REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2qrb_1_A DATA FIRST_RESID 1 DATA SEQUENCE SWEVGcGAPV PLVKcDENSP YRTITGDcNN RRSPALGAAN RALARWLPAE DATA SEQUENCE YEDGLALPFG WTQRKTRNGF RVPLAREVSN KIVGYLDEEG VLDQNRSLLF DATA SEQUENCE MQWGQIVDHD LDFAPETELG SNEHSKTQcE EYcIQGDNcF PIMFPKNDPK DATA SEQUENCE LKTQGKcMPF FRAGFVcPTP PYQSLAREQI NAVTSFLDAS LVYGSEPXLA DATA SEQUENCE SRLRNLSSPL GLMAVNQEAW DHGLAYLPFN NKKPSPcEFI NTTARVPcFL DATA SEQUENCE AGDFRASEQI LLATAHTLLL REHNRLAREL KKLNPHWNGE KLYQEARKIL DATA SEQUENCE GAFIQIITFR DYLPIVLGSE MQKWIPPYQG YNNSVDPRIS NVFTFAFRFG DATA SEQUENCE HMEVPSTVSR LDENYQPWGP EAELPLHTLF FNTWRIIKDG GIDPLVRGLL DATA SEQUENCE AKKSKLMNQD KMVTSELRNK LFQPTHKIHG FDLAAINLQR CRDHGMPGYN DATA SEQUENCE SWRGFcGLSQ PKTLKGLQTV LKNKILAKKL MDLYKTPDNI DIWIGGNAEP DATA SEQUENCE MVERGRVGPL LAcLLGRQFQ QIRDGDRFWW ENPGVFTEKQ RDSLQKVSFS DATA SEQUENCE RLIcDNTHIT KVPLHAFQAN NYPHDFVDcS TVDKLDLSPW ASREN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.604 174.600 0.007 0.000 1.055 1 S CA 0.000 58.162 58.200 -0.064 0.000 1.107 1 S CB 0.000 63.090 63.200 -0.183 0.000 0.593 2 W N 2.909 124.228 121.300 0.031 0.000 2.381 2 W HA 0.681 5.290 4.660 -0.086 0.000 0.329 2 W C -0.112 176.429 176.519 0.037 0.000 1.157 2 W CA -0.280 57.086 57.345 0.036 0.000 1.240 2 W CB 0.992 30.474 29.460 0.036 0.000 1.199 2 W HN 0.376 nan 8.180 nan 0.000 0.579 3 E N 2.756 123.153 120.200 0.329 0.000 3.170 3 E HA 0.111 4.409 4.350 -0.086 0.000 0.212 3 E C 0.638 177.310 176.600 0.119 0.000 1.143 3 E CA -0.161 56.347 56.400 0.181 0.000 1.139 3 E CB 0.563 30.357 29.700 0.156 0.000 1.346 3 E HN 0.213 nan 8.360 nan 0.000 0.432 4 V N -0.176 119.776 119.914 0.063 0.000 3.593 4 V HA 0.261 4.329 4.120 -0.086 0.000 0.275 4 V C 0.871 176.946 176.094 -0.031 0.000 1.237 4 V CA 0.357 62.619 62.300 -0.063 0.000 1.194 4 V CB -0.703 31.026 31.823 -0.155 0.000 0.949 4 V HN 0.407 nan 8.190 nan 0.000 0.467 5 G N -2.075 106.732 108.800 0.013 0.000 2.473 5 G HA2 0.508 4.416 3.960 -0.086 0.000 0.298 5 G HA3 0.508 4.416 3.960 -0.086 0.000 0.298 5 G C -1.657 173.256 174.900 0.021 0.000 1.575 5 G CA 0.083 45.188 45.100 0.008 0.000 0.846 5 G HN 0.205 nan 8.290 nan 0.000 0.585 6 c N -0.804 117.798 118.600 0.003 0.000 3.259 6 c HA 0.979 5.497 4.570 -0.086 0.000 0.344 6 c C -0.107 173.966 174.090 -0.030 0.000 1.401 6 c CA 0.658 56.979 56.329 -0.013 0.000 1.219 6 c CB 1.545 44.037 42.510 -0.031 0.000 1.521 6 c HN 2.464 nan 8.230 nan 0.000 0.455 7 G N 0.873 109.641 108.800 -0.052 0.000 2.864 7 G HA2 0.623 4.531 3.960 -0.086 0.000 0.223 7 G HA3 0.623 4.531 3.960 -0.086 0.000 0.223 7 G C -0.414 174.451 174.900 -0.058 0.000 3.561 7 G CA 0.536 45.606 45.100 -0.050 0.000 0.548 7 G HN 1.577 nan 8.290 nan 0.000 0.377 8 A N 2.681 125.451 122.820 -0.083 0.000 1.935 8 A HA 0.649 4.918 4.320 -0.086 0.000 0.202 8 A C -0.877 176.658 177.584 -0.081 0.000 1.772 8 A CA 0.259 52.247 52.037 -0.081 0.000 1.013 8 A CB -0.261 18.677 19.000 -0.102 0.000 1.077 8 A HN 0.348 nan 8.150 nan 0.000 0.565 9 P HA 0.011 nan 4.420 nan 0.000 0.261 9 P C 0.012 177.274 177.300 -0.063 0.000 1.288 9 P CA 0.868 63.909 63.100 -0.098 0.000 0.751 9 P CB -0.444 31.172 31.700 -0.140 0.000 1.103 10 V N -3.268 116.617 119.914 -0.048 0.000 2.154 10 V HA 0.399 4.467 4.120 -0.086 0.000 0.265 10 V C -2.411 173.679 176.094 -0.007 0.000 1.293 10 V CA -2.721 59.565 62.300 -0.024 0.000 1.205 10 V CB -0.483 31.326 31.823 -0.023 0.000 1.306 10 V HN -0.098 nan 8.190 nan 0.000 0.479 11 P HA 0.125 nan 4.420 nan 0.000 0.267 11 P C -0.880 176.431 177.300 0.019 0.000 1.175 11 P CA 0.589 63.696 63.100 0.012 0.000 0.763 11 P CB 0.240 31.953 31.700 0.021 0.000 0.795 12 L N 1.964 123.196 121.223 0.016 0.000 2.568 12 L HA 0.700 4.988 4.340 -0.086 0.000 0.262 12 L C -0.409 176.471 176.870 0.017 0.000 0.980 12 L CA -1.072 53.778 54.840 0.017 0.000 0.882 12 L CB 0.655 42.718 42.059 0.008 0.000 1.198 12 L HN 0.192 nan 8.230 nan 0.000 0.425 13 V N -0.881 119.047 119.914 0.023 0.000 3.253 13 V HA 0.630 4.698 4.120 -0.086 0.000 0.300 13 V C -0.064 176.045 176.094 0.025 0.000 1.398 13 V CA -1.234 61.078 62.300 0.020 0.000 1.067 13 V CB 1.678 33.511 31.823 0.018 0.000 1.102 13 V HN 0.571 nan 8.190 nan 0.000 0.455 14 K N -0.228 120.185 120.400 0.021 0.000 2.219 14 K HA 0.503 4.771 4.320 -0.086 0.000 0.258 14 K C -0.632 175.985 176.600 0.029 0.000 1.008 14 K CA -0.244 56.058 56.287 0.024 0.000 0.928 14 K CB 0.777 33.288 32.500 0.019 0.000 0.983 14 K HN 0.765 nan 8.250 nan 0.000 0.484 15 c N 1.420 120.038 118.600 0.031 0.000 2.401 15 c HA 0.066 4.585 4.570 -0.086 0.000 0.365 15 c C 1.712 175.820 174.090 0.030 0.000 1.250 15 c CA -0.532 55.819 56.329 0.037 0.000 2.131 15 c CB 0.501 43.036 42.510 0.041 0.000 2.445 15 c HN 0.873 nan 8.230 nan 0.000 0.550 16 D N 0.208 120.627 120.400 0.033 0.000 2.240 16 D HA -0.051 4.538 4.640 -0.086 0.000 0.206 16 D C 1.356 177.667 176.300 0.019 0.000 0.963 16 D CA 0.835 54.849 54.000 0.024 0.000 0.863 16 D CB 0.113 40.928 40.800 0.026 0.000 0.973 16 D HN 0.820 nan 8.370 nan 0.000 0.501 17 E N -1.187 119.030 120.200 0.028 0.000 4.145 17 E HA -0.309 3.989 4.350 -0.086 0.000 0.296 17 E C 0.599 177.198 176.600 -0.002 0.000 0.666 17 E CA 1.494 57.904 56.400 0.017 0.000 1.214 17 E CB -1.221 28.485 29.700 0.011 0.000 1.679 17 E HN 0.269 nan 8.360 nan 0.000 0.406 18 N N -0.527 118.170 118.700 -0.007 0.000 2.184 18 N HA 0.116 4.804 4.740 -0.086 0.000 0.206 18 N C -0.636 174.847 175.510 -0.046 0.000 1.151 18 N CA 0.300 53.333 53.050 -0.029 0.000 0.878 18 N CB 0.977 39.448 38.487 -0.028 0.000 1.014 18 N HN 0.011 nan 8.380 nan 0.000 0.512 19 S N 1.015 116.701 115.700 -0.023 0.000 2.549 19 S HA 0.138 4.557 4.470 -0.086 0.000 0.283 19 S C -1.858 172.685 174.600 -0.095 0.000 1.320 19 S CA -1.102 57.062 58.200 -0.059 0.000 1.058 19 S CB 0.684 63.891 63.200 0.011 0.000 0.882 19 S HN 0.098 nan 8.310 nan 0.000 0.498 20 P HA 0.204 nan 4.420 nan 0.000 0.253 20 P C -1.138 175.911 177.300 -0.417 0.000 1.260 20 P CA 0.296 63.162 63.100 -0.389 0.000 0.800 20 P CB -0.003 31.304 31.700 -0.654 0.000 1.162 21 Y N -0.465 119.787 120.300 -0.081 0.000 2.468 21 Y HA 0.467 4.962 4.550 -0.092 0.000 0.342 21 Y C 1.127 176.652 175.900 -0.624 0.000 1.021 21 Y CA -1.581 56.307 58.100 -0.355 0.000 1.079 21 Y CB 1.182 39.507 38.460 -0.225 0.000 1.226 21 Y HN -0.346 nan 8.280 nan 0.000 0.460 22 R N 0.457 120.499 120.500 -0.764 0.000 2.641 22 R HA 0.329 4.617 4.340 -0.086 0.000 0.269 22 R C 0.366 176.519 176.300 -0.245 0.000 1.074 22 R CA -0.214 55.460 56.100 -0.710 0.000 1.133 22 R CB 0.441 30.393 30.300 -0.580 0.000 1.029 22 R HN 0.837 nan 8.270 nan 0.000 0.488 23 T N -1.385 113.099 114.554 -0.117 0.000 2.770 23 T HA 0.171 4.469 4.350 -0.086 0.000 0.281 23 T C 1.445 176.145 174.700 0.001 0.000 0.981 23 T CA -0.833 61.254 62.100 -0.022 0.000 0.955 23 T CB 0.602 69.487 68.868 0.028 0.000 1.060 23 T HN 0.278 nan 8.240 nan 0.000 0.531 24 I N 1.210 121.802 120.570 0.036 0.000 2.480 24 I HA -0.046 4.073 4.170 -0.086 0.000 0.251 24 I C 2.772 178.946 176.117 0.096 0.000 1.124 24 I CA 1.675 63.014 61.300 0.065 0.000 1.444 24 I CB -1.432 36.608 38.000 0.067 0.000 1.098 24 I HN 0.965 nan 8.210 nan 0.000 0.428 25 T N -2.020 112.590 114.554 0.093 0.000 3.148 25 T HA 0.209 4.507 4.350 -0.086 0.000 0.253 25 T C 1.579 176.375 174.700 0.161 0.000 1.134 25 T CA 0.711 62.878 62.100 0.111 0.000 1.051 25 T CB 0.093 69.013 68.868 0.087 0.000 0.959 25 T HN 0.483 nan 8.240 nan 0.000 0.525 26 G N 1.066 109.985 108.800 0.198 0.000 2.225 26 G HA2 -0.237 3.671 3.960 -0.086 0.000 0.254 26 G HA3 -0.237 3.671 3.960 -0.086 0.000 0.254 26 G C -0.108 174.983 174.900 0.318 0.000 0.988 26 G CA 0.076 45.392 45.100 0.360 0.000 0.625 26 G HN 0.598 nan 8.290 nan 0.000 0.527 27 D N -0.401 120.114 120.400 0.191 0.000 2.419 27 D HA 0.297 4.885 4.640 -0.086 0.000 0.236 27 D C 1.514 177.892 176.300 0.130 0.000 1.165 27 D CA 1.193 55.283 54.000 0.151 0.000 0.882 27 D CB 0.720 41.580 40.800 0.100 0.000 1.201 27 D HN 0.815 nan 8.370 nan 0.000 0.443 28 c N 1.188 119.861 118.600 0.120 0.000 4.392 28 c HA -0.159 4.359 4.570 -0.086 0.000 0.280 28 c C 1.939 176.093 174.090 0.107 0.000 1.381 28 c CA 0.048 56.438 56.329 0.102 0.000 1.871 28 c CB -2.621 39.941 42.510 0.086 0.000 1.323 28 c HN 0.758 nan 8.230 nan 0.000 0.772 29 N N 1.694 120.454 118.700 0.100 0.000 2.173 29 N HA -0.085 4.603 4.740 -0.086 0.000 0.184 29 N C 0.456 175.983 175.510 0.030 0.000 1.025 29 N CA 1.201 54.252 53.050 0.001 0.000 0.852 29 N CB -0.054 38.252 38.487 -0.302 0.000 0.998 29 N HN 0.788 nan 8.380 nan 0.000 0.427 30 N N 0.973 119.756 118.700 0.138 0.000 2.422 30 N HA 0.099 4.788 4.740 -0.086 0.000 0.266 30 N C 0.606 176.188 175.510 0.120 0.000 1.007 30 N CA -0.133 53.023 53.050 0.177 0.000 0.941 30 N CB 0.894 39.511 38.487 0.216 0.000 1.115 30 N HN 0.164 nan 8.380 nan 0.000 0.492 31 R N 2.460 123.020 120.500 0.100 0.000 2.115 31 R HA 0.056 4.344 4.340 -0.086 0.000 0.226 31 R C 1.663 177.998 176.300 0.057 0.000 1.100 31 R CA 1.048 57.188 56.100 0.066 0.000 0.980 31 R CB 0.267 30.597 30.300 0.050 0.000 0.875 31 R HN 0.521 nan 8.270 nan 0.000 0.445 32 R N -0.541 119.995 120.500 0.061 0.000 2.119 32 R HA 0.086 4.374 4.340 -0.086 0.000 0.222 32 R C 0.603 176.926 176.300 0.039 0.000 1.088 32 R CA 0.679 56.803 56.100 0.040 0.000 0.984 32 R CB 0.215 30.534 30.300 0.031 0.000 0.884 32 R HN -0.095 nan 8.270 nan 0.000 0.447 33 S N 0.435 116.171 115.700 0.059 0.000 2.158 33 S HA 0.275 4.693 4.470 -0.086 0.000 0.160 33 S C -2.126 172.525 174.600 0.084 0.000 1.693 33 S CA -1.526 56.708 58.200 0.056 0.000 1.251 33 S CB 1.206 64.437 63.200 0.053 0.000 1.153 33 S HN -0.102 nan 8.310 nan 0.000 0.439 34 P HA -0.124 nan 4.420 nan 0.000 0.217 34 P C 1.036 178.400 177.300 0.106 0.000 1.151 34 P CA 1.112 64.264 63.100 0.087 0.000 0.849 34 P CB 0.224 31.961 31.700 0.062 0.000 0.787 35 A N -1.769 121.103 122.820 0.087 0.000 2.251 35 A HA 0.065 4.333 4.320 -0.086 0.000 0.209 35 A C 0.851 178.501 177.584 0.110 0.000 1.187 35 A CA -0.149 51.942 52.037 0.089 0.000 0.823 35 A CB -1.035 17.997 19.000 0.052 0.000 0.846 35 A HN 0.115 nan 8.150 nan 0.000 0.486 36 L N 0.886 122.189 121.223 0.133 0.000 2.597 36 L HA 0.416 4.704 4.340 -0.086 0.000 0.271 36 L C 1.292 178.289 176.870 0.213 0.000 1.157 36 L CA 1.531 56.460 54.840 0.148 0.000 0.928 36 L CB -0.245 41.911 42.059 0.162 0.000 1.216 36 L HN 0.637 nan 8.230 nan 0.000 0.481 37 G N 2.827 111.661 108.800 0.057 0.000 2.175 37 G HA2 -0.188 3.721 3.960 -0.086 0.000 0.244 37 G HA3 -0.188 3.721 3.960 -0.086 0.000 0.244 37 G C 0.470 175.306 174.900 -0.108 0.000 0.982 37 G CA 0.107 45.089 45.100 -0.196 0.000 0.641 37 G HN 1.121 nan 8.290 nan 0.000 0.527 38 A N 0.232 123.103 122.820 0.085 0.000 2.366 38 A HA 0.847 5.116 4.320 -0.086 0.000 0.249 38 A C 1.033 178.649 177.584 0.053 0.000 1.084 38 A CA 1.047 53.154 52.037 0.116 0.000 0.794 38 A CB 0.408 19.480 19.000 0.119 0.000 1.034 38 A HN 2.080 nan 8.150 nan 0.000 0.491 39 A N 0.866 123.729 122.820 0.072 0.000 2.332 39 A HA 0.509 4.778 4.320 -0.086 0.000 0.258 39 A C 0.755 178.361 177.584 0.036 0.000 1.087 39 A CA 0.012 52.083 52.037 0.056 0.000 0.802 39 A CB -0.158 18.892 19.000 0.083 0.000 1.042 39 A HN 1.251 nan 8.150 nan 0.000 0.489 40 N N -0.608 118.103 118.700 0.019 0.000 2.776 40 N HA -0.116 4.572 4.740 -0.086 0.000 0.250 40 N C -0.316 175.183 175.510 -0.019 0.000 1.112 40 N CA 1.097 54.141 53.050 -0.009 0.000 0.733 40 N CB -0.706 37.778 38.487 -0.006 0.000 1.097 40 N HN 0.692 nan 8.380 nan 0.000 0.558 41 R N 0.004 120.498 120.500 -0.010 0.000 2.923 41 R HA 0.774 5.062 4.340 -0.086 0.000 0.252 41 R C 0.276 176.570 176.300 -0.010 0.000 1.130 41 R CA -0.372 55.722 56.100 -0.010 0.000 1.043 41 R CB 0.696 30.998 30.300 0.004 0.000 1.205 41 R HN 0.113 nan 8.270 nan 0.000 0.495 42 A N 1.060 123.880 122.820 -0.000 0.000 2.351 42 A HA 0.404 4.672 4.320 -0.086 0.000 0.257 42 A C 0.148 177.743 177.584 0.017 0.000 1.087 42 A CA -0.406 51.640 52.037 0.014 0.000 0.798 42 A CB 0.127 19.147 19.000 0.033 0.000 1.033 42 A HN 0.519 nan 8.150 nan 0.000 0.488 43 L N 1.197 122.436 121.223 0.026 0.000 2.439 43 L HA 0.381 4.670 4.340 -0.086 0.000 0.269 43 L C 1.078 177.958 176.870 0.016 0.000 1.179 43 L CA -0.181 54.667 54.840 0.012 0.000 0.828 43 L CB 0.698 42.780 42.059 0.038 0.000 1.106 43 L HN 0.825 nan 8.230 nan 0.000 0.467 44 A N 4.068 126.875 122.820 -0.021 0.000 2.386 44 A HA 0.439 4.708 4.320 -0.086 0.000 0.248 44 A C -0.129 177.457 177.584 0.004 0.000 1.082 44 A CA -0.372 51.677 52.037 0.019 0.000 0.789 44 A CB 0.273 19.301 19.000 0.047 0.000 1.025 44 A HN 0.619 nan 8.150 nan 0.000 0.490 45 R N 1.177 121.751 120.500 0.124 0.000 2.310 45 R HA 0.153 4.441 4.340 -0.086 0.000 0.324 45 R C -0.441 176.067 176.300 0.346 0.000 0.955 45 R CA -0.379 55.824 56.100 0.173 0.000 0.830 45 R CB 0.852 31.256 30.300 0.174 0.000 1.154 45 R HN 0.951 nan 8.270 nan 0.000 0.458 46 W N 2.299 123.686 121.300 0.145 0.000 2.863 46 W HA 0.240 4.848 4.660 -0.088 0.000 0.258 46 W C 0.302 176.816 176.519 -0.007 0.000 1.298 46 W CA 0.159 57.568 57.345 0.106 0.000 1.451 46 W CB 0.157 29.651 29.460 0.058 0.000 1.107 46 W HN 0.246 nan 8.180 nan 0.000 0.641 47 L N -0.207 121.136 121.223 0.199 0.000 2.434 47 L HA 0.344 4.632 4.340 -0.086 0.000 0.260 47 L C -2.256 174.638 176.870 0.041 0.000 0.983 47 L CA -2.009 52.815 54.840 -0.028 0.000 0.820 47 L CB 2.227 44.026 42.059 -0.433 0.000 1.361 47 L HN -0.515 nan 8.230 nan 0.000 0.410 48 P HA 0.100 nan 4.420 nan 0.000 0.266 48 P C -0.599 176.718 177.300 0.029 0.000 1.195 48 P CA -0.132 62.994 63.100 0.044 0.000 0.768 48 P CB 0.633 32.351 31.700 0.031 0.000 0.838 49 A N 2.727 125.577 122.820 0.050 0.000 2.448 49 A HA 0.118 4.386 4.320 -0.086 0.000 0.239 49 A C 0.130 177.682 177.584 -0.053 0.000 1.080 49 A CA 0.112 52.132 52.037 -0.028 0.000 0.779 49 A CB -0.070 18.921 19.000 -0.015 0.000 1.026 49 A HN 0.583 nan 8.150 nan 0.000 0.499 50 E N 0.493 120.603 120.200 -0.151 0.000 2.437 50 E HA 0.357 4.655 4.350 -0.086 0.000 0.238 50 E C -1.737 174.869 176.600 0.009 0.000 0.969 50 E CA 0.086 56.504 56.400 0.029 0.000 0.759 50 E CB 0.991 30.767 29.700 0.127 0.000 1.283 50 E HN 0.661 nan 8.360 nan 0.000 0.416 51 Y N 0.581 120.921 120.300 0.066 0.000 2.453 51 Y HA 0.114 4.612 4.550 -0.086 0.000 0.326 51 Y C 1.747 177.329 175.900 -0.531 0.000 1.186 51 Y CA -0.535 57.457 58.100 -0.178 0.000 1.200 51 Y CB 1.336 39.689 38.460 -0.178 0.000 1.247 51 Y HN 0.466 nan 8.280 nan 0.000 0.482 52 E N 0.794 120.564 120.200 -0.717 0.000 2.058 52 E HA -0.250 4.048 4.350 -0.086 0.000 0.194 52 E C 0.448 176.836 176.600 -0.353 0.000 0.997 52 E CA 1.895 57.763 56.400 -0.887 0.000 0.801 52 E CB -0.012 29.327 29.700 -0.603 0.000 0.746 52 E HN 0.849 nan 8.360 nan 0.000 0.450 53 D N -1.638 118.620 120.400 -0.237 0.000 2.427 53 D HA 0.126 4.714 4.640 -0.086 0.000 0.224 53 D C 1.093 177.335 176.300 -0.096 0.000 1.157 53 D CA 0.517 54.425 54.000 -0.153 0.000 0.828 53 D CB 0.213 40.905 40.800 -0.180 0.000 0.974 53 D HN 0.331 nan 8.370 nan 0.000 0.498 54 G N 0.220 108.995 108.800 -0.042 0.000 2.205 54 G HA2 -0.372 3.536 3.960 -0.086 0.000 0.269 54 G HA3 -0.372 3.536 3.960 -0.086 0.000 0.269 54 G C 0.799 175.738 174.900 0.065 0.000 0.977 54 G CA 1.072 46.199 45.100 0.045 0.000 0.652 54 G HN 0.473 nan 8.290 nan 0.000 0.539 55 L N -2.304 118.883 121.223 -0.060 0.000 2.588 55 L HA 0.620 4.908 4.340 -0.086 0.000 0.194 55 L C 2.424 178.965 176.870 -0.548 0.000 1.070 55 L CA 1.252 55.988 54.840 -0.174 0.000 0.852 55 L CB 0.054 41.993 42.059 -0.199 0.000 1.199 55 L HN 0.436 nan 8.230 nan 0.000 0.486 56 A N -1.726 120.626 122.820 -0.780 0.000 2.414 56 A HA 0.272 4.540 4.320 -0.086 0.000 0.165 56 A C -0.133 176.843 177.584 -1.014 0.000 1.718 56 A CA -0.249 51.028 52.037 -1.268 0.000 1.268 56 A CB 0.240 18.749 19.000 -0.818 0.000 1.547 56 A HN 0.045 nan 8.150 nan 0.000 0.462 57 L N 3.014 123.837 121.223 -0.665 0.000 2.410 57 L HA 0.318 4.606 4.340 -0.086 0.000 0.273 57 L C -2.113 174.576 176.870 -0.302 0.000 1.144 57 L CA -1.660 52.798 54.840 -0.638 0.000 0.863 57 L CB 0.177 41.883 42.059 -0.589 0.000 1.140 57 L HN 0.199 nan 8.230 nan 0.000 0.463 58 P HA 0.111 nan 4.420 nan 0.000 0.276 58 P C -0.486 176.830 177.300 0.027 0.000 1.244 58 P CA -0.527 62.589 63.100 0.027 0.000 0.801 58 P CB 0.547 32.269 31.700 0.037 0.000 1.006 59 F N 0.609 120.667 119.950 0.181 0.000 2.572 59 F HA 0.302 4.777 4.527 -0.086 0.000 0.370 59 F C 1.974 177.931 175.800 0.260 0.000 1.103 59 F CA 2.257 60.370 58.000 0.188 0.000 1.286 59 F CB -0.218 38.875 39.000 0.156 0.000 1.105 59 F HN 0.719 nan 8.300 nan 0.000 0.583 60 G N 2.740 111.777 108.800 0.396 0.000 2.213 60 G HA2 -0.296 3.613 3.960 -0.086 0.000 0.236 60 G HA3 -0.296 3.613 3.960 -0.086 0.000 0.236 60 G C 1.050 176.144 174.900 0.324 0.000 0.991 60 G CA 0.176 45.478 45.100 0.338 0.000 0.629 60 G HN 0.778 nan 8.290 nan 0.000 0.517 61 W N 1.768 123.114 121.300 0.077 0.000 2.379 61 W HA 0.103 4.711 4.660 -0.086 0.000 0.307 61 W C 0.107 176.620 176.519 -0.010 0.000 1.200 61 W CA 1.887 59.208 57.345 -0.040 0.000 1.297 61 W CB -0.245 29.054 29.460 -0.268 0.000 1.140 61 W HN 0.200 nan 8.180 nan 0.000 0.507 62 T N 2.836 117.528 114.554 0.230 0.000 2.738 62 T HA 0.163 4.461 4.350 -0.086 0.000 0.298 62 T C -0.212 174.533 174.700 0.076 0.000 0.962 62 T CA -0.263 61.910 62.100 0.122 0.000 0.972 62 T CB 1.146 70.104 68.868 0.150 0.000 0.928 62 T HN -0.086 nan 8.240 nan 0.000 0.474 63 Q N 2.796 122.611 119.800 0.025 0.000 3.141 63 Q HA 0.204 4.493 4.340 -0.086 0.000 0.304 63 Q C 1.341 177.361 176.000 0.033 0.000 1.305 63 Q CA -0.012 55.809 55.803 0.030 0.000 0.929 63 Q CB -0.333 28.404 28.738 -0.002 0.000 1.701 63 Q HN 0.763 nan 8.270 nan 0.000 0.483 64 R N -2.772 117.757 120.500 0.049 0.000 2.243 64 R HA 0.147 4.435 4.340 -0.086 0.000 0.168 64 R C -0.300 176.030 176.300 0.051 0.000 0.848 64 R CA -0.448 55.676 56.100 0.040 0.000 1.662 64 R CB 0.293 30.609 30.300 0.026 0.000 1.566 64 R HN -0.122 nan 8.270 nan 0.000 0.460 65 K N 2.857 123.299 120.400 0.070 0.000 2.211 65 K HA 0.249 4.518 4.320 -0.086 0.000 0.275 65 K C -0.249 176.432 176.600 0.135 0.000 1.024 65 K CA 0.078 56.415 56.287 0.084 0.000 0.887 65 K CB 2.047 34.589 32.500 0.071 0.000 1.084 65 K HN 0.288 nan 8.250 nan 0.000 0.463 66 T N -0.176 114.460 114.554 0.137 0.000 2.910 66 T HA 0.412 4.710 4.350 -0.086 0.000 0.279 66 T C 0.005 174.875 174.700 0.284 0.000 0.989 66 T CA -0.921 61.286 62.100 0.178 0.000 0.968 66 T CB 1.606 70.523 68.868 0.082 0.000 1.135 66 T HN 0.514 nan 8.240 nan 0.000 0.562 67 R N 0.918 121.562 120.500 0.240 0.000 2.320 67 R HA 0.285 4.574 4.340 -0.086 0.000 0.319 67 R C -0.452 175.896 176.300 0.080 0.000 0.969 67 R CA -0.393 55.782 56.100 0.124 0.000 0.857 67 R CB -0.056 30.101 30.300 -0.238 0.000 1.160 67 R HN 0.829 nan 8.270 nan 0.000 0.491 68 N N 2.998 121.740 118.700 0.069 0.000 2.725 68 N HA -0.211 4.477 4.740 -0.086 0.000 0.249 68 N C 0.572 176.070 175.510 -0.019 0.000 1.103 68 N CA 1.608 54.692 53.050 0.056 0.000 0.707 68 N CB -1.025 37.517 38.487 0.091 0.000 1.043 68 N HN 1.078 nan 8.380 nan 0.000 0.553 69 G N -2.351 106.377 108.800 -0.121 0.000 2.234 69 G HA2 -0.288 3.620 3.960 -0.086 0.000 0.235 69 G HA3 -0.288 3.620 3.960 -0.086 0.000 0.235 69 G C -0.049 174.460 174.900 -0.651 0.000 0.997 69 G CA 0.348 45.184 45.100 -0.440 0.000 0.623 69 G HN 0.369 nan 8.290 nan 0.000 0.514 70 F N 0.225 120.207 119.950 0.054 0.000 2.611 70 F HA 0.778 5.253 4.527 -0.086 0.000 0.324 70 F C 0.821 176.662 175.800 0.068 0.000 1.061 70 F CA -1.208 56.824 58.000 0.053 0.000 0.954 70 F CB 1.144 40.172 39.000 0.048 0.000 1.301 70 F HN -0.079 nan 8.300 nan 0.000 0.482 71 R N 0.667 121.326 120.500 0.265 0.000 2.539 71 R HA 0.509 4.798 4.340 -0.086 0.000 0.275 71 R C -0.987 175.407 176.300 0.157 0.000 1.077 71 R CA -0.672 55.535 56.100 0.178 0.000 1.097 71 R CB 1.066 31.439 30.300 0.121 0.000 1.018 71 R HN 0.531 nan 8.270 nan 0.000 0.483 72 V N 1.440 121.445 119.914 0.152 0.000 2.461 72 V HA 0.349 4.418 4.120 -0.086 0.000 0.275 72 V C -1.762 174.345 176.094 0.022 0.000 1.047 72 V CA -2.033 60.338 62.300 0.118 0.000 0.955 72 V CB 0.661 32.599 31.823 0.191 0.000 0.988 72 V HN 0.707 nan 8.190 nan 0.000 0.471 73 P HA 0.233 nan 4.420 nan 0.000 0.268 73 P C -0.021 177.220 177.300 -0.099 0.000 1.205 73 P CA -0.423 62.577 63.100 -0.166 0.000 0.771 73 P CB 0.877 32.353 31.700 -0.374 0.000 0.858 74 L N 1.764 122.947 121.223 -0.067 0.000 2.543 74 L HA -0.064 4.225 4.340 -0.086 0.000 0.285 74 L C 2.085 178.923 176.870 -0.053 0.000 1.236 74 L CA -0.128 54.679 54.840 -0.055 0.000 0.871 74 L CB -0.129 41.904 42.059 -0.044 0.000 1.121 74 L HN 0.501 nan 8.230 nan 0.000 0.501 75 A N 3.341 126.122 122.820 -0.065 0.000 1.865 75 A HA -0.239 4.029 4.320 -0.086 0.000 0.217 75 A C 2.286 179.873 177.584 0.005 0.000 1.191 75 A CA 1.956 53.971 52.037 -0.037 0.000 0.623 75 A CB -0.428 18.503 19.000 -0.116 0.000 0.826 75 A HN 0.879 nan 8.150 nan 0.000 0.444 76 R N 0.335 120.836 120.500 0.002 0.000 2.105 76 R HA -0.165 4.123 4.340 -0.086 0.000 0.239 76 R C 2.020 178.349 176.300 0.049 0.000 1.135 76 R CA 2.144 58.279 56.100 0.058 0.000 0.967 76 R CB -0.571 29.809 30.300 0.133 0.000 0.861 76 R HN 0.733 nan 8.270 nan 0.000 0.442 77 E N -0.696 119.515 120.200 0.020 0.000 2.072 77 E HA -0.131 4.168 4.350 -0.086 0.000 0.191 77 E C 1.677 178.279 176.600 0.003 0.000 0.985 77 E CA 1.490 57.891 56.400 0.001 0.000 0.801 77 E CB 0.027 29.710 29.700 -0.028 0.000 0.750 77 E HN 0.213 nan 8.360 nan 0.000 0.452 78 V N 0.627 120.542 119.914 0.002 0.000 2.407 78 V HA -0.242 3.826 4.120 -0.086 0.000 0.248 78 V C 2.466 178.618 176.094 0.097 0.000 1.055 78 V CA 1.818 64.140 62.300 0.036 0.000 1.049 78 V CB -0.541 31.332 31.823 0.082 0.000 0.662 78 V HN 0.320 nan 8.190 nan 0.000 0.455 79 S N 0.246 116.011 115.700 0.108 0.000 2.356 79 S HA -0.201 4.218 4.470 -0.086 0.000 0.223 79 S C 1.938 176.596 174.600 0.097 0.000 1.032 79 S CA 1.841 60.121 58.200 0.134 0.000 1.005 79 S CB -0.370 62.901 63.200 0.119 0.000 0.867 79 S HN 0.658 nan 8.310 nan 0.000 0.449 80 N N 1.370 120.106 118.700 0.059 0.000 2.106 80 N HA -0.006 4.683 4.740 -0.086 0.000 0.188 80 N C 1.683 177.216 175.510 0.039 0.000 1.029 80 N CA 1.080 54.152 53.050 0.036 0.000 0.848 80 N CB -0.259 38.235 38.487 0.011 0.000 1.007 80 N HN 0.452 nan 8.380 nan 0.000 0.423 81 K N -0.024 120.396 120.400 0.034 0.000 2.228 81 K HA 0.126 4.394 4.320 -0.086 0.000 0.202 81 K C 1.627 178.253 176.600 0.045 0.000 1.051 81 K CA 0.590 56.894 56.287 0.029 0.000 0.960 81 K CB 0.434 32.938 32.500 0.008 0.000 0.743 81 K HN 0.230 nan 8.250 nan 0.000 0.458 82 I N -0.599 120.010 120.570 0.064 0.000 3.673 82 I HA -0.111 4.008 4.170 -0.086 0.000 0.281 82 I C 1.844 178.020 176.117 0.099 0.000 1.182 82 I CA 0.202 61.545 61.300 0.071 0.000 1.391 82 I CB 0.515 38.556 38.000 0.070 0.000 1.383 82 I HN -0.269 nan 8.210 nan 0.000 0.456 83 V N 0.994 120.988 119.914 0.134 0.000 2.719 83 V HA 0.073 4.141 4.120 -0.086 0.000 0.252 83 V C 1.397 177.623 176.094 0.220 0.000 1.065 83 V CA 0.999 63.408 62.300 0.182 0.000 1.086 83 V CB -1.168 30.807 31.823 0.254 0.000 0.700 83 V HN 0.397 nan 8.190 nan 0.000 0.467 84 G N -0.543 108.360 108.800 0.171 0.000 2.537 84 G HA2 0.483 4.391 3.960 -0.086 0.000 0.273 84 G HA3 0.483 4.391 3.960 -0.086 0.000 0.273 84 G C -0.928 174.117 174.900 0.242 0.000 1.189 84 G CA 0.012 45.202 45.100 0.150 0.000 0.881 84 G HN 0.528 nan 8.290 nan 0.000 0.535 85 Y N -2.021 118.311 120.300 0.052 0.000 2.641 85 Y HA 0.523 5.021 4.550 -0.086 0.000 0.333 85 Y C -0.297 175.628 175.900 0.042 0.000 1.174 85 Y CA -1.218 56.909 58.100 0.044 0.000 1.057 85 Y CB 0.828 39.317 38.460 0.048 0.000 1.322 85 Y HN 0.283 nan 8.280 nan 0.000 0.457 86 L N 0.102 121.405 121.223 0.134 0.000 2.445 86 L HA 0.210 4.499 4.340 -0.086 0.000 0.207 86 L C -0.005 176.937 176.870 0.119 0.000 1.053 86 L CA 0.302 55.161 54.840 0.032 0.000 0.841 86 L CB 0.249 42.333 42.059 0.041 0.000 1.074 86 L HN 0.651 nan 8.230 nan 0.000 0.479 87 D N 0.846 121.395 120.400 0.249 0.000 2.316 87 D HA 0.029 4.617 4.640 -0.086 0.000 0.245 87 D C 0.753 177.239 176.300 0.311 0.000 1.171 87 D CA 0.156 54.285 54.000 0.214 0.000 0.856 87 D CB 1.183 42.068 40.800 0.141 0.000 1.090 87 D HN -0.011 nan 8.370 nan 0.000 0.476 88 E N 2.230 122.576 120.200 0.244 0.000 2.478 88 E HA -0.049 4.249 4.350 -0.086 0.000 0.194 88 E C 0.218 176.906 176.600 0.147 0.000 1.045 88 E CA 0.070 56.624 56.400 0.256 0.000 0.868 88 E CB 0.097 29.912 29.700 0.191 0.000 0.885 88 E HN 0.628 nan 8.360 nan 0.000 0.505 89 E N 0.488 120.754 120.200 0.110 0.000 2.417 89 E HA 0.115 4.413 4.350 -0.086 0.000 0.261 89 E C 0.470 177.103 176.600 0.054 0.000 1.000 89 E CA 0.603 57.047 56.400 0.074 0.000 0.919 89 E CB 0.152 29.889 29.700 0.062 0.000 0.955 89 E HN 0.272 nan 8.360 nan 0.000 0.455 90 G N 3.190 112.019 108.800 0.048 0.000 2.198 90 G HA2 -0.266 3.643 3.960 -0.086 0.000 0.260 90 G HA3 -0.266 3.643 3.960 -0.086 0.000 0.260 90 G C 0.509 175.421 174.900 0.020 0.000 1.025 90 G CA 0.264 45.384 45.100 0.032 0.000 0.769 90 G HN 0.532 nan 8.290 nan 0.000 0.507 91 V N 0.030 119.963 119.914 0.032 0.000 3.660 91 V HA 0.390 4.458 4.120 -0.086 0.000 0.276 91 V C 1.481 177.603 176.094 0.047 0.000 1.317 91 V CA 0.369 62.677 62.300 0.012 0.000 1.097 91 V CB -0.053 31.777 31.823 0.011 0.000 0.863 91 V HN 0.418 nan 8.190 nan 0.000 0.438 92 L N 0.843 122.103 121.223 0.063 0.000 2.417 92 L HA 0.315 4.603 4.340 -0.086 0.000 0.268 92 L C 0.266 177.179 176.870 0.071 0.000 1.158 92 L CA -0.111 54.776 54.840 0.079 0.000 0.819 92 L CB 0.292 42.400 42.059 0.082 0.000 1.112 92 L HN 0.074 nan 8.230 nan 0.000 0.458 93 D N 2.130 122.583 120.400 0.088 0.000 2.336 93 D HA -0.011 4.578 4.640 -0.086 0.000 0.249 93 D C 0.719 177.053 176.300 0.057 0.000 1.213 93 D CA -0.125 53.919 54.000 0.074 0.000 0.870 93 D CB 1.198 42.059 40.800 0.102 0.000 1.076 93 D HN 0.403 nan 8.370 nan 0.000 0.483 94 Q N 2.442 122.265 119.800 0.038 0.000 2.508 94 Q HA -0.113 4.175 4.340 -0.086 0.000 0.214 94 Q C 0.330 176.343 176.000 0.020 0.000 0.979 94 Q CA 0.709 56.532 55.803 0.032 0.000 0.911 94 Q CB 0.037 28.789 28.738 0.024 0.000 0.969 94 Q HN 0.389 nan 8.270 nan 0.000 0.504 95 N N 0.136 118.838 118.700 0.002 0.000 2.545 95 N HA 0.072 4.761 4.740 -0.086 0.000 0.283 95 N C -1.390 174.081 175.510 -0.064 0.000 1.596 95 N CA -0.048 52.987 53.050 -0.025 0.000 0.862 95 N CB 0.578 39.037 38.487 -0.046 0.000 1.422 95 N HN -0.154 nan 8.380 nan 0.000 0.489 96 R N 0.455 120.945 120.500 -0.017 0.000 2.518 96 R HA 0.285 4.573 4.340 -0.086 0.000 0.287 96 R C -0.396 175.985 176.300 0.134 0.000 1.135 96 R CA -0.449 55.642 56.100 -0.016 0.000 0.967 96 R CB 0.999 31.237 30.300 -0.103 0.000 1.212 96 R HN 0.313 nan 8.270 nan 0.000 0.422 97 S N 1.734 117.535 115.700 0.168 0.000 2.596 97 S HA 0.162 4.581 4.470 -0.086 0.000 0.260 97 S C 1.463 176.203 174.600 0.233 0.000 1.336 97 S CA -0.669 57.636 58.200 0.175 0.000 0.993 97 S CB 0.799 64.075 63.200 0.128 0.000 0.923 97 S HN 0.674 nan 8.310 nan 0.000 0.567 98 L N 0.301 121.631 121.223 0.179 0.000 2.265 98 L HA -0.050 4.239 4.340 -0.086 0.000 0.215 98 L C 2.225 179.195 176.870 0.166 0.000 1.117 98 L CA 0.846 55.786 54.840 0.167 0.000 0.782 98 L CB -0.450 41.681 42.059 0.120 0.000 0.914 98 L HN 0.802 nan 8.230 nan 0.000 0.441 99 L N -1.050 120.258 121.223 0.141 0.000 2.201 99 L HA -0.227 4.061 4.340 -0.086 0.000 0.212 99 L C 2.123 179.177 176.870 0.307 0.000 1.105 99 L CA 1.515 56.394 54.840 0.066 0.000 0.775 99 L CB -0.596 41.338 42.059 -0.208 0.000 0.913 99 L HN 0.185 nan 8.230 nan 0.000 0.440 100 F N -0.406 119.738 119.950 0.322 0.000 2.134 100 F HA -0.248 4.226 4.527 -0.089 0.000 0.299 100 F C 2.350 178.372 175.800 0.371 0.000 1.097 100 F CA 2.070 60.359 58.000 0.483 0.000 1.264 100 F CB -0.364 38.851 39.000 0.358 0.000 1.001 100 F HN 0.220 nan 8.300 nan 0.000 0.479 101 M N 0.247 119.912 119.600 0.109 0.000 2.099 101 M HA -0.182 4.246 4.480 -0.086 0.000 0.262 101 M C 2.153 178.397 176.300 -0.093 0.000 1.067 101 M CA 1.801 57.059 55.300 -0.070 0.000 1.124 101 M CB -0.987 31.639 32.600 0.043 0.000 1.353 101 M HN 0.312 nan 8.290 nan 0.000 0.410 102 Q N -0.133 119.666 119.800 -0.001 0.000 2.170 102 Q HA -0.201 4.087 4.340 -0.086 0.000 0.203 102 Q C 1.863 177.820 176.000 -0.072 0.000 0.976 102 Q CA 2.007 57.786 55.803 -0.040 0.000 0.858 102 Q CB -0.830 27.918 28.738 0.017 0.000 0.907 102 Q HN 0.713 nan 8.270 nan 0.000 0.433 103 W N -0.269 120.911 121.300 -0.200 0.000 2.402 103 W HA -0.047 4.563 4.660 -0.085 0.000 0.286 103 W C 1.565 177.790 176.519 -0.489 0.000 1.221 103 W CA 1.233 58.404 57.345 -0.289 0.000 1.257 103 W CB -0.230 29.133 29.460 -0.163 0.000 1.120 103 W HN 0.322 nan 8.180 nan 0.000 0.551 104 G N 0.293 108.790 108.800 -0.504 0.000 2.418 104 G HA2 -0.359 3.549 3.960 -0.086 0.000 0.217 104 G HA3 -0.359 3.549 3.960 -0.086 0.000 0.217 104 G C 1.388 175.870 174.900 -0.697 0.000 1.158 104 G CA 1.032 45.798 45.100 -0.556 0.000 0.771 104 G HN 0.382 nan 8.290 nan 0.000 0.545 105 Q N -0.349 119.080 119.800 -0.618 0.000 2.224 105 Q HA 0.007 4.296 4.340 -0.086 0.000 0.203 105 Q C 2.460 177.965 176.000 -0.826 0.000 0.970 105 Q CA 0.661 56.033 55.803 -0.720 0.000 0.865 105 Q CB -0.145 28.261 28.738 -0.554 0.000 0.922 105 Q HN 0.579 nan 8.270 nan 0.000 0.445 106 I N -0.589 119.561 120.570 -0.699 0.000 2.133 106 I HA -0.264 3.854 4.170 -0.086 0.000 0.238 106 I C 2.184 177.976 176.117 -0.542 0.000 1.074 106 I CA 0.772 61.663 61.300 -0.681 0.000 1.342 106 I CB -0.203 37.248 38.000 -0.914 0.000 1.053 106 I HN 0.060 nan 8.210 nan 0.000 0.404 107 V N 0.800 120.352 119.914 -0.602 0.000 2.282 107 V HA -0.381 3.687 4.120 -0.086 0.000 0.249 107 V C 2.314 178.486 176.094 0.131 0.000 1.057 107 V CA 2.316 64.509 62.300 -0.178 0.000 1.032 107 V CB -0.724 31.099 31.823 -0.000 0.000 0.645 107 V HN 0.562 nan 8.190 nan 0.000 0.447 108 D N -0.682 119.715 120.400 -0.005 0.000 2.106 108 D HA -0.247 4.342 4.640 -0.086 0.000 0.191 108 D C 1.940 178.334 176.300 0.157 0.000 0.997 108 D CA 2.014 56.027 54.000 0.021 0.000 0.834 108 D CB -0.169 40.251 40.800 -0.634 0.000 0.956 108 D HN 0.690 nan 8.370 nan 0.000 0.448 109 H N -0.540 118.460 119.070 -0.117 0.000 2.491 109 H HA -0.079 4.425 4.556 -0.086 0.000 0.290 109 H C 1.690 177.003 175.328 -0.024 0.000 1.050 109 H CA 0.526 56.519 56.048 -0.090 0.000 1.309 109 H CB 0.341 30.019 29.762 -0.140 0.000 1.392 109 H HN 0.202 nan 8.280 nan 0.000 0.554 110 D N 0.703 121.173 120.400 0.118 0.000 2.194 110 D HA -0.074 4.515 4.640 -0.086 0.000 0.204 110 D C 2.046 178.442 176.300 0.160 0.000 0.964 110 D CA 0.487 54.556 54.000 0.115 0.000 0.846 110 D CB 0.363 41.217 40.800 0.090 0.000 0.962 110 D HN 0.362 nan 8.370 nan 0.000 0.490 111 L N 0.192 121.538 121.223 0.205 0.000 2.145 111 L HA 0.094 4.382 4.340 -0.086 0.000 0.201 111 L C 0.719 177.690 176.870 0.168 0.000 1.075 111 L CA 0.670 55.627 54.840 0.196 0.000 0.773 111 L CB -0.081 42.150 42.059 0.287 0.000 0.936 111 L HN 0.020 nan 8.230 nan 0.000 0.451 112 D N -1.760 118.764 120.400 0.207 0.000 2.581 112 D HA 0.398 4.987 4.640 -0.086 0.000 0.232 112 D C -1.408 175.031 176.300 0.231 0.000 1.143 112 D CA -0.418 53.690 54.000 0.180 0.000 0.881 112 D CB 3.223 44.121 40.800 0.165 0.000 1.500 112 D HN -0.187 nan 8.370 nan 0.000 0.458 113 F N 0.583 120.530 119.950 -0.005 0.000 3.102 113 F HA 0.470 4.947 4.527 -0.085 0.000 0.359 113 F C -1.823 173.972 175.800 -0.007 0.000 1.243 113 F CA -0.991 56.989 58.000 -0.033 0.000 1.215 113 F CB 1.322 40.302 39.000 -0.034 0.000 1.549 113 F HN 0.590 nan 8.300 nan 0.000 0.657 114 A N 8.206 130.935 122.820 -0.152 0.000 2.690 114 A HA 0.646 4.915 4.320 -0.086 0.000 0.342 114 A C -2.559 174.784 177.584 -0.403 0.000 1.410 114 A CA -1.378 50.532 52.037 -0.212 0.000 0.958 114 A CB -0.463 18.597 19.000 0.100 0.000 1.153 114 A HN 0.398 nan 8.150 nan 0.000 0.497 115 P HA 0.109 nan 4.420 nan 0.000 0.269 115 P C -0.231 176.904 177.300 -0.274 0.000 1.215 115 P CA 0.068 62.773 63.100 -0.658 0.000 0.780 115 P CB 0.843 32.076 31.700 -0.779 0.000 0.898 116 E N 0.129 120.218 120.200 -0.185 0.000 2.392 116 E HA 0.157 4.455 4.350 -0.086 0.000 0.259 116 E C 0.406 176.942 176.600 -0.108 0.000 1.108 116 E CA -0.308 56.028 56.400 -0.107 0.000 0.916 116 E CB 0.249 29.889 29.700 -0.100 0.000 0.989 116 E HN 0.496 nan 8.360 nan 0.000 0.432 117 T N -0.940 113.594 114.554 -0.034 0.000 2.898 117 T HA 0.044 4.342 4.350 -0.086 0.000 0.301 117 T C 0.671 175.312 174.700 -0.098 0.000 1.049 117 T CA -0.499 61.583 62.100 -0.031 0.000 1.095 117 T CB 1.545 70.466 68.868 0.088 0.000 0.976 117 T HN 0.592 nan 8.240 nan 0.000 0.539 118 E N 0.773 120.907 120.200 -0.109 0.000 2.275 118 E HA 0.345 4.643 4.350 -0.086 0.000 0.239 118 E C 0.151 176.686 176.600 -0.109 0.000 0.897 118 E CA -0.366 55.950 56.400 -0.140 0.000 1.044 118 E CB -0.067 29.550 29.700 -0.139 0.000 1.416 118 E HN 0.596 nan 8.360 nan 0.000 0.513 119 L N 0.777 121.952 121.223 -0.080 0.000 3.468 119 L HA -0.158 4.130 4.340 -0.086 0.000 0.537 119 L C 0.016 176.848 176.870 -0.064 0.000 1.321 119 L CA 0.422 55.231 54.840 -0.051 0.000 0.899 119 L CB -1.513 40.540 42.059 -0.010 0.000 1.635 119 L HN 0.639 nan 8.230 nan 0.000 0.856 120 G N 0.297 109.050 108.800 -0.079 0.000 2.870 120 G HA2 0.036 3.945 3.960 -0.086 0.000 0.685 120 G HA3 0.036 3.945 3.960 -0.086 0.000 0.685 120 G C -0.048 174.793 174.900 -0.099 0.000 1.556 120 G CA -0.065 44.986 45.100 -0.080 0.000 1.042 120 G HN 1.603 nan 8.290 nan 0.000 0.592 121 S N 0.067 115.711 115.700 -0.094 0.000 2.532 121 S HA 0.738 5.156 4.470 -0.086 0.000 0.301 121 S C 0.694 175.251 174.600 -0.071 0.000 1.083 121 S CA 0.399 58.539 58.200 -0.099 0.000 1.025 121 S CB 2.032 65.167 63.200 -0.109 0.000 1.056 121 S HN 2.494 nan 8.310 nan 0.000 0.494 122 N N -0.138 118.526 118.700 -0.060 0.000 3.031 122 N HA -0.174 4.514 4.740 -0.086 0.000 0.232 122 N C -0.595 174.893 175.510 -0.037 0.000 0.958 122 N CA 0.590 53.609 53.050 -0.051 0.000 0.964 122 N CB -0.954 37.502 38.487 -0.051 0.000 1.086 122 N HN 0.767 nan 8.380 nan 0.000 0.558 123 E N -0.021 120.165 120.200 -0.024 0.000 2.342 123 E HA 0.269 4.568 4.350 -0.086 0.000 0.257 123 E C 0.336 176.998 176.600 0.103 0.000 1.150 123 E CA 0.108 56.517 56.400 0.016 0.000 0.926 123 E CB 0.502 30.192 29.700 -0.016 0.000 1.074 123 E HN 0.391 nan 8.360 nan 0.000 0.449 124 H N -0.125 118.940 119.070 -0.010 0.000 3.052 124 H HA 0.146 4.651 4.556 -0.086 0.000 0.257 124 H C 0.663 176.003 175.328 0.019 0.000 1.193 124 H CA 0.573 56.624 56.048 0.005 0.000 1.072 124 H CB 0.678 30.437 29.762 -0.005 0.000 1.685 124 H HN 0.484 nan 8.280 nan 0.000 0.630 125 S N -0.344 115.413 115.700 0.096 0.000 2.492 125 S HA 0.022 4.440 4.470 -0.086 0.000 0.218 125 S C 1.536 176.230 174.600 0.156 0.000 1.016 125 S CA -0.159 58.090 58.200 0.081 0.000 0.916 125 S CB 0.180 63.434 63.200 0.090 0.000 0.791 125 S HN 0.218 nan 8.310 nan 0.000 0.513 126 K N 0.681 121.150 120.400 0.115 0.000 2.365 126 K HA 0.100 4.369 4.320 -0.086 0.000 0.199 126 K C 1.616 178.346 176.600 0.216 0.000 1.045 126 K CA 1.245 57.607 56.287 0.125 0.000 0.962 126 K CB -0.172 32.285 32.500 -0.071 0.000 0.759 126 K HN 0.319 nan 8.250 nan 0.000 0.469 127 T N 0.546 115.186 114.554 0.143 0.000 3.021 127 T HA -0.073 4.226 4.350 -0.086 0.000 0.245 127 T C 1.743 176.494 174.700 0.085 0.000 1.028 127 T CA 0.478 62.648 62.100 0.116 0.000 1.139 127 T CB 0.148 69.058 68.868 0.070 0.000 0.884 127 T HN 0.176 nan 8.240 nan 0.000 0.457 128 Q N -0.098 119.692 119.800 -0.017 0.000 2.297 128 Q HA -0.120 4.168 4.340 -0.086 0.000 0.208 128 Q C 2.308 178.357 176.000 0.080 0.000 0.981 128 Q CA 1.377 57.137 55.803 -0.071 0.000 0.876 128 Q CB -0.356 28.304 28.738 -0.131 0.000 0.921 128 Q HN 0.524 nan 8.270 nan 0.000 0.446 129 c N -0.302 118.389 118.600 0.151 0.000 2.631 129 c HA -0.015 4.503 4.570 -0.086 0.000 0.283 129 c C 2.501 176.645 174.090 0.089 0.000 1.295 129 c CA 1.039 57.440 56.329 0.121 0.000 1.697 129 c CB -0.665 41.946 42.510 0.168 0.000 2.128 129 c HN 0.739 nan 8.230 nan 0.000 0.503 130 E N 0.059 120.356 120.200 0.162 0.000 2.150 130 E HA -0.230 4.068 4.350 -0.086 0.000 0.193 130 E C 1.874 178.517 176.600 0.072 0.000 0.985 130 E CA 1.414 57.871 56.400 0.095 0.000 0.814 130 E CB -0.095 29.721 29.700 0.193 0.000 0.752 130 E HN 0.609 nan 8.360 nan 0.000 0.466 131 E N -0.795 119.494 120.200 0.148 0.000 2.072 131 E HA -0.115 4.183 4.350 -0.086 0.000 0.190 131 E C 0.644 177.262 176.600 0.030 0.000 0.982 131 E CA 1.208 57.683 56.400 0.126 0.000 0.803 131 E CB 0.080 29.960 29.700 0.300 0.000 0.755 131 E HN 0.382 nan 8.360 nan 0.000 0.453 132 Y N -2.380 117.896 120.300 -0.041 0.000 2.527 132 Y HA 0.234 4.733 4.550 -0.086 0.000 0.247 132 Y C 0.464 176.323 175.900 -0.069 0.000 1.138 132 Y CA -0.588 57.481 58.100 -0.051 0.000 1.228 132 Y CB 0.035 38.466 38.460 -0.048 0.000 1.252 132 Y HN -0.045 nan 8.280 nan 0.000 0.531 133 c N 1.681 120.317 118.600 0.060 0.000 4.274 133 c HA -0.181 4.338 4.570 -0.086 0.000 0.297 133 c C 0.319 174.386 174.090 -0.038 0.000 1.446 133 c CA -0.790 55.516 56.329 -0.039 0.000 2.016 133 c CB -2.906 39.543 42.510 -0.103 0.000 1.273 133 c HN 0.207 nan 8.230 nan 0.000 0.782 134 I N 1.365 121.935 120.570 -0.001 0.000 2.363 134 I HA 0.180 4.298 4.170 -0.086 0.000 0.292 134 I C 0.761 176.839 176.117 -0.064 0.000 1.075 134 I CA 0.639 61.919 61.300 -0.033 0.000 1.333 134 I CB 0.152 38.137 38.000 -0.025 0.000 1.415 134 I HN 0.544 nan 8.210 nan 0.000 0.502 135 Q N 4.610 124.325 119.800 -0.142 0.000 2.392 135 Q HA 0.480 4.768 4.340 -0.086 0.000 0.262 135 Q C -0.049 175.847 176.000 -0.173 0.000 1.003 135 Q CA 0.052 55.707 55.803 -0.248 0.000 0.888 135 Q CB 1.044 29.471 28.738 -0.519 0.000 1.260 135 Q HN 0.952 nan 8.270 nan 0.000 0.435 136 G N 2.706 111.502 108.800 -0.007 0.000 2.282 136 G HA2 0.181 4.089 3.960 -0.086 0.000 0.274 136 G HA3 0.181 4.089 3.960 -0.086 0.000 0.274 136 G C -1.278 173.840 174.900 0.362 0.000 1.718 136 G CA -0.289 44.959 45.100 0.248 0.000 0.927 136 G HN 0.799 nan 8.290 nan 0.000 0.733 137 D N 0.116 120.734 120.400 0.363 0.000 3.452 137 D HA -0.226 4.363 4.640 -0.086 0.000 0.164 137 D C 1.222 177.679 176.300 0.262 0.000 1.074 137 D CA 1.339 55.462 54.000 0.204 0.000 1.069 137 D CB -0.444 40.449 40.800 0.155 0.000 0.527 137 D HN 0.519 nan 8.370 nan 0.000 0.558 138 N N -0.040 118.803 118.700 0.239 0.000 2.383 138 N HA 0.052 4.741 4.740 -0.086 0.000 0.192 138 N C 0.271 176.022 175.510 0.401 0.000 1.141 138 N CA 0.172 53.393 53.050 0.284 0.000 0.851 138 N CB -0.109 38.529 38.487 0.251 0.000 0.976 138 N HN 0.341 nan 8.380 nan 0.000 0.465 139 c N 1.478 120.299 118.600 0.368 0.000 2.303 139 c HA 0.420 4.938 4.570 -0.086 0.000 0.341 139 c C -0.322 173.970 174.090 0.336 0.000 1.244 139 c CA -0.678 55.779 56.329 0.212 0.000 1.765 139 c CB -1.526 41.062 42.510 0.131 0.000 2.379 139 c HN 0.264 nan 8.230 nan 0.000 0.530 140 F N 8.902 128.937 119.950 0.142 0.000 2.622 140 F HA 0.473 4.949 4.527 -0.086 0.000 0.338 140 F C -2.500 173.306 175.800 0.009 0.000 1.334 140 F CA -3.113 54.987 58.000 0.168 0.000 1.179 140 F CB 0.301 39.563 39.000 0.435 0.000 1.471 140 F HN 0.453 nan 8.300 nan 0.000 0.576 141 P HA 0.039 nan 4.420 nan 0.000 0.266 141 P C -0.137 176.928 177.300 -0.392 0.000 1.186 141 P CA 0.552 63.515 63.100 -0.228 0.000 0.767 141 P CB 0.706 32.286 31.700 -0.199 0.000 0.820 142 I N 3.550 123.894 120.570 -0.377 0.000 2.310 142 I HA 0.151 4.269 4.170 -0.086 0.000 0.287 142 I C 0.500 176.356 176.117 -0.435 0.000 1.073 142 I CA -0.603 60.459 61.300 -0.396 0.000 1.216 142 I CB 0.222 38.047 38.000 -0.292 0.000 1.415 142 I HN 0.158 nan 8.210 nan 0.000 0.480 143 M N 5.106 124.494 119.600 -0.354 0.000 2.232 143 M HA 0.267 4.695 4.480 -0.086 0.000 0.321 143 M C -0.246 175.909 176.300 -0.241 0.000 1.101 143 M CA 0.402 55.495 55.300 -0.345 0.000 1.181 143 M CB -0.175 32.310 32.600 -0.191 0.000 1.432 143 M HN 0.230 nan 8.290 nan 0.000 0.457 144 F N 3.010 122.910 119.950 -0.083 0.000 2.404 144 F HA 0.378 4.854 4.527 -0.086 0.000 0.339 144 F C -1.384 174.381 175.800 -0.060 0.000 1.105 144 F CA -1.829 56.128 58.000 -0.072 0.000 1.087 144 F CB 1.174 40.132 39.000 -0.070 0.000 1.143 144 F HN 0.389 nan 8.300 nan 0.000 0.491 145 P HA 0.107 nan 4.420 nan 0.000 0.276 145 P C -1.352 175.976 177.300 0.046 0.000 1.261 145 P CA -0.736 62.399 63.100 0.059 0.000 0.800 145 P CB 1.016 32.734 31.700 0.030 0.000 1.066 146 K N 0.676 121.088 120.400 0.020 0.000 2.355 146 K HA 0.058 4.327 4.320 -0.086 0.000 0.270 146 K C 0.115 176.712 176.600 -0.006 0.000 1.003 146 K CA 0.107 56.400 56.287 0.008 0.000 0.957 146 K CB -0.356 32.145 32.500 0.002 0.000 0.939 146 K HN 0.550 nan 8.250 nan 0.000 0.482 147 N N -0.352 118.337 118.700 -0.017 0.000 2.979 147 N HA -0.189 4.499 4.740 -0.086 0.000 0.234 147 N C -1.224 174.253 175.510 -0.056 0.000 0.938 147 N CA 0.837 53.869 53.050 -0.031 0.000 0.961 147 N CB -0.785 37.688 38.487 -0.023 0.000 1.089 147 N HN 0.815 nan 8.380 nan 0.000 0.576 148 D N 0.847 121.203 120.400 -0.073 0.000 2.348 148 D HA 0.101 4.690 4.640 -0.086 0.000 0.253 148 D C -1.503 174.679 176.300 -0.196 0.000 1.161 148 D CA -1.606 52.304 54.000 -0.148 0.000 0.876 148 D CB 1.182 41.858 40.800 -0.205 0.000 1.160 148 D HN 0.029 nan 8.370 nan 0.000 0.459 149 P HA -0.078 nan 4.420 nan 0.000 0.222 149 P C 0.865 178.020 177.300 -0.241 0.000 1.147 149 P CA 1.005 64.001 63.100 -0.173 0.000 0.790 149 P CB 0.324 31.942 31.700 -0.137 0.000 0.780 150 K N -0.885 119.262 120.400 -0.422 0.000 2.365 150 K HA 0.001 4.270 4.320 -0.086 0.000 0.199 150 K C 1.874 178.219 176.600 -0.424 0.000 1.045 150 K CA 0.625 56.583 56.287 -0.548 0.000 0.962 150 K CB -0.448 31.433 32.500 -1.032 0.000 0.759 150 K HN 0.213 nan 8.250 nan 0.000 0.469 151 L N 1.093 122.120 121.223 -0.327 0.000 2.046 151 L HA -0.210 4.078 4.340 -0.086 0.000 0.208 151 L C 1.986 178.830 176.870 -0.043 0.000 1.077 151 L CA 1.491 56.295 54.840 -0.060 0.000 0.747 151 L CB -0.184 41.864 42.059 -0.017 0.000 0.896 151 L HN 0.123 nan 8.230 nan 0.000 0.432 152 K N -1.599 118.754 120.400 -0.078 0.000 2.365 152 K HA -0.056 4.213 4.320 -0.086 0.000 0.199 152 K C 1.629 178.199 176.600 -0.049 0.000 1.045 152 K CA 1.140 57.395 56.287 -0.053 0.000 0.962 152 K CB 0.084 32.550 32.500 -0.057 0.000 0.759 152 K HN 0.184 nan 8.250 nan 0.000 0.469 153 T N -0.587 113.925 114.554 -0.070 0.000 2.954 153 T HA 0.066 4.364 4.350 -0.086 0.000 0.252 153 T C 1.279 175.957 174.700 -0.036 0.000 0.983 153 T CA 0.203 62.270 62.100 -0.054 0.000 0.941 153 T CB 0.578 69.404 68.868 -0.071 0.000 1.141 153 T HN 0.075 nan 8.240 nan 0.000 0.500 154 Q N -0.638 119.143 119.800 -0.031 0.000 2.322 154 Q HA 0.449 4.737 4.340 -0.086 0.000 0.250 154 Q C 0.865 176.913 176.000 0.080 0.000 0.853 154 Q CA 0.354 56.169 55.803 0.020 0.000 0.951 154 Q CB 1.334 30.081 28.738 0.016 0.000 1.114 154 Q HN 0.504 nan 8.270 nan 0.000 0.523 155 G N 0.297 109.171 108.800 0.123 0.000 2.236 155 G HA2 -0.127 3.781 3.960 -0.086 0.000 0.231 155 G HA3 -0.127 3.781 3.960 -0.086 0.000 0.231 155 G C -0.719 174.290 174.900 0.182 0.000 1.334 155 G CA -0.337 44.819 45.100 0.093 0.000 1.137 155 G HN -0.005 nan 8.290 nan 0.000 0.482 156 K N -0.459 119.960 120.400 0.032 0.000 2.355 156 K HA 0.403 4.671 4.320 -0.086 0.000 0.198 156 K C 0.522 176.873 176.600 -0.414 0.000 1.039 156 K CA 0.878 57.150 56.287 -0.025 0.000 1.075 156 K CB 0.671 33.136 32.500 -0.058 0.000 0.870 156 K HN 1.051 nan 8.250 nan 0.000 0.540 157 c N -2.040 116.180 118.600 -0.633 0.000 3.314 157 c HA 0.603 5.122 4.570 -0.086 0.000 0.344 157 c C -1.474 172.153 174.090 -0.772 0.000 1.461 157 c CA -1.283 54.450 56.329 -0.994 0.000 1.249 157 c CB 0.966 43.171 42.510 -0.508 0.000 1.632 157 c HN 0.025 nan 8.230 nan 0.000 0.452 158 M N 3.059 122.303 119.600 -0.593 0.000 2.190 158 M HA 0.473 4.902 4.480 -0.086 0.000 0.312 158 M C -2.470 173.755 176.300 -0.126 0.000 0.990 158 M CA -1.491 53.651 55.300 -0.264 0.000 0.927 158 M CB 2.389 34.942 32.600 -0.078 0.000 1.571 158 M HN 0.619 nan 8.290 nan 0.000 0.427 159 P HA 0.172 nan 4.420 nan 0.000 0.269 159 P C -1.351 175.873 177.300 -0.127 0.000 1.215 159 P CA 0.138 63.128 63.100 -0.184 0.000 0.780 159 P CB 0.742 32.339 31.700 -0.171 0.000 0.898 160 F N 2.061 121.674 119.950 -0.562 0.000 2.622 160 F HA 0.500 4.975 4.527 -0.086 0.000 0.318 160 F C -1.828 173.650 175.800 -0.537 0.000 1.135 160 F CA -0.803 56.966 58.000 -0.385 0.000 1.015 160 F CB 1.165 40.027 39.000 -0.229 0.000 1.275 160 F HN 0.077 nan 8.300 nan 0.000 0.457 161 F N 4.804 124.580 119.950 -0.291 0.000 2.495 161 F HA 0.605 5.081 4.527 -0.086 0.000 0.327 161 F C 0.350 176.061 175.800 -0.150 0.000 1.103 161 F CA -0.955 57.003 58.000 -0.070 0.000 0.949 161 F CB 1.564 40.522 39.000 -0.070 0.000 1.142 161 F HN 0.282 nan 8.300 nan 0.000 0.457 162 R N 1.375 122.058 120.500 0.304 0.000 2.756 162 R HA 0.413 4.702 4.340 -0.086 0.000 0.264 162 R C 0.021 176.415 176.300 0.157 0.000 1.026 162 R CA -0.255 56.016 56.100 0.285 0.000 1.121 162 R CB 0.324 30.766 30.300 0.236 0.000 0.999 162 R HN 0.756 nan 8.270 nan 0.000 0.449 163 A N 1.488 124.400 122.820 0.153 0.000 2.371 163 A HA 0.393 4.662 4.320 -0.086 0.000 0.257 163 A C 0.610 178.258 177.584 0.106 0.000 1.089 163 A CA -0.025 52.063 52.037 0.084 0.000 0.794 163 A CB 0.450 19.507 19.000 0.095 0.000 1.029 163 A HN 0.770 nan 8.150 nan 0.000 0.488 164 G N -0.131 108.696 108.800 0.044 0.000 2.554 164 G HA2 0.452 4.360 3.960 -0.086 0.000 0.238 164 G HA3 0.452 4.360 3.960 -0.086 0.000 0.238 164 G C -0.284 174.707 174.900 0.151 0.000 1.259 164 G CA 0.181 45.318 45.100 0.061 0.000 0.843 164 G HN 1.136 nan 8.290 nan 0.000 0.582 165 F N 0.099 119.983 119.950 -0.110 0.000 2.629 165 F HA 0.723 5.198 4.527 -0.086 0.000 0.316 165 F C 0.109 175.834 175.800 -0.124 0.000 1.081 165 F CA -1.545 56.392 58.000 -0.106 0.000 0.954 165 F CB 1.014 39.959 39.000 -0.091 0.000 1.337 165 F HN 0.600 nan 8.300 nan 0.000 0.474 166 V N -0.601 119.268 119.914 -0.075 0.000 3.596 166 V HA 0.578 4.646 4.120 -0.086 0.000 0.288 166 V C 0.908 176.832 176.094 -0.284 0.000 1.021 166 V CA -0.199 61.990 62.300 -0.185 0.000 1.020 166 V CB 0.768 32.545 31.823 -0.077 0.000 1.243 166 V HN 1.537 nan 8.190 nan 0.000 0.433 167 c N -0.515 117.922 118.600 -0.271 0.000 0.168 167 c HA -0.180 4.339 4.570 -0.086 0.000 0.017 167 c C -1.185 172.641 174.090 -0.440 0.000 0.171 167 c CA 1.030 57.126 56.329 -0.388 0.000 0.499 167 c CB -2.782 39.293 42.510 -0.726 0.000 3.212 167 c HN 1.144 nan 8.230 nan 0.000 1.118 168 P HA 0.155 nan 4.420 nan 0.000 0.317 168 P C 0.799 177.725 177.300 -0.625 0.000 1.427 168 P CA 2.627 65.418 63.100 -0.514 0.000 0.820 168 P CB 0.090 31.531 31.700 -0.432 0.000 1.894 169 T N -4.221 109.947 114.554 -0.644 0.000 3.680 169 T HA 0.208 4.506 4.350 -0.086 0.000 0.299 169 T C -2.069 172.403 174.700 -0.380 0.000 0.922 169 T CA 0.017 61.760 62.100 -0.596 0.000 1.100 169 T CB -1.346 67.325 68.868 -0.328 0.000 1.149 169 T HN 0.062 nan 8.240 nan 0.000 0.507 170 P HA 0.218 nan 4.420 nan 0.000 0.339 170 P C -1.997 175.449 177.300 0.243 0.000 1.413 170 P CA -0.008 63.123 63.100 0.051 0.000 0.833 170 P CB -0.615 31.095 31.700 0.017 0.000 2.004 171 P HA -0.085 nan 4.420 nan 0.000 0.238 171 P C 0.157 177.564 177.300 0.178 0.000 1.175 171 P CA 0.512 63.702 63.100 0.150 0.000 0.757 171 P CB -0.767 30.981 31.700 0.080 0.000 0.839 172 Y N 1.416 121.805 120.300 0.148 0.000 2.844 172 Y HA -0.187 4.312 4.550 -0.085 0.000 0.350 172 Y C 1.985 177.863 175.900 -0.036 0.000 1.277 172 Y CA 0.935 59.099 58.100 0.107 0.000 1.478 172 Y CB 0.524 39.179 38.460 0.325 0.000 1.346 172 Y HN 0.170 nan 8.280 nan 0.000 0.660 173 Q N -0.532 118.852 119.800 -0.694 0.000 2.035 173 Q HA 0.134 4.423 4.340 -0.086 0.000 0.158 173 Q C 1.537 177.304 176.000 -0.389 0.000 0.557 173 Q CA 0.283 55.801 55.803 -0.474 0.000 0.817 173 Q CB 0.050 28.545 28.738 -0.406 0.000 1.066 173 Q HN 0.592 nan 8.270 nan 0.000 0.353 174 S N 2.462 117.884 115.700 -0.462 0.000 2.239 174 S HA -0.200 4.219 4.470 -0.086 0.000 0.530 174 S C 1.226 175.797 174.600 -0.049 0.000 0.936 174 S CA 1.310 59.400 58.200 -0.183 0.000 3.304 174 S CB -1.058 62.084 63.200 -0.096 0.000 2.288 174 S HN 0.413 nan 8.310 nan 0.000 0.452 175 L N 1.217 122.475 121.223 0.059 0.000 2.453 175 L HA 0.233 4.522 4.340 -0.086 0.000 0.274 175 L C 0.615 177.521 176.870 0.060 0.000 1.270 175 L CA -0.210 54.678 54.840 0.081 0.000 0.822 175 L CB -0.121 42.017 42.059 0.133 0.000 1.091 175 L HN 0.626 nan 8.230 nan 0.000 0.546 176 A N 2.233 125.099 122.820 0.077 0.000 2.440 176 A HA 0.200 4.468 4.320 -0.086 0.000 0.251 176 A C 0.124 177.761 177.584 0.089 0.000 1.089 176 A CA -0.281 51.803 52.037 0.078 0.000 0.779 176 A CB 0.087 19.188 19.000 0.167 0.000 1.022 176 A HN 0.771 nan 8.150 nan 0.000 0.492 177 R N 1.778 122.248 120.500 -0.049 0.000 2.504 177 R HA 0.059 4.347 4.340 -0.086 0.000 0.291 177 R C -0.801 175.584 176.300 0.141 0.000 0.974 177 R CA 0.766 56.826 56.100 -0.066 0.000 1.077 177 R CB 0.219 30.246 30.300 -0.456 0.000 0.926 177 R HN 0.675 nan 8.270 nan 0.000 0.407 178 E N 4.152 124.440 120.200 0.148 0.000 2.216 178 E HA 0.114 4.412 4.350 -0.086 0.000 0.260 178 E C -0.889 175.784 176.600 0.122 0.000 0.880 178 E CA -0.969 55.516 56.400 0.142 0.000 0.765 178 E CB 1.874 31.648 29.700 0.123 0.000 1.174 178 E HN 0.523 nan 8.360 nan 0.000 0.417 179 Q N 1.175 121.010 119.800 0.058 0.000 2.421 179 Q HA 0.293 4.582 4.340 -0.086 0.000 0.255 179 Q C 0.279 176.287 176.000 0.013 0.000 1.013 179 Q CA 0.234 56.035 55.803 -0.003 0.000 0.895 179 Q CB 0.704 29.325 28.738 -0.195 0.000 1.271 179 Q HN 0.470 nan 8.270 nan 0.000 0.460 180 I N 1.415 121.973 120.570 -0.020 0.000 2.577 180 I HA 0.204 4.322 4.170 -0.086 0.000 0.300 180 I C 0.118 176.207 176.117 -0.046 0.000 0.990 180 I CA -0.656 60.616 61.300 -0.046 0.000 1.283 180 I CB 0.975 38.916 38.000 -0.099 0.000 1.411 180 I HN 0.493 nan 8.210 nan 0.000 0.515 181 N N 3.710 122.393 118.700 -0.030 0.000 2.569 181 N HA 0.362 5.050 4.740 -0.086 0.000 0.254 181 N C 0.106 175.617 175.510 0.002 0.000 1.004 181 N CA -0.464 52.582 53.050 -0.007 0.000 0.904 181 N CB 1.697 40.192 38.487 0.013 0.000 1.165 181 N HN 0.684 nan 8.380 nan 0.000 0.513 182 A N 2.310 125.124 122.820 -0.011 0.000 2.239 182 A HA 0.153 4.421 4.320 -0.086 0.000 0.209 182 A C 0.694 178.369 177.584 0.153 0.000 1.171 182 A CA 0.671 52.739 52.037 0.051 0.000 0.768 182 A CB -0.520 18.486 19.000 0.011 0.000 0.790 182 A HN 0.537 nan 8.150 nan 0.000 0.478 183 V N -3.641 116.364 119.914 0.152 0.000 3.126 183 V HA 0.769 4.837 4.120 -0.086 0.000 0.314 183 V C 0.047 176.197 176.094 0.094 0.000 1.138 183 V CA -0.278 62.109 62.300 0.146 0.000 1.034 183 V CB 1.082 33.008 31.823 0.171 0.000 1.075 183 V HN 0.364 nan 8.190 nan 0.000 0.442 184 T N -0.454 114.162 114.554 0.103 0.000 2.907 184 T HA 0.289 4.588 4.350 -0.086 0.000 0.298 184 T C 0.960 175.646 174.700 -0.024 0.000 1.017 184 T CA 0.411 62.552 62.100 0.069 0.000 1.118 184 T CB 1.051 70.037 68.868 0.197 0.000 0.948 184 T HN 0.824 nan 8.240 nan 0.000 0.531 185 S N 1.271 116.819 115.700 -0.254 0.000 2.453 185 S HA 0.147 4.565 4.470 -0.086 0.000 0.231 185 S C 0.308 174.731 174.600 -0.294 0.000 1.005 185 S CA 0.212 58.215 58.200 -0.328 0.000 0.949 185 S CB -0.506 62.422 63.200 -0.453 0.000 0.774 185 S HN 0.686 nan 8.310 nan 0.000 0.510 186 F N 1.212 121.254 119.950 0.153 0.000 2.459 186 F HA 0.263 4.738 4.527 -0.087 0.000 0.346 186 F C 0.582 176.522 175.800 0.233 0.000 1.128 186 F CA -0.685 57.439 58.000 0.207 0.000 1.268 186 F CB 0.360 39.491 39.000 0.217 0.000 1.161 186 F HN -0.028 nan 8.300 nan 0.000 0.583 187 L N 3.876 125.390 121.223 0.486 0.000 2.404 187 L HA 0.106 4.394 4.340 -0.086 0.000 0.277 187 L C -0.107 176.990 176.870 0.379 0.000 1.184 187 L CA -0.039 55.058 54.840 0.427 0.000 1.013 187 L CB -0.525 41.864 42.059 0.551 0.000 1.318 187 L HN 0.761 nan 8.230 nan 0.000 0.435 188 D N 2.127 122.720 120.400 0.321 0.000 2.535 188 D HA 0.143 4.732 4.640 -0.086 0.000 0.229 188 D C 0.755 177.199 176.300 0.241 0.000 1.238 188 D CA 0.274 54.433 54.000 0.265 0.000 0.824 188 D CB 0.579 41.532 40.800 0.255 0.000 1.045 188 D HN 0.338 nan 8.370 nan 0.000 0.500 189 A N 0.724 123.679 122.820 0.226 0.000 2.925 189 A HA -0.239 4.029 4.320 -0.086 0.000 0.265 189 A C 1.692 179.397 177.584 0.200 0.000 1.419 189 A CA 1.115 53.271 52.037 0.199 0.000 0.807 189 A CB -2.655 16.512 19.000 0.278 0.000 1.043 189 A HN 0.752 nan 8.150 nan 0.000 0.600 190 S N -0.528 115.282 115.700 0.183 0.000 2.507 190 S HA -0.010 4.408 4.470 -0.086 0.000 0.235 190 S C 1.670 176.323 174.600 0.089 0.000 0.988 190 S CA 1.119 59.419 58.200 0.166 0.000 0.944 190 S CB -0.783 62.513 63.200 0.160 0.000 0.762 190 S HN 1.789 nan 8.310 nan 0.000 0.526 191 L N -1.142 120.112 121.223 0.052 0.000 2.395 191 L HA 0.242 4.530 4.340 -0.086 0.000 0.218 191 L C 1.778 178.653 176.870 0.010 0.000 1.130 191 L CA 0.540 55.403 54.840 0.038 0.000 0.826 191 L CB -0.311 41.757 42.059 0.014 0.000 0.941 191 L HN 0.174 nan 8.230 nan 0.000 0.451 192 V N -0.855 118.985 119.914 -0.123 0.000 2.672 192 V HA -0.037 4.031 4.120 -0.086 0.000 0.242 192 V C 1.785 177.600 176.094 -0.465 0.000 1.059 192 V CA 1.043 63.135 62.300 -0.348 0.000 1.081 192 V CB -0.331 31.102 31.823 -0.650 0.000 0.752 192 V HN 0.380 nan 8.190 nan 0.000 0.472 193 Y N 0.677 120.965 120.300 -0.020 0.000 2.497 193 Y HA 0.549 5.041 4.550 -0.095 0.000 0.265 193 Y C 1.335 177.235 175.900 -0.000 0.000 1.111 193 Y CA 0.594 58.687 58.100 -0.012 0.000 1.288 193 Y CB 0.453 38.912 38.460 -0.001 0.000 1.082 193 Y HN 0.340 nan 8.280 nan 0.000 0.536 194 G N -0.341 108.520 108.800 0.102 0.000 2.555 194 G HA2 -0.123 3.786 3.960 -0.086 0.000 0.686 194 G HA3 -0.123 3.786 3.960 -0.086 0.000 0.686 194 G C 0.102 175.061 174.900 0.099 0.000 1.275 194 G CA -0.235 44.898 45.100 0.056 0.000 0.871 194 G HN -0.021 nan 8.290 nan 0.000 0.603 195 S N -0.027 115.726 115.700 0.089 0.000 2.603 195 S HA 0.299 4.717 4.470 -0.086 0.000 0.232 195 S C 0.447 175.105 174.600 0.096 0.000 1.016 195 S CA 0.430 58.694 58.200 0.108 0.000 0.976 195 S CB 0.470 63.743 63.200 0.122 0.000 0.921 195 S HN 0.582 nan 8.310 nan 0.000 0.516 196 E N 1.636 121.886 120.200 0.084 0.000 2.256 196 E HA 0.400 4.698 4.350 -0.086 0.000 0.267 196 E C -2.789 173.844 176.600 0.056 0.000 0.892 196 E CA -2.406 54.037 56.400 0.071 0.000 0.775 196 E CB 1.524 31.272 29.700 0.081 0.000 1.207 196 E HN -0.003 nan 8.360 nan 0.000 0.420 200 A N -0.124 122.708 122.820 0.021 0.000 1.917 200 A HA -0.233 4.035 4.320 -0.086 0.000 0.219 200 A C 2.306 179.883 177.584 -0.012 0.000 1.182 200 A CA 2.742 54.803 52.037 0.040 0.000 0.633 200 A CB -1.021 18.019 19.000 0.067 0.000 0.819 200 A HN 0.560 nan 8.150 nan 0.000 0.448 201 S N -1.225 114.453 115.700 -0.037 0.000 2.387 201 S HA -0.127 4.292 4.470 -0.086 0.000 0.226 201 S C 2.161 176.727 174.600 -0.057 0.000 1.026 201 S CA 1.218 59.375 58.200 -0.072 0.000 0.972 201 S CB -0.334 62.833 63.200 -0.056 0.000 0.814 201 S HN 0.632 nan 8.310 nan 0.000 0.477 202 R N -0.149 120.333 120.500 -0.031 0.000 2.148 202 R HA 0.037 4.326 4.340 -0.086 0.000 0.227 202 R C 1.494 177.775 176.300 -0.031 0.000 1.103 202 R CA 0.861 56.947 56.100 -0.023 0.000 0.983 202 R CB -0.176 30.121 30.300 -0.005 0.000 0.874 202 R HN 0.328 nan 8.270 nan 0.000 0.451 203 L N 0.659 121.859 121.223 -0.037 0.000 2.395 203 L HA 0.082 4.370 4.340 -0.086 0.000 0.218 203 L C 0.637 177.482 176.870 -0.041 0.000 1.130 203 L CA 1.134 55.947 54.840 -0.044 0.000 0.826 203 L CB -0.359 41.675 42.059 -0.041 0.000 0.941 203 L HN 0.027 nan 8.230 nan 0.000 0.451 204 R N 0.135 120.603 120.500 -0.052 0.000 2.531 204 R HA 0.144 4.433 4.340 -0.086 0.000 0.273 204 R C 0.147 176.419 176.300 -0.047 0.000 1.070 204 R CA -0.498 55.563 56.100 -0.066 0.000 1.112 204 R CB 0.347 30.540 30.300 -0.179 0.000 1.049 204 R HN -0.097 nan 8.270 nan 0.000 0.508 205 N N 3.067 121.754 118.700 -0.021 0.000 2.645 205 N HA 0.078 4.766 4.740 -0.086 0.000 0.233 205 N C -0.441 175.060 175.510 -0.014 0.000 1.058 205 N CA -0.071 52.976 53.050 -0.005 0.000 0.942 205 N CB 0.407 38.908 38.487 0.023 0.000 1.210 205 N HN 0.506 nan 8.380 nan 0.000 0.512 206 L N 1.789 122.995 121.223 -0.029 0.000 2.928 206 L HA 0.201 4.489 4.340 -0.086 0.000 0.236 206 L C 0.976 177.838 176.870 -0.013 0.000 1.290 206 L CA -0.121 54.699 54.840 -0.034 0.000 1.099 206 L CB -0.209 41.819 42.059 -0.052 0.000 1.437 206 L HN 0.356 nan 8.230 nan 0.000 0.493 207 S N -1.071 114.630 115.700 0.001 0.000 2.738 207 S HA 0.051 4.469 4.470 -0.086 0.000 0.216 207 S C 0.898 175.507 174.600 0.014 0.000 0.968 207 S CA 0.001 58.207 58.200 0.009 0.000 0.879 207 S CB 0.271 63.482 63.200 0.017 0.000 0.837 207 S HN 0.522 nan 8.310 nan 0.000 0.622 208 S N 3.608 119.321 115.700 0.022 0.000 2.565 208 S HA 0.283 4.701 4.470 -0.086 0.000 0.276 208 S C -2.470 172.147 174.600 0.027 0.000 1.326 208 S CA -0.997 57.219 58.200 0.027 0.000 1.045 208 S CB 0.530 63.751 63.200 0.035 0.000 0.918 208 S HN 0.223 nan 8.310 nan 0.000 0.505 209 P HA 0.262 nan 4.420 nan 0.000 0.228 209 P C -0.040 177.288 177.300 0.047 0.000 1.764 209 P CA -0.174 62.946 63.100 0.034 0.000 0.929 209 P CB -0.391 31.330 31.700 0.035 0.000 1.675 210 L N -1.452 119.802 121.223 0.051 0.000 2.693 210 L HA 0.359 4.647 4.340 -0.086 0.000 0.235 210 L C 1.423 178.345 176.870 0.086 0.000 1.127 210 L CA 0.252 55.128 54.840 0.060 0.000 0.914 210 L CB -0.499 41.591 42.059 0.050 0.000 1.193 210 L HN 0.129 nan 8.230 nan 0.000 0.502 211 G N 1.508 110.370 108.800 0.104 0.000 2.305 211 G HA2 -0.275 3.634 3.960 -0.086 0.000 0.287 211 G HA3 -0.275 3.634 3.960 -0.086 0.000 0.287 211 G C 0.028 175.109 174.900 0.303 0.000 1.036 211 G CA 0.229 45.443 45.100 0.191 0.000 0.887 211 G HN 0.252 nan 8.290 nan 0.000 0.505 212 L N -0.619 120.735 121.223 0.218 0.000 2.387 212 L HA 0.690 4.979 4.340 -0.086 0.000 0.266 212 L C 0.999 177.995 176.870 0.210 0.000 1.059 212 L CA -1.243 53.746 54.840 0.247 0.000 0.801 212 L CB 0.885 43.024 42.059 0.132 0.000 1.223 212 L HN 0.053 nan 8.230 nan 0.000 0.456 213 M N 1.087 120.784 119.600 0.162 0.000 2.367 213 M HA 0.371 4.799 4.480 -0.086 0.000 0.339 213 M C 0.027 176.324 176.300 -0.006 0.000 1.177 213 M CA -0.655 54.656 55.300 0.019 0.000 1.068 213 M CB 1.441 33.980 32.600 -0.102 0.000 1.602 213 M HN 0.649 nan 8.290 nan 0.000 0.457 214 A N 2.810 125.610 122.820 -0.033 0.000 2.520 214 A HA 0.446 4.714 4.320 -0.086 0.000 0.245 214 A C 0.091 177.618 177.584 -0.095 0.000 1.072 214 A CA -0.393 51.616 52.037 -0.048 0.000 0.761 214 A CB -0.177 18.796 19.000 -0.045 0.000 1.004 214 A HN 0.787 nan 8.150 nan 0.000 0.499 215 V N 1.440 121.281 119.914 -0.122 0.000 3.046 215 V HA 0.527 4.596 4.120 -0.086 0.000 0.316 215 V C 0.336 176.259 176.094 -0.286 0.000 1.104 215 V CA -1.429 60.733 62.300 -0.229 0.000 1.006 215 V CB 1.640 33.281 31.823 -0.303 0.000 1.058 215 V HN 0.885 nan 8.190 nan 0.000 0.440 216 N N 1.839 120.299 118.700 -0.400 0.000 2.458 216 N HA 0.059 4.748 4.740 -0.086 0.000 0.258 216 N C 0.399 175.641 175.510 -0.447 0.000 1.219 216 N CA 0.213 53.010 53.050 -0.423 0.000 0.902 216 N CB 1.311 39.504 38.487 -0.489 0.000 1.076 216 N HN 0.796 nan 8.380 nan 0.000 0.455 217 Q N 1.687 121.379 119.800 -0.179 0.000 2.350 217 Q HA 0.084 4.372 4.340 -0.086 0.000 0.225 217 Q C 0.474 176.563 176.000 0.147 0.000 0.878 217 Q CA 0.464 56.288 55.803 0.035 0.000 0.935 217 Q CB 0.464 29.260 28.738 0.097 0.000 1.099 217 Q HN 0.668 nan 8.270 nan 0.000 0.527 218 E N 0.387 120.635 120.200 0.081 0.000 2.442 218 E HA 0.246 4.545 4.350 -0.086 0.000 0.195 218 E C 0.258 176.993 176.600 0.225 0.000 1.030 218 E CA 0.197 56.715 56.400 0.197 0.000 0.869 218 E CB 0.791 30.677 29.700 0.311 0.000 0.857 218 E HN 0.124 nan 8.360 nan 0.000 0.505 219 A N 0.333 123.217 122.820 0.107 0.000 2.605 219 A HA 0.566 4.835 4.320 -0.086 0.000 0.294 219 A C -2.054 175.539 177.584 0.014 0.000 1.062 219 A CA -0.818 51.363 52.037 0.239 0.000 0.682 219 A CB 0.828 20.008 19.000 0.300 0.000 1.278 219 A HN 0.084 nan 8.150 nan 0.000 0.410 220 W N 0.114 121.490 121.300 0.127 0.000 3.032 220 W HA 0.553 5.160 4.660 -0.089 0.000 0.335 220 W C -0.837 175.487 176.519 -0.325 0.000 1.154 220 W CA -0.216 57.035 57.345 -0.155 0.000 1.204 220 W CB 1.792 31.188 29.460 -0.108 0.000 1.416 220 W HN 0.694 nan 8.180 nan 0.000 0.521 221 D N 1.637 121.726 120.400 -0.520 0.000 2.524 221 D HA 0.139 4.727 4.640 -0.086 0.000 0.222 221 D C 0.375 176.688 176.300 0.022 0.000 1.142 221 D CA 0.297 54.087 54.000 -0.351 0.000 0.973 221 D CB -0.412 40.009 40.800 -0.631 0.000 1.025 221 D HN 0.490 nan 8.370 nan 0.000 0.519 222 H N 2.283 121.397 119.070 0.073 0.000 2.713 222 H HA -0.197 4.307 4.556 -0.086 0.000 0.311 222 H C 1.237 176.661 175.328 0.159 0.000 1.175 222 H CA 1.072 57.202 56.048 0.137 0.000 1.143 222 H CB -1.226 28.669 29.762 0.221 0.000 1.434 222 H HN 0.759 nan 8.280 nan 0.000 0.418 223 G N -0.834 108.062 108.800 0.160 0.000 2.176 223 G HA2 -0.284 3.625 3.960 -0.086 0.000 0.253 223 G HA3 -0.284 3.625 3.960 -0.086 0.000 0.253 223 G C 0.254 175.263 174.900 0.182 0.000 0.979 223 G CA 0.331 45.504 45.100 0.121 0.000 0.641 223 G HN 0.425 nan 8.290 nan 0.000 0.530 224 L N 0.380 121.672 121.223 0.115 0.000 2.334 224 L HA 0.817 5.105 4.340 -0.086 0.000 0.272 224 L C 0.962 177.762 176.870 -0.116 0.000 1.020 224 L CA -0.690 54.142 54.840 -0.014 0.000 0.812 224 L CB 1.718 43.665 42.059 -0.187 0.000 1.264 224 L HN 0.253 nan 8.230 nan 0.000 0.439 225 A N 1.553 124.263 122.820 -0.185 0.000 2.332 225 A HA 0.512 4.781 4.320 -0.086 0.000 0.258 225 A C -1.125 176.181 177.584 -0.464 0.000 1.087 225 A CA 0.105 51.893 52.037 -0.415 0.000 0.802 225 A CB 0.260 19.077 19.000 -0.306 0.000 1.042 225 A HN 0.626 nan 8.150 nan 0.000 0.489 226 Y N -0.429 119.604 120.300 -0.446 0.000 2.570 226 Y HA 0.459 4.958 4.550 -0.086 0.000 0.345 226 Y C 0.167 175.773 175.900 -0.490 0.000 1.014 226 Y CA -1.030 56.803 58.100 -0.445 0.000 1.063 226 Y CB 1.739 39.974 38.460 -0.376 0.000 1.272 226 Y HN 0.537 nan 8.280 nan 0.000 0.477 227 L N 4.718 125.689 121.223 -0.421 0.000 2.467 227 L HA 0.186 4.475 4.340 -0.086 0.000 0.270 227 L C -2.091 174.640 176.870 -0.232 0.000 1.205 227 L CA -1.766 52.861 54.840 -0.355 0.000 0.828 227 L CB 0.127 41.916 42.059 -0.451 0.000 1.101 227 L HN 0.288 nan 8.230 nan 0.000 0.479 228 P HA 0.056 nan 4.420 nan 0.000 0.272 228 P C -0.791 176.497 177.300 -0.020 0.000 1.230 228 P CA -0.224 62.780 63.100 -0.159 0.000 0.788 228 P CB 0.440 32.089 31.700 -0.086 0.000 0.949 229 F N 0.481 120.487 119.950 0.094 0.000 2.410 229 F HA 0.183 4.660 4.527 -0.084 0.000 0.334 229 F C 1.584 177.410 175.800 0.043 0.000 1.134 229 F CA -0.063 57.972 58.000 0.059 0.000 1.227 229 F CB -0.314 38.688 39.000 0.002 0.000 1.194 229 F HN 0.259 nan 8.300 nan 0.000 0.571 230 N N 1.746 120.603 118.700 0.262 0.000 2.508 230 N HA -0.050 4.638 4.740 -0.086 0.000 0.264 230 N C 0.887 176.470 175.510 0.123 0.000 1.216 230 N CA 0.116 53.263 53.050 0.162 0.000 0.943 230 N CB 0.502 39.077 38.487 0.147 0.000 1.113 230 N HN 0.542 nan 8.380 nan 0.000 0.447 231 N N 2.203 120.963 118.700 0.101 0.000 2.106 231 N HA -0.107 4.581 4.740 -0.086 0.000 0.188 231 N C -0.323 175.215 175.510 0.046 0.000 1.029 231 N CA 0.927 54.019 53.050 0.070 0.000 0.848 231 N CB 0.016 38.541 38.487 0.064 0.000 1.007 231 N HN 0.533 nan 8.380 nan 0.000 0.423 232 K N 1.982 122.411 120.400 0.048 0.000 2.402 232 K HA -0.034 4.234 4.320 -0.086 0.000 0.279 232 K C -0.470 176.130 176.600 0.001 0.000 1.082 232 K CA 0.523 56.822 56.287 0.020 0.000 1.080 232 K CB 0.297 32.808 32.500 0.019 0.000 0.899 232 K HN 0.029 nan 8.250 nan 0.000 0.469 233 K N 4.624 125.018 120.400 -0.009 0.000 2.164 233 K HA 0.379 4.648 4.320 -0.086 0.000 0.258 233 K C -2.052 174.533 176.600 -0.024 0.000 0.951 233 K CA -1.791 54.487 56.287 -0.015 0.000 0.844 233 K CB 1.317 33.809 32.500 -0.013 0.000 1.099 233 K HN 0.535 nan 8.250 nan 0.000 0.435 234 P HA 0.124 nan 4.420 nan 0.000 0.275 234 P C -0.651 176.636 177.300 -0.022 0.000 1.228 234 P CA -0.312 62.781 63.100 -0.013 0.000 0.786 234 P CB 1.038 32.729 31.700 -0.014 0.000 0.927 235 S N 1.812 117.516 115.700 0.007 0.000 2.473 235 S HA 0.469 4.888 4.470 -0.086 0.000 0.307 235 S C -1.844 172.784 174.600 0.046 0.000 1.094 235 S CA -1.734 56.468 58.200 0.004 0.000 1.070 235 S CB 1.235 64.434 63.200 -0.000 0.000 1.019 235 S HN 0.157 nan 8.310 nan 0.000 0.480 236 P HA 0.034 nan 4.420 nan 0.000 0.217 236 P C 1.155 178.564 177.300 0.183 0.000 1.151 236 P CA 0.839 63.958 63.100 0.030 0.000 0.828 236 P CB -0.003 31.494 31.700 -0.339 0.000 0.788 237 c N 0.157 118.853 118.600 0.159 0.000 2.419 237 c HA -0.112 4.406 4.570 -0.086 0.000 0.281 237 c C 2.365 176.531 174.090 0.126 0.000 1.336 237 c CA 1.205 57.638 56.329 0.173 0.000 1.770 237 c CB -1.698 40.870 42.510 0.096 0.000 1.929 237 c HN 0.430 nan 8.230 nan 0.000 0.509 238 E N -0.570 119.681 120.200 0.086 0.000 2.452 238 E HA -0.031 4.267 4.350 -0.086 0.000 0.197 238 E C 1.766 178.408 176.600 0.069 0.000 1.022 238 E CA 0.168 56.587 56.400 0.033 0.000 0.890 238 E CB -0.508 29.170 29.700 -0.037 0.000 0.918 238 E HN 0.611 nan 8.360 nan 0.000 0.496 239 F N 3.053 123.012 119.950 0.016 0.000 2.234 239 F HA -0.018 4.457 4.527 -0.086 0.000 0.299 239 F C 1.838 177.661 175.800 0.038 0.000 1.087 239 F CA 0.951 58.977 58.000 0.043 0.000 1.340 239 F CB 0.100 39.166 39.000 0.110 0.000 1.031 239 F HN 0.063 nan 8.300 nan 0.000 0.500 240 I N -0.894 119.782 120.570 0.177 0.000 3.680 240 I HA 0.174 4.293 4.170 -0.086 0.000 0.306 240 I C -0.257 175.866 176.117 0.011 0.000 1.260 240 I CA 0.520 61.871 61.300 0.085 0.000 1.201 240 I CB -0.732 37.331 38.000 0.104 0.000 1.009 240 I HN 0.234 nan 8.210 nan 0.000 0.467 241 N N 0.522 119.160 118.700 -0.103 0.000 4.099 241 N HA -0.065 4.623 4.740 -0.086 0.000 0.152 241 N C 0.490 175.860 175.510 -0.234 0.000 1.436 241 N CA 0.692 53.605 53.050 -0.229 0.000 0.953 241 N CB -0.057 38.165 38.487 -0.442 0.000 1.748 241 N HN 0.258 nan 8.380 nan 0.000 0.751 242 T N -2.092 112.330 114.554 -0.221 0.000 3.155 242 T HA -0.003 4.296 4.350 -0.086 0.000 0.264 242 T C 1.209 175.805 174.700 -0.174 0.000 1.160 242 T CA 1.370 63.362 62.100 -0.180 0.000 1.075 242 T CB -0.049 68.714 68.868 -0.175 0.000 0.921 242 T HN 0.270 nan 8.240 nan 0.000 0.533 243 T N 1.063 115.486 114.554 -0.218 0.000 3.031 243 T HA 0.410 4.708 4.350 -0.086 0.000 0.254 243 T C 2.319 176.888 174.700 -0.218 0.000 1.060 243 T CA 0.503 62.481 62.100 -0.203 0.000 1.135 243 T CB -0.208 68.528 68.868 -0.220 0.000 0.896 243 T HN 0.543 nan 8.240 nan 0.000 0.472 244 A N 1.323 123.965 122.820 -0.296 0.000 2.081 244 A HA 0.190 4.458 4.320 -0.086 0.000 0.214 244 A C 1.016 178.494 177.584 -0.177 0.000 1.158 244 A CA 0.033 51.910 52.037 -0.266 0.000 0.724 244 A CB -0.308 18.434 19.000 -0.431 0.000 0.826 244 A HN 0.473 nan 8.150 nan 0.000 0.463 245 R N -0.953 119.444 120.500 -0.172 0.000 3.109 245 R HA -0.136 4.153 4.340 -0.086 0.000 0.241 245 R C -1.014 175.168 176.300 -0.197 0.000 0.882 245 R CA 0.555 56.565 56.100 -0.151 0.000 0.604 245 R CB -2.072 28.147 30.300 -0.134 0.000 1.040 245 R HN 0.217 nan 8.270 nan 0.000 0.480 246 V N 1.987 121.795 119.914 -0.177 0.000 2.318 246 V HA 0.259 4.328 4.120 -0.086 0.000 0.271 246 V C -1.004 174.896 176.094 -0.323 0.000 1.030 246 V CA -1.759 60.365 62.300 -0.293 0.000 0.844 246 V CB 1.141 32.907 31.823 -0.096 0.000 1.015 246 V HN 0.190 nan 8.190 nan 0.000 0.460 247 P HA 0.081 nan 4.420 nan 0.000 0.272 247 P C 0.015 177.186 177.300 -0.216 0.000 1.254 247 P CA -0.269 62.643 63.100 -0.314 0.000 0.795 247 P CB 0.769 32.263 31.700 -0.344 0.000 1.022 248 c N -0.161 118.402 118.600 -0.062 0.000 2.580 248 c HA 0.319 4.838 4.570 -0.086 0.000 0.371 248 c C 1.115 175.221 174.090 0.027 0.000 1.308 248 c CA -0.228 56.084 56.329 -0.028 0.000 2.428 248 c CB -1.117 41.468 42.510 0.125 0.000 2.529 248 c HN 0.406 nan 8.230 nan 0.000 0.657 249 F N 0.828 120.860 119.950 0.136 0.000 2.380 249 F HA 0.435 4.913 4.527 -0.082 0.000 0.325 249 F C 0.317 176.113 175.800 -0.007 0.000 1.136 249 F CA -0.670 57.360 58.000 0.050 0.000 1.171 249 F CB 0.525 39.492 39.000 -0.055 0.000 1.230 249 F HN 0.241 nan 8.300 nan 0.000 0.554 250 L N 2.514 123.844 121.223 0.177 0.000 2.305 250 L HA 0.760 5.048 4.340 -0.086 0.000 0.284 250 L C -0.558 176.249 176.870 -0.105 0.000 1.013 250 L CA -0.228 54.621 54.840 0.016 0.000 0.819 250 L CB 0.373 42.449 42.059 0.028 0.000 1.227 250 L HN 0.671 nan 8.230 nan 0.000 0.417 251 A N 3.000 125.688 122.820 -0.221 0.000 2.552 251 A HA 0.647 4.916 4.320 -0.086 0.000 0.288 251 A C 0.832 178.232 177.584 -0.306 0.000 1.193 251 A CA -0.133 51.746 52.037 -0.264 0.000 0.713 251 A CB 0.588 19.366 19.000 -0.370 0.000 1.305 251 A HN 0.811 nan 8.150 nan 0.000 0.424 252 G N -0.960 107.714 108.800 -0.210 0.000 2.527 252 G HA2 0.175 4.084 3.960 -0.086 0.000 0.219 252 G HA3 0.175 4.084 3.960 -0.086 0.000 0.219 252 G C 0.125 174.903 174.900 -0.204 0.000 1.117 252 G CA 1.604 46.603 45.100 -0.167 0.000 0.759 252 G HN 0.820 nan 8.290 nan 0.000 0.556 253 D N -2.617 117.631 120.400 -0.252 0.000 2.738 253 D HA 0.458 5.046 4.640 -0.086 0.000 0.237 253 D C 0.275 176.350 176.300 -0.376 0.000 1.123 253 D CA -0.854 52.989 54.000 -0.261 0.000 0.856 253 D CB 1.151 41.892 40.800 -0.098 0.000 1.552 253 D HN -0.093 nan 8.370 nan 0.000 0.480 254 F N 1.009 120.844 119.950 -0.193 0.000 2.748 254 F HA 0.158 4.635 4.527 -0.083 0.000 0.299 254 F C 1.912 177.615 175.800 -0.163 0.000 1.154 254 F CA 0.288 58.203 58.000 -0.142 0.000 1.446 254 F CB 0.215 39.177 39.000 -0.063 0.000 1.112 254 F HN 0.206 nan 8.300 nan 0.000 0.584 255 R N -0.283 120.123 120.500 -0.157 0.000 2.317 255 R HA 0.203 4.492 4.340 -0.086 0.000 0.208 255 R C 2.185 178.449 176.300 -0.061 0.000 0.914 255 R CA 0.455 56.468 56.100 -0.144 0.000 1.060 255 R CB -0.187 29.857 30.300 -0.427 0.000 1.015 255 R HN 0.169 nan 8.270 nan 0.000 0.498 256 A N 0.819 123.556 122.820 -0.139 0.000 1.958 256 A HA -0.195 4.073 4.320 -0.086 0.000 0.221 256 A C 1.846 179.385 177.584 -0.076 0.000 1.178 256 A CA 1.904 53.773 52.037 -0.280 0.000 0.642 256 A CB -0.209 18.374 19.000 -0.694 0.000 0.816 256 A HN 0.227 nan 8.150 nan 0.000 0.453 257 S N -0.707 114.978 115.700 -0.025 0.000 2.556 257 S HA 0.037 4.455 4.470 -0.086 0.000 0.216 257 S C 1.495 175.850 174.600 -0.409 0.000 0.970 257 S CA 0.251 58.432 58.200 -0.032 0.000 0.912 257 S CB 0.122 63.402 63.200 0.134 0.000 0.790 257 S HN 0.604 nan 8.310 nan 0.000 0.504 258 E N 2.105 121.988 120.200 -0.529 0.000 2.233 258 E HA -0.199 4.100 4.350 -0.086 0.000 0.199 258 E C 0.260 176.581 176.600 -0.464 0.000 1.004 258 E CA 1.282 57.163 56.400 -0.866 0.000 0.819 258 E CB 0.108 29.598 29.700 -0.350 0.000 0.738 258 E HN 0.778 nan 8.360 nan 0.000 0.478 259 Q N -1.978 117.709 119.800 -0.187 0.000 2.468 259 Q HA 0.260 4.548 4.340 -0.086 0.000 0.263 259 Q C 0.489 176.476 176.000 -0.022 0.000 0.979 259 Q CA -0.261 55.533 55.803 -0.016 0.000 0.932 259 Q CB 0.097 28.910 28.738 0.124 0.000 1.462 259 Q HN -0.047 nan 8.270 nan 0.000 0.403 260 I N 0.964 121.513 120.570 -0.035 0.000 2.181 260 I HA -0.321 3.797 4.170 -0.086 0.000 0.247 260 I C 0.779 176.894 176.117 -0.003 0.000 1.081 260 I CA 1.591 62.874 61.300 -0.029 0.000 1.340 260 I CB 0.128 38.071 38.000 -0.094 0.000 1.036 260 I HN 0.844 nan 8.210 nan 0.000 0.417 261 L N -0.286 120.932 121.223 -0.008 0.000 2.217 261 L HA -0.146 4.142 4.340 -0.086 0.000 0.211 261 L C 2.007 178.891 176.870 0.022 0.000 1.107 261 L CA 1.386 56.230 54.840 0.006 0.000 0.783 261 L CB -0.927 41.134 42.059 0.005 0.000 0.919 261 L HN 0.330 nan 8.230 nan 0.000 0.442 262 L N -0.725 120.511 121.223 0.023 0.000 2.179 262 L HA 0.071 4.359 4.340 -0.086 0.000 0.208 262 L C 2.360 179.318 176.870 0.146 0.000 1.096 262 L CA 1.690 56.558 54.840 0.046 0.000 0.779 262 L CB -0.724 41.353 42.059 0.031 0.000 0.922 262 L HN 0.122 nan 8.230 nan 0.000 0.443 263 A N -1.437 121.447 122.820 0.107 0.000 2.014 263 A HA -0.090 4.178 4.320 -0.086 0.000 0.218 263 A C 2.176 179.778 177.584 0.031 0.000 1.163 263 A CA 1.797 53.898 52.037 0.105 0.000 0.652 263 A CB -0.961 18.159 19.000 0.200 0.000 0.808 263 A HN 0.481 nan 8.150 nan 0.000 0.449 264 T N 0.258 114.834 114.554 0.037 0.000 2.737 264 T HA 0.024 4.323 4.350 -0.086 0.000 0.265 264 T C 2.266 176.984 174.700 0.029 0.000 1.038 264 T CA 1.431 63.540 62.100 0.015 0.000 1.144 264 T CB -0.385 68.496 68.868 0.020 0.000 0.866 264 T HN 0.559 nan 8.240 nan 0.000 0.434 265 A N 1.337 124.194 122.820 0.062 0.000 1.902 265 A HA -0.182 4.086 4.320 -0.086 0.000 0.217 265 A C 2.126 179.716 177.584 0.010 0.000 1.181 265 A CA 1.361 53.448 52.037 0.084 0.000 0.623 265 A CB -0.860 18.181 19.000 0.068 0.000 0.818 265 A HN 0.537 nan 8.150 nan 0.000 0.443 266 H N -0.217 118.821 119.070 -0.055 0.000 2.353 266 H HA -0.097 4.409 4.556 -0.083 0.000 0.300 266 H C 2.286 177.520 175.328 -0.157 0.000 1.090 266 H CA 2.028 58.009 56.048 -0.112 0.000 1.327 266 H CB -0.355 29.324 29.762 -0.139 0.000 1.383 266 H HN 0.498 nan 8.280 nan 0.000 0.508 267 T N 1.539 116.060 114.554 -0.056 0.000 2.788 267 T HA -0.107 4.192 4.350 -0.086 0.000 0.268 267 T C 2.186 176.817 174.700 -0.116 0.000 1.044 267 T CA 0.495 62.510 62.100 -0.142 0.000 1.139 267 T CB -0.200 68.575 68.868 -0.155 0.000 0.867 267 T HN 0.041 nan 8.240 nan 0.000 0.454 268 L N 0.769 121.943 121.223 -0.081 0.000 2.083 268 L HA 0.071 4.360 4.340 -0.086 0.000 0.209 268 L C 2.285 179.081 176.870 -0.123 0.000 1.083 268 L CA 1.403 56.178 54.840 -0.108 0.000 0.752 268 L CB -1.245 40.766 42.059 -0.080 0.000 0.899 268 L HN 0.320 nan 8.230 nan 0.000 0.433 269 L N -1.657 119.516 121.223 -0.084 0.000 2.156 269 L HA -0.173 4.115 4.340 -0.086 0.000 0.208 269 L C 2.424 179.224 176.870 -0.115 0.000 1.095 269 L CA 0.496 55.282 54.840 -0.090 0.000 0.770 269 L CB -0.391 41.628 42.059 -0.067 0.000 0.914 269 L HN 0.231 nan 8.230 nan 0.000 0.439 270 L N -0.243 120.904 121.223 -0.127 0.000 2.109 270 L HA -0.132 4.157 4.340 -0.086 0.000 0.207 270 L C 2.740 179.564 176.870 -0.077 0.000 1.086 270 L CA 1.450 56.213 54.840 -0.129 0.000 0.760 270 L CB -0.263 41.701 42.059 -0.159 0.000 0.910 270 L HN 0.058 nan 8.230 nan 0.000 0.437 271 R N -0.650 119.784 120.500 -0.110 0.000 2.092 271 R HA -0.165 4.123 4.340 -0.086 0.000 0.231 271 R C 2.163 178.396 176.300 -0.111 0.000 1.119 271 R CA 1.266 57.299 56.100 -0.112 0.000 0.970 271 R CB -0.231 29.980 30.300 -0.147 0.000 0.864 271 R HN 0.319 nan 8.270 nan 0.000 0.440 272 E N 0.095 120.210 120.200 -0.142 0.000 2.150 272 E HA -0.205 4.093 4.350 -0.086 0.000 0.193 272 E C 1.641 178.160 176.600 -0.135 0.000 0.985 272 E CA 1.467 57.753 56.400 -0.191 0.000 0.814 272 E CB -0.092 29.433 29.700 -0.291 0.000 0.752 272 E HN 0.421 nan 8.360 nan 0.000 0.466 273 H N -0.123 118.868 119.070 -0.131 0.000 2.270 273 H HA -0.030 4.477 4.556 -0.081 0.000 0.299 273 H C 1.684 176.977 175.328 -0.059 0.000 1.077 273 H CA 2.237 58.246 56.048 -0.066 0.000 1.294 273 H CB -0.176 29.583 29.762 -0.005 0.000 1.371 273 H HN 0.111 nan 8.280 nan 0.000 0.491 274 N N 0.333 119.074 118.700 0.069 0.000 2.149 274 N HA -0.168 4.521 4.740 -0.086 0.000 0.188 274 N C 2.025 177.485 175.510 -0.083 0.000 1.019 274 N CA 1.242 54.304 53.050 0.022 0.000 0.857 274 N CB -0.397 38.120 38.487 0.051 0.000 0.997 274 N HN 0.409 nan 8.380 nan 0.000 0.426 275 R N 0.161 120.595 120.500 -0.110 0.000 2.073 275 R HA -0.068 4.220 4.340 -0.086 0.000 0.234 275 R C 1.630 177.830 176.300 -0.166 0.000 1.134 275 R CA 1.023 57.045 56.100 -0.130 0.000 0.952 275 R CB -0.287 29.923 30.300 -0.151 0.000 0.850 275 R HN 0.065 nan 8.270 nan 0.000 0.433 276 L N 0.723 121.811 121.223 -0.225 0.000 2.083 276 L HA -0.078 4.211 4.340 -0.086 0.000 0.209 276 L C 2.468 179.192 176.870 -0.242 0.000 1.083 276 L CA 1.998 56.679 54.840 -0.266 0.000 0.752 276 L CB -1.152 40.712 42.059 -0.324 0.000 0.899 276 L HN 0.308 nan 8.230 nan 0.000 0.433 277 A N 0.151 122.808 122.820 -0.271 0.000 1.877 277 A HA -0.210 4.058 4.320 -0.086 0.000 0.216 277 A C 2.364 179.895 177.584 -0.089 0.000 1.186 277 A CA 1.764 53.686 52.037 -0.192 0.000 0.620 277 A CB -0.488 18.395 19.000 -0.195 0.000 0.822 277 A HN 0.532 nan 8.150 nan 0.000 0.443 278 R N -0.863 119.590 120.500 -0.079 0.000 2.193 278 R HA -0.011 4.277 4.340 -0.086 0.000 0.213 278 R C 1.493 177.754 176.300 -0.065 0.000 1.055 278 R CA 1.541 57.611 56.100 -0.050 0.000 0.995 278 R CB -0.278 30.002 30.300 -0.034 0.000 0.893 278 R HN 0.355 nan 8.270 nan 0.000 0.459 279 E N 1.403 121.547 120.200 -0.092 0.000 2.152 279 E HA 0.017 4.316 4.350 -0.086 0.000 0.192 279 E C 1.936 178.476 176.600 -0.100 0.000 0.983 279 E CA 0.756 57.098 56.400 -0.098 0.000 0.818 279 E CB -0.095 29.530 29.700 -0.126 0.000 0.758 279 E HN 0.378 nan 8.360 nan 0.000 0.467 280 L N -0.042 121.121 121.223 -0.101 0.000 2.131 280 L HA -0.066 4.222 4.340 -0.086 0.000 0.206 280 L C 2.236 179.042 176.870 -0.108 0.000 1.087 280 L CA 0.936 55.722 54.840 -0.089 0.000 0.767 280 L CB -0.269 41.787 42.059 -0.004 0.000 0.917 280 L HN 0.034 nan 8.230 nan 0.000 0.441 281 K N 0.978 121.342 120.400 -0.059 0.000 2.152 281 K HA -0.225 4.043 4.320 -0.086 0.000 0.206 281 K C 1.968 178.515 176.600 -0.088 0.000 1.048 281 K CA 1.520 57.773 56.287 -0.057 0.000 0.933 281 K CB -0.098 32.393 32.500 -0.016 0.000 0.721 281 K HN -0.013 nan 8.250 nan 0.000 0.447 282 K N -0.435 119.917 120.400 -0.081 0.000 2.362 282 K HA 0.037 4.305 4.320 -0.086 0.000 0.200 282 K C 1.354 177.901 176.600 -0.089 0.000 1.046 282 K CA 0.972 57.216 56.287 -0.071 0.000 0.952 282 K CB 0.143 32.608 32.500 -0.059 0.000 0.753 282 K HN 0.176 nan 8.250 nan 0.000 0.466 283 L N -0.466 120.674 121.223 -0.139 0.000 2.537 283 L HA 0.128 4.417 4.340 -0.086 0.000 0.224 283 L C 0.024 176.737 176.870 -0.262 0.000 1.065 283 L CA 0.021 54.766 54.840 -0.159 0.000 0.860 283 L CB 0.331 42.302 42.059 -0.147 0.000 1.086 283 L HN 0.006 nan 8.230 nan 0.000 0.482 284 N N 0.254 118.699 118.700 -0.425 0.000 2.790 284 N HA 0.204 4.892 4.740 -0.086 0.000 0.256 284 N C -2.215 172.983 175.510 -0.519 0.000 1.409 284 N CA -0.920 51.682 53.050 -0.746 0.000 0.799 284 N CB 1.493 38.925 38.487 -1.758 0.000 1.170 284 N HN -0.123 nan 8.380 nan 0.000 0.507 285 P HA -0.151 nan 4.420 nan 0.000 0.220 285 P C 1.348 178.664 177.300 0.026 0.000 1.148 285 P CA 1.246 64.321 63.100 -0.041 0.000 0.803 285 P CB 0.077 31.795 31.700 0.029 0.000 0.782 286 H N -3.582 115.504 119.070 0.028 0.000 2.436 286 H HA -0.029 4.476 4.556 -0.084 0.000 0.294 286 H C 0.407 175.886 175.328 0.253 0.000 1.048 286 H CA 0.050 56.167 56.048 0.116 0.000 1.353 286 H CB -1.282 28.548 29.762 0.114 0.000 1.414 286 H HN 0.063 nan 8.280 nan 0.000 0.536 287 W N 4.514 125.599 121.300 -0.357 0.000 2.293 287 W HA -0.006 4.594 4.660 -0.099 0.000 0.342 287 W C 1.051 177.538 176.519 -0.052 0.000 1.274 287 W CA -0.284 56.959 57.345 -0.169 0.000 1.290 287 W CB -0.006 29.336 29.460 -0.196 0.000 1.176 287 W HN 0.384 nan 8.180 nan 0.000 0.570 288 N N 0.649 119.449 118.700 0.168 0.000 2.491 288 N HA 0.356 5.045 4.740 -0.086 0.000 0.279 288 N C 1.111 176.663 175.510 0.070 0.000 1.236 288 N CA 0.084 53.191 53.050 0.097 0.000 0.982 288 N CB -0.223 38.301 38.487 0.062 0.000 1.194 288 N HN 0.412 nan 8.380 nan 0.000 0.582 289 G N 0.060 108.889 108.800 0.048 0.000 2.514 289 G HA2 -0.373 3.536 3.960 -0.086 0.000 0.217 289 G HA3 -0.373 3.536 3.960 -0.086 0.000 0.217 289 G C 1.177 176.096 174.900 0.033 0.000 1.198 289 G CA 1.501 46.626 45.100 0.042 0.000 0.780 289 G HN 0.738 nan 8.290 nan 0.000 0.565 290 E N 0.637 120.832 120.200 -0.009 0.000 2.065 290 E HA -0.210 4.089 4.350 -0.086 0.000 0.201 290 E C 2.351 178.920 176.600 -0.052 0.000 1.016 290 E CA 1.900 58.281 56.400 -0.032 0.000 0.818 290 E CB -0.331 29.341 29.700 -0.047 0.000 0.749 290 E HN 0.378 nan 8.360 nan 0.000 0.453 291 K N -0.390 119.951 120.400 -0.099 0.000 2.044 291 K HA -0.117 4.152 4.320 -0.086 0.000 0.210 291 K C 2.037 178.531 176.600 -0.175 0.000 1.049 291 K CA 1.340 57.486 56.287 -0.234 0.000 0.927 291 K CB -0.481 31.806 32.500 -0.354 0.000 0.713 291 K HN 0.152 nan 8.250 nan 0.000 0.443 292 L N 0.216 121.440 121.223 0.002 0.000 2.046 292 L HA -0.194 4.094 4.340 -0.086 0.000 0.208 292 L C 2.323 179.199 176.870 0.010 0.000 1.077 292 L CA 1.855 56.738 54.840 0.071 0.000 0.747 292 L CB -1.267 40.856 42.059 0.107 0.000 0.896 292 L HN 0.334 nan 8.230 nan 0.000 0.432 293 Y N 0.748 120.999 120.300 -0.083 0.000 2.114 293 Y HA -0.248 4.256 4.550 -0.076 0.000 0.284 293 Y C 2.764 178.548 175.900 -0.194 0.000 1.143 293 Y CA 1.630 59.705 58.100 -0.042 0.000 1.135 293 Y CB -0.041 38.389 38.460 -0.050 0.000 0.980 293 Y HN 0.190 nan 8.280 nan 0.000 0.499 294 Q N 0.160 119.752 119.800 -0.346 0.000 2.079 294 Q HA -0.207 4.082 4.340 -0.086 0.000 0.200 294 Q C 2.162 177.776 176.000 -0.643 0.000 0.974 294 Q CA 1.796 57.141 55.803 -0.764 0.000 0.840 294 Q CB -0.339 27.600 28.738 -1.332 0.000 0.898 294 Q HN 0.521 nan 8.270 nan 0.000 0.430 295 E N 0.466 120.429 120.200 -0.395 0.000 2.208 295 E HA -0.045 4.254 4.350 -0.086 0.000 0.193 295 E C 1.672 178.210 176.600 -0.104 0.000 0.988 295 E CA 0.967 57.310 56.400 -0.095 0.000 0.828 295 E CB -0.049 29.666 29.700 0.025 0.000 0.763 295 E HN 0.330 nan 8.360 nan 0.000 0.478 296 A N 0.557 123.243 122.820 -0.224 0.000 1.854 296 A HA -0.116 4.153 4.320 -0.086 0.000 0.214 296 A C 2.174 179.644 177.584 -0.190 0.000 1.192 296 A CA 1.450 53.319 52.037 -0.279 0.000 0.611 296 A CB -0.537 18.143 19.000 -0.533 0.000 0.832 296 A HN 0.216 nan 8.150 nan 0.000 0.442 297 R N 0.046 120.350 120.500 -0.327 0.000 2.133 297 R HA -0.227 4.062 4.340 -0.086 0.000 0.247 297 R C 2.158 178.347 176.300 -0.186 0.000 1.151 297 R CA 2.154 57.964 56.100 -0.484 0.000 0.971 297 R CB -0.258 29.326 30.300 -1.193 0.000 0.866 297 R HN 0.545 nan 8.270 nan 0.000 0.447 298 K N 0.299 120.630 120.400 -0.115 0.000 2.031 298 K HA -0.077 4.191 4.320 -0.086 0.000 0.205 298 K C 2.099 178.868 176.600 0.282 0.000 1.049 298 K CA 1.488 57.833 56.287 0.097 0.000 0.939 298 K CB -0.069 32.530 32.500 0.165 0.000 0.717 298 K HN 0.196 nan 8.250 nan 0.000 0.438 299 I N 1.047 121.732 120.570 0.192 0.000 2.163 299 I HA -0.288 3.831 4.170 -0.086 0.000 0.243 299 I C 2.277 178.454 176.117 0.101 0.000 1.085 299 I CA 0.710 62.074 61.300 0.106 0.000 1.347 299 I CB -0.200 37.693 38.000 -0.178 0.000 1.044 299 I HN 0.216 nan 8.210 nan 0.000 0.408 300 L N 1.058 122.342 121.223 0.101 0.000 2.083 300 L HA -0.110 4.179 4.340 -0.086 0.000 0.209 300 L C 2.325 179.365 176.870 0.283 0.000 1.083 300 L CA 2.070 57.022 54.840 0.186 0.000 0.752 300 L CB -1.078 41.117 42.059 0.228 0.000 0.899 300 L HN 0.198 nan 8.230 nan 0.000 0.433 301 G N -1.439 107.506 108.800 0.243 0.000 2.402 301 G HA2 -0.212 3.697 3.960 -0.086 0.000 0.216 301 G HA3 -0.212 3.697 3.960 -0.086 0.000 0.216 301 G C 1.593 176.610 174.900 0.195 0.000 1.162 301 G CA 0.671 45.910 45.100 0.233 0.000 0.777 301 G HN 0.579 nan 8.290 nan 0.000 0.539 302 A N 0.399 123.334 122.820 0.191 0.000 1.930 302 A HA 0.123 4.391 4.320 -0.086 0.000 0.217 302 A C 2.124 179.624 177.584 -0.140 0.000 1.175 302 A CA 1.457 53.506 52.037 0.020 0.000 0.627 302 A CB -0.510 18.514 19.000 0.039 0.000 0.815 302 A HN 0.419 nan 8.150 nan 0.000 0.443 303 F N 0.950 120.828 119.950 -0.119 0.000 2.095 303 F HA -0.176 4.264 4.527 -0.146 0.000 0.298 303 F C 1.898 177.716 175.800 0.030 0.000 1.104 303 F CA 1.851 59.787 58.000 -0.106 0.000 1.232 303 F CB -0.280 38.687 39.000 -0.054 0.000 0.987 303 F HN 0.180 nan 8.300 nan 0.000 0.475 304 I N 0.226 120.852 120.570 0.094 0.000 2.286 304 I HA -0.311 3.808 4.170 -0.086 0.000 0.248 304 I C 2.319 178.558 176.117 0.204 0.000 1.115 304 I CA 1.422 62.851 61.300 0.214 0.000 1.392 304 I CB -0.644 37.561 38.000 0.341 0.000 1.065 304 I HN 0.324 nan 8.210 nan 0.000 0.418 305 Q N 0.506 120.359 119.800 0.089 0.000 2.123 305 Q HA -0.128 4.160 4.340 -0.086 0.000 0.199 305 Q C 2.355 178.410 176.000 0.090 0.000 0.966 305 Q CA 1.314 57.196 55.803 0.132 0.000 0.845 305 Q CB 0.008 28.613 28.738 -0.222 0.000 0.907 305 Q HN 0.535 nan 8.270 nan 0.000 0.439 306 I N 0.510 120.931 120.570 -0.248 0.000 2.163 306 I HA -0.259 3.859 4.170 -0.086 0.000 0.240 306 I C 2.025 178.090 176.117 -0.086 0.000 1.081 306 I CA 0.736 61.872 61.300 -0.273 0.000 1.353 306 I CB -0.249 37.401 38.000 -0.583 0.000 1.054 306 I HN 0.199 nan 8.210 nan 0.000 0.407 307 I N 0.674 121.108 120.570 -0.227 0.000 2.163 307 I HA -0.267 3.851 4.170 -0.086 0.000 0.243 307 I C 2.627 178.755 176.117 0.019 0.000 1.085 307 I CA 1.835 63.014 61.300 -0.201 0.000 1.347 307 I CB -1.909 35.753 38.000 -0.563 0.000 1.044 307 I HN 0.264 nan 8.210 nan 0.000 0.408 308 T N 1.072 115.781 114.554 0.258 0.000 2.652 308 T HA -0.169 4.129 4.350 -0.086 0.000 0.267 308 T C 1.801 176.650 174.700 0.248 0.000 1.039 308 T CA 1.612 63.968 62.100 0.427 0.000 1.153 308 T CB -0.411 68.796 68.868 0.565 0.000 0.863 308 T HN 0.106 nan 8.240 nan 0.000 0.428 309 F N 0.588 120.670 119.950 0.220 0.000 2.416 309 F HA 0.240 4.713 4.527 -0.089 0.000 0.296 309 F C 2.552 178.445 175.800 0.156 0.000 1.099 309 F CA 0.436 58.569 58.000 0.221 0.000 1.427 309 F CB -0.093 39.169 39.000 0.436 0.000 1.079 309 F HN -0.056 nan 8.300 nan 0.000 0.536 310 R N -0.067 120.602 120.500 0.281 0.000 2.105 310 R HA -0.031 4.258 4.340 -0.086 0.000 0.214 310 R C 1.047 177.398 176.300 0.085 0.000 1.091 310 R CA 1.392 57.599 56.100 0.178 0.000 1.007 310 R CB 0.046 30.433 30.300 0.144 0.000 0.912 310 R HN 0.141 nan 8.270 nan 0.000 0.450 311 D N -1.140 119.286 120.400 0.044 0.000 2.431 311 D HA -0.064 4.525 4.640 -0.086 0.000 0.227 311 D C 1.233 177.398 176.300 -0.225 0.000 1.030 311 D CA 0.439 54.434 54.000 -0.009 0.000 0.897 311 D CB -0.075 40.814 40.800 0.148 0.000 1.058 311 D HN 0.152 nan 8.370 nan 0.000 0.500 312 Y N 1.982 122.039 120.300 -0.405 0.000 2.205 312 Y HA 0.100 4.597 4.550 -0.088 0.000 0.292 312 Y C 2.184 177.965 175.900 -0.197 0.000 1.119 312 Y CA 0.947 58.773 58.100 -0.457 0.000 1.117 312 Y CB -0.416 37.867 38.460 -0.295 0.000 1.037 312 Y HN -0.233 nan 8.280 nan 0.000 0.510 313 L N 0.428 121.439 121.223 -0.352 0.000 2.079 313 L HA -0.156 4.133 4.340 -0.086 0.000 0.210 313 L C -0.590 176.091 176.870 -0.315 0.000 1.081 313 L CA 1.325 55.880 54.840 -0.474 0.000 0.752 313 L CB -1.806 39.920 42.059 -0.555 0.000 0.896 313 L HN 0.220 nan 8.230 nan 0.000 0.433 314 P HA -0.171 nan 4.420 nan 0.000 0.219 314 P C 1.468 178.676 177.300 -0.153 0.000 1.146 314 P CA 1.371 64.396 63.100 -0.126 0.000 0.808 314 P CB -0.068 31.590 31.700 -0.069 0.000 0.779 315 I N -6.032 114.408 120.570 -0.217 0.000 3.875 315 I HA 0.118 4.236 4.170 -0.086 0.000 0.329 315 I C 1.030 177.024 176.117 -0.206 0.000 1.295 315 I CA 0.148 61.309 61.300 -0.232 0.000 1.129 315 I CB -0.025 37.791 38.000 -0.305 0.000 1.008 315 I HN -0.244 nan 8.210 nan 0.000 0.413 316 V N 0.286 120.080 119.914 -0.200 0.000 2.743 316 V HA 0.063 4.131 4.120 -0.086 0.000 0.237 316 V C 2.042 178.046 176.094 -0.151 0.000 1.113 316 V CA 0.612 62.834 62.300 -0.131 0.000 1.141 316 V CB 0.125 31.786 31.823 -0.270 0.000 0.873 316 V HN 0.270 nan 8.190 nan 0.000 0.486 317 L N 0.592 121.726 121.223 -0.149 0.000 2.217 317 L HA 0.296 4.584 4.340 -0.086 0.000 0.211 317 L C 1.709 178.556 176.870 -0.040 0.000 1.107 317 L CA 1.778 56.572 54.840 -0.076 0.000 0.783 317 L CB -1.642 40.400 42.059 -0.029 0.000 0.919 317 L HN 0.530 nan 8.230 nan 0.000 0.442 318 G N -0.185 108.577 108.800 -0.063 0.000 2.556 318 G HA2 -0.402 3.506 3.960 -0.086 0.000 0.283 318 G HA3 -0.402 3.506 3.960 -0.086 0.000 0.283 318 G C 1.022 175.910 174.900 -0.019 0.000 1.177 318 G CA 0.985 46.057 45.100 -0.048 0.000 0.978 318 G HN 0.417 nan 8.290 nan 0.000 0.554 319 S N 0.360 116.054 115.700 -0.009 0.000 2.555 319 S HA 0.135 4.554 4.470 -0.086 0.000 0.230 319 S C 1.464 176.075 174.600 0.017 0.000 0.978 319 S CA 1.661 59.860 58.200 -0.001 0.000 0.934 319 S CB 0.219 63.415 63.200 -0.007 0.000 0.766 319 S HN 0.594 nan 8.310 nan 0.000 0.533 320 E N 0.609 120.841 120.200 0.054 0.000 2.478 320 E HA 0.122 4.421 4.350 -0.086 0.000 0.194 320 E C 1.442 178.145 176.600 0.170 0.000 1.045 320 E CA 0.094 56.569 56.400 0.123 0.000 0.868 320 E CB -0.187 29.654 29.700 0.236 0.000 0.885 320 E HN 0.585 nan 8.360 nan 0.000 0.505 321 M N 1.244 120.904 119.600 0.101 0.000 2.073 321 M HA -0.260 4.168 4.480 -0.086 0.000 0.258 321 M C 1.871 178.228 176.300 0.095 0.000 1.070 321 M CA 1.941 57.301 55.300 0.099 0.000 1.103 321 M CB -0.092 32.530 32.600 0.036 0.000 1.321 321 M HN -0.080 nan 8.290 nan 0.000 0.405 322 Q N -0.525 119.298 119.800 0.038 0.000 2.224 322 Q HA -0.191 4.098 4.340 -0.086 0.000 0.203 322 Q C 2.084 178.049 176.000 -0.057 0.000 0.970 322 Q CA 1.646 57.455 55.803 0.009 0.000 0.865 322 Q CB -0.371 28.362 28.738 -0.007 0.000 0.922 322 Q HN 0.624 nan 8.270 nan 0.000 0.445 323 K N -0.059 120.258 120.400 -0.138 0.000 2.097 323 K HA -0.159 4.110 4.320 -0.086 0.000 0.205 323 K C 0.961 177.216 176.600 -0.574 0.000 1.050 323 K CA 1.293 57.339 56.287 -0.402 0.000 0.938 323 K CB 0.074 32.251 32.500 -0.538 0.000 0.718 323 K HN 0.260 nan 8.250 nan 0.000 0.442 324 W N 0.115 121.426 121.300 0.019 0.000 2.792 324 W HA 0.324 4.932 4.660 -0.088 0.000 0.262 324 W C 0.173 176.727 176.519 0.057 0.000 1.212 324 W CA -0.485 56.880 57.345 0.032 0.000 1.433 324 W CB 0.693 30.183 29.460 0.049 0.000 1.004 324 W HN -0.199 nan 8.180 nan 0.000 0.608 325 I N 3.371 124.094 120.570 0.254 0.000 2.503 325 I HA 0.205 4.324 4.170 -0.086 0.000 0.277 325 I C -2.024 174.184 176.117 0.151 0.000 1.078 325 I CA -1.876 59.557 61.300 0.222 0.000 1.184 325 I CB 0.554 38.708 38.000 0.258 0.000 1.353 325 I HN -0.435 nan 8.210 nan 0.000 0.490 326 P HA 0.323 nan 4.420 nan 0.000 0.274 326 P C -2.552 174.808 177.300 0.101 0.000 1.246 326 P CA -1.441 61.700 63.100 0.068 0.000 0.795 326 P CB -0.228 31.487 31.700 0.025 0.000 1.006 327 P HA -0.062 nan 4.420 nan 0.000 0.264 327 P C -0.301 177.077 177.300 0.131 0.000 1.179 327 P CA 0.371 63.544 63.100 0.122 0.000 0.763 327 P CB -0.113 31.639 31.700 0.086 0.000 0.806 328 Y N 2.272 122.585 120.300 0.021 0.000 2.712 328 Y HA -0.018 4.484 4.550 -0.079 0.000 0.333 328 Y C 1.324 177.208 175.900 -0.027 0.000 1.225 328 Y CA 0.786 58.864 58.100 -0.037 0.000 1.499 328 Y CB 0.526 38.966 38.460 -0.034 0.000 1.288 328 Y HN 0.431 nan 8.280 nan 0.000 0.575 329 Q N 2.944 122.404 119.800 -0.567 0.000 2.113 329 Q HA 0.371 4.660 4.340 -0.086 0.000 0.225 329 Q C -0.367 175.285 176.000 -0.581 0.000 0.786 329 Q CA 0.366 55.908 55.803 -0.435 0.000 0.989 329 Q CB 0.734 29.335 28.738 -0.228 0.000 1.174 329 Q HN 1.081 nan 8.270 nan 0.000 0.470 330 G N 0.253 108.372 108.800 -1.135 0.000 2.484 330 G HA2 -0.213 3.695 3.960 -0.086 0.000 0.685 330 G HA3 -0.213 3.695 3.960 -0.086 0.000 0.685 330 G C -1.559 173.155 174.900 -0.311 0.000 1.294 330 G CA -0.757 43.956 45.100 -0.646 0.000 0.879 330 G HN 0.114 nan 8.290 nan 0.000 0.646 331 Y N 2.004 122.221 120.300 -0.138 0.000 2.632 331 Y HA 0.449 4.948 4.550 -0.084 0.000 0.329 331 Y C 0.378 176.247 175.900 -0.051 0.000 1.174 331 Y CA -0.361 57.729 58.100 -0.018 0.000 1.469 331 Y CB 0.780 39.248 38.460 0.014 0.000 1.242 331 Y HN 0.588 nan 8.280 nan 0.000 0.540 332 N N 5.820 124.288 118.700 -0.386 0.000 2.558 332 N HA 0.064 4.752 4.740 -0.086 0.000 0.242 332 N C 0.299 175.398 175.510 -0.684 0.000 0.979 332 N CA -0.256 52.522 53.050 -0.454 0.000 0.931 332 N CB 0.074 38.445 38.487 -0.193 0.000 1.122 332 N HN 0.933 nan 8.380 nan 0.000 0.508 333 N N 0.978 119.144 118.700 -0.889 0.000 2.609 333 N HA -0.071 4.617 4.740 -0.086 0.000 0.190 333 N C 0.121 175.518 175.510 -0.189 0.000 1.157 333 N CA 0.219 52.918 53.050 -0.585 0.000 0.918 333 N CB 0.253 38.514 38.487 -0.378 0.000 0.978 333 N HN 0.135 nan 8.380 nan 0.000 0.448 334 S N 0.073 115.678 115.700 -0.160 0.000 2.511 334 S HA 0.134 4.553 4.470 -0.086 0.000 0.214 334 S C 0.531 175.123 174.600 -0.013 0.000 0.997 334 S CA -0.464 57.700 58.200 -0.060 0.000 0.908 334 S CB 0.585 63.749 63.200 -0.059 0.000 0.803 334 S HN 0.094 nan 8.310 nan 0.000 0.504 335 V N 3.503 123.409 119.914 -0.013 0.000 2.572 335 V HA 0.121 4.189 4.120 -0.086 0.000 0.291 335 V C 0.116 176.269 176.094 0.099 0.000 1.039 335 V CA -0.504 61.822 62.300 0.043 0.000 1.055 335 V CB 0.942 32.796 31.823 0.052 0.000 0.969 335 V HN 0.221 nan 8.190 nan 0.000 0.482 336 D N 7.830 128.296 120.400 0.110 0.000 2.352 336 D HA 0.186 4.775 4.640 -0.086 0.000 0.245 336 D C -1.069 175.320 176.300 0.150 0.000 1.224 336 D CA -1.968 52.115 54.000 0.138 0.000 0.879 336 D CB 1.544 42.440 40.800 0.159 0.000 1.057 336 D HN 0.275 nan 8.370 nan 0.000 0.491 337 P HA -0.065 nan 4.420 nan 0.000 0.225 337 P C 0.176 177.454 177.300 -0.037 0.000 1.156 337 P CA 0.160 63.325 63.100 0.109 0.000 0.787 337 P CB 0.408 32.252 31.700 0.240 0.000 0.802 338 R N 0.269 120.751 120.500 -0.030 0.000 2.697 338 R HA 0.086 4.374 4.340 -0.086 0.000 0.265 338 R C 0.649 176.884 176.300 -0.110 0.000 1.009 338 R CA -0.182 55.867 56.100 -0.084 0.000 1.099 338 R CB 0.122 30.411 30.300 -0.018 0.000 0.965 338 R HN 0.077 nan 8.270 nan 0.000 0.428 339 I N 2.279 122.743 120.570 -0.177 0.000 2.441 339 I HA -0.009 4.109 4.170 -0.086 0.000 0.287 339 I C 1.069 177.029 176.117 -0.263 0.000 1.049 339 I CA 0.265 61.405 61.300 -0.267 0.000 1.381 339 I CB 0.837 38.729 38.000 -0.180 0.000 1.409 339 I HN 0.703 nan 8.210 nan 0.000 0.523 340 S N 5.276 120.675 115.700 -0.502 0.000 2.632 340 S HA 0.196 4.614 4.470 -0.086 0.000 0.267 340 S C 1.026 175.427 174.600 -0.332 0.000 1.276 340 S CA -0.609 57.202 58.200 -0.647 0.000 0.998 340 S CB 1.364 63.523 63.200 -1.735 0.000 0.953 340 S HN 0.622 nan 8.310 nan 0.000 0.547 341 N N 0.292 118.877 118.700 -0.191 0.000 2.142 341 N HA -0.120 4.569 4.740 -0.086 0.000 0.186 341 N C 1.719 177.240 175.510 0.018 0.000 1.023 341 N CA 1.309 54.374 53.050 0.025 0.000 0.852 341 N CB -0.646 37.946 38.487 0.174 0.000 0.998 341 N HN 0.526 nan 8.380 nan 0.000 0.424 342 V N 0.771 120.598 119.914 -0.145 0.000 2.490 342 V HA -0.185 3.883 4.120 -0.086 0.000 0.250 342 V C 2.065 178.045 176.094 -0.190 0.000 1.061 342 V CA 1.397 63.557 62.300 -0.234 0.000 1.064 342 V CB -0.736 30.565 31.823 -0.870 0.000 0.670 342 V HN 0.253 nan 8.190 nan 0.000 0.461 343 F N 2.097 121.787 119.950 -0.435 0.000 2.126 343 F HA -0.215 4.259 4.527 -0.087 0.000 0.299 343 F C 2.663 178.362 175.800 -0.167 0.000 1.096 343 F CA 2.433 60.242 58.000 -0.318 0.000 1.255 343 F CB -0.864 37.890 39.000 -0.409 0.000 0.997 343 F HN 0.381 nan 8.300 nan 0.000 0.479 344 T N -2.307 112.134 114.554 -0.187 0.000 3.077 344 T HA -0.191 4.108 4.350 -0.086 0.000 0.269 344 T C 1.521 175.839 174.700 -0.635 0.000 1.146 344 T CA 1.457 63.319 62.100 -0.396 0.000 1.091 344 T CB -1.024 67.587 68.868 -0.429 0.000 0.892 344 T HN 0.344 nan 8.240 nan 0.000 0.533 345 F N 0.395 120.240 119.950 -0.174 0.000 2.602 345 F HA 0.573 5.050 4.527 -0.085 0.000 0.284 345 F C 2.707 178.512 175.800 0.010 0.000 1.111 345 F CA -0.061 57.889 58.000 -0.084 0.000 1.405 345 F CB -0.357 38.609 39.000 -0.057 0.000 1.121 345 F HN 0.182 nan 8.300 nan 0.000 0.603 346 A N 0.015 122.864 122.820 0.049 0.000 1.930 346 A HA -0.192 4.077 4.320 -0.086 0.000 0.217 346 A C 1.874 179.555 177.584 0.162 0.000 1.175 346 A CA 1.144 53.212 52.037 0.051 0.000 0.627 346 A CB -1.028 17.931 19.000 -0.069 0.000 0.815 346 A HN 0.362 nan 8.150 nan 0.000 0.443 347 F N 0.864 120.610 119.950 -0.339 0.000 2.699 347 F HA 0.081 4.554 4.527 -0.089 0.000 0.298 347 F C 1.797 177.385 175.800 -0.353 0.000 1.154 347 F CA 0.198 58.005 58.000 -0.323 0.000 1.457 347 F CB -0.401 38.138 39.000 -0.767 0.000 1.106 347 F HN 0.207 nan 8.300 nan 0.000 0.585 348 R N -0.227 120.202 120.500 -0.118 0.000 2.328 348 R HA -0.090 4.198 4.340 -0.086 0.000 0.200 348 R C 1.899 178.090 176.300 -0.182 0.000 0.983 348 R CA 0.471 56.330 56.100 -0.400 0.000 1.062 348 R CB -0.747 29.378 30.300 -0.291 0.000 0.956 348 R HN 0.397 nan 8.270 nan 0.000 0.479 349 F N -1.070 118.904 119.950 0.041 0.000 2.269 349 F HA 0.070 4.544 4.527 -0.088 0.000 0.301 349 F C 1.910 177.754 175.800 0.073 0.000 1.082 349 F CA 0.822 58.863 58.000 0.069 0.000 1.360 349 F CB -0.898 38.138 39.000 0.060 0.000 1.041 349 F HN -0.139 nan 8.300 nan 0.000 0.512 350 G N -0.312 107.866 108.800 -1.036 0.000 2.527 350 G HA2 -0.238 3.670 3.960 -0.086 0.000 0.219 350 G HA3 -0.238 3.670 3.960 -0.086 0.000 0.219 350 G C 1.234 176.073 174.900 -0.102 0.000 1.117 350 G CA 0.958 45.646 45.100 -0.688 0.000 0.759 350 G HN 0.641 nan 8.290 nan 0.000 0.556 351 H N -0.302 118.741 119.070 -0.046 0.000 2.491 351 H HA 0.087 4.591 4.556 -0.086 0.000 0.290 351 H C 2.234 177.659 175.328 0.161 0.000 1.050 351 H CA 0.620 56.721 56.048 0.087 0.000 1.309 351 H CB 0.090 29.973 29.762 0.203 0.000 1.392 351 H HN 0.369 nan 8.280 nan 0.000 0.554 352 M N 0.144 119.923 119.600 0.298 0.000 2.495 352 M HA 0.026 4.454 4.480 -0.086 0.000 0.237 352 M C 0.554 176.982 176.300 0.213 0.000 1.131 352 M CA 0.842 56.294 55.300 0.253 0.000 1.032 352 M CB 0.306 33.032 32.600 0.210 0.000 1.513 352 M HN 0.281 nan 8.290 nan 0.000 0.488 353 E N 0.564 120.878 120.200 0.191 0.000 2.481 353 E HA 0.137 4.435 4.350 -0.086 0.000 0.198 353 E C -0.061 176.635 176.600 0.161 0.000 1.027 353 E CA -0.135 56.376 56.400 0.185 0.000 0.900 353 E CB 0.904 30.711 29.700 0.178 0.000 0.993 353 E HN 0.176 nan 8.360 nan 0.000 0.482 354 V N 4.822 124.829 119.914 0.154 0.000 2.455 354 V HA 0.129 4.197 4.120 -0.086 0.000 0.273 354 V C -1.782 174.408 176.094 0.159 0.000 1.045 354 V CA -1.341 61.043 62.300 0.140 0.000 0.976 354 V CB 0.534 32.436 31.823 0.133 0.000 0.993 354 V HN 0.067 nan 8.190 nan 0.000 0.475 355 P HA 0.216 nan 4.420 nan 0.000 0.279 355 P C 0.481 177.857 177.300 0.126 0.000 1.276 355 P CA -0.518 62.667 63.100 0.142 0.000 0.801 355 P CB 1.149 32.923 31.700 0.123 0.000 1.127 356 S N -1.976 113.798 115.700 0.124 0.000 2.603 356 S HA 0.089 4.507 4.470 -0.086 0.000 0.220 356 S C 0.748 175.385 174.600 0.062 0.000 0.967 356 S CA 0.238 58.497 58.200 0.099 0.000 0.920 356 S CB -1.111 62.149 63.200 0.100 0.000 0.773 356 S HN 0.748 nan 8.310 nan 0.000 0.529 357 T N -1.587 112.999 114.554 0.053 0.000 2.900 357 T HA 0.700 4.998 4.350 -0.086 0.000 0.303 357 T C -1.087 173.622 174.700 0.015 0.000 1.142 357 T CA -0.772 61.341 62.100 0.023 0.000 1.007 357 T CB 1.787 70.674 68.868 0.033 0.000 1.156 357 T HN -0.033 nan 8.240 nan 0.000 0.490 358 V N 2.031 121.937 119.914 -0.015 0.000 2.540 358 V HA 0.693 4.762 4.120 -0.086 0.000 0.302 358 V C -0.038 176.048 176.094 -0.014 0.000 1.035 358 V CA -0.629 61.661 62.300 -0.017 0.000 0.873 358 V CB 1.939 33.730 31.823 -0.052 0.000 0.992 358 V HN 1.132 nan 8.190 nan 0.000 0.428 359 S N 3.601 119.302 115.700 0.002 0.000 2.621 359 S HA 0.757 5.176 4.470 -0.086 0.000 0.302 359 S C -0.481 174.110 174.600 -0.014 0.000 1.093 359 S CA -0.827 57.379 58.200 0.010 0.000 1.017 359 S CB 1.695 64.915 63.200 0.033 0.000 1.077 359 S HN 0.666 nan 8.310 nan 0.000 0.517 360 R N 1.294 121.797 120.500 0.006 0.000 2.393 360 R HA 0.590 4.878 4.340 -0.086 0.000 0.315 360 R C -1.149 175.163 176.300 0.020 0.000 0.952 360 R CA -0.217 55.854 56.100 -0.049 0.000 0.842 360 R CB 0.876 31.153 30.300 -0.037 0.000 1.163 360 R HN 0.470 nan 8.270 nan 0.000 0.450 361 L N 2.561 123.724 121.223 -0.100 0.000 2.334 361 L HA 0.459 4.748 4.340 -0.086 0.000 0.273 361 L C 0.107 176.905 176.870 -0.121 0.000 1.013 361 L CA -1.108 53.672 54.840 -0.100 0.000 0.816 361 L CB 1.576 43.491 42.059 -0.240 0.000 1.278 361 L HN 0.684 nan 8.230 nan 0.000 0.431 362 D N 0.875 121.290 120.400 0.025 0.000 2.433 362 D HA 0.041 4.629 4.640 -0.086 0.000 0.255 362 D C 0.748 176.975 176.300 -0.121 0.000 1.226 362 D CA -0.329 53.747 54.000 0.127 0.000 1.015 362 D CB 0.701 41.616 40.800 0.192 0.000 1.091 362 D HN 0.529 nan 8.370 nan 0.000 0.527 363 E N -0.324 119.848 120.200 -0.045 0.000 2.068 363 E HA -0.263 4.036 4.350 -0.086 0.000 0.207 363 E C 0.339 176.870 176.600 -0.114 0.000 1.032 363 E CA 1.860 58.204 56.400 -0.093 0.000 0.839 363 E CB -0.545 29.145 29.700 -0.015 0.000 0.758 363 E HN 0.658 nan 8.360 nan 0.000 0.457 364 N N -0.580 118.097 118.700 -0.039 0.000 3.131 364 N HA 0.127 4.815 4.740 -0.086 0.000 0.312 364 N C -0.993 174.434 175.510 -0.139 0.000 1.433 364 N CA -0.262 52.800 53.050 0.019 0.000 1.141 364 N CB -0.381 38.221 38.487 0.191 0.000 1.431 364 N HN 0.142 nan 8.380 nan 0.000 0.523 365 Y N -1.193 118.788 120.300 -0.531 0.000 3.617 365 Y HA -0.325 4.172 4.550 -0.088 0.000 0.215 365 Y C 0.096 175.851 175.900 -0.242 0.000 1.178 365 Y CA 0.453 58.236 58.100 -0.529 0.000 1.517 365 Y CB -1.473 36.323 38.460 -1.107 0.000 1.457 365 Y HN 0.517 nan 8.280 nan 0.000 0.615 366 Q N -0.090 119.681 119.800 -0.048 0.000 2.193 366 Q HA 0.382 4.671 4.340 -0.086 0.000 0.246 366 Q C -2.194 173.827 176.000 0.034 0.000 0.959 366 Q CA -2.180 53.633 55.803 0.017 0.000 0.904 366 Q CB 0.659 29.415 28.738 0.030 0.000 1.238 366 Q HN -0.072 nan 8.270 nan 0.000 0.469 367 P HA -0.115 nan 4.420 nan 0.000 0.258 367 P C -0.777 176.591 177.300 0.113 0.000 1.172 367 P CA 0.519 63.664 63.100 0.075 0.000 0.762 367 P CB 0.080 31.811 31.700 0.051 0.000 0.764 368 W N 6.238 127.508 121.300 -0.049 0.000 2.365 368 W HA 0.449 5.059 4.660 -0.083 0.000 0.371 368 W C 0.680 177.185 176.519 -0.024 0.000 1.006 368 W CA 1.280 58.598 57.345 -0.045 0.000 1.528 368 W CB -0.239 29.185 29.460 -0.060 0.000 1.497 368 W HN 0.769 nan 8.180 nan 0.000 0.367 369 G N 5.259 113.898 108.800 -0.268 0.000 2.582 369 G HA2 -0.235 3.674 3.960 -0.086 0.000 0.222 369 G HA3 -0.235 3.674 3.960 -0.086 0.000 0.222 369 G C -1.861 172.977 174.900 -0.103 0.000 1.311 369 G CA -0.325 44.599 45.100 -0.293 0.000 0.915 369 G HN 0.314 nan 8.290 nan 0.000 0.528 370 P HA 0.213 nan 4.420 nan 0.000 0.244 370 P C 0.433 177.734 177.300 0.001 0.000 1.191 370 P CA 0.841 63.922 63.100 -0.032 0.000 0.829 370 P CB 0.446 32.123 31.700 -0.040 0.000 1.008 371 E N 0.197 120.408 120.200 0.018 0.000 2.947 371 E HA 0.408 4.706 4.350 -0.086 0.000 0.229 371 E C 0.829 177.471 176.600 0.070 0.000 1.158 371 E CA -0.336 56.088 56.400 0.040 0.000 1.441 371 E CB 0.555 30.283 29.700 0.048 0.000 1.414 371 E HN 0.114 nan 8.360 nan 0.000 0.432 372 A N 1.303 124.168 122.820 0.076 0.000 2.016 372 A HA -0.095 4.173 4.320 -0.086 0.000 0.217 372 A C 1.166 178.791 177.584 0.069 0.000 1.162 372 A CA 0.641 52.746 52.037 0.114 0.000 0.662 372 A CB 0.076 19.147 19.000 0.118 0.000 0.812 372 A HN 0.299 nan 8.150 nan 0.000 0.450 373 E N 0.423 120.649 120.200 0.042 0.000 2.081 373 E HA 0.530 4.828 4.350 -0.086 0.000 0.276 373 E C -1.232 175.370 176.600 0.004 0.000 0.950 373 E CA -0.379 56.036 56.400 0.025 0.000 0.776 373 E CB 0.410 30.128 29.700 0.031 0.000 1.094 373 E HN 0.405 nan 8.360 nan 0.000 0.402 374 L N 5.630 126.840 121.223 -0.022 0.000 2.331 374 L HA 0.548 4.836 4.340 -0.086 0.000 0.275 374 L C -2.203 174.619 176.870 -0.080 0.000 1.022 374 L CA -2.581 52.222 54.840 -0.063 0.000 0.812 374 L CB 1.578 43.575 42.059 -0.104 0.000 1.257 374 L HN 0.466 nan 8.230 nan 0.000 0.435 375 P HA 0.070 nan 4.420 nan 0.000 0.276 375 P C 0.760 177.942 177.300 -0.195 0.000 1.230 375 P CA -0.310 62.735 63.100 -0.091 0.000 0.776 375 P CB 0.925 32.586 31.700 -0.064 0.000 0.888 376 L N 3.663 124.810 121.223 -0.126 0.000 2.043 376 L HA -0.234 4.055 4.340 -0.086 0.000 0.212 376 L C 2.199 178.702 176.870 -0.611 0.000 1.075 376 L CA 1.917 56.608 54.840 -0.249 0.000 0.752 376 L CB -0.632 41.374 42.059 -0.088 0.000 0.891 376 L HN 0.664 nan 8.230 nan 0.000 0.432 377 H N -1.571 117.214 119.070 -0.475 0.000 2.545 377 H HA -0.095 4.410 4.556 -0.086 0.000 0.282 377 H C 1.662 176.810 175.328 -0.300 0.000 1.020 377 H CA 1.413 57.134 56.048 -0.544 0.000 1.243 377 H CB -0.529 29.262 29.762 0.049 0.000 1.377 377 H HN 0.447 nan 8.280 nan 0.000 0.581 378 T N -1.372 112.733 114.554 -0.748 0.000 3.129 378 T HA 0.173 4.471 4.350 -0.086 0.000 0.251 378 T C 1.737 176.262 174.700 -0.293 0.000 1.117 378 T CA -0.116 61.699 62.100 -0.475 0.000 1.034 378 T CB -0.286 68.322 68.868 -0.434 0.000 0.968 378 T HN 0.327 nan 8.240 nan 0.000 0.526 379 L N -0.356 120.631 121.223 -0.394 0.000 2.640 379 L HA 0.451 4.739 4.340 -0.086 0.000 0.230 379 L C -0.226 176.565 176.870 -0.131 0.000 1.123 379 L CA -0.558 54.112 54.840 -0.284 0.000 0.900 379 L CB -0.071 41.819 42.059 -0.283 0.000 1.146 379 L HN 0.144 nan 8.230 nan 0.000 0.484 380 F N 0.406 120.377 119.950 0.036 0.000 2.543 380 F HA 0.151 4.626 4.527 -0.087 0.000 0.375 380 F C 0.751 176.604 175.800 0.088 0.000 1.075 380 F CA -0.812 57.205 58.000 0.029 0.000 1.225 380 F CB -0.464 38.661 39.000 0.210 0.000 1.099 380 F HN -0.057 nan 8.300 nan 0.000 0.561 381 F N 0.420 120.513 119.950 0.239 0.000 3.100 381 F HA -0.325 4.151 4.527 -0.085 0.000 0.283 381 F C 0.618 176.453 175.800 0.058 0.000 0.900 381 F CA 0.339 58.422 58.000 0.138 0.000 1.010 381 F CB -1.406 37.710 39.000 0.193 0.000 1.029 381 F HN 0.493 nan 8.300 nan 0.000 0.637 382 N N 0.696 119.440 118.700 0.072 0.000 2.485 382 N HA 0.261 4.949 4.740 -0.086 0.000 0.243 382 N C 0.921 176.354 175.510 -0.129 0.000 0.987 382 N CA 0.689 53.707 53.050 -0.052 0.000 0.940 382 N CB 1.062 39.426 38.487 -0.205 0.000 1.122 382 N HN 0.259 nan 8.380 nan 0.000 0.509 383 T N -0.159 114.336 114.554 -0.097 0.000 2.971 383 T HA 0.045 4.344 4.350 -0.086 0.000 0.252 383 T C 1.719 176.360 174.700 -0.098 0.000 1.022 383 T CA -0.442 61.560 62.100 -0.163 0.000 0.980 383 T CB -0.346 68.275 68.868 -0.410 0.000 1.044 383 T HN 0.629 nan 8.240 nan 0.000 0.501 384 W N 2.096 123.344 121.300 -0.087 0.000 2.465 384 W HA 0.133 4.742 4.660 -0.085 0.000 0.268 384 W C 1.342 177.849 176.519 -0.020 0.000 1.242 384 W CA -0.153 57.157 57.345 -0.060 0.000 1.248 384 W CB -0.670 28.754 29.460 -0.059 0.000 1.118 384 W HN 0.071 nan 8.180 nan 0.000 0.587 385 R N 1.047 121.152 120.500 -0.658 0.000 2.235 385 R HA 0.001 4.290 4.340 -0.086 0.000 0.213 385 R C 1.968 178.139 176.300 -0.214 0.000 1.059 385 R CA 0.911 56.636 56.100 -0.625 0.000 0.997 385 R CB -0.414 29.404 30.300 -0.804 0.000 0.884 385 R HN 0.417 nan 8.270 nan 0.000 0.462 386 I N -0.061 120.431 120.570 -0.129 0.000 2.385 386 I HA -0.159 3.960 4.170 -0.086 0.000 0.244 386 I C 1.937 178.054 176.117 -0.001 0.000 1.089 386 I CA 0.506 61.777 61.300 -0.047 0.000 1.410 386 I CB -0.112 37.888 38.000 -0.000 0.000 1.117 386 I HN -0.070 nan 8.210 nan 0.000 0.429 387 I N 1.043 121.599 120.570 -0.023 0.000 2.163 387 I HA -0.222 3.897 4.170 -0.086 0.000 0.240 387 I C 2.185 178.400 176.117 0.163 0.000 1.081 387 I CA 1.767 63.080 61.300 0.022 0.000 1.353 387 I CB -1.106 36.935 38.000 0.068 0.000 1.054 387 I HN 0.129 nan 8.210 nan 0.000 0.407 388 K N 0.051 120.577 120.400 0.210 0.000 2.400 388 K HA -0.028 4.240 4.320 -0.086 0.000 0.194 388 K C 0.306 177.074 176.600 0.280 0.000 1.033 388 K CA 0.400 56.840 56.287 0.256 0.000 1.021 388 K CB 0.023 32.718 32.500 0.324 0.000 0.808 388 K HN 0.050 nan 8.250 nan 0.000 0.505 389 D N -0.957 119.588 120.400 0.241 0.000 2.957 389 D HA 0.260 4.849 4.640 -0.086 0.000 0.352 389 D C 0.259 176.704 176.300 0.242 0.000 1.352 389 D CA 0.244 54.419 54.000 0.293 0.000 0.831 389 D CB 0.315 41.252 40.800 0.229 0.000 1.147 389 D HN 0.200 nan 8.370 nan 0.000 0.467 390 G N -0.365 108.578 108.800 0.238 0.000 2.211 390 G HA2 0.096 4.005 3.960 -0.086 0.000 0.201 390 G HA3 0.096 4.005 3.960 -0.086 0.000 0.201 390 G C 0.876 175.787 174.900 0.017 0.000 0.997 390 G CA 0.105 45.240 45.100 0.058 0.000 0.652 390 G HN 1.133 nan 8.290 nan 0.000 0.500 391 G N -0.424 108.439 108.800 0.105 0.000 2.725 391 G HA2 0.066 3.974 3.960 -0.086 0.000 0.220 391 G HA3 0.066 3.974 3.960 -0.086 0.000 0.220 391 G C 0.941 175.868 174.900 0.045 0.000 1.357 391 G CA 0.610 45.832 45.100 0.203 0.000 0.866 391 G HN 1.729 nan 8.290 nan 0.000 0.548 392 I N -3.009 117.606 120.570 0.075 0.000 2.852 392 I HA 0.228 4.347 4.170 -0.086 0.000 0.264 392 I C 1.767 177.824 176.117 -0.100 0.000 1.179 392 I CA 1.682 62.972 61.300 -0.016 0.000 1.480 392 I CB -0.231 37.778 38.000 0.015 0.000 1.111 392 I HN 0.387 nan 8.210 nan 0.000 0.441 393 D N 2.665 122.997 120.400 -0.113 0.000 2.157 393 D HA -0.160 4.428 4.640 -0.086 0.000 0.191 393 D C -0.480 175.677 176.300 -0.239 0.000 1.004 393 D CA 2.164 56.071 54.000 -0.155 0.000 0.854 393 D CB -1.500 39.215 40.800 -0.142 0.000 0.936 393 D HN 0.358 nan 8.370 nan 0.000 0.446 394 P HA -0.074 nan 4.420 nan 0.000 0.218 394 P C 1.366 178.476 177.300 -0.316 0.000 1.149 394 P CA 0.856 63.663 63.100 -0.488 0.000 0.817 394 P CB 0.067 31.183 31.700 -0.973 0.000 0.785 395 L N -1.629 119.448 121.223 -0.244 0.000 2.109 395 L HA -0.093 4.196 4.340 -0.086 0.000 0.207 395 L C 2.270 179.096 176.870 -0.074 0.000 1.086 395 L CA 0.981 55.736 54.840 -0.142 0.000 0.760 395 L CB -0.869 41.122 42.059 -0.113 0.000 0.910 395 L HN -0.147 nan 8.230 nan 0.000 0.437 396 V N -0.121 119.751 119.914 -0.069 0.000 2.427 396 V HA -0.232 3.836 4.120 -0.086 0.000 0.248 396 V C 2.566 178.675 176.094 0.026 0.000 1.051 396 V CA 1.572 63.872 62.300 0.001 0.000 1.048 396 V CB -0.623 31.199 31.823 -0.002 0.000 0.666 396 V HN 0.412 nan 8.190 nan 0.000 0.456 397 R N 0.333 120.790 120.500 -0.072 0.000 2.120 397 R HA -0.103 4.186 4.340 -0.086 0.000 0.234 397 R C 2.402 178.749 176.300 0.077 0.000 1.123 397 R CA 1.399 57.451 56.100 -0.079 0.000 0.975 397 R CB -0.711 29.236 30.300 -0.587 0.000 0.866 397 R HN 0.587 nan 8.270 nan 0.000 0.446 398 G N 0.778 109.582 108.800 0.007 0.000 2.484 398 G HA2 -0.162 3.746 3.960 -0.086 0.000 0.218 398 G HA3 -0.162 3.746 3.960 -0.086 0.000 0.218 398 G C 1.400 176.360 174.900 0.100 0.000 1.130 398 G CA 0.131 45.264 45.100 0.055 0.000 0.784 398 G HN 0.136 nan 8.290 nan 0.000 0.543 399 L N -0.242 121.041 121.223 0.099 0.000 2.156 399 L HA 0.123 4.412 4.340 -0.086 0.000 0.208 399 L C 2.684 179.633 176.870 0.131 0.000 1.095 399 L CA 0.417 55.319 54.840 0.103 0.000 0.770 399 L CB -0.130 41.984 42.059 0.091 0.000 0.914 399 L HN 0.209 nan 8.230 nan 0.000 0.439 400 L N -1.137 120.207 121.223 0.202 0.000 2.168 400 L HA 0.015 4.303 4.340 -0.086 0.000 0.203 400 L C 2.680 179.748 176.870 0.330 0.000 1.078 400 L CA 0.881 55.871 54.840 0.249 0.000 0.780 400 L CB -0.602 41.684 42.059 0.378 0.000 0.939 400 L HN 0.137 nan 8.230 nan 0.000 0.451 401 A N -0.733 122.316 122.820 0.382 0.000 2.021 401 A HA 0.031 4.299 4.320 -0.086 0.000 0.216 401 A C 1.222 178.930 177.584 0.206 0.000 1.163 401 A CA 0.708 52.936 52.037 0.318 0.000 0.676 401 A CB 0.031 19.216 19.000 0.308 0.000 0.818 401 A HN 0.071 nan 8.150 nan 0.000 0.453 402 K N 0.492 120.995 120.400 0.171 0.000 2.132 402 K HA 0.489 4.757 4.320 -0.086 0.000 0.241 402 K C -0.584 176.097 176.600 0.135 0.000 1.000 402 K CA -0.276 56.092 56.287 0.135 0.000 0.911 402 K CB 0.749 33.315 32.500 0.110 0.000 1.093 402 K HN 0.220 nan 8.250 nan 0.000 0.460 403 K N 0.313 120.788 120.400 0.125 0.000 2.166 403 K HA 0.350 4.619 4.320 -0.086 0.000 0.245 403 K C -0.001 176.690 176.600 0.150 0.000 0.967 403 K CA -0.606 55.761 56.287 0.134 0.000 0.863 403 K CB 1.564 34.133 32.500 0.115 0.000 1.107 403 K HN 0.334 nan 8.250 nan 0.000 0.436 404 S N 0.742 116.555 115.700 0.188 0.000 2.632 404 S HA 0.114 4.532 4.470 -0.086 0.000 0.267 404 S C -0.288 174.423 174.600 0.185 0.000 1.276 404 S CA -0.540 57.792 58.200 0.219 0.000 0.998 404 S CB 0.698 64.110 63.200 0.353 0.000 0.953 404 S HN 0.405 nan 8.310 nan 0.000 0.547 405 K N 1.251 121.760 120.400 0.182 0.000 2.185 405 K HA 0.354 4.622 4.320 -0.086 0.000 0.271 405 K C -0.865 175.835 176.600 0.167 0.000 1.013 405 K CA -0.543 55.839 56.287 0.159 0.000 0.943 405 K CB 0.492 33.091 32.500 0.165 0.000 0.998 405 K HN 0.391 nan 8.250 nan 0.000 0.468 406 L N 4.329 125.626 121.223 0.123 0.000 2.325 406 L HA 0.276 4.564 4.340 -0.086 0.000 0.279 406 L C -0.103 176.820 176.870 0.089 0.000 1.054 406 L CA -0.354 54.554 54.840 0.113 0.000 0.804 406 L CB 1.359 43.459 42.059 0.069 0.000 1.200 406 L HN 0.728 nan 8.230 nan 0.000 0.436 407 M N 4.725 124.390 119.600 0.108 0.000 2.239 407 M HA 0.143 4.572 4.480 -0.086 0.000 0.348 407 M C -0.902 175.411 176.300 0.022 0.000 1.239 407 M CA 0.636 55.984 55.300 0.080 0.000 1.114 407 M CB -0.012 32.648 32.600 0.101 0.000 1.641 407 M HN 0.688 nan 8.290 nan 0.000 0.453 408 N N 3.062 121.752 118.700 -0.017 0.000 2.336 408 N HA 0.233 4.921 4.740 -0.086 0.000 0.290 408 N C 0.006 175.484 175.510 -0.053 0.000 1.058 408 N CA -0.267 52.752 53.050 -0.050 0.000 0.865 408 N CB 1.591 40.014 38.487 -0.107 0.000 1.581 408 N HN 0.628 nan 8.380 nan 0.000 0.480 409 Q N 0.366 120.142 119.800 -0.040 0.000 2.226 409 Q HA -0.059 4.229 4.340 -0.086 0.000 0.204 409 Q C -0.151 175.831 176.000 -0.030 0.000 0.975 409 Q CA 1.185 56.967 55.803 -0.034 0.000 0.866 409 Q CB 0.324 29.045 28.738 -0.028 0.000 0.915 409 Q HN 0.529 nan 8.270 nan 0.000 0.440 410 D N -0.109 120.264 120.400 -0.045 0.000 2.349 410 D HA 0.077 4.665 4.640 -0.086 0.000 0.214 410 D C -0.180 176.076 176.300 -0.072 0.000 1.063 410 D CA 0.467 54.446 54.000 -0.034 0.000 0.847 410 D CB 0.505 41.288 40.800 -0.028 0.000 0.933 410 D HN 0.078 nan 8.370 nan 0.000 0.513 411 K N 0.557 120.855 120.400 -0.171 0.000 2.984 411 K HA 0.289 4.557 4.320 -0.086 0.000 0.211 411 K C 0.707 177.137 176.600 -0.283 0.000 1.174 411 K CA -0.032 55.952 56.287 -0.505 0.000 0.978 411 K CB 1.312 33.222 32.500 -0.983 0.000 1.212 411 K HN -0.167 nan 8.250 nan 0.000 0.589 412 M N -0.032 119.611 119.600 0.072 0.000 2.095 412 M HA 0.037 4.465 4.480 -0.086 0.000 0.257 412 M C 0.669 177.148 176.300 0.299 0.000 1.089 412 M CA 1.181 56.571 55.300 0.149 0.000 1.138 412 M CB 0.198 32.875 32.600 0.128 0.000 1.303 412 M HN 0.009 nan 8.290 nan 0.000 0.422 413 V N 0.776 120.939 119.914 0.415 0.000 2.444 413 V HA 0.178 4.247 4.120 -0.086 0.000 0.294 413 V C 0.117 176.407 176.094 0.326 0.000 1.022 413 V CA -0.804 61.725 62.300 0.380 0.000 0.850 413 V CB 1.398 33.422 31.823 0.335 0.000 0.992 413 V HN 0.362 nan 8.190 nan 0.000 0.426 414 T N 3.199 117.931 114.554 0.297 0.000 2.939 414 T HA -0.021 4.278 4.350 -0.086 0.000 0.319 414 T C 1.465 176.138 174.700 -0.045 0.000 1.082 414 T CA 0.645 62.765 62.100 0.033 0.000 1.133 414 T CB 0.697 69.655 68.868 0.151 0.000 1.019 414 T HN 0.805 nan 8.240 nan 0.000 0.548 415 S N 3.049 118.641 115.700 -0.180 0.000 2.442 415 S HA -0.074 4.344 4.470 -0.086 0.000 0.236 415 S C 1.910 176.524 174.600 0.024 0.000 1.007 415 S CA 0.588 58.734 58.200 -0.089 0.000 0.965 415 S CB -0.170 62.948 63.200 -0.138 0.000 0.773 415 S HN 0.714 nan 8.310 nan 0.000 0.504 416 E N 1.097 121.343 120.200 0.076 0.000 2.209 416 E HA -0.056 4.243 4.350 -0.086 0.000 0.196 416 E C 1.752 178.543 176.600 0.318 0.000 0.993 416 E CA 0.810 57.320 56.400 0.183 0.000 0.819 416 E CB -0.171 29.636 29.700 0.179 0.000 0.745 416 E HN 0.499 nan 8.360 nan 0.000 0.477 417 L N -0.790 120.578 121.223 0.241 0.000 2.388 417 L HA 0.154 4.443 4.340 -0.086 0.000 0.209 417 L C 2.508 179.458 176.870 0.134 0.000 1.061 417 L CA 0.090 55.060 54.840 0.216 0.000 0.834 417 L CB 0.000 42.145 42.059 0.142 0.000 1.029 417 L HN -0.077 nan 8.230 nan 0.000 0.473 418 R N -0.003 120.562 120.500 0.108 0.000 2.236 418 R HA -0.011 4.278 4.340 -0.086 0.000 0.208 418 R C 1.113 177.455 176.300 0.071 0.000 1.036 418 R CA 0.876 57.029 56.100 0.088 0.000 1.001 418 R CB 0.291 30.636 30.300 0.074 0.000 0.896 418 R HN 0.350 nan 8.270 nan 0.000 0.464 419 N N -0.824 117.915 118.700 0.065 0.000 2.166 419 N HA 0.053 4.742 4.740 -0.086 0.000 0.222 419 N C -0.273 175.278 175.510 0.069 0.000 1.282 419 N CA 0.291 53.361 53.050 0.034 0.000 0.890 419 N CB 0.965 39.437 38.487 -0.024 0.000 1.114 419 N HN 0.026 nan 8.380 nan 0.000 0.494 420 K N 0.839 121.323 120.400 0.141 0.000 2.758 420 K HA 0.269 4.538 4.320 -0.086 0.000 0.208 420 K C -0.481 176.409 176.600 0.482 0.000 1.091 420 K CA -0.310 56.118 56.287 0.235 0.000 1.059 420 K CB 1.097 33.620 32.500 0.038 0.000 0.801 420 K HN -0.086 nan 8.250 nan 0.000 0.470 421 L N 1.293 122.739 121.223 0.370 0.000 2.380 421 L HA 0.304 4.592 4.340 -0.086 0.000 0.273 421 L C -0.649 176.420 176.870 0.332 0.000 1.138 421 L CA -0.167 54.820 54.840 0.246 0.000 0.832 421 L CB 0.231 42.313 42.059 0.039 0.000 1.124 421 L HN 0.073 nan 8.230 nan 0.000 0.454 422 F N 4.756 124.737 119.950 0.052 0.000 2.415 422 F HA 0.426 4.901 4.527 -0.087 0.000 0.348 422 F C -0.213 175.593 175.800 0.011 0.000 1.119 422 F CA -0.313 57.712 58.000 0.041 0.000 1.069 422 F CB 0.782 39.728 39.000 -0.091 0.000 1.124 422 F HN 0.452 nan 8.300 nan 0.000 0.472 423 Q N 8.305 127.750 119.800 -0.591 0.000 2.290 423 Q HA 0.242 4.530 4.340 -0.086 0.000 0.259 423 Q C -1.771 173.755 176.000 -0.790 0.000 0.941 423 Q CA -1.927 53.526 55.803 -0.582 0.000 0.912 423 Q CB 1.838 30.121 28.738 -0.758 0.000 1.244 423 Q HN 0.447 nan 8.270 nan 0.000 0.441 424 P HA -0.202 nan 4.420 nan 0.000 0.217 424 P C 0.948 177.888 177.300 -0.601 0.000 1.148 424 P CA 1.529 64.202 63.100 -0.713 0.000 0.834 424 P CB 0.342 31.651 31.700 -0.652 0.000 0.783 425 T N -0.833 113.371 114.554 -0.583 0.000 2.777 425 T HA -0.060 4.239 4.350 -0.086 0.000 0.266 425 T C 1.140 175.356 174.700 -0.806 0.000 1.040 425 T CA 1.017 62.697 62.100 -0.700 0.000 1.141 425 T CB -0.500 67.833 68.868 -0.892 0.000 0.868 425 T HN 0.293 nan 8.240 nan 0.000 0.444 426 H N 0.473 119.328 119.070 -0.358 0.000 2.497 426 H HA 0.378 4.882 4.556 -0.086 0.000 0.348 426 H C 0.870 175.913 175.328 -0.475 0.000 1.335 426 H CA -0.243 55.646 56.048 -0.265 0.000 1.395 426 H CB 0.955 30.735 29.762 0.030 0.000 1.658 426 H HN 0.119 nan 8.280 nan 0.000 0.613 427 K N 0.284 120.634 120.400 -0.082 0.000 2.367 427 K HA 0.203 4.472 4.320 -0.086 0.000 0.195 427 K C 0.728 177.601 176.600 0.455 0.000 1.060 427 K CA 0.187 56.488 56.287 0.023 0.000 1.022 427 K CB 0.543 33.183 32.500 0.233 0.000 0.894 427 K HN 0.413 nan 8.250 nan 0.000 0.540 428 I N -1.818 118.936 120.570 0.307 0.000 2.676 428 I HA 0.291 4.410 4.170 -0.086 0.000 0.309 428 I C -0.325 176.084 176.117 0.487 0.000 0.990 428 I CA -0.891 60.656 61.300 0.411 0.000 1.168 428 I CB 1.023 39.136 38.000 0.189 0.000 1.343 428 I HN -0.094 nan 8.210 nan 0.000 0.482 429 H N 2.744 122.096 119.070 0.470 0.000 2.557 429 H HA 0.428 4.932 4.556 -0.086 0.000 0.236 429 H C 0.744 176.215 175.328 0.238 0.000 1.676 429 H CA -0.071 56.267 56.048 0.484 0.000 1.197 429 H CB 0.445 30.471 29.762 0.439 0.000 1.604 429 H HN 0.873 nan 8.280 nan 0.000 0.509 430 G N -0.040 108.868 108.800 0.180 0.000 3.969 430 G HA2 0.111 4.020 3.960 -0.086 0.000 0.291 430 G HA3 0.111 4.020 3.960 -0.086 0.000 0.291 430 G C -0.275 174.541 174.900 -0.140 0.000 1.016 430 G CA -0.200 44.894 45.100 -0.011 0.000 0.819 430 G HN 0.164 nan 8.290 nan 0.000 0.493 431 F N 0.438 120.435 119.950 0.077 0.000 2.368 431 F HA 0.497 4.973 4.527 -0.085 0.000 0.315 431 F C 0.116 175.943 175.800 0.045 0.000 1.145 431 F CA -0.661 57.364 58.000 0.041 0.000 1.095 431 F CB 1.501 40.492 39.000 -0.015 0.000 1.286 431 F HN -0.080 nan 8.300 nan 0.000 0.530 432 D N 1.754 122.316 120.400 0.270 0.000 2.462 432 D HA 0.149 4.738 4.640 -0.086 0.000 0.245 432 D C 0.434 176.796 176.300 0.103 0.000 1.122 432 D CA -0.390 53.701 54.000 0.152 0.000 0.864 432 D CB 1.302 42.179 40.800 0.129 0.000 1.098 432 D HN 0.361 nan 8.370 nan 0.000 0.541 433 L N 4.646 125.893 121.223 0.042 0.000 2.083 433 L HA 0.032 4.320 4.340 -0.086 0.000 0.209 433 L C 1.982 178.801 176.870 -0.085 0.000 1.083 433 L CA 2.277 57.085 54.840 -0.053 0.000 0.752 433 L CB -0.682 41.281 42.059 -0.160 0.000 0.899 433 L HN 0.506 nan 8.230 nan 0.000 0.433 434 A N -0.558 122.257 122.820 -0.009 0.000 1.877 434 A HA -0.096 4.173 4.320 -0.086 0.000 0.216 434 A C 2.453 179.987 177.584 -0.084 0.000 1.186 434 A CA 1.793 53.812 52.037 -0.029 0.000 0.620 434 A CB -1.128 18.032 19.000 0.266 0.000 0.822 434 A HN 0.540 nan 8.150 nan 0.000 0.443 435 A N -0.115 122.710 122.820 0.008 0.000 1.933 435 A HA -0.037 4.231 4.320 -0.086 0.000 0.218 435 A C 1.991 179.528 177.584 -0.078 0.000 1.175 435 A CA 1.541 53.572 52.037 -0.010 0.000 0.628 435 A CB -0.476 18.541 19.000 0.029 0.000 0.814 435 A HN 0.405 nan 8.150 nan 0.000 0.444 436 I N 0.797 121.349 120.570 -0.029 0.000 2.163 436 I HA -0.266 3.853 4.170 -0.086 0.000 0.243 436 I C 2.055 178.175 176.117 0.005 0.000 1.085 436 I CA 1.589 62.925 61.300 0.059 0.000 1.347 436 I CB -1.979 36.083 38.000 0.103 0.000 1.044 436 I HN 0.454 nan 8.210 nan 0.000 0.408 437 N N 0.601 119.183 118.700 -0.197 0.000 2.104 437 N HA -0.175 4.513 4.740 -0.086 0.000 0.190 437 N C 1.996 177.372 175.510 -0.224 0.000 1.024 437 N CA 0.962 53.796 53.050 -0.360 0.000 0.853 437 N CB -0.071 37.687 38.487 -1.216 0.000 1.008 437 N HN 0.281 nan 8.380 nan 0.000 0.424 438 L N 0.410 121.522 121.223 -0.186 0.000 2.072 438 L HA -0.152 4.137 4.340 -0.086 0.000 0.205 438 L C 2.591 179.419 176.870 -0.071 0.000 1.079 438 L CA 0.949 55.772 54.840 -0.028 0.000 0.752 438 L CB -0.359 41.750 42.059 0.083 0.000 0.906 438 L HN 0.175 nan 8.230 nan 0.000 0.436 439 Q N 0.320 119.997 119.800 -0.205 0.000 2.124 439 Q HA -0.240 4.049 4.340 -0.086 0.000 0.202 439 Q C 2.203 178.096 176.000 -0.178 0.000 0.977 439 Q CA 1.543 57.087 55.803 -0.432 0.000 0.850 439 Q CB -0.037 28.061 28.738 -1.066 0.000 0.901 439 Q HN 0.116 nan 8.270 nan 0.000 0.429 440 R N -0.715 119.830 120.500 0.075 0.000 2.075 440 R HA -0.069 4.219 4.340 -0.086 0.000 0.232 440 R C 2.276 178.748 176.300 0.287 0.000 1.126 440 R CA 1.528 57.912 56.100 0.474 0.000 0.963 440 R CB -1.236 29.391 30.300 0.544 0.000 0.858 440 R HN 0.462 nan 8.270 nan 0.000 0.435 441 C N 0.465 119.700 119.300 -0.109 0.000 2.376 441 C HA -0.140 4.268 4.460 -0.086 0.000 0.275 441 C C 2.533 177.439 174.990 -0.140 0.000 1.200 441 C CA 1.521 60.178 59.018 -0.602 0.000 1.756 441 C CB -0.770 26.738 27.740 -0.387 0.000 2.050 441 C HN 0.541 nan 8.230 nan 0.000 0.460 442 R N 0.043 120.589 120.500 0.076 0.000 2.115 442 R HA -0.112 4.176 4.340 -0.086 0.000 0.230 442 R C 1.875 178.371 176.300 0.326 0.000 1.111 442 R CA 1.699 57.937 56.100 0.230 0.000 0.976 442 R CB -0.507 29.985 30.300 0.321 0.000 0.870 442 R HN 0.608 nan 8.270 nan 0.000 0.445 443 D N 0.333 120.994 120.400 0.434 0.000 2.144 443 D HA -0.167 4.422 4.640 -0.086 0.000 0.199 443 D C 1.356 177.928 176.300 0.453 0.000 0.984 443 D CA 1.266 55.573 54.000 0.512 0.000 0.834 443 D CB -0.038 41.183 40.800 0.703 0.000 0.955 443 D HN 0.372 nan 8.370 nan 0.000 0.465 444 H N -1.074 118.167 119.070 0.284 0.000 2.547 444 H HA 0.206 4.711 4.556 -0.086 0.000 0.266 444 H C 0.979 176.316 175.328 0.015 0.000 0.988 444 H CA 0.358 56.557 56.048 0.251 0.000 1.147 444 H CB 0.190 30.197 29.762 0.408 0.000 1.365 444 H HN 0.272 nan 8.280 nan 0.000 0.589 445 G N 1.829 110.581 108.800 -0.080 0.000 2.295 445 G HA2 -0.272 3.637 3.960 -0.086 0.000 0.287 445 G HA3 -0.272 3.637 3.960 -0.086 0.000 0.287 445 G C 0.205 174.993 174.900 -0.188 0.000 1.055 445 G CA -0.115 44.657 45.100 -0.546 0.000 0.922 445 G HN 0.127 nan 8.290 nan 0.000 0.503 446 M N -0.071 119.519 119.600 -0.015 0.000 2.228 446 M HA 0.246 4.675 4.480 -0.086 0.000 0.351 446 M C -1.692 174.684 176.300 0.128 0.000 1.233 446 M CA -2.163 53.190 55.300 0.090 0.000 1.129 446 M CB 0.145 32.738 32.600 -0.012 0.000 1.604 446 M HN -0.020 nan 8.290 nan 0.000 0.457 447 P HA 0.140 nan 4.420 nan 0.000 0.272 447 P C 0.282 177.644 177.300 0.104 0.000 1.223 447 P CA -0.100 63.016 63.100 0.027 0.000 0.784 447 P CB 0.474 32.023 31.700 -0.251 0.000 0.923 448 G N 0.332 109.129 108.800 -0.006 0.000 2.683 448 G HA2 -0.105 3.804 3.960 -0.086 0.000 0.260 448 G HA3 -0.105 3.804 3.960 -0.086 0.000 0.260 448 G C 0.418 175.418 174.900 0.166 0.000 1.238 448 G CA -0.094 45.034 45.100 0.046 0.000 0.934 448 G HN 0.474 nan 8.290 nan 0.000 0.534 449 Y N 0.394 120.713 120.300 0.032 0.000 2.081 449 Y HA -0.248 4.250 4.550 -0.086 0.000 0.280 449 Y C 2.660 178.615 175.900 0.091 0.000 1.163 449 Y CA 2.612 60.758 58.100 0.076 0.000 1.135 449 Y CB -0.101 38.336 38.460 -0.039 0.000 0.970 449 Y HN 0.434 nan 8.280 nan 0.000 0.498 450 N N -0.376 118.322 118.700 -0.002 0.000 2.309 450 N HA -0.132 4.557 4.740 -0.086 0.000 0.182 450 N C 1.923 177.354 175.510 -0.131 0.000 1.018 450 N CA 1.291 54.275 53.050 -0.111 0.000 0.876 450 N CB -0.308 38.175 38.487 -0.007 0.000 0.972 450 N HN 0.346 nan 8.380 nan 0.000 0.434 451 S N -0.340 115.255 115.700 -0.174 0.000 2.382 451 S HA -0.088 4.330 4.470 -0.086 0.000 0.228 451 S C 1.547 175.925 174.600 -0.371 0.000 1.027 451 S CA 0.754 58.765 58.200 -0.315 0.000 0.991 451 S CB -0.269 62.635 63.200 -0.493 0.000 0.823 451 S HN 0.511 nan 8.310 nan 0.000 0.469 452 W N 1.668 122.940 121.300 -0.046 0.000 2.518 452 W HA 0.126 4.735 4.660 -0.085 0.000 0.273 452 W C 2.456 178.973 176.519 -0.003 0.000 1.247 452 W CA -0.238 57.108 57.345 0.001 0.000 1.288 452 W CB 0.010 29.449 29.460 -0.035 0.000 1.107 452 W HN 0.069 nan 8.180 nan 0.000 0.586 453 R N -0.032 120.463 120.500 -0.009 0.000 2.073 453 R HA -0.022 4.267 4.340 -0.086 0.000 0.229 453 R C 2.344 178.658 176.300 0.024 0.000 1.120 453 R CA 1.449 57.509 56.100 -0.066 0.000 0.967 453 R CB -1.438 28.720 30.300 -0.236 0.000 0.862 453 R HN 0.325 nan 8.270 nan 0.000 0.436 454 G N 0.624 109.429 108.800 0.009 0.000 2.433 454 G HA2 -0.299 3.609 3.960 -0.086 0.000 0.216 454 G HA3 -0.299 3.609 3.960 -0.086 0.000 0.216 454 G C 1.352 176.302 174.900 0.084 0.000 1.186 454 G CA 0.426 45.540 45.100 0.023 0.000 0.779 454 G HN 0.271 nan 8.290 nan 0.000 0.543 455 F N 1.227 121.156 119.950 -0.034 0.000 2.147 455 F HA -0.174 4.301 4.527 -0.087 0.000 0.301 455 F C 2.169 178.020 175.800 0.084 0.000 1.084 455 F CA 1.250 59.263 58.000 0.021 0.000 1.268 455 F CB -0.256 38.794 39.000 0.084 0.000 1.009 455 F HN 0.169 nan 8.300 nan 0.000 0.486 456 c N 0.722 119.415 118.600 0.155 0.000 2.673 456 c HA 0.419 4.937 4.570 -0.086 0.000 0.274 456 c C 1.630 175.773 174.090 0.088 0.000 1.276 456 c CA 0.492 56.872 56.329 0.084 0.000 1.701 456 c CB -1.410 41.194 42.510 0.158 0.000 1.836 456 c HN 0.865 nan 8.230 nan 0.000 0.596 457 G N 1.281 110.103 108.800 0.036 0.000 2.246 457 G HA2 -0.239 3.669 3.960 -0.086 0.000 0.273 457 G HA3 -0.239 3.669 3.960 -0.086 0.000 0.273 457 G C -0.296 174.628 174.900 0.040 0.000 1.055 457 G CA 0.083 45.199 45.100 0.026 0.000 0.851 457 G HN 0.549 nan 8.290 nan 0.000 0.500 458 L N 0.539 121.786 121.223 0.040 0.000 2.342 458 L HA 0.645 4.934 4.340 -0.086 0.000 0.271 458 L C 1.275 178.151 176.870 0.011 0.000 1.008 458 L CA -0.662 54.198 54.840 0.032 0.000 0.818 458 L CB 1.903 43.985 42.059 0.038 0.000 1.296 458 L HN 0.398 nan 8.230 nan 0.000 0.427 459 S N 1.334 117.044 115.700 0.016 0.000 2.550 459 S HA 0.020 4.439 4.470 -0.086 0.000 0.285 459 S C -0.340 174.265 174.600 0.008 0.000 1.326 459 S CA -0.307 57.902 58.200 0.015 0.000 1.037 459 S CB 0.224 63.439 63.200 0.025 0.000 0.838 459 S HN 0.627 nan 8.310 nan 0.000 0.519 460 Q N 2.093 121.900 119.800 0.012 0.000 2.454 460 Q HA 0.380 4.668 4.340 -0.086 0.000 0.255 460 Q C -2.507 173.520 176.000 0.044 0.000 1.034 460 Q CA -1.835 53.978 55.803 0.016 0.000 0.736 460 Q CB 1.525 30.262 28.738 -0.002 0.000 1.210 460 Q HN 0.603 nan 8.270 nan 0.000 0.500 461 P HA 0.058 nan 4.420 nan 0.000 0.271 461 P C -0.293 177.045 177.300 0.064 0.000 1.216 461 P CA -0.228 62.914 63.100 0.070 0.000 0.771 461 P CB 1.396 33.149 31.700 0.089 0.000 0.864 462 K N 0.659 121.086 120.400 0.045 0.000 2.391 462 K HA 0.129 4.398 4.320 -0.086 0.000 0.197 462 K C 1.052 177.671 176.600 0.031 0.000 1.087 462 K CA 0.619 56.931 56.287 0.040 0.000 1.012 462 K CB 0.458 32.981 32.500 0.037 0.000 0.925 462 K HN 0.631 nan 8.250 nan 0.000 0.547 463 T N -2.518 112.052 114.554 0.026 0.000 2.926 463 T HA 0.315 4.614 4.350 -0.086 0.000 0.289 463 T C 1.166 175.872 174.700 0.010 0.000 1.054 463 T CA -0.874 61.236 62.100 0.017 0.000 1.015 463 T CB 1.429 70.307 68.868 0.018 0.000 1.167 463 T HN -0.144 nan 8.240 nan 0.000 0.526 464 L N 0.395 121.619 121.223 0.002 0.000 1.989 464 L HA -0.061 4.227 4.340 -0.086 0.000 0.211 464 L C 2.579 179.450 176.870 0.003 0.000 1.071 464 L CA 2.191 57.029 54.840 -0.003 0.000 0.749 464 L CB -0.637 41.418 42.059 -0.006 0.000 0.890 464 L HN 0.863 nan 8.230 nan 0.000 0.431 465 K N 0.071 120.475 120.400 0.007 0.000 2.152 465 K HA -0.133 4.135 4.320 -0.086 0.000 0.206 465 K C 1.826 178.434 176.600 0.013 0.000 1.048 465 K CA 1.584 57.877 56.287 0.009 0.000 0.933 465 K CB -0.627 31.879 32.500 0.010 0.000 0.721 465 K HN 0.433 nan 8.250 nan 0.000 0.447 466 G N 0.330 109.141 108.800 0.018 0.000 2.403 466 G HA2 -0.184 3.724 3.960 -0.086 0.000 0.216 466 G HA3 -0.184 3.724 3.960 -0.086 0.000 0.216 466 G C 1.350 176.269 174.900 0.032 0.000 1.154 466 G CA 0.702 45.818 45.100 0.026 0.000 0.784 466 G HN 0.328 nan 8.290 nan 0.000 0.538 467 L N 0.406 121.644 121.223 0.025 0.000 2.201 467 L HA 0.057 4.346 4.340 -0.086 0.000 0.212 467 L C 2.787 179.661 176.870 0.007 0.000 1.105 467 L CA 1.569 56.420 54.840 0.018 0.000 0.775 467 L CB -0.379 41.675 42.059 -0.008 0.000 0.913 467 L HN 0.301 nan 8.230 nan 0.000 0.440 468 Q N -1.440 118.364 119.800 0.005 0.000 2.079 468 Q HA -0.151 4.137 4.340 -0.086 0.000 0.200 468 Q C 1.980 177.985 176.000 0.009 0.000 0.974 468 Q CA 2.000 57.805 55.803 0.002 0.000 0.840 468 Q CB -0.330 28.410 28.738 0.002 0.000 0.898 468 Q HN 0.479 nan 8.270 nan 0.000 0.430 469 T N 0.741 115.304 114.554 0.016 0.000 2.746 469 T HA -0.113 4.186 4.350 -0.086 0.000 0.267 469 T C 2.045 176.761 174.700 0.027 0.000 1.039 469 T CA 1.239 63.350 62.100 0.019 0.000 1.142 469 T CB -0.177 68.704 68.868 0.021 0.000 0.866 469 T HN 0.038 nan 8.240 nan 0.000 0.444 470 V N 1.017 120.955 119.914 0.039 0.000 2.358 470 V HA -0.034 4.034 4.120 -0.086 0.000 0.246 470 V C 2.152 178.275 176.094 0.047 0.000 1.047 470 V CA 1.182 63.516 62.300 0.057 0.000 1.035 470 V CB -0.398 31.484 31.823 0.098 0.000 0.658 470 V HN 0.324 nan 8.190 nan 0.000 0.452 471 L N -0.514 120.725 121.223 0.027 0.000 2.554 471 L HA 0.174 4.463 4.340 -0.086 0.000 0.226 471 L C 1.266 178.138 176.870 0.003 0.000 1.137 471 L CA 0.696 55.540 54.840 0.006 0.000 0.863 471 L CB -1.238 40.808 42.059 -0.023 0.000 0.985 471 L HN 0.358 nan 8.230 nan 0.000 0.451 472 K N 0.889 121.293 120.400 0.008 0.000 3.071 472 K HA -0.243 4.025 4.320 -0.086 0.000 0.262 472 K C 0.058 176.658 176.600 -0.001 0.000 0.977 472 K CA 0.552 56.842 56.287 0.005 0.000 0.721 472 K CB -1.307 31.197 32.500 0.006 0.000 1.293 472 K HN 0.329 nan 8.250 nan 0.000 0.475 473 N N 0.163 118.860 118.700 -0.004 0.000 2.542 473 N HA 0.138 4.827 4.740 -0.086 0.000 0.288 473 N C 0.046 175.552 175.510 -0.007 0.000 1.115 473 N CA -0.538 52.508 53.050 -0.007 0.000 0.924 473 N CB 1.320 39.800 38.487 -0.012 0.000 1.526 473 N HN -0.033 nan 8.380 nan 0.000 0.515 474 K N 2.306 122.703 120.400 -0.004 0.000 2.062 474 K HA 0.147 4.415 4.320 -0.086 0.000 0.205 474 K C 1.630 178.227 176.600 -0.005 0.000 1.051 474 K CA 1.004 57.289 56.287 -0.004 0.000 0.941 474 K CB 0.280 32.779 32.500 -0.001 0.000 0.719 474 K HN 0.535 nan 8.250 nan 0.000 0.440 475 I N 0.910 121.478 120.570 -0.004 0.000 2.202 475 I HA -0.273 3.845 4.170 -0.086 0.000 0.242 475 I C 2.303 178.417 176.117 -0.004 0.000 1.091 475 I CA 0.657 61.956 61.300 -0.003 0.000 1.368 475 I CB -0.196 37.804 38.000 0.000 0.000 1.058 475 I HN 0.126 nan 8.210 nan 0.000 0.410 476 L N 1.366 122.583 121.223 -0.008 0.000 2.017 476 L HA -0.153 4.135 4.340 -0.086 0.000 0.208 476 L C 2.571 179.430 176.870 -0.018 0.000 1.073 476 L CA 2.155 56.987 54.840 -0.013 0.000 0.745 476 L CB -0.879 41.167 42.059 -0.023 0.000 0.894 476 L HN 0.194 nan 8.230 nan 0.000 0.432 477 A N -0.608 122.199 122.820 -0.023 0.000 1.908 477 A HA -0.303 3.965 4.320 -0.086 0.000 0.218 477 A C 2.458 180.032 177.584 -0.017 0.000 1.181 477 A CA 2.151 54.172 52.037 -0.027 0.000 0.627 477 A CB -0.658 18.329 19.000 -0.022 0.000 0.818 477 A HN 0.530 nan 8.150 nan 0.000 0.445 478 K N -0.155 120.238 120.400 -0.011 0.000 2.002 478 K HA -0.177 4.092 4.320 -0.086 0.000 0.209 478 K C 2.080 178.675 176.600 -0.007 0.000 1.048 478 K CA 1.854 58.135 56.287 -0.009 0.000 0.930 478 K CB -0.173 32.323 32.500 -0.007 0.000 0.714 478 K HN 0.483 nan 8.250 nan 0.000 0.438 479 K N 0.210 120.609 120.400 -0.002 0.000 2.032 479 K HA -0.164 4.104 4.320 -0.086 0.000 0.209 479 K C 2.058 178.667 176.600 0.015 0.000 1.048 479 K CA 1.165 57.453 56.287 0.002 0.000 0.927 479 K CB -0.183 32.322 32.500 0.008 0.000 0.712 479 K HN 0.039 nan 8.250 nan 0.000 0.441 480 L N 0.904 122.148 121.223 0.035 0.000 2.012 480 L HA -0.164 4.124 4.340 -0.086 0.000 0.210 480 L C 2.297 179.234 176.870 0.112 0.000 1.073 480 L CA 1.707 56.612 54.840 0.109 0.000 0.748 480 L CB -0.601 41.477 42.059 0.032 0.000 0.891 480 L HN 0.262 nan 8.230 nan 0.000 0.431 481 M N -0.956 118.659 119.600 0.025 0.000 2.117 481 M HA -0.179 4.249 4.480 -0.086 0.000 0.262 481 M C 1.875 178.150 176.300 -0.043 0.000 1.065 481 M CA 1.356 56.649 55.300 -0.011 0.000 1.114 481 M CB -1.226 31.355 32.600 -0.032 0.000 1.361 481 M HN 0.217 nan 8.290 nan 0.000 0.408 482 D N 0.232 120.609 120.400 -0.038 0.000 2.144 482 D HA -0.095 4.493 4.640 -0.086 0.000 0.199 482 D C 2.236 178.482 176.300 -0.089 0.000 0.984 482 D CA 1.093 55.058 54.000 -0.057 0.000 0.834 482 D CB -0.151 40.626 40.800 -0.039 0.000 0.955 482 D HN 0.339 nan 8.370 nan 0.000 0.465 483 L N -1.111 120.047 121.223 -0.108 0.000 2.162 483 L HA -0.071 4.218 4.340 -0.086 0.000 0.205 483 L C 1.806 178.470 176.870 -0.343 0.000 1.086 483 L CA 0.708 55.402 54.840 -0.243 0.000 0.778 483 L CB -0.069 41.783 42.059 -0.343 0.000 0.928 483 L HN 0.025 nan 8.230 nan 0.000 0.446 484 Y N -0.918 119.324 120.300 -0.097 0.000 2.481 484 Y HA 0.061 4.559 4.550 -0.086 0.000 0.258 484 Y C 1.292 177.041 175.900 -0.252 0.000 1.103 484 Y CA -0.405 57.624 58.100 -0.118 0.000 1.287 484 Y CB 0.423 38.829 38.460 -0.090 0.000 1.108 484 Y HN -0.052 nan 8.280 nan 0.000 0.529 485 K N -0.493 119.790 120.400 -0.194 0.000 3.495 485 K HA -0.248 4.020 4.320 -0.086 0.000 0.288 485 K C 0.426 176.768 176.600 -0.430 0.000 0.908 485 K CA 1.684 57.657 56.287 -0.523 0.000 1.231 485 K CB -1.803 29.933 32.500 -1.273 0.000 1.399 485 K HN 0.389 nan 8.250 nan 0.000 0.465 486 T N -0.758 113.674 114.554 -0.204 0.000 3.097 486 T HA 0.450 4.748 4.350 -0.086 0.000 0.332 486 T C -2.598 172.088 174.700 -0.022 0.000 1.269 486 T CA -1.192 60.862 62.100 -0.075 0.000 1.076 486 T CB 2.298 71.177 68.868 0.018 0.000 1.209 486 T HN -0.252 nan 8.240 nan 0.000 0.474 487 P HA -0.034 nan 4.420 nan 0.000 0.218 487 P C 0.898 178.214 177.300 0.026 0.000 1.148 487 P CA 0.882 63.980 63.100 -0.003 0.000 0.822 487 P CB 0.146 31.887 31.700 0.069 0.000 0.784 488 D N -1.096 119.326 120.400 0.037 0.000 2.228 488 D HA -0.142 4.446 4.640 -0.086 0.000 0.203 488 D C 1.301 177.590 176.300 -0.018 0.000 0.988 488 D CA 1.078 55.093 54.000 0.026 0.000 0.864 488 D CB -0.650 40.169 40.800 0.031 0.000 0.928 488 D HN 0.182 nan 8.370 nan 0.000 0.469 489 N N -0.214 118.464 118.700 -0.036 0.000 2.373 489 N HA 0.098 4.787 4.740 -0.086 0.000 0.181 489 N C 0.287 175.637 175.510 -0.267 0.000 1.082 489 N CA -0.073 52.940 53.050 -0.061 0.000 0.885 489 N CB 0.370 38.920 38.487 0.106 0.000 0.977 489 N HN 0.243 nan 8.380 nan 0.000 0.462 490 I N 1.955 122.228 120.570 -0.495 0.000 2.668 490 I HA -0.077 4.042 4.170 -0.086 0.000 0.285 490 I C 0.137 176.019 176.117 -0.392 0.000 1.168 490 I CA 0.226 60.968 61.300 -0.929 0.000 1.424 490 I CB 0.209 37.790 38.000 -0.698 0.000 1.377 490 I HN -0.073 nan 8.210 nan 0.000 0.560 491 D N 6.212 126.416 120.400 -0.327 0.000 2.458 491 D HA -0.044 4.544 4.640 -0.086 0.000 0.243 491 D C 1.176 177.502 176.300 0.042 0.000 1.146 491 D CA -0.034 53.953 54.000 -0.022 0.000 0.877 491 D CB 1.629 42.495 40.800 0.110 0.000 1.176 491 D HN 0.482 nan 8.370 nan 0.000 0.461 492 I N 3.135 123.772 120.570 0.112 0.000 2.185 492 I HA -0.257 3.861 4.170 -0.086 0.000 0.246 492 I C 1.885 178.080 176.117 0.131 0.000 1.088 492 I CA 1.459 62.853 61.300 0.157 0.000 1.347 492 I CB -0.204 37.828 38.000 0.052 0.000 1.041 492 I HN 0.635 nan 8.210 nan 0.000 0.415 493 W N 0.850 122.135 121.300 -0.026 0.000 2.317 493 W HA -0.250 4.358 4.660 -0.087 0.000 0.318 493 W C 2.432 178.982 176.519 0.052 0.000 1.227 493 W CA 2.385 59.748 57.345 0.030 0.000 1.269 493 W CB -0.437 29.052 29.460 0.048 0.000 1.155 493 W HN 0.206 nan 8.180 nan 0.000 0.484 494 I N 0.234 120.739 120.570 -0.109 0.000 2.584 494 I HA -0.033 4.085 4.170 -0.086 0.000 0.255 494 I C 2.216 178.163 176.117 -0.283 0.000 1.145 494 I CA 1.581 62.656 61.300 -0.375 0.000 1.462 494 I CB -1.092 36.869 38.000 -0.066 0.000 1.102 494 I HN 0.154 nan 8.210 nan 0.000 0.433 495 G N 0.417 109.094 108.800 -0.204 0.000 2.421 495 G HA2 -0.235 3.674 3.960 -0.086 0.000 0.216 495 G HA3 -0.235 3.674 3.960 -0.086 0.000 0.216 495 G C 1.598 176.458 174.900 -0.067 0.000 1.171 495 G CA 0.756 45.649 45.100 -0.345 0.000 0.775 495 G HN 0.493 nan 8.290 nan 0.000 0.543 496 G N 0.673 109.520 108.800 0.078 0.000 2.418 496 G HA2 -0.216 3.693 3.960 -0.086 0.000 0.217 496 G HA3 -0.216 3.693 3.960 -0.086 0.000 0.217 496 G C 1.670 176.545 174.900 -0.041 0.000 1.158 496 G CA 1.071 46.221 45.100 0.085 0.000 0.771 496 G HN 0.524 nan 8.290 nan 0.000 0.545 497 N N 0.453 119.040 118.700 -0.189 0.000 2.457 497 N HA 0.181 4.869 4.740 -0.086 0.000 0.180 497 N C 2.100 177.517 175.510 -0.155 0.000 1.050 497 N CA 0.587 53.516 53.050 -0.202 0.000 0.906 497 N CB 0.024 38.273 38.487 -0.397 0.000 0.968 497 N HN 0.321 nan 8.380 nan 0.000 0.445 498 A N 0.459 123.183 122.820 -0.160 0.000 2.206 498 A HA 0.007 4.275 4.320 -0.086 0.000 0.211 498 A C 0.537 178.081 177.584 -0.067 0.000 1.158 498 A CA 0.407 52.369 52.037 -0.124 0.000 0.761 498 A CB 0.007 18.909 19.000 -0.163 0.000 0.801 498 A HN 0.253 nan 8.150 nan 0.000 0.473 499 E N 1.445 121.627 120.200 -0.031 0.000 2.366 499 E HA 0.234 4.533 4.350 -0.086 0.000 0.266 499 E C -2.368 174.230 176.600 -0.003 0.000 1.051 499 E CA -2.046 54.359 56.400 0.008 0.000 0.884 499 E CB 0.521 30.254 29.700 0.055 0.000 1.006 499 E HN 0.285 nan 8.360 nan 0.000 0.417 500 P HA -0.021 nan 4.420 nan 0.000 0.271 500 P C -0.523 176.776 177.300 -0.001 0.000 1.218 500 P CA 0.138 63.237 63.100 -0.001 0.000 0.780 500 P CB 0.611 32.313 31.700 0.003 0.000 0.901 501 M N 1.775 121.371 119.600 -0.006 0.000 2.245 501 M HA 0.094 4.522 4.480 -0.086 0.000 0.344 501 M C 0.886 177.180 176.300 -0.009 0.000 1.170 501 M CA -0.329 54.964 55.300 -0.013 0.000 1.135 501 M CB 0.416 33.009 32.600 -0.012 0.000 1.574 501 M HN 0.198 nan 8.290 nan 0.000 0.452 502 V N 0.250 120.157 119.914 -0.011 0.000 3.003 502 V HA 0.234 4.303 4.120 -0.086 0.000 0.305 502 V C 0.223 176.310 176.094 -0.011 0.000 1.078 502 V CA -0.912 61.387 62.300 -0.002 0.000 1.083 502 V CB 0.826 32.656 31.823 0.011 0.000 1.039 502 V HN 0.913 nan 8.190 nan 0.000 0.481 503 E N 2.740 122.935 120.200 -0.008 0.000 2.694 503 E HA -0.001 4.298 4.350 -0.086 0.000 0.250 503 E C 0.379 176.963 176.600 -0.027 0.000 0.963 503 E CA 0.301 56.691 56.400 -0.016 0.000 0.949 503 E CB 0.064 29.757 29.700 -0.012 0.000 0.911 503 E HN 0.727 nan 8.360 nan 0.000 0.500 504 R N 0.869 121.346 120.500 -0.038 0.000 4.016 504 R HA -0.180 4.108 4.340 -0.086 0.000 0.385 504 R C 0.230 176.486 176.300 -0.074 0.000 1.158 504 R CA 1.086 57.152 56.100 -0.057 0.000 1.117 504 R CB -2.409 27.858 30.300 -0.055 0.000 1.635 504 R HN 0.626 nan 8.270 nan 0.000 0.560 505 G N -0.786 107.978 108.800 -0.060 0.000 2.938 505 G HA2 0.627 4.535 3.960 -0.086 0.000 0.258 505 G HA3 0.627 4.535 3.960 -0.086 0.000 0.258 505 G C 0.414 175.283 174.900 -0.053 0.000 1.356 505 G CA -0.536 44.521 45.100 -0.071 0.000 1.052 505 G HN 0.019 nan 8.290 nan 0.000 0.550 506 R N -0.795 119.678 120.500 -0.045 0.000 2.566 506 R HA 0.249 4.538 4.340 -0.086 0.000 0.388 506 R C -0.206 176.049 176.300 -0.075 0.000 0.989 506 R CA -0.020 56.088 56.100 0.014 0.000 1.164 506 R CB 0.403 30.825 30.300 0.204 0.000 1.459 506 R HN 0.523 nan 8.270 nan 0.000 0.553 507 V N -3.605 116.215 119.914 -0.156 0.000 3.007 507 V HA 0.905 4.974 4.120 -0.086 0.000 0.311 507 V C 0.401 176.432 176.094 -0.104 0.000 1.120 507 V CA -1.041 61.134 62.300 -0.208 0.000 0.980 507 V CB 1.814 33.384 31.823 -0.422 0.000 1.033 507 V HN 0.059 nan 8.190 nan 0.000 0.429 508 G N 1.200 109.958 108.800 -0.070 0.000 2.553 508 G HA2 0.516 4.425 3.960 -0.086 0.000 0.278 508 G HA3 0.516 4.425 3.960 -0.086 0.000 0.278 508 G C -1.171 173.727 174.900 -0.005 0.000 1.349 508 G CA -0.577 44.511 45.100 -0.020 0.000 1.037 508 G HN 0.697 nan 8.290 nan 0.000 0.508 509 P HA -0.103 nan 4.420 nan 0.000 0.217 509 P C 2.001 179.333 177.300 0.054 0.000 1.150 509 P CA 0.629 63.769 63.100 0.067 0.000 0.832 509 P CB 0.208 31.956 31.700 0.080 0.000 0.787 510 L N -0.515 120.732 121.223 0.041 0.000 2.005 510 L HA -0.084 4.204 4.340 -0.086 0.000 0.207 510 L C 2.433 179.292 176.870 -0.019 0.000 1.072 510 L CA 1.679 56.537 54.840 0.030 0.000 0.744 510 L CB -1.777 40.311 42.059 0.048 0.000 0.895 510 L HN -0.196 nan 8.230 nan 0.000 0.433 511 L N 0.257 121.460 121.223 -0.033 0.000 2.013 511 L HA -0.181 4.108 4.340 -0.086 0.000 0.212 511 L C 2.719 179.511 176.870 -0.130 0.000 1.073 511 L CA 2.101 56.894 54.840 -0.078 0.000 0.753 511 L CB -1.726 40.265 42.059 -0.112 0.000 0.890 511 L HN 0.412 nan 8.230 nan 0.000 0.432 512 A N -1.599 121.143 122.820 -0.131 0.000 1.940 512 A HA -0.311 3.957 4.320 -0.086 0.000 0.219 512 A C 2.613 179.942 177.584 -0.425 0.000 1.176 512 A CA 1.900 53.845 52.037 -0.154 0.000 0.631 512 A CB -1.408 17.587 19.000 -0.008 0.000 0.814 512 A HN 0.632 nan 8.150 nan 0.000 0.446 513 c N -0.448 117.842 118.600 -0.517 0.000 2.462 513 c HA -0.005 4.514 4.570 -0.086 0.000 0.278 513 c C 2.589 176.255 174.090 -0.706 0.000 1.253 513 c CA 1.166 56.792 56.329 -1.171 0.000 1.713 513 c CB -1.542 40.603 42.510 -0.609 0.000 2.049 513 c HN 0.571 nan 8.230 nan 0.000 0.477 514 L N 0.584 121.679 121.223 -0.214 0.000 2.017 514 L HA -0.128 4.160 4.340 -0.086 0.000 0.208 514 L C 2.803 179.754 176.870 0.134 0.000 1.073 514 L CA 1.610 56.496 54.840 0.078 0.000 0.745 514 L CB -0.763 41.328 42.059 0.054 0.000 0.894 514 L HN 0.405 nan 8.230 nan 0.000 0.432 515 L N -0.413 120.840 121.223 0.050 0.000 2.017 515 L HA -0.144 4.145 4.340 -0.086 0.000 0.208 515 L C 2.730 179.731 176.870 0.219 0.000 1.073 515 L CA 1.451 56.408 54.840 0.194 0.000 0.745 515 L CB -1.249 40.888 42.059 0.130 0.000 0.894 515 L HN 0.333 nan 8.230 nan 0.000 0.432 516 G N -0.187 108.610 108.800 -0.006 0.000 2.446 516 G HA2 -0.266 3.643 3.960 -0.086 0.000 0.217 516 G HA3 -0.266 3.643 3.960 -0.086 0.000 0.217 516 G C 1.729 176.721 174.900 0.154 0.000 1.168 516 G CA 0.657 45.797 45.100 0.066 0.000 0.771 516 G HN 0.271 nan 8.290 nan 0.000 0.551 517 R N -0.391 120.111 120.500 0.003 0.000 2.083 517 R HA -0.106 4.182 4.340 -0.086 0.000 0.237 517 R C 2.696 179.094 176.300 0.163 0.000 1.137 517 R CA 1.645 57.792 56.100 0.079 0.000 0.951 517 R CB -0.405 29.822 30.300 -0.122 0.000 0.851 517 R HN 0.378 nan 8.270 nan 0.000 0.434 518 Q N 0.244 120.179 119.800 0.224 0.000 2.061 518 Q HA -0.167 4.122 4.340 -0.086 0.000 0.204 518 Q C 1.705 177.603 176.000 -0.170 0.000 0.984 518 Q CA 1.870 57.656 55.803 -0.028 0.000 0.846 518 Q CB -0.268 28.109 28.738 -0.602 0.000 0.902 518 Q HN 0.225 nan 8.270 nan 0.000 0.421 519 F N 0.512 120.483 119.950 0.036 0.000 2.186 519 F HA -0.132 4.344 4.527 -0.085 0.000 0.299 519 F C 2.485 178.445 175.800 0.268 0.000 1.090 519 F CA 1.480 59.561 58.000 0.134 0.000 1.307 519 F CB -0.538 38.458 39.000 -0.006 0.000 1.019 519 F HN 0.273 nan 8.300 nan 0.000 0.489 520 Q N 0.688 120.705 119.800 0.362 0.000 2.084 520 Q HA -0.225 4.063 4.340 -0.086 0.000 0.202 520 Q C 1.985 178.091 176.000 0.178 0.000 0.978 520 Q CA 1.672 57.639 55.803 0.274 0.000 0.844 520 Q CB -0.270 28.607 28.738 0.232 0.000 0.898 520 Q HN 0.499 nan 8.270 nan 0.000 0.426 521 Q N 0.325 120.219 119.800 0.156 0.000 2.119 521 Q HA -0.097 4.191 4.340 -0.086 0.000 0.201 521 Q C 2.219 178.303 176.000 0.140 0.000 0.972 521 Q CA 1.590 57.471 55.803 0.129 0.000 0.847 521 Q CB -0.174 28.648 28.738 0.140 0.000 0.903 521 Q HN 0.633 nan 8.270 nan 0.000 0.433 522 I N -2.108 118.548 120.570 0.143 0.000 2.928 522 I HA -0.054 4.064 4.170 -0.086 0.000 0.266 522 I C 2.276 178.527 176.117 0.223 0.000 1.234 522 I CA 0.748 62.167 61.300 0.198 0.000 1.483 522 I CB -0.170 37.930 38.000 0.167 0.000 1.097 522 I HN 0.032 nan 8.210 nan 0.000 0.455 523 R N 1.493 122.013 120.500 0.033 0.000 2.057 523 R HA -0.095 4.194 4.340 -0.086 0.000 0.224 523 R C 1.688 177.828 176.300 -0.267 0.000 1.136 523 R CA 1.743 57.519 56.100 -0.540 0.000 0.968 523 R CB -0.129 29.546 30.300 -1.041 0.000 0.863 523 R HN 0.235 nan 8.270 nan 0.000 0.433 524 D N -0.289 120.082 120.400 -0.049 0.000 2.178 524 D HA -0.068 4.520 4.640 -0.086 0.000 0.201 524 D C 1.323 177.762 176.300 0.233 0.000 0.980 524 D CA 1.453 55.512 54.000 0.098 0.000 0.842 524 D CB -0.201 40.632 40.800 0.056 0.000 0.948 524 D HN 0.518 nan 8.370 nan 0.000 0.472 525 G N -0.453 108.503 108.800 0.260 0.000 3.371 525 G HA2 -0.006 3.902 3.960 -0.086 0.000 0.248 525 G HA3 -0.006 3.902 3.960 -0.086 0.000 0.248 525 G C -0.231 174.985 174.900 0.526 0.000 1.161 525 G CA -0.269 45.061 45.100 0.383 0.000 0.796 525 G HN 0.003 nan 8.290 nan 0.000 0.539 526 D N -0.020 120.634 120.400 0.423 0.000 2.392 526 D HA 0.221 4.810 4.640 -0.086 0.000 0.228 526 D C 1.445 177.688 176.300 -0.095 0.000 1.074 526 D CA -0.784 53.372 54.000 0.260 0.000 0.838 526 D CB 1.251 42.311 40.800 0.433 0.000 1.067 526 D HN 0.048 nan 8.370 nan 0.000 0.511 527 R N 2.753 122.902 120.500 -0.584 0.000 2.152 527 R HA -0.075 4.214 4.340 -0.086 0.000 0.232 527 R C 0.766 176.624 176.300 -0.737 0.000 1.117 527 R CA 1.303 56.718 56.100 -1.140 0.000 0.981 527 R CB -0.080 29.536 30.300 -1.140 0.000 0.870 527 R HN 0.398 nan 8.270 nan 0.000 0.451 528 F N -0.420 119.396 119.950 -0.224 0.000 2.660 528 F HA 0.127 4.600 4.527 -0.091 0.000 0.302 528 F C 0.478 176.312 175.800 0.056 0.000 1.103 528 F CA -0.691 57.244 58.000 -0.108 0.000 1.340 528 F CB 0.005 38.925 39.000 -0.133 0.000 1.048 528 F HN 0.112 nan 8.300 nan 0.000 0.551 529 W N 3.082 124.406 121.300 0.041 0.000 2.343 529 W HA -0.157 4.470 4.660 -0.056 0.000 0.337 529 W C 1.343 177.916 176.519 0.091 0.000 1.320 529 W CA -0.551 56.825 57.345 0.051 0.000 1.290 529 W CB 0.392 29.780 29.460 -0.121 0.000 1.206 529 W HN 0.513 nan 8.180 nan 0.000 0.565 530 W N 4.804 125.799 121.300 -0.509 0.000 2.341 530 W HA -0.219 4.425 4.660 -0.026 0.000 0.283 530 W C 0.649 177.163 176.519 -0.008 0.000 1.215 530 W CA 1.516 58.808 57.345 -0.089 0.000 1.211 530 W CB -0.714 28.617 29.460 -0.215 0.000 1.131 530 W HN 0.487 nan 8.180 nan 0.000 0.552 531 E N 0.567 120.112 120.200 -1.091 0.000 2.447 531 E HA -0.091 4.207 4.350 -0.086 0.000 0.195 531 E C 0.244 176.860 176.600 0.025 0.000 1.028 531 E CA -0.220 55.728 56.400 -0.753 0.000 0.876 531 E CB -0.259 28.902 29.700 -0.899 0.000 0.885 531 E HN 0.018 nan 8.360 nan 0.000 0.500 532 N N 2.453 121.264 118.700 0.185 0.000 2.434 532 N HA 0.009 4.697 4.740 -0.086 0.000 0.268 532 N C -2.660 172.911 175.510 0.102 0.000 1.256 532 N CA -1.478 51.729 53.050 0.261 0.000 0.914 532 N CB 0.563 39.158 38.487 0.180 0.000 1.088 532 N HN -0.231 nan 8.380 nan 0.000 0.478 533 P HA 0.071 nan 4.420 nan 0.000 0.261 533 P C 0.661 177.963 177.300 0.003 0.000 1.173 533 P CA 0.785 63.909 63.100 0.040 0.000 0.760 533 P CB 0.476 32.193 31.700 0.029 0.000 0.783 534 G N 1.262 110.061 108.800 -0.002 0.000 2.213 534 G HA2 -0.274 3.634 3.960 -0.086 0.000 0.236 534 G HA3 -0.274 3.634 3.960 -0.086 0.000 0.236 534 G C 0.897 175.752 174.900 -0.075 0.000 0.991 534 G CA 0.175 45.253 45.100 -0.038 0.000 0.629 534 G HN 0.415 nan 8.290 nan 0.000 0.517 535 V N -0.573 119.295 119.914 -0.076 0.000 2.535 535 V HA 0.424 4.492 4.120 -0.086 0.000 0.246 535 V C 1.097 176.993 176.094 -0.329 0.000 1.045 535 V CA 1.729 63.915 62.300 -0.190 0.000 1.058 535 V CB -0.233 31.496 31.823 -0.156 0.000 0.689 535 V HN 0.311 nan 8.190 nan 0.000 0.461 536 F N -0.822 119.166 119.950 0.063 0.000 2.620 536 F HA 0.502 5.025 4.527 -0.008 0.000 0.320 536 F C 0.532 176.321 175.800 -0.018 0.000 1.069 536 F CA -0.781 57.248 58.000 0.049 0.000 0.953 536 F CB 1.783 40.864 39.000 0.136 0.000 1.322 536 F HN -0.136 nan 8.300 nan 0.000 0.479 537 T N -2.582 112.047 114.554 0.124 0.000 2.874 537 T HA 0.264 4.563 4.350 -0.086 0.000 0.281 537 T C 0.741 175.460 174.700 0.033 0.000 0.994 537 T CA -0.550 61.565 62.100 0.024 0.000 1.015 537 T CB 1.363 70.196 68.868 -0.059 0.000 1.028 537 T HN 0.717 nan 8.240 nan 0.000 0.523 538 E N 0.473 120.687 120.200 0.023 0.000 2.097 538 E HA -0.184 4.114 4.350 -0.086 0.000 0.196 538 E C 2.056 178.666 176.600 0.016 0.000 1.000 538 E CA 1.351 57.770 56.400 0.032 0.000 0.804 538 E CB -0.069 29.646 29.700 0.024 0.000 0.740 538 E HN 0.639 nan 8.360 nan 0.000 0.454 539 K N 0.385 120.769 120.400 -0.027 0.000 2.155 539 K HA -0.101 4.167 4.320 -0.086 0.000 0.203 539 K C 2.185 178.723 176.600 -0.103 0.000 1.052 539 K CA 0.817 57.076 56.287 -0.047 0.000 0.948 539 K CB 0.083 32.546 32.500 -0.061 0.000 0.728 539 K HN 0.113 nan 8.250 nan 0.000 0.448 540 Q N 0.002 119.670 119.800 -0.220 0.000 2.167 540 Q HA -0.090 4.199 4.340 -0.086 0.000 0.202 540 Q C 1.969 177.908 176.000 -0.101 0.000 0.970 540 Q CA 1.045 56.578 55.803 -0.451 0.000 0.855 540 Q CB 0.087 28.429 28.738 -0.660 0.000 0.911 540 Q HN 0.226 nan 8.270 nan 0.000 0.438 541 R N 0.482 120.998 120.500 0.027 0.000 2.073 541 R HA -0.080 4.208 4.340 -0.086 0.000 0.229 541 R C 1.616 178.019 176.300 0.171 0.000 1.120 541 R CA 1.076 57.282 56.100 0.177 0.000 0.967 541 R CB -0.004 30.440 30.300 0.240 0.000 0.862 541 R HN 0.283 nan 8.270 nan 0.000 0.436 542 D N 0.064 120.528 120.400 0.107 0.000 2.178 542 D HA -0.127 4.461 4.640 -0.086 0.000 0.201 542 D C 1.758 178.105 176.300 0.079 0.000 0.980 542 D CA 1.218 55.274 54.000 0.093 0.000 0.842 542 D CB -0.011 40.827 40.800 0.064 0.000 0.948 542 D HN 0.093 nan 8.370 nan 0.000 0.472 543 S N -0.291 115.459 115.700 0.084 0.000 2.436 543 S HA 0.014 4.432 4.470 -0.086 0.000 0.228 543 S C 2.013 176.663 174.600 0.083 0.000 1.014 543 S CA 0.186 58.453 58.200 0.112 0.000 0.950 543 S CB 0.047 63.376 63.200 0.215 0.000 0.784 543 S HN 0.163 nan 8.310 nan 0.000 0.504 544 L N 1.349 122.599 121.223 0.045 0.000 2.270 544 L HA 0.057 4.346 4.340 -0.086 0.000 0.210 544 L C 2.387 179.145 176.870 -0.188 0.000 1.104 544 L CA 0.719 55.499 54.840 -0.100 0.000 0.804 544 L CB -0.381 41.528 42.059 -0.251 0.000 0.937 544 L HN 0.521 nan 8.230 nan 0.000 0.450 545 Q N -0.083 119.659 119.800 -0.096 0.000 2.466 545 Q HA -0.116 4.173 4.340 -0.086 0.000 0.210 545 Q C 1.181 177.163 176.000 -0.030 0.000 0.961 545 Q CA 0.633 56.391 55.803 -0.075 0.000 0.953 545 Q CB -0.090 28.701 28.738 0.087 0.000 1.011 545 Q HN 0.388 nan 8.270 nan 0.000 0.516 546 K N 0.891 121.275 120.400 -0.027 0.000 2.353 546 K HA 0.109 4.377 4.320 -0.086 0.000 0.195 546 K C 0.681 177.271 176.600 -0.017 0.000 1.031 546 K CA 0.125 56.406 56.287 -0.010 0.000 1.079 546 K CB 0.976 33.478 32.500 0.003 0.000 0.857 546 K HN 0.221 nan 8.250 nan 0.000 0.535 547 V N -0.120 119.781 119.914 -0.021 0.000 3.185 547 V HA 0.339 4.407 4.120 -0.086 0.000 0.305 547 V C -0.094 176.026 176.094 0.044 0.000 1.090 547 V CA -0.452 61.871 62.300 0.039 0.000 1.107 547 V CB 1.354 33.275 31.823 0.163 0.000 1.061 547 V HN 0.218 nan 8.190 nan 0.000 0.480 548 S N 1.678 117.443 115.700 0.108 0.000 2.567 548 S HA 0.487 4.905 4.470 -0.086 0.000 0.270 548 S C -0.246 174.428 174.600 0.124 0.000 1.152 548 S CA -0.322 57.919 58.200 0.068 0.000 0.835 548 S CB 1.047 64.241 63.200 -0.010 0.000 1.115 548 S HN 0.850 nan 8.310 nan 0.000 0.459 549 F N 2.133 122.035 119.950 -0.081 0.000 2.186 549 F HA -0.015 4.462 4.527 -0.082 0.000 0.299 549 F C 2.542 178.277 175.800 -0.107 0.000 1.090 549 F CA 2.193 60.131 58.000 -0.104 0.000 1.307 549 F CB -0.507 38.271 39.000 -0.369 0.000 1.019 549 F HN 0.684 nan 8.300 nan 0.000 0.489 550 S N 0.153 115.837 115.700 -0.027 0.000 2.359 550 S HA -0.306 4.113 4.470 -0.086 0.000 0.222 550 S C 2.007 176.530 174.600 -0.129 0.000 1.038 550 S CA 1.663 59.812 58.200 -0.084 0.000 1.051 550 S CB -0.500 62.637 63.200 -0.105 0.000 0.944 550 S HN 0.275 nan 8.310 nan 0.000 0.433 551 R N 1.343 121.773 120.500 -0.118 0.000 2.096 551 R HA -0.058 4.230 4.340 -0.086 0.000 0.240 551 R C 2.200 178.377 176.300 -0.205 0.000 1.139 551 R CA 1.413 57.434 56.100 -0.132 0.000 0.952 551 R CB -1.089 29.148 30.300 -0.104 0.000 0.854 551 R HN 0.413 nan 8.270 nan 0.000 0.436 552 L N -0.010 121.039 121.223 -0.290 0.000 2.081 552 L HA -0.181 4.108 4.340 -0.086 0.000 0.212 552 L C 1.794 178.433 176.870 -0.385 0.000 1.080 552 L CA 1.603 56.187 54.840 -0.427 0.000 0.754 552 L CB -0.294 41.395 42.059 -0.617 0.000 0.893 552 L HN 0.250 nan 8.230 nan 0.000 0.433 553 I N -1.065 119.290 120.570 -0.359 0.000 2.163 553 I HA -0.286 3.832 4.170 -0.086 0.000 0.240 553 I C 2.662 178.686 176.117 -0.156 0.000 1.081 553 I CA 1.260 62.415 61.300 -0.240 0.000 1.353 553 I CB -1.796 36.121 38.000 -0.139 0.000 1.054 553 I HN 0.382 nan 8.210 nan 0.000 0.407 554 c N 1.197 119.723 118.600 -0.124 0.000 2.398 554 c HA -0.193 4.325 4.570 -0.086 0.000 0.276 554 c C 2.358 176.389 174.090 -0.099 0.000 1.222 554 c CA 0.922 57.203 56.329 -0.081 0.000 1.746 554 c CB -1.031 41.440 42.510 -0.065 0.000 2.039 554 c HN 0.511 nan 8.230 nan 0.000 0.470 555 D N 0.244 120.560 120.400 -0.140 0.000 2.317 555 D HA -0.027 4.561 4.640 -0.086 0.000 0.211 555 D C 1.111 177.315 176.300 -0.160 0.000 0.966 555 D CA 0.902 54.817 54.000 -0.143 0.000 0.876 555 D CB -0.449 40.248 40.800 -0.172 0.000 0.927 555 D HN 0.598 nan 8.370 nan 0.000 0.519 556 N N 0.094 118.681 118.700 -0.188 0.000 2.291 556 N HA 0.041 4.729 4.740 -0.086 0.000 0.244 556 N C -0.060 175.314 175.510 -0.226 0.000 1.216 556 N CA 0.153 53.081 53.050 -0.203 0.000 0.879 556 N CB 1.683 40.041 38.487 -0.215 0.000 1.167 556 N HN 0.170 nan 8.380 nan 0.000 0.515 557 T N -3.706 110.714 114.554 -0.225 0.000 2.739 557 T HA 0.309 4.607 4.350 -0.086 0.000 0.303 557 T C -0.112 174.462 174.700 -0.210 0.000 1.389 557 T CA -0.546 61.397 62.100 -0.261 0.000 1.001 557 T CB 1.466 70.242 68.868 -0.154 0.000 1.436 557 T HN 0.055 nan 8.240 nan 0.000 0.500 558 H N -0.535 118.490 119.070 -0.075 0.000 2.517 558 H HA 0.441 4.947 4.556 -0.085 0.000 0.282 558 H C 0.273 175.566 175.328 -0.058 0.000 1.023 558 H CA -0.469 55.536 56.048 -0.072 0.000 1.169 558 H CB -0.047 29.654 29.762 -0.102 0.000 1.454 558 H HN 0.328 nan 8.280 nan 0.000 0.556 559 I N 1.400 121.999 120.570 0.047 0.000 2.634 559 I HA -0.050 4.068 4.170 -0.086 0.000 0.284 559 I C 1.262 177.428 176.117 0.081 0.000 1.124 559 I CA 0.412 61.743 61.300 0.052 0.000 1.417 559 I CB 1.352 39.382 38.000 0.051 0.000 1.396 559 I HN 0.284 nan 8.210 nan 0.000 0.571 560 T N 0.828 115.451 114.554 0.114 0.000 2.975 560 T HA 0.240 4.538 4.350 -0.086 0.000 0.257 560 T C 0.477 175.269 174.700 0.155 0.000 1.003 560 T CA -0.294 61.871 62.100 0.108 0.000 0.932 560 T CB 0.319 69.239 68.868 0.086 0.000 1.087 560 T HN 0.289 nan 8.240 nan 0.000 0.512 561 K N 2.505 123.059 120.400 0.256 0.000 2.323 561 K HA 0.682 4.950 4.320 -0.086 0.000 0.259 561 K C -0.725 176.162 176.600 0.478 0.000 0.947 561 K CA -0.562 55.941 56.287 0.361 0.000 0.819 561 K CB 2.481 35.259 32.500 0.463 0.000 1.109 561 K HN 0.321 nan 8.250 nan 0.000 0.429 562 V N -0.187 119.893 119.914 0.277 0.000 3.087 562 V HA 0.658 4.726 4.120 -0.086 0.000 0.306 562 V C -2.802 173.053 176.094 -0.398 0.000 1.187 562 V CA -2.335 59.973 62.300 0.013 0.000 0.999 562 V CB 2.435 34.254 31.823 -0.007 0.000 1.049 562 V HN 0.508 nan 8.190 nan 0.000 0.431 563 P HA 0.297 nan 4.420 nan 0.000 0.276 563 P C 0.163 177.230 177.300 -0.389 0.000 1.252 563 P CA -0.307 62.369 63.100 -0.708 0.000 0.802 563 P CB 1.684 32.910 31.700 -0.789 0.000 1.035 564 L N 0.785 121.792 121.223 -0.360 0.000 2.095 564 L HA 0.013 4.301 4.340 -0.086 0.000 0.204 564 L C 1.345 177.889 176.870 -0.543 0.000 1.080 564 L CA 1.678 56.250 54.840 -0.446 0.000 0.759 564 L CB -1.530 40.200 42.059 -0.548 0.000 0.914 564 L HN 0.430 nan 8.230 nan 0.000 0.439 565 H N -0.750 118.246 119.070 -0.123 0.000 2.680 565 H HA 0.374 4.880 4.556 -0.084 0.000 0.260 565 H C 1.188 176.448 175.328 -0.114 0.000 1.328 565 H CA 0.290 56.295 56.048 -0.073 0.000 1.269 565 H CB 0.649 30.387 29.762 -0.040 0.000 1.446 565 H HN 0.093 nan 8.280 nan 0.000 0.527 566 A N 2.301 125.047 122.820 -0.124 0.000 2.024 566 A HA -0.169 4.099 4.320 -0.086 0.000 0.220 566 A C 1.396 178.840 177.584 -0.233 0.000 1.164 566 A CA 1.114 53.013 52.037 -0.230 0.000 0.643 566 A CB -0.532 18.285 19.000 -0.305 0.000 0.806 566 A HN 0.397 nan 8.150 nan 0.000 0.451 567 F N 0.148 120.094 119.950 -0.008 0.000 2.558 567 F HA 0.056 4.527 4.527 -0.093 0.000 0.298 567 F C 1.590 177.383 175.800 -0.012 0.000 1.119 567 F CA 0.809 58.820 58.000 0.019 0.000 1.451 567 F CB -0.101 38.927 39.000 0.047 0.000 1.091 567 F HN 0.471 nan 8.300 nan 0.000 0.563 568 Q N 0.706 120.584 119.800 0.130 0.000 2.205 568 Q HA 0.658 4.947 4.340 -0.086 0.000 0.249 568 Q C -0.239 175.784 176.000 0.037 0.000 0.948 568 Q CA -1.015 54.810 55.803 0.038 0.000 0.895 568 Q CB 1.552 30.287 28.738 -0.006 0.000 1.249 568 Q HN 0.052 nan 8.270 nan 0.000 0.458 569 A N 2.975 125.811 122.820 0.027 0.000 2.548 569 A HA 0.104 4.372 4.320 -0.086 0.000 0.247 569 A C -0.553 177.063 177.584 0.052 0.000 1.067 569 A CA -0.081 51.988 52.037 0.053 0.000 0.757 569 A CB -0.360 18.668 19.000 0.048 0.000 0.996 569 A HN 0.748 nan 8.150 nan 0.000 0.504 570 N N 2.550 121.303 118.700 0.087 0.000 2.296 570 N HA 0.258 4.947 4.740 -0.086 0.000 0.294 570 N C -1.403 174.246 175.510 0.231 0.000 1.033 570 N CA -0.594 52.517 53.050 0.102 0.000 0.839 570 N CB 1.739 40.219 38.487 -0.012 0.000 1.395 570 N HN 0.646 nan 8.380 nan 0.000 0.479 571 N N 1.591 120.411 118.700 0.200 0.000 2.424 571 N HA 0.133 4.822 4.740 -0.086 0.000 0.271 571 N C -0.898 174.748 175.510 0.226 0.000 0.985 571 N CA -0.269 52.903 53.050 0.203 0.000 0.921 571 N CB 1.395 39.965 38.487 0.137 0.000 1.149 571 N HN 0.490 nan 8.380 nan 0.000 0.492 572 Y N 4.641 124.915 120.300 -0.043 0.000 2.346 572 Y HA 0.250 4.747 4.550 -0.088 0.000 0.330 572 Y C -1.048 174.788 175.900 -0.106 0.000 1.178 572 Y CA -1.017 56.891 58.100 -0.320 0.000 1.331 572 Y CB 0.959 38.939 38.460 -0.800 0.000 1.253 572 Y HN 0.488 nan 8.280 nan 0.000 0.529 573 P HA -0.000 nan 4.420 nan 0.000 0.264 573 P C 0.782 177.920 177.300 -0.270 0.000 1.259 573 P CA 0.617 63.058 63.100 -1.098 0.000 0.841 573 P CB 0.235 31.158 31.700 -1.296 0.000 1.232 574 H N 2.591 121.564 119.070 -0.161 0.000 2.265 574 H HA -0.148 4.358 4.556 -0.084 0.000 0.295 574 H C 1.137 176.482 175.328 0.027 0.000 1.084 574 H CA 2.273 58.291 56.048 -0.050 0.000 1.261 574 H CB -0.729 29.019 29.762 -0.023 0.000 1.360 574 H HN -0.055 nan 8.280 nan 0.000 0.487 575 D N -0.361 119.893 120.400 -0.244 0.000 2.378 575 D HA -0.077 4.512 4.640 -0.086 0.000 0.222 575 D C -0.095 176.112 176.300 -0.154 0.000 0.980 575 D CA 0.400 54.216 54.000 -0.305 0.000 0.907 575 D CB -0.290 40.398 40.800 -0.186 0.000 0.899 575 D HN 0.199 nan 8.370 nan 0.000 0.527 576 F N 0.596 120.449 119.950 -0.161 0.000 2.385 576 F HA 0.266 4.743 4.527 -0.082 0.000 0.336 576 F C 0.776 176.536 175.800 -0.066 0.000 1.100 576 F CA -1.117 56.828 58.000 -0.091 0.000 1.116 576 F CB 1.337 40.314 39.000 -0.037 0.000 1.166 576 F HN -0.310 nan 8.300 nan 0.000 0.511 577 V N -0.866 119.096 119.914 0.079 0.000 3.141 577 V HA 0.577 4.645 4.120 -0.086 0.000 0.312 577 V C -0.955 175.186 176.094 0.077 0.000 1.157 577 V CA -1.158 61.173 62.300 0.052 0.000 1.041 577 V CB 1.773 33.589 31.823 -0.012 0.000 1.071 577 V HN 0.642 nan 8.190 nan 0.000 0.441 578 D N 0.447 120.883 120.400 0.059 0.000 2.382 578 D HA 0.221 4.809 4.640 -0.086 0.000 0.245 578 D C 1.003 177.323 176.300 0.034 0.000 1.120 578 D CA 0.337 54.373 54.000 0.061 0.000 0.890 578 D CB 1.527 42.354 40.800 0.046 0.000 1.201 578 D HN 0.706 nan 8.370 nan 0.000 0.433 579 c N 1.438 120.060 118.600 0.037 0.000 2.401 579 c HA -0.137 4.381 4.570 -0.086 0.000 0.276 579 c C 2.605 176.692 174.090 -0.006 0.000 1.233 579 c CA 0.894 57.229 56.329 0.010 0.000 1.753 579 c CB -0.971 41.547 42.510 0.013 0.000 2.029 579 c HN 0.715 nan 8.230 nan 0.000 0.478 580 S N -0.294 115.407 115.700 0.001 0.000 2.584 580 S HA -0.113 4.305 4.470 -0.086 0.000 0.240 580 S C 1.609 176.204 174.600 -0.009 0.000 0.975 580 S CA 1.018 59.215 58.200 -0.006 0.000 0.949 580 S CB -0.316 62.884 63.200 -0.000 0.000 0.761 580 S HN 0.731 nan 8.310 nan 0.000 0.536 581 T N 1.238 115.786 114.554 -0.011 0.000 3.044 581 T HA 0.152 4.450 4.350 -0.086 0.000 0.250 581 T C 0.472 175.154 174.700 -0.030 0.000 1.081 581 T CA 0.126 62.217 62.100 -0.016 0.000 1.040 581 T CB 0.277 69.137 68.868 -0.013 0.000 0.962 581 T HN 0.154 nan 8.240 nan 0.000 0.506 582 V N 2.303 122.195 119.914 -0.037 0.000 2.509 582 V HA 0.354 4.423 4.120 -0.086 0.000 0.284 582 V C -0.210 175.858 176.094 -0.044 0.000 1.047 582 V CA -1.555 60.714 62.300 -0.052 0.000 0.952 582 V CB 0.949 32.732 31.823 -0.067 0.000 0.988 582 V HN 0.143 nan 8.190 nan 0.000 0.469 583 D N 3.101 123.476 120.400 -0.041 0.000 2.533 583 D HA 0.136 4.724 4.640 -0.086 0.000 0.236 583 D C 0.169 176.445 176.300 -0.039 0.000 1.137 583 D CA 0.689 54.670 54.000 -0.032 0.000 0.867 583 D CB 0.482 41.268 40.800 -0.024 0.000 1.170 583 D HN 0.526 nan 8.370 nan 0.000 0.474 584 K N 0.974 121.352 120.400 -0.036 0.000 2.090 584 K HA 0.405 4.674 4.320 -0.086 0.000 0.249 584 K C -0.428 176.147 176.600 -0.042 0.000 0.995 584 K CA -1.066 55.192 56.287 -0.048 0.000 0.914 584 K CB 1.091 33.564 32.500 -0.044 0.000 1.057 584 K HN 0.238 nan 8.250 nan 0.000 0.462 585 L N 2.329 123.512 121.223 -0.065 0.000 2.283 585 L HA 0.154 4.442 4.340 -0.086 0.000 0.287 585 L C -0.741 176.109 176.870 -0.033 0.000 1.073 585 L CA -0.014 54.791 54.840 -0.058 0.000 0.822 585 L CB 0.439 42.424 42.059 -0.122 0.000 1.186 585 L HN 0.424 nan 8.230 nan 0.000 0.436 586 D N 4.154 124.571 120.400 0.028 0.000 2.336 586 D HA 0.120 4.709 4.640 -0.086 0.000 0.249 586 D C 0.709 177.101 176.300 0.152 0.000 1.213 586 D CA 0.220 54.258 54.000 0.063 0.000 0.870 586 D CB 0.621 41.464 40.800 0.071 0.000 1.076 586 D HN 0.676 nan 8.370 nan 0.000 0.483 587 L N 2.792 124.075 121.223 0.100 0.000 2.591 587 L HA -0.002 4.286 4.340 -0.086 0.000 0.228 587 L C 2.252 179.316 176.870 0.324 0.000 1.133 587 L CA 0.132 55.086 54.840 0.189 0.000 0.880 587 L CB -0.227 41.796 42.059 -0.061 0.000 1.033 587 L HN 0.431 nan 8.230 nan 0.000 0.450 588 S N 0.159 115.975 115.700 0.194 0.000 2.402 588 S HA -0.113 4.306 4.470 -0.086 0.000 0.233 588 S C -0.595 174.100 174.600 0.158 0.000 1.030 588 S CA 0.770 59.052 58.200 0.137 0.000 1.003 588 S CB -1.670 61.574 63.200 0.074 0.000 0.813 588 S HN 0.261 nan 8.310 nan 0.000 0.477 589 P HA -0.008 nan 4.420 nan 0.000 0.231 589 P C 0.476 177.726 177.300 -0.084 0.000 1.158 589 P CA 0.727 63.816 63.100 -0.017 0.000 0.763 589 P CB -0.213 31.382 31.700 -0.174 0.000 0.805 590 W N -0.698 120.638 121.300 0.059 0.000 3.239 590 W HA 0.438 5.040 4.660 -0.097 0.000 0.348 590 W C 0.483 176.998 176.519 -0.007 0.000 1.183 590 W CA -0.469 56.939 57.345 0.105 0.000 1.819 590 W CB 0.132 29.670 29.460 0.130 0.000 1.091 590 W HN -0.141 nan 8.180 nan 0.000 0.629 591 A N 1.277 124.162 122.820 0.108 0.000 2.340 591 A HA 0.451 4.720 4.320 -0.086 0.000 0.268 591 A C 0.475 178.068 177.584 0.014 0.000 1.100 591 A CA 0.089 52.108 52.037 -0.030 0.000 0.803 591 A CB 0.583 19.574 19.000 -0.014 0.000 1.043 591 A HN 0.063 nan 8.150 nan 0.000 0.488 592 S N 1.479 117.179 115.700 0.001 0.000 2.677 592 S HA 0.857 5.276 4.470 -0.086 0.000 0.304 592 S C -0.461 174.183 174.600 0.075 0.000 1.108 592 S CA -0.819 57.447 58.200 0.110 0.000 0.944 592 S CB 1.604 64.973 63.200 0.281 0.000 1.127 592 S HN 0.813 nan 8.310 nan 0.000 0.511 593 R N -0.145 120.391 120.500 0.061 0.000 2.686 593 R HA 0.433 4.721 4.340 -0.086 0.000 0.283 593 R C 0.355 176.649 176.300 -0.010 0.000 0.978 593 R CA -0.654 55.451 56.100 0.008 0.000 0.897 593 R CB 1.496 31.801 30.300 0.008 0.000 1.192 593 R HN 0.733 nan 8.270 nan 0.000 0.457 594 E N 1.336 121.501 120.200 -0.059 0.000 1.999 594 E HA -0.064 4.234 4.350 -0.086 0.000 0.194 594 E C 0.082 176.668 176.600 -0.023 0.000 0.995 594 E CA 1.301 57.664 56.400 -0.063 0.000 0.825 594 E CB -0.123 29.520 29.700 -0.095 0.000 0.777 594 E HN 0.516 nan 8.360 nan 0.000 0.459 595 N N 0.000 118.688 118.700 -0.019 0.000 1.763 595 N HA 0.000 4.688 4.740 -0.086 0.000 0.220 595 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 595 N CB 0.000 38.481 38.487 -0.009 0.000 1.341 595 N HN 0.000 nan 8.380 nan 0.000 0.667