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 1bya_1_A DATA FIRST_RESID 5 DATA SEQUENCE SNMLLNYVPV YVMLPLGVVN VDNVFEDPDG LKEQLLQLRA AGVDGVMVDV DATA SEQUENCE WWGIIELKGP KQYDWRAYRS LFQLVQECGL TLQAIMSFHQ CGGNVGDIVN DATA SEQUENCE IPIPQWVLDI GESNHDIFYT NRSGTRNKEY LTVGVDNEPI FHGRTAIEIY DATA SEQUENCE SDYMKSFREN MSDFLESGLI IDIEVGLGPA GELRYPSYPQ SQGWEFPRIG DATA SEQUENCE EFQCYDKYLK ADFKAAVARA GHPEWELPDD AGKYNDVPES TGFFKSNGTY DATA SEQUENCE VTEKGKFFLT WYSNKLLNHG DQILDEANKA FLGCKVKLAI KVSGIHWWYK DATA SEQUENCE VENHAAELTA GYYNLNDRDG YRPIARMLSR HHAILNFTCL EMRDSEQPSD DATA SEQUENCE AKSGPQELVQ QVLSGGWRED IRVAGENALP RYDATAYNQI ILNAKPQGVN DATA SEQUENCE NNGPPKLSMF GVTYLRLSDD LLQKSNFNIF KKFVLKMHAD QDYCANPQKY DATA SEQUENCE NHAITPLKPS APKIPIEVLL EATKPTLPFP WLPETDMKVD G 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.586 174.600 -0.024 0.000 1.055 5 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 5 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 6 N N 2.013 120.698 118.700 -0.025 0.000 2.513 6 N HA 0.199 4.939 4.740 0.000 0.000 0.268 6 N C 1.255 176.751 175.510 -0.025 0.000 1.180 6 N CA 0.031 53.066 53.050 -0.026 0.000 0.948 6 N CB 0.585 39.054 38.487 -0.030 0.000 1.083 6 N HN 0.556 nan 8.380 nan 0.000 0.455 7 M N 2.440 122.024 119.600 -0.026 0.000 2.260 7 M HA -0.197 4.284 4.480 0.000 0.000 0.261 7 M C 1.558 177.845 176.300 -0.021 0.000 1.066 7 M CA 0.965 56.249 55.300 -0.027 0.000 1.082 7 M CB -0.537 32.047 32.600 -0.028 0.000 1.388 7 M HN 0.539 nan 8.290 nan 0.000 0.419 8 L N 0.365 121.576 121.223 -0.020 0.000 2.187 8 L HA -0.171 4.169 4.340 0.000 0.000 0.213 8 L C 1.861 178.734 176.870 0.006 0.000 1.100 8 L CA 1.257 56.086 54.840 -0.018 0.000 0.765 8 L CB -0.636 41.396 42.059 -0.044 0.000 0.904 8 L HN 0.171 nan 8.230 nan 0.000 0.437 9 L N -0.255 120.973 121.223 0.008 0.000 2.450 9 L HA -0.154 4.186 4.340 0.000 0.000 0.224 9 L C 1.957 178.838 176.870 0.019 0.000 1.149 9 L CA 1.246 56.102 54.840 0.027 0.000 0.816 9 L CB -1.493 40.569 42.059 0.005 0.000 0.932 9 L HN 0.485 nan 8.230 nan 0.000 0.449 10 N N -1.767 116.928 118.700 -0.009 0.000 2.422 10 N HA -0.112 4.628 4.740 0.000 0.000 0.181 10 N C 0.285 175.765 175.510 -0.049 0.000 1.080 10 N CA -0.019 53.010 53.050 -0.036 0.000 0.893 10 N CB 0.275 38.730 38.487 -0.054 0.000 0.973 10 N HN 0.215 nan 8.380 nan 0.000 0.456 11 Y N 2.045 122.191 120.300 -0.257 0.000 2.632 11 Y HA 0.025 4.575 4.550 0.000 0.000 0.329 11 Y C -0.131 175.474 175.900 -0.491 0.000 1.174 11 Y CA 0.198 58.023 58.100 -0.458 0.000 1.469 11 Y CB 0.473 38.450 38.460 -0.805 0.000 1.242 11 Y HN -0.307 nan 8.280 nan 0.000 0.540 12 V N 9.889 129.622 119.914 -0.301 0.000 2.357 12 V HA 0.320 4.441 4.120 0.000 0.000 0.284 12 V C -2.010 173.897 176.094 -0.312 0.000 1.018 12 V CA -2.047 60.123 62.300 -0.216 0.000 0.841 12 V CB 1.395 33.154 31.823 -0.107 0.000 0.991 12 V HN 0.716 nan 8.190 nan 0.000 0.437 13 P HA 0.218 nan 4.420 nan 0.000 0.271 13 P C -0.924 176.187 177.300 -0.315 0.000 1.233 13 P CA -0.016 62.953 63.100 -0.220 0.000 0.789 13 P CB 1.158 32.788 31.700 -0.117 0.000 0.951 14 V N 1.937 121.545 119.914 -0.510 0.000 2.638 14 V HA 0.363 4.484 4.120 0.000 0.000 0.306 14 V C -0.683 175.071 176.094 -0.566 0.000 1.052 14 V CA -0.423 61.605 62.300 -0.453 0.000 0.885 14 V CB 1.273 32.775 31.823 -0.534 0.000 0.999 14 V HN 0.415 nan 8.190 nan 0.000 0.424 15 Y N 2.569 122.959 120.300 0.151 0.000 2.549 15 Y HA 0.821 5.372 4.550 0.000 0.000 0.339 15 Y C -0.079 175.980 175.900 0.266 0.000 1.053 15 Y CA -1.169 57.041 58.100 0.184 0.000 1.105 15 Y CB 2.169 40.722 38.460 0.155 0.000 1.258 15 Y HN 0.337 nan 8.280 nan 0.000 0.478 16 V N 2.900 123.052 119.914 0.398 0.000 2.638 16 V HA 0.350 4.470 4.120 0.000 0.000 0.306 16 V C -0.578 175.704 176.094 0.313 0.000 1.052 16 V CA -0.919 61.616 62.300 0.392 0.000 0.885 16 V CB 1.871 33.898 31.823 0.340 0.000 0.999 16 V HN 0.803 nan 8.190 nan 0.000 0.424 17 M N 5.527 125.307 119.600 0.299 0.000 2.180 17 M HA 0.528 5.008 4.480 0.000 0.000 0.358 17 M C -0.763 175.656 176.300 0.199 0.000 1.233 17 M CA 0.280 55.711 55.300 0.219 0.000 1.114 17 M CB 0.626 33.336 32.600 0.183 0.000 1.594 17 M HN 0.534 nan 8.290 nan 0.000 0.467 18 L N 5.526 126.854 121.223 0.176 0.000 2.472 18 L HA 0.401 4.742 4.340 0.000 0.000 0.260 18 L C -1.975 174.996 176.870 0.167 0.000 1.209 18 L CA -1.953 52.986 54.840 0.165 0.000 0.817 18 L CB -0.043 42.109 42.059 0.156 0.000 1.106 18 L HN 0.548 nan 8.230 nan 0.000 0.479 19 P HA 0.093 nan 4.420 nan 0.000 0.271 19 P C -0.474 176.930 177.300 0.172 0.000 1.216 19 P CA -0.544 62.645 63.100 0.148 0.000 0.776 19 P CB 0.442 32.217 31.700 0.125 0.000 0.881 20 L N 2.465 123.793 121.223 0.175 0.000 2.506 20 L HA 0.167 4.507 4.340 0.000 0.000 0.281 20 L C 1.822 178.788 176.870 0.159 0.000 1.228 20 L CA 1.422 56.389 54.840 0.211 0.000 0.850 20 L CB -1.471 40.687 42.059 0.164 0.000 1.110 20 L HN 0.840 nan 8.230 nan 0.000 0.496 21 G N 2.282 111.188 108.800 0.177 0.000 2.155 21 G HA2 -0.273 3.687 3.960 0.000 0.000 0.257 21 G HA3 -0.273 3.687 3.960 0.000 0.000 0.257 21 G C 1.049 176.019 174.900 0.118 0.000 0.983 21 G CA 0.554 45.716 45.100 0.104 0.000 0.676 21 G HN 0.654 nan 8.290 nan 0.000 0.528 22 V N -0.445 119.556 119.914 0.146 0.000 2.546 22 V HA 0.086 4.207 4.120 0.000 0.000 0.254 22 V C 1.592 177.762 176.094 0.127 0.000 1.076 22 V CA 2.474 64.863 62.300 0.147 0.000 1.087 22 V CB 0.208 32.108 31.823 0.128 0.000 0.674 22 V HN 1.393 nan 8.190 nan 0.000 0.470 23 V N 2.170 122.091 119.914 0.012 0.000 2.407 23 V HA 0.558 4.678 4.120 0.000 0.000 0.291 23 V C -0.174 175.947 176.094 0.045 0.000 1.018 23 V CA -0.675 61.601 62.300 -0.040 0.000 0.842 23 V CB 1.455 33.079 31.823 -0.331 0.000 0.996 23 V HN 0.713 nan 8.190 nan 0.000 0.426 24 N N 5.432 124.161 118.700 0.048 0.000 2.347 24 N HA 0.191 4.931 4.740 0.000 0.000 0.253 24 N C 0.983 176.508 175.510 0.025 0.000 1.274 24 N CA 0.326 53.393 53.050 0.029 0.000 0.941 24 N CB 0.961 39.462 38.487 0.024 0.000 1.200 24 N HN 0.433 nan 8.380 nan 0.000 0.514 25 V N -0.885 119.021 119.914 -0.013 0.000 2.660 25 V HA -0.177 3.943 4.120 0.000 0.000 0.257 25 V C 0.779 176.880 176.094 0.011 0.000 1.088 25 V CA 1.856 64.145 62.300 -0.019 0.000 1.106 25 V CB -0.822 30.973 31.823 -0.046 0.000 0.686 25 V HN 0.659 nan 8.190 nan 0.000 0.481 26 D N -0.213 120.197 120.400 0.017 0.000 2.328 26 D HA 0.041 4.681 4.640 0.000 0.000 0.221 26 D C 0.734 177.058 176.300 0.040 0.000 1.072 26 D CA 0.111 54.125 54.000 0.024 0.000 0.850 26 D CB -0.143 40.667 40.800 0.017 0.000 0.922 26 D HN 0.434 nan 8.370 nan 0.000 0.516 27 N N 0.448 119.181 118.700 0.056 0.000 2.783 27 N HA -0.169 4.571 4.740 0.000 0.000 0.247 27 N C -1.411 174.133 175.510 0.056 0.000 1.089 27 N CA 0.200 53.291 53.050 0.069 0.000 0.690 27 N CB -1.303 37.230 38.487 0.077 0.000 0.991 27 N HN -0.026 nan 8.380 nan 0.000 0.552 28 V N 2.073 122.020 119.914 0.054 0.000 2.487 28 V HA 0.411 4.531 4.120 0.000 0.000 0.298 28 V C -0.057 176.115 176.094 0.129 0.000 1.028 28 V CA -0.927 61.415 62.300 0.071 0.000 0.860 28 V CB 1.454 33.306 31.823 0.047 0.000 0.991 28 V HN 0.205 nan 8.190 nan 0.000 0.427 29 F N 4.845 124.760 119.950 -0.058 0.000 2.464 29 F HA 0.360 4.887 4.527 0.000 0.000 0.353 29 F C 1.349 177.127 175.800 -0.037 0.000 1.191 29 F CA -0.592 57.364 58.000 -0.072 0.000 1.147 29 F CB 0.101 39.053 39.000 -0.081 0.000 1.294 29 F HN 0.719 nan 8.300 nan 0.000 0.583 30 E N 2.392 122.661 120.200 0.115 0.000 2.023 30 E HA -0.224 4.126 4.350 0.000 0.000 0.196 30 E C -0.059 176.425 176.600 -0.193 0.000 1.003 30 E CA 1.601 57.977 56.400 -0.040 0.000 0.809 30 E CB 0.073 29.788 29.700 0.026 0.000 0.755 30 E HN 0.525 nan 8.360 nan 0.000 0.449 31 D N -0.935 119.306 120.400 -0.265 0.000 2.405 31 D HA 0.124 4.764 4.640 0.000 0.000 0.264 31 D C -2.162 173.921 176.300 -0.361 0.000 1.240 31 D CA -1.827 52.020 54.000 -0.254 0.000 0.893 31 D CB 1.103 41.845 40.800 -0.096 0.000 1.198 31 D HN -0.218 nan 8.370 nan 0.000 0.514 32 P HA -0.033 nan 4.420 nan 0.000 0.219 32 P C 0.344 177.532 177.300 -0.188 0.000 1.150 32 P CA 0.955 63.700 63.100 -0.593 0.000 0.814 32 P CB 0.406 31.716 31.700 -0.650 0.000 0.787 33 D N -0.946 119.362 120.400 -0.152 0.000 2.234 33 D HA -0.023 4.617 4.640 0.000 0.000 0.205 33 D C 2.209 178.484 176.300 -0.042 0.000 0.962 33 D CA 1.148 55.105 54.000 -0.072 0.000 0.855 33 D CB -0.904 39.858 40.800 -0.063 0.000 0.951 33 D HN 0.128 nan 8.370 nan 0.000 0.500 34 G N 0.900 109.670 108.800 -0.049 0.000 2.404 34 G HA2 -0.174 3.786 3.960 0.000 0.000 0.214 34 G HA3 -0.174 3.786 3.960 0.000 0.000 0.214 34 G C 1.469 176.377 174.900 0.012 0.000 1.189 34 G CA 0.132 45.220 45.100 -0.021 0.000 0.789 34 G HN 0.169 nan 8.290 nan 0.000 0.533 35 L N 1.109 122.361 121.223 0.049 0.000 2.079 35 L HA -0.024 4.316 4.340 0.000 0.000 0.210 35 L C 2.688 179.613 176.870 0.092 0.000 1.081 35 L CA 2.468 57.374 54.840 0.110 0.000 0.752 35 L CB -0.486 41.716 42.059 0.239 0.000 0.896 35 L HN 0.321 nan 8.230 nan 0.000 0.433 36 K N -0.219 120.225 120.400 0.075 0.000 2.009 36 K HA -0.246 4.074 4.320 0.000 0.000 0.210 36 K C 1.828 178.449 176.600 0.035 0.000 1.049 36 K CA 2.159 58.484 56.287 0.063 0.000 0.929 36 K CB -0.237 32.291 32.500 0.047 0.000 0.714 36 K HN 0.554 nan 8.250 nan 0.000 0.440 37 E N 0.408 120.614 120.200 0.011 0.000 2.110 37 E HA -0.223 4.128 4.350 0.000 0.000 0.193 37 E C 2.288 178.877 176.600 -0.019 0.000 0.988 37 E CA 1.256 57.650 56.400 -0.009 0.000 0.804 37 E CB -0.073 29.611 29.700 -0.027 0.000 0.745 37 E HN 0.469 nan 8.360 nan 0.000 0.458 38 Q N 0.297 120.091 119.800 -0.010 0.000 2.050 38 Q HA -0.156 4.185 4.340 0.000 0.000 0.202 38 Q C 2.187 178.195 176.000 0.014 0.000 0.980 38 Q CA 0.900 56.691 55.803 -0.020 0.000 0.840 38 Q CB -0.091 28.648 28.738 0.002 0.000 0.898 38 Q HN 0.191 nan 8.270 nan 0.000 0.424 39 L N 0.534 121.786 121.223 0.049 0.000 2.079 39 L HA -0.166 4.174 4.340 0.000 0.000 0.210 39 L C 2.123 179.025 176.870 0.054 0.000 1.081 39 L CA 1.554 56.436 54.840 0.069 0.000 0.752 39 L CB -0.845 41.266 42.059 0.086 0.000 0.896 39 L HN 0.245 nan 8.230 nan 0.000 0.433 40 L N -1.563 119.682 121.223 0.035 0.000 2.141 40 L HA -0.177 4.163 4.340 0.000 0.000 0.209 40 L C 2.629 179.516 176.870 0.028 0.000 1.094 40 L CA 0.642 55.498 54.840 0.026 0.000 0.763 40 L CB -0.455 41.614 42.059 0.016 0.000 0.908 40 L HN 0.319 nan 8.230 nan 0.000 0.437 41 Q N -0.254 119.551 119.800 0.008 0.000 2.096 41 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 41 Q C 2.325 178.435 176.000 0.184 0.000 0.982 41 Q CA 1.385 57.190 55.803 0.003 0.000 0.850 41 Q CB -0.276 28.356 28.738 -0.176 0.000 0.901 41 Q HN 0.347 nan 8.270 nan 0.000 0.422 42 L N 0.574 121.903 121.223 0.176 0.000 2.017 42 L HA -0.190 4.151 4.340 0.000 0.000 0.208 42 L C 2.521 179.460 176.870 0.115 0.000 1.073 42 L CA 1.787 56.768 54.840 0.236 0.000 0.745 42 L CB -1.023 41.134 42.059 0.163 0.000 0.894 42 L HN 0.185 nan 8.230 nan 0.000 0.432 43 R N -0.010 120.512 120.500 0.036 0.000 2.152 43 R HA -0.095 4.245 4.340 0.000 0.000 0.232 43 R C 2.006 178.247 176.300 -0.099 0.000 1.117 43 R CA 1.514 57.569 56.100 -0.075 0.000 0.981 43 R CB -0.370 29.894 30.300 -0.060 0.000 0.870 43 R HN 0.301 nan 8.270 nan 0.000 0.451 44 A N 0.104 122.923 122.820 -0.002 0.000 1.970 44 A HA 0.196 4.516 4.320 0.000 0.000 0.216 44 A C 2.298 179.889 177.584 0.011 0.000 1.170 44 A CA 0.968 53.011 52.037 0.010 0.000 0.645 44 A CB -0.650 18.385 19.000 0.058 0.000 0.816 44 A HN 0.465 nan 8.150 nan 0.000 0.447 45 A N -1.511 121.340 122.820 0.051 0.000 2.067 45 A HA 0.335 4.655 4.320 0.000 0.000 0.219 45 A C 1.867 179.378 177.584 -0.122 0.000 1.158 45 A CA 1.678 53.690 52.037 -0.042 0.000 0.661 45 A CB -0.759 18.216 19.000 -0.042 0.000 0.801 45 A HN 1.842 nan 8.150 nan 0.000 0.452 46 G N -2.218 106.506 108.800 -0.127 0.000 2.154 46 G HA2 -0.128 3.833 3.960 0.000 0.000 0.186 46 G HA3 -0.128 3.833 3.960 0.000 0.000 0.186 46 G C 0.078 174.921 174.900 -0.095 0.000 1.000 46 G CA -0.113 44.904 45.100 -0.137 0.000 0.664 46 G HN 0.769 nan 8.290 nan 0.000 0.513 47 V N 1.689 121.526 119.914 -0.128 0.000 2.599 47 V HA 0.088 4.208 4.120 0.000 0.000 0.300 47 V C 1.543 177.617 176.094 -0.034 0.000 1.034 47 V CA 0.959 63.215 62.300 -0.072 0.000 1.115 47 V CB 0.923 32.771 31.823 0.041 0.000 0.934 47 V HN 0.396 nan 8.190 nan 0.000 0.485 48 D N 3.223 123.630 120.400 0.012 0.000 2.123 48 D HA 0.087 4.727 4.640 0.000 0.000 0.200 48 D C 0.820 177.181 176.300 0.102 0.000 0.976 48 D CA 1.561 55.634 54.000 0.122 0.000 0.831 48 D CB 0.588 41.374 40.800 -0.023 0.000 0.974 48 D HN 0.743 nan 8.370 nan 0.000 0.469 49 G N -0.396 108.444 108.800 0.067 0.000 2.561 49 G HA2 0.469 4.429 3.960 0.000 0.000 0.310 49 G HA3 0.469 4.429 3.960 0.000 0.000 0.310 49 G C -1.451 173.657 174.900 0.348 0.000 1.292 49 G CA -0.093 45.193 45.100 0.310 0.000 0.811 49 G HN 0.126 nan 8.290 nan 0.000 0.482 50 V N -2.972 117.140 119.914 0.331 0.000 3.159 50 V HA 0.910 5.030 4.120 0.000 0.000 0.308 50 V C -0.635 175.566 176.094 0.178 0.000 1.190 50 V CA -1.040 61.414 62.300 0.256 0.000 1.037 50 V CB 2.043 33.975 31.823 0.183 0.000 1.060 50 V HN 1.090 nan 8.190 nan 0.000 0.437 51 M N 2.791 122.484 119.600 0.155 0.000 2.327 51 M HA 0.824 5.304 4.480 0.000 0.000 0.298 51 M C -2.045 174.313 176.300 0.097 0.000 1.065 51 M CA -0.674 54.676 55.300 0.084 0.000 0.916 51 M CB 1.911 34.557 32.600 0.077 0.000 1.630 51 M HN 0.917 nan 8.290 nan 0.000 0.442 52 V N 4.398 124.358 119.914 0.077 0.000 2.876 52 V HA 0.528 4.648 4.120 0.000 0.000 0.312 52 V C -1.153 174.953 176.094 0.020 0.000 1.085 52 V CA -0.564 61.809 62.300 0.122 0.000 0.945 52 V CB 2.482 34.449 31.823 0.240 0.000 1.017 52 V HN 0.883 nan 8.190 nan 0.000 0.428 53 D N 3.165 123.536 120.400 -0.050 0.000 2.304 53 D HA 0.314 4.955 4.640 0.000 0.000 0.250 53 D C -0.554 175.495 176.300 -0.420 0.000 1.107 53 D CA 0.089 53.823 54.000 -0.444 0.000 0.885 53 D CB 2.081 42.301 40.800 -0.967 0.000 1.192 53 D HN 0.371 nan 8.370 nan 0.000 0.436 54 V N 3.812 123.398 119.914 -0.547 0.000 2.217 54 V HA 0.086 4.207 4.120 0.000 0.000 0.264 54 V C -0.363 175.515 176.094 -0.361 0.000 1.107 54 V CA -0.917 61.051 62.300 -0.552 0.000 0.913 54 V CB -0.576 30.989 31.823 -0.430 0.000 1.153 54 V HN 0.462 nan 8.190 nan 0.000 0.469 55 W N 3.123 124.442 121.300 0.032 0.000 2.613 55 W HA -0.015 4.646 4.660 0.002 0.000 0.342 55 W C 1.173 177.796 176.519 0.174 0.000 1.416 55 W CA -0.034 57.348 57.345 0.062 0.000 1.335 55 W CB 0.133 29.643 29.460 0.082 0.000 1.396 55 W HN 0.796 nan 8.180 nan 0.000 0.572 56 W N 3.735 125.053 121.300 0.029 0.000 2.350 56 W HA -0.139 4.522 4.660 0.003 0.000 0.289 56 W C 1.777 178.414 176.519 0.196 0.000 1.215 56 W CA 1.958 59.292 57.345 -0.019 0.000 1.236 56 W CB -0.718 28.631 29.460 -0.185 0.000 1.130 56 W HN 0.361 nan 8.180 nan 0.000 0.541 57 G N -0.023 108.859 108.800 0.137 0.000 2.813 57 G HA2 -0.045 3.916 3.960 0.000 0.000 0.209 57 G HA3 -0.045 3.916 3.960 0.000 0.000 0.209 57 G C 1.458 176.364 174.900 0.010 0.000 1.150 57 G CA 0.678 45.691 45.100 -0.145 0.000 0.785 57 G HN 0.359 nan 8.290 nan 0.000 0.535 58 I N -0.427 120.250 120.570 0.178 0.000 2.810 58 I HA 0.150 4.321 4.170 0.000 0.000 0.262 58 I C 2.319 178.531 176.117 0.159 0.000 1.131 58 I CA 0.284 61.687 61.300 0.171 0.000 1.453 58 I CB 0.137 38.313 38.000 0.292 0.000 1.161 58 I HN 0.075 nan 8.210 nan 0.000 0.444 59 I N 0.439 121.136 120.570 0.212 0.000 2.333 59 I HA -0.202 3.968 4.170 0.000 0.000 0.246 59 I C 1.798 178.004 176.117 0.148 0.000 1.106 59 I CA 1.330 62.688 61.300 0.096 0.000 1.411 59 I CB 0.134 38.085 38.000 -0.082 0.000 1.082 59 I HN 0.112 nan 8.210 nan 0.000 0.420 60 E N 0.763 121.170 120.200 0.344 0.000 2.511 60 E HA 0.025 4.375 4.350 0.000 0.000 0.214 60 E C 1.437 178.240 176.600 0.340 0.000 1.062 60 E CA -0.176 56.445 56.400 0.369 0.000 1.213 60 E CB 0.328 30.485 29.700 0.762 0.000 1.214 60 E HN 0.240 nan 8.360 nan 0.000 0.441 61 L N 0.739 122.068 121.223 0.177 0.000 2.005 61 L HA -0.100 4.240 4.340 0.000 0.000 0.207 61 L C 1.918 178.919 176.870 0.217 0.000 1.072 61 L CA 1.876 56.802 54.840 0.143 0.000 0.744 61 L CB -0.144 41.952 42.059 0.062 0.000 0.895 61 L HN 0.026 nan 8.230 nan 0.000 0.433 62 K N -0.543 119.922 120.400 0.108 0.000 2.147 62 K HA 0.119 4.439 4.320 0.000 0.000 0.205 62 K C 0.659 177.252 176.600 -0.011 0.000 1.049 62 K CA 0.818 57.136 56.287 0.052 0.000 0.936 62 K CB -0.160 32.334 32.500 -0.009 0.000 0.722 62 K HN 0.585 nan 8.250 nan 0.000 0.446 63 G N 0.027 108.724 108.800 -0.171 0.000 2.356 63 G HA2 0.156 4.116 3.960 0.000 0.000 0.294 63 G HA3 0.156 4.116 3.960 0.000 0.000 0.294 63 G C -3.202 171.115 174.900 -0.971 0.000 1.423 63 G CA -1.093 43.624 45.100 -0.637 0.000 0.806 63 G HN -0.287 nan 8.290 nan 0.000 0.527 64 P HA 0.178 nan 4.420 nan 0.000 0.263 64 P C -0.028 176.950 177.300 -0.536 0.000 1.195 64 P CA 0.402 62.894 63.100 -1.014 0.000 0.762 64 P CB 0.424 31.615 31.700 -0.850 0.000 0.799 65 K N 0.542 120.652 120.400 -0.482 0.000 3.209 65 K HA -0.197 4.124 4.320 0.000 0.000 0.289 65 K C -0.246 175.983 176.600 -0.619 0.000 1.191 65 K CA 0.657 56.572 56.287 -0.621 0.000 0.851 65 K CB -1.511 30.875 32.500 -0.189 0.000 1.242 65 K HN 0.607 nan 8.250 nan 0.000 0.480 66 Q N 0.819 120.282 119.800 -0.561 0.000 2.655 66 Q HA 0.188 4.528 4.340 0.000 0.000 0.228 66 Q C -0.737 175.087 176.000 -0.294 0.000 1.186 66 Q CA 0.032 55.644 55.803 -0.319 0.000 1.004 66 Q CB 0.049 28.660 28.738 -0.212 0.000 1.242 66 Q HN 0.184 nan 8.270 nan 0.000 0.558 67 Y N 0.316 120.606 120.300 -0.016 0.000 2.308 67 Y HA 0.278 4.828 4.550 0.000 0.000 0.329 67 Y C 0.510 176.255 175.900 -0.257 0.000 1.111 67 Y CA -1.119 56.858 58.100 -0.205 0.000 1.179 67 Y CB 0.971 39.236 38.460 -0.325 0.000 1.201 67 Y HN 0.234 nan 8.280 nan 0.000 0.483 68 D N 2.327 122.602 120.400 -0.208 0.000 2.454 68 D HA 0.173 4.813 4.640 0.000 0.000 0.247 68 D C -0.852 175.340 176.300 -0.179 0.000 1.129 68 D CA -0.937 52.996 54.000 -0.112 0.000 0.877 68 D CB 0.334 41.130 40.800 -0.007 0.000 1.082 68 D HN 0.565 nan 8.370 nan 0.000 0.537 69 W N 2.971 124.361 121.300 0.150 0.000 3.256 69 W HA 0.150 4.812 4.660 0.002 0.000 0.269 69 W C 1.777 178.353 176.519 0.096 0.000 1.310 69 W CA -0.468 56.947 57.345 0.115 0.000 1.673 69 W CB 0.205 29.689 29.460 0.040 0.000 1.115 69 W HN 0.307 nan 8.180 nan 0.000 0.686 70 R N 1.222 121.858 120.500 0.228 0.000 2.088 70 R HA -0.139 4.201 4.340 0.000 0.000 0.232 70 R C 2.446 178.822 176.300 0.126 0.000 1.136 70 R CA 1.923 58.125 56.100 0.169 0.000 0.926 70 R CB -1.454 28.924 30.300 0.130 0.000 0.837 70 R HN 0.105 nan 8.270 nan 0.000 0.429 71 A N 0.263 123.142 122.820 0.098 0.000 1.948 71 A HA -0.213 4.107 4.320 0.000 0.000 0.220 71 A C 2.032 179.525 177.584 -0.152 0.000 1.177 71 A CA 1.503 53.552 52.037 0.021 0.000 0.636 71 A CB -0.860 18.143 19.000 0.004 0.000 0.815 71 A HN 0.407 nan 8.150 nan 0.000 0.449 72 Y N -0.296 119.938 120.300 -0.110 0.000 2.181 72 Y HA -0.185 4.366 4.550 0.001 0.000 0.288 72 Y C 2.679 178.172 175.900 -0.679 0.000 1.146 72 Y CA 1.799 59.652 58.100 -0.411 0.000 1.164 72 Y CB -0.231 38.034 38.460 -0.324 0.000 0.982 72 Y HN 0.237 nan 8.280 nan 0.000 0.515 73 R N -0.449 119.954 120.500 -0.162 0.000 2.103 73 R HA -0.190 4.151 4.340 0.000 0.000 0.242 73 R C 2.307 178.620 176.300 0.022 0.000 1.142 73 R CA 1.810 57.910 56.100 -0.001 0.000 0.960 73 R CB -0.643 29.793 30.300 0.227 0.000 0.858 73 R HN 0.243 nan 8.270 nan 0.000 0.439 74 S N 1.290 117.008 115.700 0.030 0.000 2.382 74 S HA -0.106 4.364 4.470 0.000 0.000 0.228 74 S C 1.876 176.505 174.600 0.048 0.000 1.027 74 S CA 0.825 59.106 58.200 0.135 0.000 0.991 74 S CB -0.222 63.143 63.200 0.276 0.000 0.823 74 S HN 0.297 nan 8.310 nan 0.000 0.469 75 L N 0.461 121.485 121.223 -0.332 0.000 2.017 75 L HA -0.098 4.242 4.340 0.000 0.000 0.208 75 L C 1.982 178.786 176.870 -0.110 0.000 1.073 75 L CA 1.763 56.265 54.840 -0.564 0.000 0.745 75 L CB -0.422 41.108 42.059 -0.881 0.000 0.894 75 L HN 0.227 nan 8.230 nan 0.000 0.432 76 F N 0.267 120.042 119.950 -0.293 0.000 2.161 76 F HA -0.224 4.304 4.527 0.002 0.000 0.300 76 F C 2.830 178.394 175.800 -0.394 0.000 1.089 76 F CA 0.714 58.413 58.000 -0.503 0.000 1.282 76 F CB -1.265 37.069 39.000 -1.110 0.000 1.010 76 F HN 0.230 nan 8.300 nan 0.000 0.485 77 Q N 0.086 119.903 119.800 0.029 0.000 2.030 77 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 77 Q C 2.475 178.580 176.000 0.174 0.000 0.986 77 Q CA 1.653 57.591 55.803 0.226 0.000 0.843 77 Q CB -0.963 27.940 28.738 0.275 0.000 0.904 77 Q HN 0.435 nan 8.270 nan 0.000 0.420 78 L N 0.263 121.586 121.223 0.167 0.000 2.046 78 L HA -0.149 4.191 4.340 0.000 0.000 0.208 78 L C 2.254 179.206 176.870 0.135 0.000 1.077 78 L CA 1.400 56.343 54.840 0.172 0.000 0.747 78 L CB -0.651 41.565 42.059 0.262 0.000 0.896 78 L HN -0.041 nan 8.230 nan 0.000 0.432 79 V N -0.026 119.955 119.914 0.112 0.000 2.255 79 V HA -0.378 3.742 4.120 0.000 0.000 0.247 79 V C 2.630 178.776 176.094 0.087 0.000 1.051 79 V CA 2.248 64.603 62.300 0.092 0.000 1.018 79 V CB -0.954 30.909 31.823 0.067 0.000 0.641 79 V HN 0.711 nan 8.190 nan 0.000 0.445 80 Q N 0.063 119.915 119.800 0.087 0.000 2.096 80 Q HA -0.291 4.049 4.340 0.000 0.000 0.204 80 Q C 2.165 178.234 176.000 0.115 0.000 0.982 80 Q CA 2.238 58.109 55.803 0.113 0.000 0.850 80 Q CB -0.189 28.656 28.738 0.178 0.000 0.901 80 Q HN 0.745 nan 8.270 nan 0.000 0.422 81 E N -0.734 119.538 120.200 0.120 0.000 2.265 81 E HA -0.167 4.183 4.350 0.000 0.000 0.196 81 E C 1.682 178.332 176.600 0.083 0.000 0.996 81 E CA 1.021 57.482 56.400 0.102 0.000 0.832 81 E CB 0.021 29.784 29.700 0.104 0.000 0.756 81 E HN 0.433 nan 8.360 nan 0.000 0.491 82 C N 0.067 119.416 119.300 0.082 0.000 2.697 82 C HA 0.271 4.731 4.460 0.000 0.000 0.267 82 C C 1.495 176.518 174.990 0.054 0.000 1.278 82 C CA 0.259 59.316 59.018 0.066 0.000 1.708 82 C CB -0.876 26.905 27.740 0.069 0.000 1.860 82 C HN 0.636 nan 8.230 nan 0.000 0.589 83 G N 0.967 109.807 108.800 0.067 0.000 2.171 83 G HA2 -0.213 3.748 3.960 0.000 0.000 0.238 83 G HA3 -0.213 3.748 3.960 0.000 0.000 0.238 83 G C -0.360 174.586 174.900 0.076 0.000 1.039 83 G CA -0.119 45.022 45.100 0.069 0.000 0.759 83 G HN 0.516 nan 8.290 nan 0.000 0.501 84 L N 0.501 121.776 121.223 0.087 0.000 2.354 84 L HA 0.756 5.097 4.340 0.000 0.000 0.269 84 L C 1.037 177.977 176.870 0.117 0.000 1.005 84 L CA -0.591 54.312 54.840 0.105 0.000 0.819 84 L CB 2.194 44.311 42.059 0.098 0.000 1.311 84 L HN 0.346 nan 8.230 nan 0.000 0.423 85 T N -0.046 114.604 114.554 0.160 0.000 2.862 85 T HA 0.663 5.014 4.350 0.000 0.000 0.276 85 T C -0.683 174.089 174.700 0.120 0.000 0.974 85 T CA -0.737 61.446 62.100 0.138 0.000 0.966 85 T CB 1.873 70.852 68.868 0.185 0.000 1.072 85 T HN 0.363 nan 8.240 nan 0.000 0.538 86 L N 0.731 121.970 121.223 0.027 0.000 2.493 86 L HA 0.443 4.783 4.340 0.000 0.000 0.265 86 L C -1.401 175.400 176.870 -0.114 0.000 0.954 86 L CA -0.611 54.203 54.840 -0.043 0.000 0.844 86 L CB 1.871 43.846 42.059 -0.141 0.000 1.302 86 L HN 0.927 nan 8.230 nan 0.000 0.405 87 Q N 3.797 123.527 119.800 -0.117 0.000 2.303 87 Q HA 0.750 5.090 4.340 0.000 0.000 0.257 87 Q C -0.302 175.616 176.000 -0.138 0.000 0.941 87 Q CA -0.456 55.246 55.803 -0.168 0.000 0.931 87 Q CB 1.927 30.533 28.738 -0.220 0.000 1.215 87 Q HN 0.756 nan 8.270 nan 0.000 0.437 88 A N 3.856 126.572 122.820 -0.172 0.000 2.292 88 A HA 0.598 4.918 4.320 0.000 0.000 0.319 88 A C -0.518 176.928 177.584 -0.230 0.000 1.206 88 A CA -0.661 51.277 52.037 -0.166 0.000 0.835 88 A CB 0.479 19.393 19.000 -0.142 0.000 1.164 88 A HN 0.780 nan 8.150 nan 0.000 0.505 89 I N 3.249 123.683 120.570 -0.228 0.000 2.321 89 I HA 0.184 4.354 4.170 0.000 0.000 0.291 89 I C -0.023 175.872 176.117 -0.370 0.000 0.998 89 I CA -0.362 60.779 61.300 -0.265 0.000 1.227 89 I CB 1.494 39.350 38.000 -0.240 0.000 1.368 89 I HN 0.506 nan 8.210 nan 0.000 0.466 90 M N 5.226 124.605 119.600 -0.369 0.000 3.011 90 M HA 0.127 4.607 4.480 0.000 0.000 0.292 90 M C -0.028 175.801 176.300 -0.785 0.000 1.440 90 M CA 0.171 55.161 55.300 -0.517 0.000 1.552 90 M CB -0.728 31.699 32.600 -0.288 0.000 1.187 90 M HN 0.399 nan 8.290 nan 0.000 0.520 91 S N 2.660 117.915 115.700 -0.740 0.000 2.494 91 S HA 0.243 4.713 4.470 0.000 0.000 0.312 91 S C 0.481 174.738 174.600 -0.572 0.000 1.121 91 S CA -0.383 57.421 58.200 -0.659 0.000 1.068 91 S CB -0.491 62.057 63.200 -1.087 0.000 1.141 91 S HN 0.390 nan 8.310 nan 0.000 0.527 92 F N 2.933 122.892 119.950 0.015 0.000 2.676 92 F HA 0.148 4.675 4.527 0.000 0.000 0.300 92 F C 1.579 177.722 175.800 0.572 0.000 1.160 92 F CA -0.425 57.661 58.000 0.143 0.000 1.401 92 F CB -0.323 38.456 39.000 -0.369 0.000 1.037 92 F HN 0.593 nan 8.300 nan 0.000 0.522 93 H N -1.310 118.102 119.070 0.569 0.000 2.812 93 H HA 0.400 4.957 4.556 0.001 0.000 0.355 93 H C -0.707 174.931 175.328 0.518 0.000 1.207 93 H CA -1.165 55.224 56.048 0.568 0.000 1.217 93 H CB 0.958 30.954 29.762 0.391 0.000 1.874 93 H HN 0.166 nan 8.280 nan 0.000 0.581 94 Q N 0.928 121.018 119.800 0.484 0.000 2.259 94 Q HA 0.313 4.653 4.340 0.000 0.000 0.249 94 Q C -1.006 175.107 176.000 0.187 0.000 0.914 94 Q CA -0.634 55.307 55.803 0.230 0.000 0.904 94 Q CB 1.208 30.024 28.738 0.131 0.000 1.213 94 Q HN 0.587 nan 8.270 nan 0.000 0.428 95 C N 4.217 123.388 119.300 -0.216 0.000 2.307 95 C HA 0.705 5.165 4.460 0.000 0.000 0.340 95 C C 1.179 176.058 174.990 -0.184 0.000 1.275 95 C CA 1.100 59.900 59.018 -0.363 0.000 1.811 95 C CB -0.779 26.280 27.740 -1.134 0.000 2.372 95 C HN 1.112 nan 8.230 nan 0.000 0.531 96 G N 4.283 113.051 108.800 -0.053 0.000 2.595 96 G HA2 0.154 4.114 3.960 0.000 0.000 0.297 96 G HA3 0.154 4.114 3.960 0.000 0.000 0.297 96 G C 1.256 176.146 174.900 -0.016 0.000 1.181 96 G CA 1.289 46.369 45.100 -0.032 0.000 0.963 96 G HN 2.509 nan 8.290 nan 0.000 0.541 97 G N -0.941 107.837 108.800 -0.037 0.000 2.284 97 G HA2 -0.178 3.782 3.960 0.000 0.000 0.247 97 G HA3 -0.178 3.782 3.960 0.000 0.000 0.247 97 G C 0.379 175.268 174.900 -0.019 0.000 1.012 97 G CA 1.437 46.520 45.100 -0.029 0.000 0.618 97 G HN 2.095 nan 8.290 nan 0.000 0.521 98 N N -0.470 118.225 118.700 -0.009 0.000 2.643 98 N HA 0.619 5.359 4.740 0.000 0.000 0.305 98 N C 0.134 175.642 175.510 -0.003 0.000 1.283 98 N CA -0.319 52.730 53.050 -0.002 0.000 0.946 98 N CB 0.876 39.369 38.487 0.010 0.000 1.149 98 N HN 0.501 nan 8.380 nan 0.000 0.600 99 V N 0.136 120.051 119.914 0.001 0.000 2.720 99 V HA 0.234 4.354 4.120 0.000 0.000 0.307 99 V C 1.281 177.376 176.094 0.001 0.000 1.071 99 V CA 1.410 63.710 62.300 0.000 0.000 1.199 99 V CB -0.567 31.257 31.823 0.003 0.000 0.900 99 V HN 0.962 nan 8.190 nan 0.000 0.494 100 G N 4.596 113.395 108.800 -0.002 0.000 2.283 100 G HA2 -0.233 3.727 3.960 0.000 0.000 0.280 100 G HA3 -0.233 3.727 3.960 0.000 0.000 0.280 100 G C -0.004 174.895 174.900 -0.001 0.000 1.029 100 G CA 0.441 45.541 45.100 -0.001 0.000 0.840 100 G HN 0.895 nan 8.290 nan 0.000 0.505 101 D N 0.293 120.690 120.400 -0.006 0.000 2.389 101 D HA 0.215 4.856 4.640 0.000 0.000 0.263 101 D C 2.269 178.561 176.300 -0.013 0.000 1.255 101 D CA 0.172 54.166 54.000 -0.010 0.000 0.914 101 D CB 0.083 40.871 40.800 -0.020 0.000 1.116 101 D HN 0.477 nan 8.370 nan 0.000 0.502 102 I N 1.578 122.146 120.570 -0.004 0.000 2.633 102 I HA -0.300 3.870 4.170 0.000 0.000 0.205 102 I C 1.251 177.357 176.117 -0.019 0.000 0.922 102 I CA 1.239 62.539 61.300 0.000 0.000 1.249 102 I CB -0.920 37.090 38.000 0.016 0.000 0.958 102 I HN 0.193 nan 8.210 nan 0.000 0.364 103 V N 0.891 120.782 119.914 -0.038 0.000 2.715 103 V HA 0.477 4.597 4.120 0.000 0.000 0.310 103 V C -0.746 175.272 176.094 -0.127 0.000 1.054 103 V CA -0.636 61.616 62.300 -0.081 0.000 0.928 103 V CB 1.872 33.641 31.823 -0.091 0.000 1.007 103 V HN 0.469 nan 8.190 nan 0.000 0.437 104 N N 4.737 123.352 118.700 -0.142 0.000 2.443 104 N HA 0.552 5.292 4.740 0.000 0.000 0.269 104 N C -1.433 173.940 175.510 -0.227 0.000 0.985 104 N CA -0.301 52.654 53.050 -0.160 0.000 0.921 104 N CB 1.503 39.929 38.487 -0.102 0.000 1.195 104 N HN 0.738 nan 8.380 nan 0.000 0.492 105 I N 4.818 125.190 120.570 -0.330 0.000 2.521 105 I HA 0.313 4.484 4.170 0.000 0.000 0.277 105 I C -2.278 173.682 176.117 -0.262 0.000 1.054 105 I CA -1.786 59.293 61.300 -0.369 0.000 1.117 105 I CB 2.047 39.636 38.000 -0.686 0.000 1.217 105 I HN 0.225 nan 8.210 nan 0.000 0.469 106 P HA 0.290 nan 4.420 nan 0.000 0.279 106 P C -0.092 177.121 177.300 -0.146 0.000 1.282 106 P CA -0.348 62.681 63.100 -0.118 0.000 0.788 106 P CB 0.802 32.441 31.700 -0.102 0.000 1.139 107 I N -3.470 117.001 120.570 -0.165 0.000 3.021 107 I HA 0.401 4.571 4.170 0.000 0.000 0.303 107 I C -2.334 173.454 176.117 -0.547 0.000 1.044 107 I CA -2.899 58.165 61.300 -0.394 0.000 1.266 107 I CB -0.397 37.385 38.000 -0.364 0.000 1.447 107 I HN 0.038 nan 8.210 nan 0.000 0.593 108 P HA -0.084 nan 4.420 nan 0.000 0.257 108 P C 0.015 176.939 177.300 -0.627 0.000 1.162 108 P CA 0.548 63.147 63.100 -0.835 0.000 0.762 108 P CB 0.438 31.339 31.700 -1.331 0.000 0.753 109 Q N 5.112 124.731 119.800 -0.302 0.000 2.234 109 Q HA -0.168 4.172 4.340 0.000 0.000 0.206 109 Q C 1.493 177.467 176.000 -0.043 0.000 0.980 109 Q CA 1.803 57.532 55.803 -0.123 0.000 0.869 109 Q CB -0.441 28.292 28.738 -0.008 0.000 0.912 109 Q HN 0.687 nan 8.270 nan 0.000 0.436 110 W N -1.722 119.575 121.300 -0.005 0.000 2.519 110 W HA 0.039 4.698 4.660 -0.002 0.000 0.266 110 W C 1.040 177.631 176.519 0.121 0.000 1.253 110 W CA 0.613 57.999 57.345 0.068 0.000 1.274 110 W CB -0.521 28.983 29.460 0.072 0.000 1.114 110 W HN -0.026 nan 8.180 nan 0.000 0.596 111 V N 1.803 121.389 119.914 -0.547 0.000 2.346 111 V HA -0.263 3.857 4.120 0.000 0.000 0.244 111 V C 2.584 178.636 176.094 -0.070 0.000 1.037 111 V CA 1.239 63.293 62.300 -0.411 0.000 1.029 111 V CB -1.031 30.328 31.823 -0.773 0.000 0.663 111 V HN 0.003 nan 8.190 nan 0.000 0.454 112 L N 0.490 121.675 121.223 -0.064 0.000 2.051 112 L HA -0.255 4.086 4.340 0.000 0.000 0.214 112 L C 2.176 179.122 176.870 0.128 0.000 1.076 112 L CA 2.030 56.934 54.840 0.108 0.000 0.758 112 L CB -1.132 40.943 42.059 0.026 0.000 0.890 112 L HN 0.373 nan 8.230 nan 0.000 0.433 113 D N -0.864 119.597 120.400 0.101 0.000 2.144 113 D HA -0.154 4.486 4.640 0.000 0.000 0.199 113 D C 2.360 178.722 176.300 0.103 0.000 0.984 113 D CA 1.219 55.292 54.000 0.121 0.000 0.834 113 D CB -0.062 40.833 40.800 0.158 0.000 0.955 113 D HN 0.356 nan 8.370 nan 0.000 0.465 114 I N 0.677 121.308 120.570 0.102 0.000 2.493 114 I HA -0.104 4.066 4.170 0.000 0.000 0.254 114 I C 2.355 178.453 176.117 -0.033 0.000 1.160 114 I CA 0.926 62.239 61.300 0.022 0.000 1.445 114 I CB -0.091 37.912 38.000 0.005 0.000 1.086 114 I HN -0.010 nan 8.210 nan 0.000 0.433 115 G N 0.020 108.839 108.800 0.032 0.000 2.572 115 G HA2 -0.113 3.847 3.960 0.000 0.000 0.216 115 G HA3 -0.113 3.847 3.960 0.000 0.000 0.216 115 G C 1.422 176.303 174.900 -0.032 0.000 1.133 115 G CA 0.060 45.190 45.100 0.050 0.000 0.791 115 G HN 0.367 nan 8.290 nan 0.000 0.538 116 E N 1.124 121.339 120.200 0.025 0.000 2.204 116 E HA -0.113 4.237 4.350 0.000 0.000 0.194 116 E C 2.565 179.046 176.600 -0.198 0.000 0.989 116 E CA 1.380 57.779 56.400 -0.002 0.000 0.824 116 E CB -0.063 29.689 29.700 0.088 0.000 0.756 116 E HN 0.606 nan 8.360 nan 0.000 0.477 117 S N -0.186 115.415 115.700 -0.164 0.000 2.511 117 S HA 0.013 4.484 4.470 0.000 0.000 0.214 117 S C 0.659 175.126 174.600 -0.221 0.000 0.997 117 S CA -0.332 57.773 58.200 -0.158 0.000 0.908 117 S CB -0.045 63.115 63.200 -0.066 0.000 0.803 117 S HN 0.129 nan 8.310 nan 0.000 0.504 118 N N 0.004 118.541 118.700 -0.272 0.000 2.690 118 N HA 0.316 5.056 4.740 0.000 0.000 0.255 118 N C -0.219 175.186 175.510 -0.175 0.000 1.195 118 N CA -0.357 52.584 53.050 -0.182 0.000 0.790 118 N CB 0.518 38.940 38.487 -0.109 0.000 1.216 118 N HN 0.179 nan 8.380 nan 0.000 0.528 119 H N 0.604 119.750 119.070 0.126 0.000 2.489 119 H HA -0.045 4.511 4.556 -0.000 0.000 0.293 119 H C 0.446 175.896 175.328 0.204 0.000 1.066 119 H CA 0.896 57.081 56.048 0.228 0.000 1.305 119 H CB 0.406 30.300 29.762 0.221 0.000 1.386 119 H HN 0.545 nan 8.280 nan 0.000 0.551 120 D N 0.942 121.475 120.400 0.221 0.000 2.358 120 D HA -0.040 4.600 4.640 0.000 0.000 0.241 120 D C 1.666 178.130 176.300 0.273 0.000 1.094 120 D CA 0.399 54.542 54.000 0.238 0.000 0.907 120 D CB 0.016 40.852 40.800 0.060 0.000 0.893 120 D HN 0.669 nan 8.370 nan 0.000 0.528 121 I N -3.557 117.016 120.570 0.004 0.000 3.419 121 I HA 0.100 4.270 4.170 0.000 0.000 0.286 121 I C -0.015 175.853 176.117 -0.415 0.000 1.268 121 I CA 0.126 61.289 61.300 -0.228 0.000 1.414 121 I CB -0.005 37.788 38.000 -0.346 0.000 1.074 121 I HN -0.339 nan 8.210 nan 0.000 0.457 122 F N 0.523 120.565 119.950 0.155 0.000 2.440 122 F HA 0.495 5.022 4.527 0.000 0.000 0.328 122 F C 0.087 175.993 175.800 0.177 0.000 1.070 122 F CA -1.078 56.998 58.000 0.126 0.000 1.011 122 F CB 0.256 39.370 39.000 0.191 0.000 1.226 122 F HN -0.224 nan 8.300 nan 0.000 0.491 123 Y N 0.573 121.144 120.300 0.452 0.000 2.610 123 Y HA 0.241 4.792 4.550 0.000 0.000 0.332 123 Y C 0.654 176.773 175.900 0.366 0.000 1.201 123 Y CA 0.114 58.444 58.100 0.384 0.000 1.465 123 Y CB 0.016 38.690 38.460 0.357 0.000 1.283 123 Y HN 0.372 nan 8.280 nan 0.000 0.563 124 T N 5.049 119.932 114.554 0.550 0.000 2.928 124 T HA 0.236 4.586 4.350 0.000 0.000 0.296 124 T C -0.269 174.685 174.700 0.424 0.000 1.000 124 T CA -1.227 61.123 62.100 0.416 0.000 0.989 124 T CB 0.625 69.723 68.868 0.383 0.000 1.005 124 T HN 0.625 nan 8.240 nan 0.000 0.442 125 N N 2.400 121.277 118.700 0.295 0.000 2.366 125 N HA 0.145 4.885 4.740 0.000 0.000 0.277 125 N C 1.346 176.761 175.510 -0.159 0.000 1.275 125 N CA -0.817 52.344 53.050 0.184 0.000 0.964 125 N CB 0.556 39.111 38.487 0.112 0.000 1.167 125 N HN 0.663 nan 8.380 nan 0.000 0.568 126 R N -0.666 119.438 120.500 -0.659 0.000 2.148 126 R HA -0.007 4.333 4.340 0.000 0.000 0.227 126 R C 0.932 176.956 176.300 -0.460 0.000 1.103 126 R CA 1.386 56.824 56.100 -1.103 0.000 0.983 126 R CB -0.442 28.996 30.300 -1.436 0.000 0.874 126 R HN 0.571 nan 8.270 nan 0.000 0.451 127 S N -0.252 115.298 115.700 -0.250 0.000 2.481 127 S HA 0.100 4.571 4.470 0.000 0.000 0.231 127 S C 1.306 175.870 174.600 -0.060 0.000 0.996 127 S CA 0.789 58.916 58.200 -0.122 0.000 0.942 127 S CB 0.333 63.494 63.200 -0.065 0.000 0.768 127 S HN 0.747 nan 8.310 nan 0.000 0.520 128 G N 1.095 109.873 108.800 -0.036 0.000 2.148 128 G HA2 -0.210 3.750 3.960 0.000 0.000 0.203 128 G HA3 -0.210 3.750 3.960 0.000 0.000 0.203 128 G C 0.049 174.987 174.900 0.064 0.000 0.993 128 G CA -0.051 45.070 45.100 0.035 0.000 0.661 128 G HN 0.430 nan 8.290 nan 0.000 0.518 129 T N 1.645 116.245 114.554 0.077 0.000 2.814 129 T HA 0.492 4.842 4.350 0.000 0.000 0.297 129 T C 0.576 175.363 174.700 0.145 0.000 0.956 129 T CA -0.027 62.129 62.100 0.093 0.000 1.123 129 T CB 0.834 69.770 68.868 0.114 0.000 0.902 129 T HN 0.259 nan 8.240 nan 0.000 0.528 130 R N 3.353 123.918 120.500 0.108 0.000 2.248 130 R HA 0.240 4.580 4.340 0.000 0.000 0.328 130 R C 0.250 176.596 176.300 0.076 0.000 1.067 130 R CA -0.396 55.795 56.100 0.151 0.000 0.924 130 R CB -0.219 30.125 30.300 0.073 0.000 1.013 130 R HN 0.621 nan 8.270 nan 0.000 0.454 131 N N 1.481 120.300 118.700 0.199 0.000 2.426 131 N HA 0.106 4.846 4.740 0.000 0.000 0.275 131 N C 0.063 175.614 175.510 0.069 0.000 1.019 131 N CA -0.356 52.780 53.050 0.143 0.000 0.941 131 N CB 0.697 39.339 38.487 0.260 0.000 1.123 131 N HN 0.320 nan 8.380 nan 0.000 0.486 132 K N 1.945 122.261 120.400 -0.140 0.000 2.358 132 K HA 0.034 4.355 4.320 0.000 0.000 0.197 132 K C 0.546 177.226 176.600 0.134 0.000 1.025 132 K CA 0.083 56.172 56.287 -0.329 0.000 1.104 132 K CB 0.432 32.604 32.500 -0.547 0.000 0.855 132 K HN 0.654 nan 8.250 nan 0.000 0.531 133 E N 0.088 120.417 120.200 0.214 0.000 2.338 133 E HA -0.105 4.245 4.350 0.000 0.000 0.197 133 E C -0.748 176.130 176.600 0.462 0.000 1.007 133 E CA 0.816 57.386 56.400 0.284 0.000 0.849 133 E CB 0.268 30.134 29.700 0.276 0.000 0.774 133 E HN 0.114 nan 8.360 nan 0.000 0.506 134 Y N -1.107 119.396 120.300 0.338 0.000 2.583 134 Y HA 0.161 4.711 4.550 0.000 0.000 0.330 134 Y C -1.692 174.327 175.900 0.198 0.000 1.185 134 Y CA -1.126 57.160 58.100 0.310 0.000 1.107 134 Y CB 0.627 39.256 38.460 0.282 0.000 1.344 134 Y HN -0.273 nan 8.280 nan 0.000 0.463 135 L N 3.923 124.930 121.223 -0.359 0.000 2.367 135 L HA 0.255 4.595 4.340 0.000 0.000 0.275 135 L C 0.801 177.356 176.870 -0.525 0.000 1.129 135 L CA 0.438 55.038 54.840 -0.400 0.000 0.839 135 L CB 0.757 42.560 42.059 -0.427 0.000 1.133 135 L HN 0.751 nan 8.230 nan 0.000 0.453 136 T N 2.259 116.474 114.554 -0.565 0.000 2.946 136 T HA 0.013 4.363 4.350 0.000 0.000 0.311 136 T C 1.482 175.984 174.700 -0.330 0.000 1.063 136 T CA 0.372 62.004 62.100 -0.781 0.000 1.139 136 T CB 0.526 69.168 68.868 -0.376 0.000 0.994 136 T HN 0.520 nan 8.240 nan 0.000 0.547 137 V N 4.892 124.677 119.914 -0.215 0.000 2.660 137 V HA -0.006 4.114 4.120 0.000 0.000 0.257 137 V C 2.239 178.330 176.094 -0.005 0.000 1.088 137 V CA 2.636 64.867 62.300 -0.115 0.000 1.106 137 V CB -1.251 30.444 31.823 -0.213 0.000 0.686 137 V HN 1.061 nan 8.190 nan 0.000 0.481 138 G N -0.036 108.789 108.800 0.041 0.000 2.470 138 G HA2 -0.170 3.791 3.960 0.000 0.000 0.220 138 G HA3 -0.170 3.791 3.960 0.000 0.000 0.220 138 G C 1.374 176.197 174.900 -0.128 0.000 1.121 138 G CA 1.351 46.502 45.100 0.086 0.000 0.766 138 G HN 1.055 nan 8.290 nan 0.000 0.553 139 V N -2.515 117.284 119.914 -0.191 0.000 3.621 139 V HA 0.186 4.307 4.120 0.000 0.000 0.285 139 V C 1.577 177.604 176.094 -0.112 0.000 1.346 139 V CA 0.512 62.652 62.300 -0.267 0.000 1.104 139 V CB 0.222 31.915 31.823 -0.218 0.000 0.913 139 V HN -0.027 nan 8.190 nan 0.000 0.432 140 D N 3.033 123.399 120.400 -0.056 0.000 2.218 140 D HA -0.222 4.418 4.640 0.000 0.000 0.194 140 D C 1.144 177.412 176.300 -0.052 0.000 1.007 140 D CA 2.430 56.415 54.000 -0.025 0.000 0.879 140 D CB -0.277 40.569 40.800 0.077 0.000 0.918 140 D HN 0.729 nan 8.370 nan 0.000 0.449 141 N N -0.321 118.353 118.700 -0.043 0.000 2.365 141 N HA 0.074 4.814 4.740 0.000 0.000 0.257 141 N C -0.821 174.661 175.510 -0.046 0.000 1.287 141 N CA -0.188 52.842 53.050 -0.033 0.000 0.882 141 N CB 1.021 39.503 38.487 -0.008 0.000 1.250 141 N HN -0.115 nan 8.380 nan 0.000 0.507 142 E N 1.780 121.928 120.200 -0.087 0.000 2.081 142 E HA 0.172 4.522 4.350 0.000 0.000 0.281 142 E C -2.211 174.330 176.600 -0.098 0.000 0.986 142 E CA -2.245 54.075 56.400 -0.133 0.000 0.796 142 E CB 1.289 30.794 29.700 -0.324 0.000 1.085 142 E HN 0.124 nan 8.360 nan 0.000 0.398 143 P HA 0.081 nan 4.420 nan 0.000 0.228 143 P C 0.749 177.986 177.300 -0.104 0.000 1.748 143 P CA 0.223 63.302 63.100 -0.035 0.000 0.909 143 P CB -0.678 31.012 31.700 -0.016 0.000 1.882 144 I N -5.438 114.974 120.570 -0.263 0.000 3.956 144 I HA 0.272 4.442 4.170 0.000 0.000 0.333 144 I C -0.153 175.602 176.117 -0.603 0.000 1.302 144 I CA -0.219 60.806 61.300 -0.459 0.000 1.122 144 I CB -0.274 37.345 38.000 -0.635 0.000 1.013 144 I HN -0.249 nan 8.210 nan 0.000 0.405 145 F N 3.878 123.791 119.950 -0.061 0.000 2.395 145 F HA 0.448 4.975 4.527 -0.000 0.000 0.347 145 F C 0.389 176.238 175.800 0.083 0.000 1.157 145 F CA -0.639 57.368 58.000 0.011 0.000 1.272 145 F CB -0.650 38.436 39.000 0.144 0.000 1.607 145 F HN 0.136 nan 8.300 nan 0.000 0.571 146 H N 0.875 120.050 119.070 0.174 0.000 2.770 146 H HA -0.192 4.364 4.556 0.000 0.000 0.309 146 H C 1.502 176.865 175.328 0.058 0.000 1.206 146 H CA 0.789 56.889 56.048 0.086 0.000 1.147 146 H CB -1.185 28.603 29.762 0.043 0.000 1.422 146 H HN 0.918 nan 8.280 nan 0.000 0.420 147 G N -0.614 108.245 108.800 0.098 0.000 2.234 147 G HA2 -0.286 3.674 3.960 0.000 0.000 0.235 147 G HA3 -0.286 3.674 3.960 0.000 0.000 0.235 147 G C 0.453 175.404 174.900 0.085 0.000 0.997 147 G CA 0.267 45.412 45.100 0.075 0.000 0.623 147 G HN 0.518 nan 8.290 nan 0.000 0.514 148 R N 1.285 121.874 120.500 0.147 0.000 2.540 148 R HA 0.592 4.933 4.340 0.000 0.000 0.287 148 R C 0.929 177.343 176.300 0.189 0.000 0.980 148 R CA 0.180 56.365 56.100 0.142 0.000 0.966 148 R CB 1.110 31.506 30.300 0.160 0.000 1.106 148 R HN 0.382 nan 8.270 nan 0.000 0.480 149 T N -1.502 113.105 114.554 0.088 0.000 2.788 149 T HA 0.277 4.627 4.350 0.000 0.000 0.280 149 T C 1.316 175.969 174.700 -0.079 0.000 0.984 149 T CA -0.250 61.896 62.100 0.076 0.000 0.972 149 T CB 1.373 70.229 68.868 -0.020 0.000 1.039 149 T HN 0.588 nan 8.240 nan 0.000 0.530 150 A N 0.269 122.950 122.820 -0.231 0.000 1.930 150 A HA 0.103 4.423 4.320 0.000 0.000 0.217 150 A C 2.353 179.352 177.584 -0.975 0.000 1.175 150 A CA 1.026 52.594 52.037 -0.782 0.000 0.627 150 A CB -1.031 17.513 19.000 -0.759 0.000 0.815 150 A HN 0.855 nan 8.150 nan 0.000 0.443 151 I N -0.345 119.933 120.570 -0.487 0.000 2.286 151 I HA -0.271 3.899 4.170 0.000 0.000 0.248 151 I C 2.417 178.363 176.117 -0.286 0.000 1.115 151 I CA 1.574 62.677 61.300 -0.327 0.000 1.392 151 I CB -0.529 37.397 38.000 -0.123 0.000 1.065 151 I HN 0.439 nan 8.210 nan 0.000 0.418 152 E N 1.064 121.135 120.200 -0.215 0.000 2.085 152 E HA -0.217 4.134 4.350 0.000 0.000 0.194 152 E C 2.287 178.809 176.600 -0.131 0.000 0.994 152 E CA 1.318 57.648 56.400 -0.116 0.000 0.801 152 E CB -0.085 29.590 29.700 -0.041 0.000 0.743 152 E HN 0.498 nan 8.360 nan 0.000 0.453 153 I N 0.348 120.750 120.570 -0.279 0.000 2.163 153 I HA -0.292 3.878 4.170 0.000 0.000 0.243 153 I C 2.087 178.051 176.117 -0.254 0.000 1.085 153 I CA 1.208 62.371 61.300 -0.228 0.000 1.347 153 I CB -0.404 37.319 38.000 -0.462 0.000 1.044 153 I HN 0.142 nan 8.210 nan 0.000 0.408 154 Y N 0.281 120.262 120.300 -0.531 0.000 2.200 154 Y HA -0.191 4.358 4.550 -0.000 0.000 0.290 154 Y C 3.027 178.794 175.900 -0.220 0.000 1.137 154 Y CA 1.128 58.748 58.100 -0.801 0.000 1.163 154 Y CB -1.305 36.475 38.460 -1.133 0.000 0.988 154 Y HN 0.110 nan 8.280 nan 0.000 0.518 155 S N -0.132 115.556 115.700 -0.019 0.000 2.356 155 S HA -0.180 4.290 4.470 0.000 0.000 0.223 155 S C 1.772 176.424 174.600 0.087 0.000 1.032 155 S CA 1.633 59.854 58.200 0.036 0.000 1.005 155 S CB -0.388 62.810 63.200 -0.003 0.000 0.867 155 S HN 0.396 nan 8.310 nan 0.000 0.449 156 D N -0.271 120.203 120.400 0.122 0.000 2.123 156 D HA -0.105 4.535 4.640 0.000 0.000 0.196 156 D C 1.587 178.013 176.300 0.210 0.000 0.992 156 D CA 1.227 55.335 54.000 0.181 0.000 0.833 156 D CB -0.519 40.451 40.800 0.283 0.000 0.954 156 D HN 0.624 nan 8.370 nan 0.000 0.455 157 Y N 0.614 121.024 120.300 0.183 0.000 2.224 157 Y HA -0.144 4.406 4.550 -0.000 0.000 0.289 157 Y C 2.340 178.352 175.900 0.186 0.000 1.146 157 Y CA 1.385 59.621 58.100 0.226 0.000 1.182 157 Y CB -0.117 38.631 38.460 0.480 0.000 0.983 157 Y HN -0.112 nan 8.280 nan 0.000 0.524 158 M N -0.309 119.494 119.600 0.339 0.000 2.132 158 M HA -0.194 4.286 4.480 0.000 0.000 0.263 158 M C 2.144 178.333 176.300 -0.185 0.000 1.065 158 M CA 1.712 57.085 55.300 0.122 0.000 1.122 158 M CB -0.186 32.513 32.600 0.164 0.000 1.365 158 M HN 0.077 nan 8.290 nan 0.000 0.411 159 K N -0.243 120.066 120.400 -0.153 0.000 2.009 159 K HA -0.165 4.155 4.320 0.000 0.000 0.210 159 K C 2.212 178.687 176.600 -0.208 0.000 1.049 159 K CA 1.863 58.032 56.287 -0.197 0.000 0.929 159 K CB -0.373 32.074 32.500 -0.089 0.000 0.714 159 K HN 0.160 nan 8.250 nan 0.000 0.440 160 S N 0.126 115.711 115.700 -0.193 0.000 2.374 160 S HA -0.209 4.261 4.470 0.000 0.000 0.227 160 S C 1.790 176.076 174.600 -0.523 0.000 1.037 160 S CA 1.339 59.386 58.200 -0.256 0.000 1.024 160 S CB -0.380 62.581 63.200 -0.398 0.000 0.861 160 S HN 0.355 nan 8.310 nan 0.000 0.456 161 F N 2.848 122.323 119.950 -0.791 0.000 2.075 161 F HA -0.007 4.519 4.527 -0.000 0.000 0.297 161 F C 2.599 178.045 175.800 -0.590 0.000 1.113 161 F CA 2.011 59.359 58.000 -1.087 0.000 1.218 161 F CB -0.560 38.029 39.000 -0.684 0.000 0.984 161 F HN 0.110 nan 8.300 nan 0.000 0.472 162 R N 0.724 121.056 120.500 -0.280 0.000 2.096 162 R HA -0.218 4.122 4.340 0.000 0.000 0.240 162 R C 2.035 178.167 176.300 -0.279 0.000 1.139 162 R CA 2.413 58.363 56.100 -0.249 0.000 0.952 162 R CB -0.549 29.501 30.300 -0.417 0.000 0.854 162 R HN 0.459 nan 8.270 nan 0.000 0.436 163 E N -0.091 119.934 120.200 -0.293 0.000 2.028 163 E HA -0.076 4.274 4.350 0.000 0.000 0.190 163 E C 1.758 178.200 176.600 -0.262 0.000 0.984 163 E CA 1.003 57.270 56.400 -0.221 0.000 0.800 163 E CB -0.145 29.462 29.700 -0.154 0.000 0.758 163 E HN 0.421 nan 8.360 nan 0.000 0.448 164 N N 0.136 118.598 118.700 -0.396 0.000 2.573 164 N HA -0.068 4.672 4.740 0.000 0.000 0.187 164 N C 0.712 176.003 175.510 -0.366 0.000 1.107 164 N CA 0.778 53.600 53.050 -0.380 0.000 0.918 164 N CB 0.245 38.444 38.487 -0.480 0.000 0.966 164 N HN 0.206 nan 8.380 nan 0.000 0.448 165 M N -0.524 118.820 119.600 -0.427 0.000 2.504 165 M HA 0.166 4.647 4.480 0.000 0.000 0.370 165 M C 1.246 177.463 176.300 -0.139 0.000 1.110 165 M CA 0.112 55.272 55.300 -0.234 0.000 0.938 165 M CB 0.009 32.330 32.600 -0.466 0.000 1.460 165 M HN -0.096 nan 8.290 nan 0.000 0.535 166 S N 1.659 117.260 115.700 -0.166 0.000 2.387 166 S HA -0.192 4.278 4.470 0.000 0.000 0.230 166 S C 1.503 176.035 174.600 -0.113 0.000 1.035 166 S CA 1.929 60.066 58.200 -0.106 0.000 1.014 166 S CB -0.608 62.534 63.200 -0.097 0.000 0.836 166 S HN 0.599 nan 8.310 nan 0.000 0.466 167 D N 1.931 122.207 120.400 -0.206 0.000 2.106 167 D HA -0.198 4.442 4.640 0.000 0.000 0.191 167 D C 1.517 177.659 176.300 -0.264 0.000 0.997 167 D CA 1.219 55.041 54.000 -0.297 0.000 0.834 167 D CB -0.908 39.629 40.800 -0.438 0.000 0.956 167 D HN 0.446 nan 8.370 nan 0.000 0.448 168 F N 0.552 120.493 119.950 -0.015 0.000 2.234 168 F HA 0.089 4.616 4.527 -0.000 0.000 0.299 168 F C 2.580 178.358 175.800 -0.036 0.000 1.087 168 F CA 0.402 58.396 58.000 -0.011 0.000 1.340 168 F CB -0.579 38.423 39.000 0.005 0.000 1.031 168 F HN -0.067 nan 8.300 nan 0.000 0.500 169 L N -0.395 120.897 121.223 0.116 0.000 2.005 169 L HA -0.178 4.162 4.340 0.000 0.000 0.207 169 L C 2.411 179.306 176.870 0.042 0.000 1.072 169 L CA 1.419 56.302 54.840 0.072 0.000 0.744 169 L CB -0.702 41.404 42.059 0.079 0.000 0.895 169 L HN 0.046 nan 8.230 nan 0.000 0.433 170 E N -0.080 120.127 120.200 0.012 0.000 2.097 170 E HA -0.252 4.098 4.350 0.000 0.000 0.196 170 E C 2.117 178.722 176.600 0.008 0.000 1.000 170 E CA 1.734 58.133 56.400 -0.001 0.000 0.804 170 E CB -0.048 29.634 29.700 -0.029 0.000 0.740 170 E HN 0.485 nan 8.360 nan 0.000 0.454 171 S N -0.968 114.743 115.700 0.018 0.000 2.607 171 S HA 0.080 4.551 4.470 0.000 0.000 0.224 171 S C 1.447 176.081 174.600 0.057 0.000 0.969 171 S CA 0.495 58.718 58.200 0.038 0.000 0.927 171 S CB 0.310 63.539 63.200 0.049 0.000 0.772 171 S HN 0.410 nan 8.310 nan 0.000 0.533 172 G N 0.770 109.602 108.800 0.053 0.000 2.160 172 G HA2 -0.262 3.698 3.960 0.000 0.000 0.251 172 G HA3 -0.262 3.698 3.960 0.000 0.000 0.251 172 G C 0.369 175.301 174.900 0.054 0.000 1.008 172 G CA 0.438 45.565 45.100 0.045 0.000 0.724 172 G HN 0.657 nan 8.290 nan 0.000 0.514 173 L N 0.054 121.319 121.223 0.070 0.000 2.044 173 L HA 0.396 4.737 4.340 0.000 0.000 0.205 173 L C 1.616 178.469 176.870 -0.028 0.000 1.075 173 L CA 1.311 56.175 54.840 0.041 0.000 0.747 173 L CB -0.007 42.087 42.059 0.060 0.000 0.903 173 L HN 0.369 nan 8.230 nan 0.000 0.435 174 I N 0.578 121.113 120.570 -0.058 0.000 2.347 174 I HA 0.001 4.172 4.170 0.000 0.000 0.294 174 I C 0.912 176.992 176.117 -0.061 0.000 1.090 174 I CA -0.249 60.987 61.300 -0.107 0.000 1.314 174 I CB 0.909 38.839 38.000 -0.117 0.000 1.423 174 I HN 0.186 nan 8.210 nan 0.000 0.503 175 I N 4.731 125.266 120.570 -0.059 0.000 2.585 175 I HA -0.019 4.152 4.170 0.000 0.000 0.254 175 I C 0.553 176.634 176.117 -0.059 0.000 1.129 175 I CA 1.002 62.288 61.300 -0.023 0.000 1.455 175 I CB -0.546 37.463 38.000 0.015 0.000 1.111 175 I HN 0.716 nan 8.210 nan 0.000 0.433 176 D N -1.078 119.246 120.400 -0.125 0.000 2.655 176 D HA 0.332 4.972 4.640 0.000 0.000 0.229 176 D C -0.955 175.212 176.300 -0.222 0.000 1.229 176 D CA -0.465 53.444 54.000 -0.153 0.000 0.807 176 D CB 1.327 42.074 40.800 -0.089 0.000 1.514 176 D HN -0.198 nan 8.370 nan 0.000 0.444 177 I N 1.085 121.483 120.570 -0.287 0.000 2.354 177 I HA 0.307 4.477 4.170 0.000 0.000 0.286 177 I C -0.289 175.679 176.117 -0.250 0.000 1.007 177 I CA -0.542 60.542 61.300 -0.359 0.000 1.167 177 I CB 1.051 38.651 38.000 -0.666 0.000 1.320 177 I HN 0.586 nan 8.210 nan 0.000 0.458 178 E N 5.182 125.257 120.200 -0.208 0.000 2.152 178 E HA 0.233 4.583 4.350 0.000 0.000 0.285 178 E C -0.692 175.823 176.600 -0.141 0.000 1.043 178 E CA -0.319 55.990 56.400 -0.151 0.000 0.839 178 E CB 1.462 31.082 29.700 -0.132 0.000 1.069 178 E HN 0.434 nan 8.360 nan 0.000 0.399 179 V N 5.085 124.937 119.914 -0.103 0.000 2.368 179 V HA 0.583 4.703 4.120 0.000 0.000 0.266 179 V C 0.401 176.467 176.094 -0.047 0.000 1.045 179 V CA -0.140 62.123 62.300 -0.061 0.000 0.899 179 V CB 0.602 32.422 31.823 -0.006 0.000 1.006 179 V HN 0.720 nan 8.190 nan 0.000 0.470 180 G N 5.928 114.708 108.800 -0.033 0.000 2.313 180 G HA2 0.361 4.322 3.960 0.000 0.000 0.250 180 G HA3 0.361 4.322 3.960 0.000 0.000 0.250 180 G C 0.187 175.119 174.900 0.054 0.000 1.281 180 G CA -0.339 44.769 45.100 0.014 0.000 0.917 180 G HN 0.709 nan 8.290 nan 0.000 0.501 181 L N 1.844 123.038 121.223 -0.049 0.000 2.920 181 L HA 0.406 4.746 4.340 0.000 0.000 0.257 181 L C 1.203 177.924 176.870 -0.248 0.000 1.150 181 L CA 0.919 55.744 54.840 -0.026 0.000 0.959 181 L CB -0.149 41.894 42.059 -0.027 0.000 1.321 181 L HN 0.803 nan 8.230 nan 0.000 0.555 182 G N -0.914 107.432 108.800 -0.755 0.000 2.428 182 G HA2 0.388 4.348 3.960 0.000 0.000 0.305 182 G HA3 0.388 4.348 3.960 0.000 0.000 0.305 182 G C -3.028 171.362 174.900 -0.850 0.000 1.260 182 G CA -0.556 43.739 45.100 -1.341 0.000 0.853 182 G HN -0.283 nan 8.290 nan 0.000 0.480 183 P HA 0.305 nan 4.420 nan 0.000 0.263 183 P C 0.715 177.780 177.300 -0.391 0.000 1.175 183 P CA 1.785 64.737 63.100 -0.247 0.000 0.761 183 P CB 0.987 32.586 31.700 -0.168 0.000 0.794 184 A N 3.051 125.574 122.820 -0.496 0.000 2.829 184 A HA -0.108 4.212 4.320 0.000 0.000 0.267 184 A C 1.522 178.627 177.584 -0.798 0.000 1.370 184 A CA 1.727 53.431 52.037 -0.555 0.000 0.900 184 A CB -2.527 16.355 19.000 -0.197 0.000 1.044 184 A HN 1.231 nan 8.150 nan 0.000 0.691 185 G N -1.999 106.088 108.800 -1.188 0.000 2.155 185 G HA2 -0.264 3.697 3.960 0.000 0.000 0.257 185 G HA3 -0.264 3.697 3.960 0.000 0.000 0.257 185 G C -0.141 174.616 174.900 -0.238 0.000 0.983 185 G CA 1.136 45.964 45.100 -0.454 0.000 0.676 185 G HN 1.206 nan 8.290 nan 0.000 0.528 186 E N -0.716 119.330 120.200 -0.257 0.000 2.216 186 E HA 0.503 4.853 4.350 0.000 0.000 0.279 186 E C 0.162 176.693 176.600 -0.116 0.000 0.997 186 E CA -1.045 55.286 56.400 -0.116 0.000 0.817 186 E CB 1.214 30.876 29.700 -0.063 0.000 1.096 186 E HN 0.144 nan 8.360 nan 0.000 0.393 187 L N 5.824 127.043 121.223 -0.007 0.000 2.451 187 L HA 0.132 4.472 4.340 0.000 0.000 0.272 187 L C -0.398 176.478 176.870 0.009 0.000 1.258 187 L CA 0.865 55.709 54.840 0.007 0.000 1.132 187 L CB -1.158 40.952 42.059 0.086 0.000 1.361 187 L HN 0.526 nan 8.230 nan 0.000 0.438 188 R N 1.514 121.881 120.500 -0.222 0.000 2.764 188 R HA 0.419 4.759 4.340 0.000 0.000 0.276 188 R C -1.459 174.547 176.300 -0.490 0.000 1.021 188 R CA -1.026 54.838 56.100 -0.392 0.000 0.870 188 R CB 0.490 30.620 30.300 -0.282 0.000 1.293 188 R HN 0.045 nan 8.270 nan 0.000 0.469 189 Y N 0.110 120.159 120.300 -0.418 0.000 2.354 189 Y HA 0.396 4.946 4.550 0.000 0.000 0.322 189 Y C -1.696 173.977 175.900 -0.379 0.000 1.253 189 Y CA -2.355 55.435 58.100 -0.518 0.000 1.272 189 Y CB 1.238 39.420 38.460 -0.463 0.000 1.255 189 Y HN 0.424 nan 8.280 nan 0.000 0.500 190 P HA 0.029 nan 4.420 nan 0.000 0.230 190 P C 0.222 177.467 177.300 -0.092 0.000 1.791 190 P CA 0.216 63.226 63.100 -0.151 0.000 1.020 190 P CB -0.258 31.455 31.700 0.022 0.000 1.977 191 S N -0.026 115.627 115.700 -0.079 0.000 2.496 191 S HA -0.070 4.400 4.470 0.000 0.000 0.224 191 S C 0.577 175.240 174.600 0.105 0.000 0.996 191 S CA 0.100 58.364 58.200 0.107 0.000 0.927 191 S CB -0.858 62.438 63.200 0.159 0.000 0.774 191 S HN 0.328 nan 8.310 nan 0.000 0.524 192 Y N 0.268 120.355 120.300 -0.355 0.000 2.748 192 Y HA 0.715 5.265 4.550 0.001 0.000 0.359 192 Y C -3.420 172.137 175.900 -0.573 0.000 1.030 192 Y CA -4.166 53.397 58.100 -0.895 0.000 1.169 192 Y CB 0.046 37.354 38.460 -1.919 0.000 1.127 192 Y HN -0.032 nan 8.280 nan 0.000 0.644 193 P HA 0.204 nan 4.420 nan 0.000 0.288 193 P C 0.496 177.767 177.300 -0.050 0.000 1.363 193 P CA -0.288 62.679 63.100 -0.222 0.000 0.837 193 P CB 1.988 33.560 31.700 -0.213 0.000 0.981 194 Q N 2.949 122.804 119.800 0.092 0.000 2.173 194 Q HA -0.217 4.123 4.340 0.000 0.000 0.208 194 Q C 1.617 177.654 176.000 0.061 0.000 0.989 194 Q CA 2.555 58.460 55.803 0.171 0.000 0.872 194 Q CB -0.374 28.454 28.738 0.151 0.000 0.909 194 Q HN 0.483 nan 8.270 nan 0.000 0.420 195 S N -1.025 114.682 115.700 0.010 0.000 2.555 195 S HA -0.067 4.403 4.470 0.000 0.000 0.230 195 S C 1.226 175.817 174.600 -0.015 0.000 0.978 195 S CA 0.620 58.818 58.200 -0.002 0.000 0.934 195 S CB 0.144 63.339 63.200 -0.008 0.000 0.766 195 S HN 0.416 nan 8.310 nan 0.000 0.533 196 Q N -0.145 119.623 119.800 -0.053 0.000 2.171 196 Q HA 0.358 4.698 4.340 0.000 0.000 0.218 196 Q C 1.106 177.085 176.000 -0.035 0.000 0.822 196 Q CA 0.271 56.034 55.803 -0.066 0.000 0.987 196 Q CB 1.003 29.646 28.738 -0.158 0.000 1.144 196 Q HN 0.697 nan 8.270 nan 0.000 0.494 197 G N 0.765 109.563 108.800 -0.003 0.000 2.259 197 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 197 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 197 G C -0.224 174.704 174.900 0.046 0.000 1.001 197 G CA -0.301 44.818 45.100 0.031 0.000 0.627 197 G HN 0.423 nan 8.290 nan 0.000 0.501 198 W N 3.119 124.328 121.300 -0.152 0.000 2.551 198 W HA 0.409 5.069 4.660 -0.000 0.000 0.336 198 W C 0.483 177.007 176.519 0.008 0.000 1.158 198 W CA 1.197 58.506 57.345 -0.060 0.000 1.258 198 W CB 0.294 29.696 29.460 -0.096 0.000 1.157 198 W HN 0.354 nan 8.180 nan 0.000 0.562 199 E N 4.931 124.633 120.200 -0.831 0.000 2.281 199 E HA 0.160 4.510 4.350 0.000 0.000 0.262 199 E C 0.429 175.996 176.600 -1.722 0.000 0.933 199 E CA -1.071 54.768 56.400 -0.936 0.000 0.809 199 E CB 1.232 30.660 29.700 -0.452 0.000 1.242 199 E HN 0.414 nan 8.360 nan 0.000 0.418 200 F N 4.027 123.199 119.950 -1.298 0.000 2.024 200 F HA -0.110 4.417 4.527 0.000 0.000 0.301 200 F C -1.187 174.058 175.800 -0.924 0.000 1.256 200 F CA 1.187 58.459 58.000 -1.214 0.000 1.205 200 F CB -1.191 37.401 39.000 -0.679 0.000 0.943 200 F HN 0.393 nan 8.300 nan 0.000 0.529 201 P HA -0.091 nan 4.420 nan 0.000 0.301 201 P C -0.537 176.544 177.300 -0.364 0.000 1.445 201 P CA 0.675 62.975 63.100 -1.332 0.000 0.741 201 P CB -0.507 30.691 31.700 -0.837 0.000 1.426 202 R N 0.411 120.751 120.500 -0.267 0.000 2.428 202 R HA 0.263 4.604 4.340 0.000 0.000 0.294 202 R C 1.794 178.522 176.300 0.713 0.000 1.000 202 R CA -1.006 55.197 56.100 0.172 0.000 0.960 202 R CB -0.088 30.103 30.300 -0.183 0.000 1.076 202 R HN 0.109 nan 8.270 nan 0.000 0.475 203 I N -0.685 120.165 120.570 0.466 0.000 2.394 203 I HA 0.134 4.304 4.170 0.000 0.000 0.251 203 I C 0.920 177.176 176.117 0.232 0.000 1.136 203 I CA 1.036 62.472 61.300 0.226 0.000 1.425 203 I CB -0.293 37.545 38.000 -0.269 0.000 1.079 203 I HN 0.637 nan 8.210 nan 0.000 0.425 204 G N 1.116 110.156 108.800 0.401 0.000 2.756 204 G HA2 -0.151 3.809 3.960 0.000 0.000 0.678 204 G HA3 -0.151 3.809 3.960 0.000 0.000 0.678 204 G C -0.888 174.082 174.900 0.117 0.000 1.349 204 G CA -0.327 45.040 45.100 0.444 0.000 0.847 204 G HN 0.601 nan 8.290 nan 0.000 0.548 205 E N -0.886 119.383 120.200 0.116 0.000 2.277 205 E HA 0.609 4.960 4.350 0.000 0.000 0.266 205 E C -0.607 175.941 176.600 -0.088 0.000 0.901 205 E CA -0.853 55.434 56.400 -0.187 0.000 0.782 205 E CB 1.409 30.834 29.700 -0.459 0.000 1.228 205 E HN 0.311 nan 8.360 nan 0.000 0.424 206 F N 1.420 121.366 119.950 -0.005 0.000 2.506 206 F HA 0.038 4.565 4.527 0.000 0.000 0.351 206 F C 1.251 177.124 175.800 0.120 0.000 1.136 206 F CA 0.089 58.054 58.000 -0.059 0.000 1.298 206 F CB 0.539 39.363 39.000 -0.294 0.000 1.145 206 F HN 0.210 nan 8.300 nan 0.000 0.593 207 Q N 2.523 122.523 119.800 0.333 0.000 2.462 207 Q HA 0.199 4.539 4.340 0.000 0.000 0.395 207 Q C -0.092 176.117 176.000 0.348 0.000 0.911 207 Q CA 0.042 56.037 55.803 0.319 0.000 1.112 207 Q CB 0.661 29.483 28.738 0.141 0.000 1.350 207 Q HN 0.787 nan 8.270 nan 0.000 0.407 208 C N -2.215 117.225 119.300 0.232 0.000 2.647 208 C HA 0.425 4.885 4.460 0.000 0.000 0.296 208 C C 0.985 175.968 174.990 -0.013 0.000 1.403 208 C CA -0.657 58.473 59.018 0.187 0.000 1.781 208 C CB -1.718 26.178 27.740 0.259 0.000 2.464 208 C HN 0.360 nan 8.230 nan 0.000 0.559 209 Y N 2.173 122.635 120.300 0.270 0.000 2.482 209 Y HA 0.128 4.678 4.550 0.000 0.000 0.270 209 Y C 1.154 177.178 175.900 0.206 0.000 1.152 209 Y CA -0.105 58.111 58.100 0.192 0.000 1.292 209 Y CB -0.260 38.275 38.460 0.126 0.000 1.070 209 Y HN 0.515 nan 8.280 nan 0.000 0.528 210 D N 0.218 120.833 120.400 0.358 0.000 2.400 210 D HA -0.017 4.623 4.640 0.000 0.000 0.238 210 D C 1.110 177.527 176.300 0.195 0.000 1.157 210 D CA -0.306 53.869 54.000 0.292 0.000 0.889 210 D CB 0.808 41.815 40.800 0.345 0.000 1.199 210 D HN 0.266 nan 8.370 nan 0.000 0.436 211 K N 0.285 120.709 120.400 0.041 0.000 2.218 211 K HA -0.309 4.011 4.320 0.000 0.000 0.205 211 K C 1.269 177.822 176.600 -0.078 0.000 1.046 211 K CA 1.377 57.605 56.287 -0.097 0.000 0.933 211 K CB -0.584 31.753 32.500 -0.273 0.000 0.728 211 K HN 0.535 nan 8.250 nan 0.000 0.454 212 Y N 1.244 121.635 120.300 0.153 0.000 2.184 212 Y HA 0.016 4.566 4.550 0.000 0.000 0.290 212 Y C 2.235 178.273 175.900 0.230 0.000 1.129 212 Y CA 0.810 59.004 58.100 0.157 0.000 1.144 212 Y CB -0.362 38.171 38.460 0.122 0.000 0.995 212 Y HN -0.107 nan 8.280 nan 0.000 0.513 213 L N 0.095 121.581 121.223 0.437 0.000 2.046 213 L HA -0.233 4.107 4.340 0.000 0.000 0.208 213 L C 2.531 179.675 176.870 0.457 0.000 1.077 213 L CA 1.540 56.697 54.840 0.528 0.000 0.747 213 L CB -0.478 41.915 42.059 0.557 0.000 0.896 213 L HN 0.193 nan 8.230 nan 0.000 0.432 214 K N 0.235 120.795 120.400 0.268 0.000 2.057 214 K HA -0.187 4.133 4.320 0.000 0.000 0.207 214 K C 2.076 178.785 176.600 0.182 0.000 1.049 214 K CA 1.396 57.784 56.287 0.168 0.000 0.931 214 K CB -0.034 32.540 32.500 0.122 0.000 0.714 214 K HN 0.287 nan 8.250 nan 0.000 0.440 215 A N 0.858 123.781 122.820 0.172 0.000 1.968 215 A HA -0.162 4.158 4.320 0.000 0.000 0.217 215 A C 1.708 179.392 177.584 0.168 0.000 1.169 215 A CA 1.796 53.914 52.037 0.135 0.000 0.638 215 A CB -0.451 18.612 19.000 0.106 0.000 0.812 215 A HN 0.448 nan 8.150 nan 0.000 0.446 216 D N -1.109 119.457 120.400 0.277 0.000 2.084 216 D HA -0.167 4.473 4.640 0.000 0.000 0.194 216 D C 1.634 178.095 176.300 0.269 0.000 0.990 216 D CA 1.461 55.675 54.000 0.357 0.000 0.826 216 D CB -0.286 40.863 40.800 0.582 0.000 0.971 216 D HN 0.295 nan 8.370 nan 0.000 0.453 217 F N 1.711 121.606 119.950 -0.092 0.000 2.065 217 F HA -0.165 4.363 4.527 0.001 0.000 0.298 217 F C 1.966 177.619 175.800 -0.245 0.000 1.112 217 F CA 1.638 59.261 58.000 -0.629 0.000 1.212 217 F CB -0.242 38.211 39.000 -0.913 0.000 0.975 217 F HN -0.082 nan 8.300 nan 0.000 0.476 218 K N 0.087 120.357 120.400 -0.217 0.000 2.211 218 K HA -0.049 4.272 4.320 0.000 0.000 0.203 218 K C 2.244 178.714 176.600 -0.217 0.000 1.050 218 K CA 1.044 57.157 56.287 -0.289 0.000 0.945 218 K CB -0.580 31.872 32.500 -0.081 0.000 0.732 218 K HN 0.368 nan 8.250 nan 0.000 0.451 219 A N 1.759 124.522 122.820 -0.096 0.000 1.929 219 A HA -0.014 4.306 4.320 0.000 0.000 0.216 219 A C 2.415 179.962 177.584 -0.061 0.000 1.176 219 A CA 1.564 53.572 52.037 -0.049 0.000 0.628 219 A CB -0.440 18.580 19.000 0.033 0.000 0.816 219 A HN 0.297 nan 8.150 nan 0.000 0.444 220 A N 0.082 122.871 122.820 -0.052 0.000 1.873 220 A HA 0.021 4.341 4.320 0.000 0.000 0.215 220 A C 2.317 179.873 177.584 -0.046 0.000 1.186 220 A CA 2.075 54.146 52.037 0.057 0.000 0.616 220 A CB -1.252 17.873 19.000 0.209 0.000 0.823 220 A HN 1.078 nan 8.150 nan 0.000 0.442 221 V N -2.070 117.628 119.914 -0.360 0.000 2.407 221 V HA -0.098 4.022 4.120 0.000 0.000 0.248 221 V C 2.558 178.401 176.094 -0.418 0.000 1.055 221 V CA 1.833 63.811 62.300 -0.537 0.000 1.049 221 V CB -1.655 29.797 31.823 -0.617 0.000 0.662 221 V HN 0.504 nan 8.190 nan 0.000 0.455 222 A N 0.557 123.193 122.820 -0.307 0.000 1.940 222 A HA -0.178 4.143 4.320 0.000 0.000 0.219 222 A C 2.441 179.907 177.584 -0.196 0.000 1.176 222 A CA 2.024 53.915 52.037 -0.244 0.000 0.631 222 A CB -0.606 18.291 19.000 -0.172 0.000 0.814 222 A HN 0.580 nan 8.150 nan 0.000 0.446 223 R N -0.853 119.572 120.500 -0.125 0.000 2.148 223 R HA 0.025 4.366 4.340 0.000 0.000 0.223 223 R C 2.169 178.423 176.300 -0.076 0.000 1.088 223 R CA 0.925 56.986 56.100 -0.064 0.000 0.985 223 R CB -0.289 30.021 30.300 0.017 0.000 0.880 223 R HN 0.496 nan 8.270 nan 0.000 0.451 224 A N -0.139 122.607 122.820 -0.124 0.000 2.206 224 A HA 0.160 4.480 4.320 0.000 0.000 0.211 224 A C 1.356 178.801 177.584 -0.233 0.000 1.158 224 A CA 1.018 52.981 52.037 -0.123 0.000 0.761 224 A CB 0.045 18.904 19.000 -0.234 0.000 0.801 224 A HN 0.451 nan 8.150 nan 0.000 0.473 225 G N -1.824 106.757 108.800 -0.364 0.000 2.154 225 G HA2 -0.139 3.821 3.960 0.000 0.000 0.186 225 G HA3 -0.139 3.821 3.960 0.000 0.000 0.186 225 G C -0.061 174.255 174.900 -0.974 0.000 1.000 225 G CA 0.134 44.906 45.100 -0.547 0.000 0.664 225 G HN 0.663 nan 8.290 nan 0.000 0.513 226 H N -0.294 118.324 119.070 -0.754 0.000 2.439 226 H HA 0.210 4.766 4.556 0.000 0.000 0.228 226 H C -2.067 172.811 175.328 -0.751 0.000 1.423 226 H CA -0.770 54.660 56.048 -1.029 0.000 1.386 226 H CB 1.600 29.949 29.762 -2.354 0.000 1.641 226 H HN 0.151 nan 8.280 nan 0.000 0.508 227 P HA -0.192 nan 4.420 nan 0.000 0.220 227 P C 1.557 178.748 177.300 -0.182 0.000 1.144 227 P CA 1.203 64.143 63.100 -0.266 0.000 0.800 227 P CB 0.382 31.960 31.700 -0.203 0.000 0.772 228 E N -1.812 118.288 120.200 -0.167 0.000 2.435 228 E HA -0.110 4.240 4.350 0.000 0.000 0.195 228 E C 0.195 176.860 176.600 0.109 0.000 1.029 228 E CA 0.061 56.440 56.400 -0.034 0.000 0.865 228 E CB -0.647 29.038 29.700 -0.024 0.000 0.833 228 E HN 0.150 nan 8.360 nan 0.000 0.510 229 W N 2.370 123.622 121.300 -0.081 0.000 2.223 229 W HA 0.172 4.832 4.660 0.000 0.000 0.334 229 W C 0.862 177.382 176.519 0.002 0.000 1.334 229 W CA -0.289 57.015 57.345 -0.070 0.000 1.246 229 W CB 0.291 29.660 29.460 -0.152 0.000 1.184 229 W HN -0.063 nan 8.180 nan 0.000 0.563 230 E N 1.478 121.857 120.200 0.299 0.000 2.299 230 E HA 0.437 4.787 4.350 0.000 0.000 0.260 230 E C -0.404 176.269 176.600 0.122 0.000 0.944 230 E CA -1.181 55.365 56.400 0.243 0.000 0.815 230 E CB 1.641 31.401 29.700 0.100 0.000 1.252 230 E HN 0.214 nan 8.360 nan 0.000 0.418 231 L N 2.244 123.394 121.223 -0.122 0.000 2.452 231 L HA 0.192 4.533 4.340 0.000 0.000 0.267 231 L C -1.889 174.703 176.870 -0.464 0.000 1.188 231 L CA -1.689 52.789 54.840 -0.603 0.000 0.821 231 L CB -0.220 41.428 42.059 -0.684 0.000 1.102 231 L HN 0.188 nan 8.230 nan 0.000 0.470 232 P HA -0.071 nan 4.420 nan 0.000 0.260 232 P C -0.624 176.538 177.300 -0.230 0.000 1.172 232 P CA 0.256 63.020 63.100 -0.561 0.000 0.760 232 P CB 0.303 31.411 31.700 -0.986 0.000 0.773 233 D N 0.800 121.113 120.400 -0.145 0.000 2.520 233 D HA -0.020 4.620 4.640 0.000 0.000 0.223 233 D C -0.097 176.164 176.300 -0.066 0.000 1.186 233 D CA 0.064 54.012 54.000 -0.086 0.000 0.821 233 D CB -0.179 40.586 40.800 -0.058 0.000 1.072 233 D HN 0.248 nan 8.370 nan 0.000 0.518 234 D N 0.231 120.602 120.400 -0.048 0.000 2.501 234 D HA 0.302 4.942 4.640 0.000 0.000 0.224 234 D C 1.242 177.545 176.300 0.005 0.000 1.202 234 D CA -0.253 53.741 54.000 -0.010 0.000 0.829 234 D CB 0.299 41.111 40.800 0.019 0.000 1.023 234 D HN 0.177 nan 8.370 nan 0.000 0.499 235 A N 0.401 123.184 122.820 -0.063 0.000 2.178 235 A HA 0.566 4.886 4.320 0.000 0.000 0.211 235 A C 1.439 179.029 177.584 0.009 0.000 1.157 235 A CA 0.743 52.742 52.037 -0.063 0.000 0.780 235 A CB -0.310 18.575 19.000 -0.192 0.000 0.828 235 A HN 0.578 nan 8.150 nan 0.000 0.476 236 G N -0.965 107.812 108.800 -0.038 0.000 2.512 236 G HA2 -0.095 3.866 3.960 0.000 0.000 0.210 236 G HA3 -0.095 3.866 3.960 0.000 0.000 0.210 236 G C -0.495 174.339 174.900 -0.110 0.000 1.295 236 G CA -0.165 44.908 45.100 -0.045 0.000 0.934 236 G HN 0.505 nan 8.290 nan 0.000 0.554 237 K N -1.124 119.218 120.400 -0.097 0.000 2.350 237 K HA 0.615 4.935 4.320 0.000 0.000 0.241 237 K C 0.853 177.408 176.600 -0.076 0.000 0.994 237 K CA -0.938 55.254 56.287 -0.158 0.000 0.839 237 K CB 1.427 33.872 32.500 -0.092 0.000 1.244 237 K HN 0.416 nan 8.250 nan 0.000 0.443 238 Y N 0.844 121.205 120.300 0.102 0.000 2.062 238 Y HA -0.314 4.236 4.550 0.001 0.000 0.273 238 Y C 1.319 177.342 175.900 0.205 0.000 1.206 238 Y CA 1.990 60.227 58.100 0.227 0.000 1.125 238 Y CB -0.570 38.085 38.460 0.325 0.000 0.951 238 Y HN 0.627 nan 8.280 nan 0.000 0.501 239 N N -0.148 118.703 118.700 0.252 0.000 2.434 239 N HA -0.023 4.717 4.740 0.000 0.000 0.196 239 N C -0.345 175.191 175.510 0.042 0.000 1.183 239 N CA -0.023 53.076 53.050 0.082 0.000 0.849 239 N CB -0.004 38.483 38.487 0.001 0.000 0.992 239 N HN 0.244 nan 8.380 nan 0.000 0.460 240 D N -0.118 120.307 120.400 0.042 0.000 2.393 240 D HA 0.147 4.787 4.640 0.000 0.000 0.246 240 D C -0.151 176.119 176.300 -0.050 0.000 1.275 240 D CA 0.011 54.002 54.000 -0.014 0.000 0.979 240 D CB 1.123 41.904 40.800 -0.032 0.000 1.101 240 D HN -0.259 nan 8.370 nan 0.000 0.505 241 V N 1.127 120.967 119.914 -0.123 0.000 2.769 241 V HA 0.216 4.336 4.120 0.000 0.000 0.312 241 V C -1.601 174.256 176.094 -0.395 0.000 1.061 241 V CA -1.838 60.282 62.300 -0.299 0.000 0.931 241 V CB 2.316 34.069 31.823 -0.117 0.000 1.010 241 V HN 0.375 nan 8.190 nan 0.000 0.433 242 P HA -0.119 nan 4.420 nan 0.000 0.217 242 P C 1.047 178.252 177.300 -0.160 0.000 1.151 242 P CA 1.047 63.890 63.100 -0.428 0.000 0.828 242 P CB 0.154 31.473 31.700 -0.635 0.000 0.788 243 E N 0.193 120.287 120.200 -0.178 0.000 2.478 243 E HA -0.067 4.283 4.350 0.000 0.000 0.198 243 E C 1.537 178.116 176.600 -0.035 0.000 1.046 243 E CA 0.748 57.109 56.400 -0.065 0.000 0.870 243 E CB -0.914 28.757 29.700 -0.048 0.000 0.818 243 E HN 0.230 nan 8.360 nan 0.000 0.527 244 S N 0.523 116.190 115.700 -0.055 0.000 2.575 244 S HA 0.026 4.496 4.470 0.000 0.000 0.215 244 S C 0.492 175.090 174.600 -0.003 0.000 0.966 244 S CA 0.198 58.380 58.200 -0.030 0.000 0.911 244 S CB -0.254 62.919 63.200 -0.045 0.000 0.780 244 S HN 0.432 nan 8.310 nan 0.000 0.514 245 T N -3.046 111.525 114.554 0.029 0.000 2.893 245 T HA 0.654 5.004 4.350 0.000 0.000 0.291 245 T C 1.207 175.950 174.700 0.073 0.000 1.028 245 T CA -0.197 61.942 62.100 0.065 0.000 0.995 245 T CB 1.227 70.184 68.868 0.149 0.000 1.051 245 T HN -0.029 nan 8.240 nan 0.000 0.470 246 G N 0.307 109.139 108.800 0.053 0.000 2.448 246 G HA2 -0.030 3.930 3.960 0.000 0.000 0.218 246 G HA3 -0.030 3.930 3.960 0.000 0.000 0.218 246 G C 0.935 175.859 174.900 0.041 0.000 1.135 246 G CA 0.101 45.221 45.100 0.034 0.000 0.784 246 G HN 0.692 nan 8.290 nan 0.000 0.543 247 F N 0.305 120.182 119.950 -0.122 0.000 2.163 247 F HA 0.191 4.718 4.527 0.001 0.000 0.297 247 F C 1.813 177.519 175.800 -0.157 0.000 1.094 247 F CA 1.015 58.857 58.000 -0.263 0.000 1.290 247 F CB 0.164 38.854 39.000 -0.516 0.000 1.017 247 F HN 0.108 nan 8.300 nan 0.000 0.483 248 F N 0.507 120.595 119.950 0.230 0.000 2.714 248 F HA 0.163 4.690 4.527 0.000 0.000 0.294 248 F C 1.077 176.903 175.800 0.043 0.000 1.120 248 F CA -0.290 57.734 58.000 0.041 0.000 1.398 248 F CB -0.837 38.099 39.000 -0.106 0.000 1.120 248 F HN -0.226 nan 8.300 nan 0.000 0.589 249 K N 0.464 120.982 120.400 0.196 0.000 2.344 249 K HA 0.064 4.384 4.320 0.000 0.000 0.260 249 K C 0.633 177.343 176.600 0.185 0.000 0.988 249 K CA -0.057 56.307 56.287 0.129 0.000 0.909 249 K CB 0.274 32.815 32.500 0.068 0.000 0.968 249 K HN -0.020 nan 8.250 nan 0.000 0.505 250 S N 1.904 117.679 115.700 0.124 0.000 2.515 250 S HA 0.015 4.486 4.470 0.000 0.000 0.285 250 S C -0.185 174.446 174.600 0.051 0.000 1.265 250 S CA 0.036 58.306 58.200 0.118 0.000 1.079 250 S CB -0.707 62.535 63.200 0.070 0.000 0.877 250 S HN 0.818 nan 8.310 nan 0.000 0.493 251 N N 1.938 120.642 118.700 0.007 0.000 2.850 251 N HA -0.123 4.618 4.740 0.000 0.000 0.249 251 N C 0.510 175.943 175.510 -0.129 0.000 1.060 251 N CA 1.069 54.064 53.050 -0.092 0.000 0.825 251 N CB -1.890 36.564 38.487 -0.056 0.000 1.132 251 N HN 0.800 nan 8.380 nan 0.000 0.564 252 G N -0.029 108.722 108.800 -0.081 0.000 2.379 252 G HA2 0.097 4.057 3.960 0.000 0.000 0.287 252 G HA3 0.097 4.057 3.960 0.000 0.000 0.287 252 G C 1.075 175.809 174.900 -0.276 0.000 1.422 252 G CA 1.078 46.129 45.100 -0.082 0.000 1.081 252 G HN 0.199 nan 8.290 nan 0.000 0.569 253 T N -0.326 114.009 114.554 -0.366 0.000 3.054 253 T HA -0.047 4.303 4.350 0.000 0.000 0.259 253 T C 1.841 176.039 174.700 -0.837 0.000 1.092 253 T CA 1.364 63.145 62.100 -0.533 0.000 1.121 253 T CB -0.242 68.349 68.868 -0.461 0.000 0.912 253 T HN 0.579 nan 8.240 nan 0.000 0.489 254 Y N 0.193 119.808 120.300 -1.141 0.000 2.632 254 Y HA 0.377 4.927 4.550 0.001 0.000 0.301 254 Y C 1.419 177.102 175.900 -0.361 0.000 1.172 254 Y CA -0.158 57.331 58.100 -1.019 0.000 1.328 254 Y CB -0.345 37.670 38.460 -0.742 0.000 1.016 254 Y HN 0.003 nan 8.280 nan 0.000 0.529 255 V N -0.390 118.982 119.914 -0.903 0.000 3.477 255 V HA 0.113 4.233 4.120 0.000 0.000 0.297 255 V C 0.696 176.570 176.094 -0.367 0.000 1.433 255 V CA 0.367 62.258 62.300 -0.681 0.000 1.052 255 V CB 0.344 31.699 31.823 -0.779 0.000 0.895 255 V HN 0.384 nan 8.190 nan 0.000 0.438 256 T N 0.721 115.056 114.554 -0.364 0.000 2.913 256 T HA 0.102 4.453 4.350 0.000 0.000 0.287 256 T C 1.302 175.866 174.700 -0.226 0.000 1.008 256 T CA 0.095 62.034 62.100 -0.268 0.000 1.067 256 T CB 1.438 70.126 68.868 -0.300 0.000 0.996 256 T HN 0.670 nan 8.240 nan 0.000 0.513 257 E N 2.109 122.206 120.200 -0.171 0.000 2.409 257 E HA -0.153 4.197 4.350 0.000 0.000 0.198 257 E C 1.753 178.163 176.600 -0.317 0.000 1.024 257 E CA 1.080 57.421 56.400 -0.099 0.000 0.861 257 E CB 0.052 29.760 29.700 0.014 0.000 0.788 257 E HN 0.608 nan 8.360 nan 0.000 0.521 258 K N 0.498 120.505 120.400 -0.655 0.000 2.262 258 K HA 0.040 4.360 4.320 0.000 0.000 0.200 258 K C 2.017 178.279 176.600 -0.564 0.000 1.049 258 K CA 0.903 56.381 56.287 -1.348 0.000 0.979 258 K CB -0.003 31.616 32.500 -1.469 0.000 0.773 258 K HN 0.169 nan 8.250 nan 0.000 0.474 259 G N 1.240 109.837 108.800 -0.340 0.000 2.426 259 G HA2 -0.098 3.862 3.960 0.000 0.000 0.214 259 G HA3 -0.098 3.862 3.960 0.000 0.000 0.214 259 G C 1.275 176.206 174.900 0.051 0.000 1.156 259 G CA 0.080 45.086 45.100 -0.156 0.000 0.802 259 G HN 0.172 nan 8.290 nan 0.000 0.534 260 K N -0.453 119.960 120.400 0.021 0.000 2.103 260 K HA 0.063 4.383 4.320 0.000 0.000 0.204 260 K C 2.086 178.822 176.600 0.227 0.000 1.052 260 K CA 0.584 56.967 56.287 0.160 0.000 0.945 260 K CB -0.241 32.349 32.500 0.150 0.000 0.722 260 K HN 0.300 nan 8.250 nan 0.000 0.443 261 F N 1.447 121.442 119.950 0.076 0.000 2.102 261 F HA -0.238 4.290 4.527 0.000 0.000 0.298 261 F C 2.080 178.050 175.800 0.282 0.000 1.105 261 F CA 1.186 59.296 58.000 0.183 0.000 1.239 261 F CB -0.389 38.725 39.000 0.192 0.000 0.991 261 F HN -0.059 nan 8.300 nan 0.000 0.474 262 F N 1.103 121.274 119.950 0.367 0.000 2.025 262 F HA -0.280 4.247 4.527 0.000 0.000 0.297 262 F C 2.019 177.887 175.800 0.113 0.000 1.132 262 F CA 2.150 60.290 58.000 0.233 0.000 1.191 262 F CB -1.031 37.927 39.000 -0.070 0.000 0.963 262 F HN -0.032 nan 8.300 nan 0.000 0.481 263 L N -0.455 120.627 121.223 -0.234 0.000 2.127 263 L HA -0.260 4.080 4.340 0.000 0.000 0.211 263 L C 2.270 178.900 176.870 -0.401 0.000 1.089 263 L CA 1.788 56.275 54.840 -0.587 0.000 0.757 263 L CB -1.144 40.365 42.059 -0.917 0.000 0.899 263 L HN 0.269 nan 8.230 nan 0.000 0.434 264 T N -1.620 112.879 114.554 -0.092 0.000 2.812 264 T HA -0.202 4.148 4.350 0.000 0.000 0.264 264 T C 1.308 175.990 174.700 -0.031 0.000 1.042 264 T CA 1.165 63.316 62.100 0.084 0.000 1.140 264 T CB -0.309 68.612 68.868 0.087 0.000 0.870 264 T HN 0.514 nan 8.240 nan 0.000 0.445 265 W N 1.116 122.258 121.300 -0.264 0.000 2.332 265 W HA -0.252 4.409 4.660 0.000 0.000 0.321 265 W C 2.109 178.554 176.519 -0.124 0.000 1.219 265 W CA 1.187 58.427 57.345 -0.176 0.000 1.277 265 W CB -0.854 28.573 29.460 -0.055 0.000 1.161 265 W HN 0.271 nan 8.180 nan 0.000 0.476 266 Y N 2.065 121.995 120.300 -0.616 0.000 2.102 266 Y HA -0.377 4.173 4.550 0.000 0.000 0.280 266 Y C 2.930 178.579 175.900 -0.418 0.000 1.178 266 Y CA 3.403 60.997 58.100 -0.843 0.000 1.146 266 Y CB -0.937 36.877 38.460 -1.076 0.000 0.968 266 Y HN 0.114 nan 8.280 nan 0.000 0.504 267 S N -0.854 114.735 115.700 -0.186 0.000 2.406 267 S HA -0.180 4.291 4.470 0.000 0.000 0.228 267 S C 1.732 176.268 174.600 -0.107 0.000 1.020 267 S CA 1.282 59.435 58.200 -0.078 0.000 0.965 267 S CB -0.854 62.404 63.200 0.097 0.000 0.798 267 S HN 0.646 nan 8.310 nan 0.000 0.488 268 N N 1.339 119.952 118.700 -0.144 0.000 2.244 268 N HA -0.019 4.721 4.740 0.000 0.000 0.183 268 N C 1.634 177.034 175.510 -0.182 0.000 1.016 268 N CA 0.796 53.768 53.050 -0.129 0.000 0.866 268 N CB -0.038 38.383 38.487 -0.111 0.000 0.980 268 N HN 0.356 nan 8.380 nan 0.000 0.430 269 K N 1.216 121.422 120.400 -0.322 0.000 2.103 269 K HA -0.118 4.202 4.320 0.000 0.000 0.207 269 K C 2.035 178.536 176.600 -0.164 0.000 1.048 269 K CA 0.773 56.894 56.287 -0.277 0.000 0.930 269 K CB -0.368 31.894 32.500 -0.397 0.000 0.716 269 K HN 0.292 nan 8.250 nan 0.000 0.444 270 L N 0.753 121.854 121.223 -0.204 0.000 1.994 270 L HA -0.175 4.165 4.340 0.000 0.000 0.208 270 L C 2.549 179.413 176.870 -0.011 0.000 1.071 270 L CA 1.024 55.776 54.840 -0.147 0.000 0.745 270 L CB -0.651 41.287 42.059 -0.202 0.000 0.892 270 L HN 0.114 nan 8.230 nan 0.000 0.431 271 L N -0.157 121.054 121.223 -0.020 0.000 2.043 271 L HA -0.275 4.065 4.340 0.000 0.000 0.212 271 L C 2.403 179.282 176.870 0.015 0.000 1.075 271 L CA 1.370 56.214 54.840 0.006 0.000 0.752 271 L CB -0.651 41.407 42.059 -0.002 0.000 0.891 271 L HN 0.438 nan 8.230 nan 0.000 0.432 272 N N -1.192 117.513 118.700 0.008 0.000 2.300 272 N HA -0.171 4.569 4.740 0.000 0.000 0.179 272 N C 1.791 177.330 175.510 0.049 0.000 1.016 272 N CA 0.847 53.911 53.050 0.023 0.000 0.876 272 N CB -0.084 38.411 38.487 0.013 0.000 0.979 272 N HN 0.420 nan 8.380 nan 0.000 0.432 273 H N 0.382 119.424 119.070 -0.046 0.000 2.290 273 H HA -0.044 4.513 4.556 0.000 0.000 0.298 273 H C 2.026 177.337 175.328 -0.029 0.000 1.087 273 H CA 2.353 58.382 56.048 -0.033 0.000 1.291 273 H CB -0.606 29.124 29.762 -0.053 0.000 1.369 273 H HN 0.181 nan 8.280 nan 0.000 0.492 274 G N -0.486 108.284 108.800 -0.049 0.000 2.422 274 G HA2 -0.310 3.650 3.960 0.000 0.000 0.218 274 G HA3 -0.310 3.650 3.960 0.000 0.000 0.218 274 G C 1.555 176.374 174.900 -0.135 0.000 1.146 274 G CA 1.019 46.039 45.100 -0.133 0.000 0.769 274 G HN 0.506 nan 8.290 nan 0.000 0.547 275 D N 0.078 120.453 120.400 -0.041 0.000 2.117 275 D HA -0.073 4.567 4.640 0.000 0.000 0.197 275 D C 2.593 178.903 176.300 0.017 0.000 0.987 275 D CA 0.972 54.998 54.000 0.043 0.000 0.829 275 D CB -0.186 40.666 40.800 0.087 0.000 0.961 275 D HN 0.383 nan 8.370 nan 0.000 0.460 276 Q N -0.527 119.258 119.800 -0.025 0.000 2.123 276 Q HA -0.034 4.306 4.340 0.000 0.000 0.199 276 Q C 2.439 178.398 176.000 -0.067 0.000 0.966 276 Q CA 0.707 56.495 55.803 -0.025 0.000 0.845 276 Q CB 0.155 28.877 28.738 -0.027 0.000 0.907 276 Q HN 0.405 nan 8.270 nan 0.000 0.439 277 I N 0.069 120.553 120.570 -0.144 0.000 2.406 277 I HA -0.222 3.948 4.170 0.000 0.000 0.249 277 I C 1.818 177.855 176.117 -0.134 0.000 1.122 277 I CA 0.344 61.557 61.300 -0.146 0.000 1.431 277 I CB 0.009 37.859 38.000 -0.249 0.000 1.087 277 I HN 0.195 nan 8.210 nan 0.000 0.424 278 L N 0.435 121.525 121.223 -0.221 0.000 2.131 278 L HA -0.244 4.096 4.340 0.000 0.000 0.210 278 L C 2.025 178.750 176.870 -0.240 0.000 1.092 278 L CA 1.775 56.403 54.840 -0.352 0.000 0.759 278 L CB -1.146 40.442 42.059 -0.786 0.000 0.903 278 L HN 0.237 nan 8.230 nan 0.000 0.435 279 D N -0.580 119.776 120.400 -0.074 0.000 2.117 279 D HA -0.172 4.469 4.640 0.000 0.000 0.197 279 D C 2.036 178.364 176.300 0.048 0.000 0.987 279 D CA 0.935 54.986 54.000 0.084 0.000 0.829 279 D CB 0.281 41.131 40.800 0.083 0.000 0.961 279 D HN 0.303 nan 8.370 nan 0.000 0.460 280 E N 0.434 120.642 120.200 0.012 0.000 2.107 280 E HA -0.055 4.295 4.350 0.000 0.000 0.191 280 E C 2.043 178.667 176.600 0.041 0.000 0.982 280 E CA 0.578 56.988 56.400 0.018 0.000 0.809 280 E CB -0.244 29.457 29.700 0.001 0.000 0.756 280 E HN 0.201 nan 8.360 nan 0.000 0.459 281 A N 1.863 124.719 122.820 0.061 0.000 1.902 281 A HA -0.203 4.117 4.320 0.000 0.000 0.217 281 A C 2.098 179.811 177.584 0.215 0.000 1.181 281 A CA 1.499 53.636 52.037 0.167 0.000 0.623 281 A CB -0.605 18.479 19.000 0.140 0.000 0.818 281 A HN 0.184 nan 8.150 nan 0.000 0.443 282 N N -0.174 118.612 118.700 0.143 0.000 2.104 282 N HA -0.162 4.578 4.740 0.000 0.000 0.190 282 N C 1.725 177.315 175.510 0.132 0.000 1.024 282 N CA 1.568 54.718 53.050 0.167 0.000 0.853 282 N CB -0.177 38.419 38.487 0.182 0.000 1.008 282 N HN 0.543 nan 8.380 nan 0.000 0.424 283 K N 0.616 121.065 120.400 0.082 0.000 1.991 283 K HA -0.085 4.235 4.320 0.000 0.000 0.212 283 K C 2.128 178.722 176.600 -0.010 0.000 1.049 283 K CA 1.412 57.721 56.287 0.037 0.000 0.932 283 K CB -0.260 32.251 32.500 0.019 0.000 0.717 283 K HN 0.142 nan 8.250 nan 0.000 0.441 284 A N 0.522 123.300 122.820 -0.071 0.000 1.948 284 A HA -0.161 4.159 4.320 0.000 0.000 0.220 284 A C 1.563 178.912 177.584 -0.391 0.000 1.177 284 A CA 1.573 53.441 52.037 -0.282 0.000 0.636 284 A CB -0.495 18.243 19.000 -0.437 0.000 0.815 284 A HN 0.296 nan 8.150 nan 0.000 0.449 285 F N -0.960 119.010 119.950 0.035 0.000 2.653 285 F HA 0.363 4.890 4.527 -0.000 0.000 0.304 285 F C 0.597 176.411 175.800 0.024 0.000 1.092 285 F CA -0.643 57.376 58.000 0.032 0.000 1.279 285 F CB 0.037 39.060 39.000 0.037 0.000 1.044 285 F HN 0.034 nan 8.300 nan 0.000 0.564 286 L N 0.739 122.046 121.223 0.140 0.000 2.593 286 L HA 0.115 4.455 4.340 0.000 0.000 0.287 286 L C 1.432 178.349 176.870 0.078 0.000 1.243 286 L CA 1.483 56.382 54.840 0.098 0.000 0.890 286 L CB 0.349 42.443 42.059 0.058 0.000 1.134 286 L HN 0.612 nan 8.230 nan 0.000 0.502 287 G N 2.334 111.171 108.800 0.063 0.000 2.336 287 G HA2 -0.279 3.681 3.960 0.000 0.000 0.233 287 G HA3 -0.279 3.681 3.960 0.000 0.000 0.233 287 G C 0.394 175.326 174.900 0.052 0.000 1.053 287 G CA 0.040 45.166 45.100 0.044 0.000 0.625 287 G HN 0.683 nan 8.290 nan 0.000 0.511 288 C N 1.208 120.564 119.300 0.092 0.000 2.657 288 C HA 0.521 4.981 4.460 0.000 0.000 0.404 288 C C 1.251 176.273 174.990 0.053 0.000 1.291 288 C CA 0.020 59.094 59.018 0.092 0.000 2.218 288 C CB 0.859 28.705 27.740 0.177 0.000 2.687 288 C HN 0.482 nan 8.230 nan 0.000 0.634 289 K N 1.562 121.983 120.400 0.035 0.000 2.502 289 K HA 0.378 4.698 4.320 0.000 0.000 0.244 289 K C -0.143 176.461 176.600 0.006 0.000 1.249 289 K CA -0.027 56.270 56.287 0.017 0.000 1.193 289 K CB -0.150 32.358 32.500 0.013 0.000 1.674 289 K HN 0.623 nan 8.250 nan 0.000 0.302 290 V N -2.629 117.278 119.914 -0.011 0.000 3.130 290 V HA 0.566 4.686 4.120 0.000 0.000 0.310 290 V C -0.803 175.260 176.094 -0.052 0.000 1.158 290 V CA -1.302 60.965 62.300 -0.056 0.000 1.029 290 V CB 2.146 33.875 31.823 -0.158 0.000 1.057 290 V HN 0.104 nan 8.190 nan 0.000 0.436 291 K N 1.269 121.631 120.400 -0.064 0.000 2.259 291 K HA 0.740 5.061 4.320 0.000 0.000 0.252 291 K C -1.309 175.227 176.600 -0.108 0.000 0.936 291 K CA -0.723 55.527 56.287 -0.061 0.000 0.810 291 K CB 1.760 34.239 32.500 -0.034 0.000 1.143 291 K HN 0.611 nan 8.250 nan 0.000 0.427 292 L N 1.956 123.127 121.223 -0.087 0.000 2.399 292 L HA 0.685 5.026 4.340 0.000 0.000 0.266 292 L C -0.414 176.398 176.870 -0.096 0.000 1.114 292 L CA 0.155 54.931 54.840 -0.107 0.000 0.804 292 L CB 1.386 43.409 42.059 -0.060 0.000 1.146 292 L HN 0.826 nan 8.230 nan 0.000 0.451 293 A N 3.346 126.104 122.820 -0.103 0.000 2.594 293 A HA 0.846 5.166 4.320 0.000 0.000 0.295 293 A C -1.230 176.307 177.584 -0.077 0.000 1.071 293 A CA -0.458 51.530 52.037 -0.080 0.000 0.685 293 A CB 1.549 20.509 19.000 -0.067 0.000 1.285 293 A HN 0.689 nan 8.150 nan 0.000 0.405 294 I N -1.846 118.691 120.570 -0.055 0.000 2.865 294 I HA 0.791 4.961 4.170 0.000 0.000 0.302 294 I C -1.034 175.073 176.117 -0.017 0.000 1.140 294 I CA -1.002 60.271 61.300 -0.045 0.000 1.021 294 I CB 2.347 40.320 38.000 -0.045 0.000 1.233 294 I HN 0.420 nan 8.210 nan 0.000 0.427 295 K N 3.796 124.190 120.400 -0.010 0.000 2.213 295 K HA 0.672 4.992 4.320 0.000 0.000 0.270 295 K C -1.168 175.468 176.600 0.060 0.000 1.002 295 K CA -0.598 55.700 56.287 0.019 0.000 0.868 295 K CB 2.183 34.679 32.500 -0.006 0.000 1.093 295 K HN 0.458 nan 8.250 nan 0.000 0.454 296 V N 2.058 122.041 119.914 0.114 0.000 2.459 296 V HA 0.272 4.392 4.120 0.000 0.000 0.295 296 V C -0.122 176.115 176.094 0.239 0.000 1.029 296 V CA -0.695 61.702 62.300 0.160 0.000 0.874 296 V CB 1.830 33.682 31.823 0.049 0.000 0.985 296 V HN 0.789 nan 8.190 nan 0.000 0.438 297 S N 3.123 119.001 115.700 0.297 0.000 2.580 297 S HA 0.497 4.967 4.470 0.000 0.000 0.274 297 S C 0.498 175.225 174.600 0.212 0.000 1.329 297 S CA -0.086 58.271 58.200 0.261 0.000 1.036 297 S CB 0.889 64.332 63.200 0.404 0.000 0.919 297 S HN 1.049 nan 8.310 nan 0.000 0.515 298 G N 4.269 113.023 108.800 -0.077 0.000 2.696 298 G HA2 0.497 4.457 3.960 0.000 0.000 0.329 298 G HA3 0.497 4.457 3.960 0.000 0.000 0.329 298 G C -0.461 174.487 174.900 0.080 0.000 0.973 298 G CA -0.470 44.530 45.100 -0.167 0.000 1.257 298 G HN 0.734 nan 8.290 nan 0.000 0.456 299 I N 2.874 123.469 120.570 0.043 0.000 2.313 299 I HA 0.177 4.348 4.170 0.000 0.000 0.286 299 I C 1.110 177.073 176.117 -0.257 0.000 1.091 299 I CA -0.656 60.395 61.300 -0.415 0.000 1.216 299 I CB 0.670 38.379 38.000 -0.485 0.000 1.434 299 I HN 0.819 nan 8.210 nan 0.000 0.487 300 H N 2.579 121.564 119.070 -0.141 0.000 2.582 300 H HA 0.074 4.631 4.556 0.000 0.000 0.269 300 H C 0.223 175.644 175.328 0.155 0.000 0.962 300 H CA -0.748 55.333 56.048 0.056 0.000 1.230 300 H CB -0.221 29.602 29.762 0.101 0.000 1.445 300 H HN 0.588 nan 8.280 nan 0.000 0.528 301 W N 0.569 121.585 121.300 -0.472 0.000 2.251 301 W HA 0.219 4.880 4.660 0.000 0.000 0.327 301 W C -0.592 175.781 176.519 -0.243 0.000 1.361 301 W CA -1.152 55.909 57.345 -0.474 0.000 1.234 301 W CB 0.162 29.189 29.460 -0.722 0.000 1.212 301 W HN 0.423 nan 8.180 nan 0.000 0.557 302 W N 0.757 122.070 121.300 0.021 0.000 2.046 302 W HA -0.373 4.287 4.660 0.000 0.000 0.263 302 W C 1.337 177.729 176.519 -0.213 0.000 1.048 302 W CA 0.554 57.832 57.345 -0.112 0.000 0.474 302 W CB -2.463 26.893 29.460 -0.173 0.000 2.069 302 W HN 0.691 nan 8.180 nan 0.000 1.264 303 Y N 1.493 121.732 120.300 -0.101 0.000 2.403 303 Y HA -0.102 4.448 4.550 0.000 0.000 0.291 303 Y C 1.965 177.680 175.900 -0.308 0.000 1.143 303 Y CA 2.181 60.182 58.100 -0.165 0.000 1.257 303 Y CB 0.035 38.518 38.460 0.038 0.000 0.984 303 Y HN -0.076 nan 8.280 nan 0.000 0.550 304 K N 0.488 120.812 120.400 -0.126 0.000 2.372 304 K HA 0.198 4.518 4.320 0.000 0.000 0.200 304 K C -0.386 176.164 176.600 -0.084 0.000 1.022 304 K CA 0.300 56.536 56.287 -0.085 0.000 1.125 304 K CB 0.477 33.004 32.500 0.045 0.000 0.855 304 K HN 0.120 nan 8.250 nan 0.000 0.524 305 V N -2.094 117.744 119.914 -0.126 0.000 2.667 305 V HA 0.295 4.415 4.120 0.000 0.000 0.308 305 V C 1.167 177.193 176.094 -0.114 0.000 1.048 305 V CA -0.854 61.424 62.300 -0.038 0.000 0.928 305 V CB 1.984 33.856 31.823 0.083 0.000 1.004 305 V HN 0.048 nan 8.190 nan 0.000 0.444 306 E N 2.282 122.494 120.200 0.021 0.000 2.171 306 E HA -0.230 4.120 4.350 0.000 0.000 0.197 306 E C 1.679 178.431 176.600 0.254 0.000 0.997 306 E CA 1.945 58.431 56.400 0.143 0.000 0.810 306 E CB -0.019 29.790 29.700 0.182 0.000 0.738 306 E HN 0.961 nan 8.360 nan 0.000 0.467 307 N N 0.196 118.936 118.700 0.066 0.000 2.457 307 N HA -0.158 4.582 4.740 0.000 0.000 0.180 307 N C -0.209 175.322 175.510 0.035 0.000 1.050 307 N CA 0.515 53.476 53.050 -0.149 0.000 0.906 307 N CB -0.331 37.919 38.487 -0.394 0.000 0.968 307 N HN 0.273 nan 8.380 nan 0.000 0.445 308 H N 0.256 119.279 119.070 -0.078 0.000 2.415 308 H HA -0.160 4.396 4.556 0.000 0.000 0.323 308 H C 1.349 176.615 175.328 -0.104 0.000 1.035 308 H CA 0.251 56.283 56.048 -0.028 0.000 1.098 308 H CB -0.970 28.801 29.762 0.015 0.000 1.575 308 H HN 0.530 nan 8.280 nan 0.000 0.387 309 A N 1.093 123.767 122.820 -0.243 0.000 1.883 309 A HA -0.095 4.226 4.320 0.000 0.000 0.217 309 A C 2.498 179.822 177.584 -0.432 0.000 1.186 309 A CA 1.981 53.579 52.037 -0.731 0.000 0.624 309 A CB -0.593 17.561 19.000 -1.410 0.000 0.822 309 A HN 0.659 nan 8.150 nan 0.000 0.444 310 A N -0.537 122.163 122.820 -0.201 0.000 1.930 310 A HA -0.127 4.193 4.320 0.000 0.000 0.217 310 A C 1.889 179.372 177.584 -0.167 0.000 1.175 310 A CA 1.658 53.575 52.037 -0.200 0.000 0.627 310 A CB -0.521 18.222 19.000 -0.428 0.000 0.815 310 A HN 0.635 nan 8.150 nan 0.000 0.443 311 E N 0.049 120.210 120.200 -0.066 0.000 2.058 311 E HA -0.180 4.171 4.350 0.000 0.000 0.194 311 E C 1.964 178.656 176.600 0.153 0.000 0.997 311 E CA 1.380 57.861 56.400 0.135 0.000 0.801 311 E CB -0.307 29.578 29.700 0.308 0.000 0.746 311 E HN 0.604 nan 8.360 nan 0.000 0.450 312 L N 0.710 122.033 121.223 0.167 0.000 2.012 312 L HA -0.190 4.150 4.340 0.000 0.000 0.210 312 L C 2.865 179.917 176.870 0.304 0.000 1.073 312 L CA 1.843 56.860 54.840 0.296 0.000 0.748 312 L CB -1.409 40.937 42.059 0.479 0.000 0.891 312 L HN 0.379 nan 8.230 nan 0.000 0.431 313 T N -2.406 112.175 114.554 0.045 0.000 2.929 313 T HA -0.089 4.261 4.350 0.000 0.000 0.271 313 T C 1.791 176.611 174.700 0.200 0.000 1.085 313 T CA 0.939 62.962 62.100 -0.129 0.000 1.125 313 T CB -0.259 68.365 68.868 -0.406 0.000 0.874 313 T HN 0.335 nan 8.240 nan 0.000 0.494 314 A N 0.918 123.802 122.820 0.108 0.000 2.119 314 A HA 0.551 4.871 4.320 0.000 0.000 0.216 314 A C 2.153 179.657 177.584 -0.134 0.000 1.152 314 A CA 0.880 52.904 52.037 -0.021 0.000 0.708 314 A CB -0.881 18.033 19.000 -0.143 0.000 0.805 314 A HN 1.380 nan 8.150 nan 0.000 0.460 315 G N -2.883 105.934 108.800 0.028 0.000 2.184 315 G HA2 -0.192 3.768 3.960 0.000 0.000 0.206 315 G HA3 -0.192 3.768 3.960 0.000 0.000 0.206 315 G C -0.266 174.603 174.900 -0.053 0.000 0.995 315 G CA 0.026 45.109 45.100 -0.027 0.000 0.651 315 G HN 0.360 nan 8.290 nan 0.000 0.511 316 Y N 0.760 121.133 120.300 0.121 0.000 2.594 316 Y HA 0.483 5.034 4.550 0.000 0.000 0.342 316 Y C 0.449 176.371 175.900 0.036 0.000 1.010 316 Y CA -2.305 55.785 58.100 -0.018 0.000 1.270 316 Y CB 0.236 38.651 38.460 -0.075 0.000 1.125 316 Y HN 0.200 nan 8.280 nan 0.000 0.513 317 Y N 4.010 124.328 120.300 0.029 0.000 2.734 317 Y HA 0.114 4.665 4.550 0.000 0.000 0.353 317 Y C -0.279 175.569 175.900 -0.087 0.000 1.244 317 Y CA -0.887 57.227 58.100 0.022 0.000 1.950 317 Y CB -0.746 37.732 38.460 0.030 0.000 2.028 317 Y HN 0.532 nan 8.280 nan 0.000 0.421 318 N N 3.250 121.990 118.700 0.067 0.000 2.417 318 N HA 0.455 5.195 4.740 0.000 0.000 0.274 318 N C -1.368 173.938 175.510 -0.341 0.000 0.987 318 N CA -0.312 52.630 53.050 -0.181 0.000 0.912 318 N CB 0.841 39.199 38.487 -0.214 0.000 1.177 318 N HN 0.392 nan 8.380 nan 0.000 0.490 319 L N 1.873 122.866 121.223 -0.383 0.000 2.235 319 L HA 0.489 4.829 4.340 0.000 0.000 0.260 319 L C 0.966 177.597 176.870 -0.398 0.000 1.025 319 L CA -1.052 53.526 54.840 -0.436 0.000 0.836 319 L CB 1.093 43.113 42.059 -0.065 0.000 1.395 319 L HN 0.496 nan 8.230 nan 0.000 0.443 320 N N 0.802 119.420 118.700 -0.137 0.000 2.520 320 N HA -0.096 4.644 4.740 0.000 0.000 0.185 320 N C 0.099 175.586 175.510 -0.039 0.000 1.068 320 N CA 0.728 53.762 53.050 -0.026 0.000 0.911 320 N CB -0.125 38.409 38.487 0.079 0.000 0.961 320 N HN 0.567 nan 8.380 nan 0.000 0.446 321 D N -1.346 119.019 120.400 -0.057 0.000 2.760 321 D HA 0.088 4.728 4.640 0.000 0.000 0.314 321 D C -0.206 176.039 176.300 -0.092 0.000 1.464 321 D CA -0.269 53.700 54.000 -0.052 0.000 0.797 321 D CB 0.065 40.852 40.800 -0.023 0.000 1.149 321 D HN -0.045 nan 8.370 nan 0.000 0.455 322 R N 1.079 121.495 120.500 -0.139 0.000 2.695 322 R HA 0.108 4.448 4.340 0.000 0.000 0.288 322 R C -1.527 174.654 176.300 -0.198 0.000 1.344 322 R CA -0.435 55.545 56.100 -0.200 0.000 1.005 322 R CB 0.948 31.052 30.300 -0.327 0.000 1.233 322 R HN -0.131 nan 8.270 nan 0.000 0.442 323 D N 2.829 123.146 120.400 -0.139 0.000 2.349 323 D HA 0.050 4.690 4.640 0.000 0.000 0.266 323 D C 0.756 176.958 176.300 -0.163 0.000 1.293 323 D CA 0.509 54.446 54.000 -0.105 0.000 0.926 323 D CB 1.166 41.936 40.800 -0.049 0.000 1.090 323 D HN 0.798 nan 8.370 nan 0.000 0.502 324 G N 2.758 111.403 108.800 -0.258 0.000 3.042 324 G HA2 -0.109 3.851 3.960 0.000 0.000 0.212 324 G HA3 -0.109 3.851 3.960 0.000 0.000 0.212 324 G C 0.599 175.206 174.900 -0.489 0.000 1.166 324 G CA 0.151 45.043 45.100 -0.346 0.000 0.767 324 G HN 0.460 nan 8.290 nan 0.000 0.546 325 Y N -0.727 119.524 120.300 -0.081 0.000 2.539 325 Y HA 0.253 4.803 4.550 0.000 0.000 0.284 325 Y C 2.553 178.378 175.900 -0.125 0.000 1.134 325 Y CA -0.051 57.959 58.100 -0.150 0.000 1.251 325 Y CB -0.063 38.242 38.460 -0.258 0.000 1.260 325 Y HN 0.087 nan 8.280 nan 0.000 0.528 326 R N 0.870 121.388 120.500 0.031 0.000 2.211 326 R HA -0.119 4.221 4.340 0.000 0.000 0.240 326 R C -1.195 175.096 176.300 -0.015 0.000 1.144 326 R CA 1.323 57.422 56.100 -0.002 0.000 0.992 326 R CB -0.968 29.330 30.300 -0.004 0.000 0.869 326 R HN 0.228 nan 8.270 nan 0.000 0.462 327 P HA -0.107 nan 4.420 nan 0.000 0.217 327 P C 1.115 178.409 177.300 -0.010 0.000 1.151 327 P CA 1.201 64.288 63.100 -0.022 0.000 0.828 327 P CB -0.054 31.627 31.700 -0.031 0.000 0.788 328 I N 0.047 120.614 120.570 -0.004 0.000 2.091 328 I HA -0.292 3.878 4.170 0.000 0.000 0.239 328 I C 2.411 178.523 176.117 -0.008 0.000 1.061 328 I CA 1.864 63.166 61.300 0.004 0.000 1.317 328 I CB -1.317 36.691 38.000 0.013 0.000 1.031 328 I HN -0.090 nan 8.210 nan 0.000 0.401 329 A N 0.946 123.751 122.820 -0.024 0.000 1.917 329 A HA -0.297 4.023 4.320 0.000 0.000 0.219 329 A C 2.388 179.960 177.584 -0.021 0.000 1.182 329 A CA 2.403 54.419 52.037 -0.035 0.000 0.633 329 A CB -0.710 18.262 19.000 -0.045 0.000 0.819 329 A HN 0.396 nan 8.150 nan 0.000 0.448 330 R N -0.947 119.544 120.500 -0.016 0.000 2.066 330 R HA -0.077 4.263 4.340 0.000 0.000 0.232 330 R C 2.227 178.514 176.300 -0.023 0.000 1.131 330 R CA 1.787 57.876 56.100 -0.018 0.000 0.955 330 R CB -0.434 29.857 30.300 -0.016 0.000 0.851 330 R HN 0.488 nan 8.270 nan 0.000 0.432 331 M N 0.362 119.958 119.600 -0.007 0.000 2.106 331 M HA -0.182 4.298 4.480 0.000 0.000 0.259 331 M C 1.747 178.083 176.300 0.058 0.000 1.068 331 M CA 1.792 57.100 55.300 0.014 0.000 1.100 331 M CB -0.361 32.259 32.600 0.034 0.000 1.351 331 M HN 0.359 nan 8.290 nan 0.000 0.404 332 L N 0.068 121.323 121.223 0.054 0.000 2.141 332 L HA -0.179 4.162 4.340 0.000 0.000 0.209 332 L C 2.685 179.562 176.870 0.012 0.000 1.094 332 L CA 1.437 56.323 54.840 0.078 0.000 0.763 332 L CB -0.791 41.271 42.059 0.005 0.000 0.908 332 L HN 0.477 nan 8.230 nan 0.000 0.437 333 S N 1.048 116.719 115.700 -0.047 0.000 2.419 333 S HA -0.248 4.223 4.470 0.000 0.000 0.235 333 S C 2.041 176.485 174.600 -0.259 0.000 1.019 333 S CA 1.276 59.414 58.200 -0.104 0.000 0.982 333 S CB -0.422 62.739 63.200 -0.064 0.000 0.789 333 S HN 0.592 nan 8.310 nan 0.000 0.490 334 R N -0.182 120.125 120.500 -0.322 0.000 2.280 334 R HA 0.057 4.397 4.340 0.000 0.000 0.207 334 R C 1.378 177.218 176.300 -0.767 0.000 1.043 334 R CA 1.349 57.134 56.100 -0.525 0.000 1.006 334 R CB -0.656 29.357 30.300 -0.478 0.000 0.885 334 R HN 0.553 nan 8.270 nan 0.000 0.467 335 H N 0.064 118.903 119.070 -0.384 0.000 2.652 335 H HA 0.106 4.663 4.556 0.001 0.000 0.274 335 H C -0.346 174.873 175.328 -0.183 0.000 1.021 335 H CA 0.310 56.208 56.048 -0.251 0.000 1.187 335 H CB 0.206 29.907 29.762 -0.101 0.000 1.505 335 H HN 0.461 nan 8.280 nan 0.000 0.530 336 H N -0.785 118.323 119.070 0.063 0.000 2.839 336 H HA -0.083 4.473 4.556 0.000 0.000 0.298 336 H C 0.321 175.630 175.328 -0.032 0.000 1.224 336 H CA 0.359 56.404 56.048 -0.005 0.000 1.144 336 H CB -1.778 27.972 29.762 -0.020 0.000 1.372 336 H HN 0.497 nan 8.280 nan 0.000 0.408 337 A N 0.264 123.106 122.820 0.036 0.000 2.269 337 A HA 0.717 5.037 4.320 0.000 0.000 0.319 337 A C 0.452 177.992 177.584 -0.074 0.000 1.110 337 A CA -0.621 51.402 52.037 -0.022 0.000 0.847 337 A CB 0.977 19.962 19.000 -0.026 0.000 1.161 337 A HN 0.324 nan 8.150 nan 0.000 0.497 338 I N 0.800 121.311 120.570 -0.099 0.000 2.385 338 I HA 0.243 4.413 4.170 0.000 0.000 0.294 338 I C -0.321 175.758 176.117 -0.064 0.000 0.988 338 I CA -0.253 60.980 61.300 -0.113 0.000 1.265 338 I CB 1.442 39.372 38.000 -0.118 0.000 1.388 338 I HN 0.511 nan 8.210 nan 0.000 0.480 339 L N 7.212 128.397 121.223 -0.062 0.000 2.255 339 L HA 0.321 4.661 4.340 0.000 0.000 0.289 339 L C -0.130 176.740 176.870 -0.001 0.000 1.046 339 L CA -0.111 54.699 54.840 -0.050 0.000 0.816 339 L CB 0.266 42.263 42.059 -0.103 0.000 1.197 339 L HN 0.656 nan 8.230 nan 0.000 0.427 340 N N 4.239 122.958 118.700 0.031 0.000 2.485 340 N HA 0.206 4.947 4.740 0.000 0.000 0.243 340 N C -0.946 174.647 175.510 0.139 0.000 0.987 340 N CA -0.545 52.551 53.050 0.076 0.000 0.940 340 N CB 0.721 39.235 38.487 0.045 0.000 1.122 340 N HN 0.350 nan 8.380 nan 0.000 0.509 341 F N 2.223 122.139 119.950 -0.056 0.000 2.461 341 F HA 0.550 5.078 4.527 0.001 0.000 0.337 341 F C 0.411 176.183 175.800 -0.047 0.000 1.079 341 F CA -0.095 57.854 58.000 -0.086 0.000 1.032 341 F CB 1.447 40.362 39.000 -0.140 0.000 1.327 341 F HN 0.346 nan 8.300 nan 0.000 0.491 342 T N -1.824 112.243 114.554 -0.811 0.000 2.590 342 T HA 0.289 4.639 4.350 0.000 0.000 0.282 342 T C -0.402 173.874 174.700 -0.707 0.000 0.989 342 T CA -0.024 61.739 62.100 -0.563 0.000 1.091 342 T CB 0.454 69.072 68.868 -0.417 0.000 1.460 342 T HN 1.091 nan 8.240 nan 0.000 0.499 343 C N 0.335 119.375 119.300 -0.434 0.000 4.268 343 C HA -0.109 4.351 4.460 0.000 0.000 0.299 343 C C 1.594 176.434 174.990 -0.249 0.000 1.429 343 C CA -0.393 58.416 59.018 -0.349 0.000 2.018 343 C CB -3.330 24.165 27.740 -0.408 0.000 1.277 343 C HN 0.769 nan 8.230 nan 0.000 0.767 344 L N 0.704 121.823 121.223 -0.174 0.000 2.478 344 L HA -0.058 4.282 4.340 0.000 0.000 0.223 344 L C 2.821 179.666 176.870 -0.042 0.000 1.140 344 L CA 2.030 56.842 54.840 -0.048 0.000 0.842 344 L CB -0.294 41.774 42.059 0.015 0.000 0.953 344 L HN 0.813 nan 8.230 nan 0.000 0.452 345 E N -0.032 120.100 120.200 -0.113 0.000 2.340 345 E HA -0.003 4.347 4.350 0.000 0.000 0.198 345 E C 0.945 177.465 176.600 -0.132 0.000 0.961 345 E CA -0.036 56.289 56.400 -0.125 0.000 0.905 345 E CB 0.086 29.671 29.700 -0.192 0.000 0.884 345 E HN 0.296 nan 8.360 nan 0.000 0.491 346 M N 2.314 121.813 119.600 -0.169 0.000 2.249 346 M HA 0.174 4.655 4.480 0.000 0.000 0.340 346 M C 0.449 176.670 176.300 -0.132 0.000 1.166 346 M CA 0.546 55.734 55.300 -0.188 0.000 1.115 346 M CB 0.428 32.852 32.600 -0.293 0.000 1.606 346 M HN -0.121 nan 8.290 nan 0.000 0.448 347 R N 1.652 122.087 120.500 -0.108 0.000 2.778 347 R HA 0.258 4.599 4.340 0.000 0.000 0.277 347 R C -0.034 176.232 176.300 -0.057 0.000 0.977 347 R CA -0.816 55.244 56.100 -0.068 0.000 0.950 347 R CB 1.096 31.368 30.300 -0.046 0.000 1.165 347 R HN 0.584 nan 8.270 nan 0.000 0.474 348 D N 0.511 120.891 120.400 -0.032 0.000 2.178 348 D HA -0.107 4.533 4.640 0.000 0.000 0.202 348 D C 1.286 177.586 176.300 0.001 0.000 0.974 348 D CA 1.577 55.574 54.000 -0.005 0.000 0.841 348 D CB 0.140 40.943 40.800 0.004 0.000 0.953 348 D HN 0.498 nan 8.370 nan 0.000 0.478 349 S N -0.623 115.072 115.700 -0.008 0.000 2.650 349 S HA 0.090 4.560 4.470 0.000 0.000 0.219 349 S C 1.313 175.904 174.600 -0.015 0.000 0.960 349 S CA 0.024 58.220 58.200 -0.006 0.000 0.925 349 S CB 0.114 63.311 63.200 -0.006 0.000 0.775 349 S HN 0.163 nan 8.310 nan 0.000 0.525 350 E N 0.480 120.665 120.200 -0.024 0.000 2.489 350 E HA 0.133 4.483 4.350 0.000 0.000 0.204 350 E C 0.035 176.618 176.600 -0.028 0.000 1.006 350 E CA 0.016 56.392 56.400 -0.040 0.000 0.936 350 E CB 0.347 30.006 29.700 -0.069 0.000 1.002 350 E HN 0.499 nan 8.360 nan 0.000 0.488 351 Q N 0.911 120.715 119.800 0.005 0.000 2.226 351 Q HA 0.335 4.675 4.340 0.000 0.000 0.256 351 Q C -2.349 173.672 176.000 0.035 0.000 0.962 351 Q CA -2.466 53.365 55.803 0.046 0.000 0.887 351 Q CB 0.179 28.993 28.738 0.127 0.000 1.282 351 Q HN -0.056 nan 8.270 nan 0.000 0.449 352 P HA 0.014 nan 4.420 nan 0.000 0.262 352 P C 0.398 177.687 177.300 -0.017 0.000 1.182 352 P CA 0.433 63.541 63.100 0.014 0.000 0.761 352 P CB 0.591 32.303 31.700 0.020 0.000 0.795 353 S N 1.245 116.932 115.700 -0.022 0.000 2.453 353 S HA -0.099 4.371 4.470 0.000 0.000 0.231 353 S C 1.115 175.683 174.600 -0.053 0.000 1.005 353 S CA 0.991 59.175 58.200 -0.025 0.000 0.949 353 S CB -0.389 62.806 63.200 -0.008 0.000 0.774 353 S HN 0.626 nan 8.310 nan 0.000 0.510 354 D N 0.464 120.821 120.400 -0.072 0.000 2.319 354 D HA 0.176 4.816 4.640 0.000 0.000 0.230 354 D C 1.037 177.180 176.300 -0.261 0.000 1.094 354 D CA 0.236 54.185 54.000 -0.084 0.000 0.856 354 D CB 0.143 40.918 40.800 -0.042 0.000 0.915 354 D HN 0.363 nan 8.370 nan 0.000 0.517 355 A N 0.921 123.526 122.820 -0.359 0.000 2.303 355 A HA 0.050 4.370 4.320 0.000 0.000 0.217 355 A C 1.013 178.106 177.584 -0.817 0.000 1.205 355 A CA -0.271 51.327 52.037 -0.732 0.000 0.875 355 A CB -0.055 18.596 19.000 -0.582 0.000 0.910 355 A HN 0.028 nan 8.150 nan 0.000 0.501 356 K N 0.666 120.834 120.400 -0.387 0.000 3.035 356 K HA -0.129 4.191 4.320 0.000 0.000 0.262 356 K C -0.207 176.339 176.600 -0.090 0.000 1.024 356 K CA 0.781 56.960 56.287 -0.181 0.000 0.748 356 K CB -2.269 30.174 32.500 -0.094 0.000 1.247 356 K HN 0.447 nan 8.250 nan 0.000 0.482 357 S N -0.504 115.185 115.700 -0.018 0.000 2.564 357 S HA 0.358 4.828 4.470 0.000 0.000 0.278 357 S C 1.116 175.828 174.600 0.186 0.000 1.333 357 S CA 0.319 58.616 58.200 0.161 0.000 1.048 357 S CB 1.285 64.682 63.200 0.328 0.000 0.900 357 S HN 0.491 nan 8.310 nan 0.000 0.505 358 G N 3.677 112.615 108.800 0.230 0.000 4.803 358 G HA2 0.287 4.247 3.960 0.000 0.000 0.266 358 G HA3 0.287 4.247 3.960 0.000 0.000 0.266 358 G C -1.875 172.957 174.900 -0.113 0.000 1.111 358 G CA -0.819 44.356 45.100 0.126 0.000 0.874 358 G HN 0.484 nan 8.290 nan 0.000 0.555 359 P HA -0.292 nan 4.420 nan 0.000 0.216 359 P C 1.683 178.866 177.300 -0.194 0.000 1.167 359 P CA 1.495 64.501 63.100 -0.157 0.000 0.914 359 P CB 0.190 31.725 31.700 -0.275 0.000 0.793 360 Q N -0.348 119.361 119.800 -0.152 0.000 2.112 360 Q HA -0.207 4.133 4.340 0.000 0.000 0.206 360 Q C 2.152 177.997 176.000 -0.257 0.000 0.987 360 Q CA 1.668 57.370 55.803 -0.167 0.000 0.858 360 Q CB -0.588 28.078 28.738 -0.120 0.000 0.905 360 Q HN 0.492 nan 8.270 nan 0.000 0.420 361 E N 0.849 120.901 120.200 -0.246 0.000 2.216 361 E HA -0.143 4.207 4.350 0.000 0.000 0.192 361 E C 2.000 178.350 176.600 -0.418 0.000 0.988 361 E CA 0.529 56.778 56.400 -0.252 0.000 0.834 361 E CB -0.377 29.316 29.700 -0.012 0.000 0.772 361 E HN 0.258 nan 8.360 nan 0.000 0.479 362 L N 1.639 122.428 121.223 -0.724 0.000 1.989 362 L HA -0.146 4.194 4.340 0.000 0.000 0.211 362 L C 2.398 179.063 176.870 -0.342 0.000 1.071 362 L CA 1.422 55.821 54.840 -0.734 0.000 0.749 362 L CB -0.704 40.970 42.059 -0.641 0.000 0.890 362 L HN -0.061 nan 8.230 nan 0.000 0.431 363 V N -0.056 119.754 119.914 -0.173 0.000 2.332 363 V HA -0.366 3.754 4.120 0.000 0.000 0.248 363 V C 2.616 178.585 176.094 -0.210 0.000 1.055 363 V CA 2.243 64.524 62.300 -0.033 0.000 1.038 363 V CB -0.807 31.056 31.823 0.066 0.000 0.651 363 V HN 0.614 nan 8.190 nan 0.000 0.450 364 Q N -0.707 118.841 119.800 -0.420 0.000 2.167 364 Q HA -0.253 4.087 4.340 0.000 0.000 0.202 364 Q C 2.333 178.171 176.000 -0.270 0.000 0.970 364 Q CA 1.569 56.986 55.803 -0.644 0.000 0.855 364 Q CB -0.213 27.916 28.738 -1.014 0.000 0.911 364 Q HN 0.677 nan 8.270 nan 0.000 0.438 365 Q N 0.523 120.194 119.800 -0.213 0.000 2.016 365 Q HA -0.155 4.185 4.340 0.000 0.000 0.200 365 Q C 2.202 178.089 176.000 -0.187 0.000 0.978 365 Q CA 1.565 57.302 55.803 -0.110 0.000 0.833 365 Q CB 0.106 28.853 28.738 0.014 0.000 0.895 365 Q HN 0.267 nan 8.270 nan 0.000 0.427 366 V N 1.589 121.252 119.914 -0.418 0.000 2.255 366 V HA -0.307 3.813 4.120 0.000 0.000 0.247 366 V C 2.472 178.280 176.094 -0.477 0.000 1.051 366 V CA 1.710 63.626 62.300 -0.641 0.000 1.018 366 V CB -0.702 30.267 31.823 -1.422 0.000 0.641 366 V HN 0.385 nan 8.190 nan 0.000 0.445 367 L N -0.168 120.807 121.223 -0.413 0.000 2.017 367 L HA -0.157 4.183 4.340 0.000 0.000 0.208 367 L C 2.654 179.225 176.870 -0.499 0.000 1.073 367 L CA 1.842 56.325 54.840 -0.595 0.000 0.745 367 L CB -0.982 40.762 42.059 -0.525 0.000 0.894 367 L HN 0.310 nan 8.230 nan 0.000 0.432 368 S N 0.465 116.211 115.700 0.076 0.000 2.370 368 S HA -0.157 4.313 4.470 0.000 0.000 0.226 368 S C 2.056 176.836 174.600 0.299 0.000 1.033 368 S CA 1.352 59.851 58.200 0.499 0.000 1.011 368 S CB -0.710 62.764 63.200 0.457 0.000 0.852 368 S HN 0.628 nan 8.310 nan 0.000 0.457 369 G N 1.129 109.962 108.800 0.055 0.000 2.418 369 G HA2 -0.058 3.903 3.960 0.000 0.000 0.217 369 G HA3 -0.058 3.903 3.960 0.000 0.000 0.217 369 G C 1.403 176.306 174.900 0.005 0.000 1.158 369 G CA 0.977 46.089 45.100 0.018 0.000 0.771 369 G HN 0.566 nan 8.290 nan 0.000 0.545 370 G N -0.027 108.702 108.800 -0.119 0.000 2.414 370 G HA2 -0.161 3.799 3.960 0.000 0.000 0.215 370 G HA3 -0.161 3.799 3.960 0.000 0.000 0.215 370 G C 1.584 176.505 174.900 0.036 0.000 1.188 370 G CA 0.835 45.854 45.100 -0.135 0.000 0.783 370 G HN 0.364 nan 8.290 nan 0.000 0.537 371 W N 0.960 122.335 121.300 0.124 0.000 2.374 371 W HA 0.009 4.669 4.660 0.000 0.000 0.288 371 W C 2.654 179.283 176.519 0.184 0.000 1.218 371 W CA 0.857 58.271 57.345 0.114 0.000 1.245 371 W CB -0.690 28.797 29.460 0.045 0.000 1.126 371 W HN 0.215 nan 8.180 nan 0.000 0.545 372 R N 1.069 121.861 120.500 0.486 0.000 2.080 372 R HA -0.156 4.185 4.340 0.000 0.000 0.236 372 R C 1.778 178.193 176.300 0.191 0.000 1.137 372 R CA 1.762 58.067 56.100 0.341 0.000 0.943 372 R CB -0.587 29.854 30.300 0.234 0.000 0.846 372 R HN -0.169 nan 8.270 nan 0.000 0.431 373 E N 0.552 120.831 120.200 0.131 0.000 2.516 373 E HA -0.083 4.267 4.350 0.000 0.000 0.199 373 E C -0.198 176.448 176.600 0.077 0.000 1.069 373 E CA 0.719 57.164 56.400 0.075 0.000 0.876 373 E CB -0.221 29.499 29.700 0.034 0.000 0.843 373 E HN 0.374 nan 8.360 nan 0.000 0.530 374 D N -0.016 120.458 120.400 0.123 0.000 2.775 374 D HA -0.179 4.461 4.640 0.000 0.000 0.235 374 D C -0.241 176.106 176.300 0.078 0.000 1.120 374 D CA 0.594 54.662 54.000 0.114 0.000 0.708 374 D CB -1.550 39.300 40.800 0.083 0.000 1.084 374 D HN 0.424 nan 8.370 nan 0.000 0.434 375 I N -3.493 117.120 120.570 0.072 0.000 3.217 375 I HA 0.680 4.850 4.170 0.000 0.000 0.308 375 I C 0.215 176.347 176.117 0.024 0.000 1.091 375 I CA -1.268 60.040 61.300 0.013 0.000 1.013 375 I CB 1.398 39.382 38.000 -0.026 0.000 1.250 375 I HN -0.164 nan 8.210 nan 0.000 0.496 376 R N 1.087 121.541 120.500 -0.077 0.000 2.474 376 R HA 0.743 5.083 4.340 0.000 0.000 0.295 376 R C -1.354 174.915 176.300 -0.051 0.000 0.980 376 R CA -0.836 55.209 56.100 -0.092 0.000 0.934 376 R CB 2.150 32.168 30.300 -0.470 0.000 1.101 376 R HN 0.469 nan 8.270 nan 0.000 0.469 377 V N 2.028 121.984 119.914 0.070 0.000 2.487 377 V HA 0.706 4.826 4.120 0.000 0.000 0.298 377 V C -0.392 175.802 176.094 0.167 0.000 1.028 377 V CA -0.558 61.742 62.300 -0.001 0.000 0.860 377 V CB 1.610 33.241 31.823 -0.320 0.000 0.991 377 V HN 0.976 nan 8.190 nan 0.000 0.427 378 A N 3.315 126.225 122.820 0.149 0.000 2.437 378 A HA 1.083 5.403 4.320 0.000 0.000 0.292 378 A C -0.019 177.671 177.584 0.178 0.000 1.173 378 A CA -0.158 52.010 52.037 0.218 0.000 0.785 378 A CB 2.122 21.266 19.000 0.241 0.000 1.351 378 A HN 1.340 nan 8.150 nan 0.000 0.431 379 G N -1.121 107.789 108.800 0.184 0.000 2.600 379 G HA2 0.607 4.568 3.960 0.000 0.000 0.293 379 G HA3 0.607 4.568 3.960 0.000 0.000 0.293 379 G C -1.571 173.394 174.900 0.109 0.000 1.408 379 G CA -0.565 44.617 45.100 0.137 0.000 0.782 379 G HN 0.745 nan 8.290 nan 0.000 0.482 380 E N -0.371 119.845 120.200 0.027 0.000 2.423 380 E HA 0.345 4.695 4.350 0.000 0.000 0.269 380 E C -0.730 175.823 176.600 -0.079 0.000 0.948 380 E CA -1.126 55.278 56.400 0.005 0.000 0.802 380 E CB 1.847 31.540 29.700 -0.011 0.000 1.339 380 E HN 0.612 nan 8.360 nan 0.000 0.445 381 N N 0.126 118.751 118.700 -0.124 0.000 2.524 381 N HA 0.224 4.964 4.740 0.000 0.000 0.283 381 N C 0.011 175.399 175.510 -0.203 0.000 1.142 381 N CA -0.147 52.787 53.050 -0.193 0.000 0.984 381 N CB 1.813 40.129 38.487 -0.285 0.000 1.155 381 N HN 0.516 nan 8.380 nan 0.000 0.467 382 A N 2.027 124.723 122.820 -0.207 0.000 1.935 382 A HA 0.171 4.491 4.320 0.000 0.000 0.214 382 A C 0.926 178.412 177.584 -0.163 0.000 1.178 382 A CA 0.590 52.529 52.037 -0.164 0.000 0.640 382 A CB -0.114 18.805 19.000 -0.134 0.000 0.825 382 A HN 0.645 nan 8.150 nan 0.000 0.447 383 L N -0.905 120.193 121.223 -0.209 0.000 2.323 383 L HA 0.432 4.772 4.340 0.000 0.000 0.265 383 L C -2.673 174.018 176.870 -0.299 0.000 1.012 383 L CA -2.574 52.139 54.840 -0.212 0.000 0.820 383 L CB 1.641 43.585 42.059 -0.191 0.000 1.334 383 L HN -0.153 nan 8.230 nan 0.000 0.427 384 P HA 0.160 nan 4.420 nan 0.000 0.265 384 P C -1.102 175.876 177.300 -0.537 0.000 1.222 384 P CA 0.066 62.913 63.100 -0.422 0.000 0.767 384 P CB 0.385 31.919 31.700 -0.277 0.000 0.801 385 R N 2.855 122.937 120.500 -0.697 0.000 2.771 385 R HA 0.365 4.705 4.340 0.000 0.000 0.274 385 R C -0.431 175.411 176.300 -0.764 0.000 0.987 385 R CA -0.554 55.163 56.100 -0.638 0.000 0.908 385 R CB 1.592 31.610 30.300 -0.470 0.000 1.213 385 R HN 0.409 nan 8.270 nan 0.000 0.468 386 Y N -0.808 119.398 120.300 -0.157 0.000 2.563 386 Y HA 0.105 4.655 4.550 0.000 0.000 0.250 386 Y C 0.382 176.178 175.900 -0.172 0.000 1.126 386 Y CA -0.678 57.376 58.100 -0.077 0.000 1.231 386 Y CB 0.807 39.297 38.460 0.050 0.000 1.288 386 Y HN 0.483 nan 8.280 nan 0.000 0.537 387 D N -0.182 120.083 120.400 -0.226 0.000 2.217 387 D HA 0.364 5.004 4.640 0.000 0.000 0.248 387 D C 1.080 177.267 176.300 -0.188 0.000 1.008 387 D CA -0.038 53.889 54.000 -0.123 0.000 0.914 387 D CB 2.353 43.107 40.800 -0.077 0.000 1.182 387 D HN 0.038 nan 8.370 nan 0.000 0.451 388 A N 1.743 124.576 122.820 0.023 0.000 2.032 388 A HA -0.234 4.086 4.320 0.000 0.000 0.221 388 A C 2.207 179.805 177.584 0.023 0.000 1.165 388 A CA 2.678 54.775 52.037 0.101 0.000 0.645 388 A CB -1.163 17.897 19.000 0.101 0.000 0.807 388 A HN 0.821 nan 8.150 nan 0.000 0.453 389 T N -2.000 112.527 114.554 -0.046 0.000 2.737 389 T HA 0.033 4.384 4.350 0.000 0.000 0.265 389 T C 1.985 176.628 174.700 -0.096 0.000 1.038 389 T CA 1.966 64.034 62.100 -0.053 0.000 1.144 389 T CB -0.694 68.151 68.868 -0.038 0.000 0.866 389 T HN 0.654 nan 8.240 nan 0.000 0.434 390 A N 0.862 123.558 122.820 -0.208 0.000 1.873 390 A HA -0.040 4.280 4.320 0.000 0.000 0.218 390 A C 2.274 179.736 177.584 -0.203 0.000 1.193 390 A CA 1.915 53.790 52.037 -0.270 0.000 0.629 390 A CB -1.462 17.260 19.000 -0.462 0.000 0.826 390 A HN 0.624 nan 8.150 nan 0.000 0.447 391 Y N 1.054 121.259 120.300 -0.159 0.000 2.165 391 Y HA -0.202 4.348 4.550 0.000 0.000 0.286 391 Y C 2.402 178.259 175.900 -0.071 0.000 1.155 391 Y CA 1.226 59.184 58.100 -0.238 0.000 1.164 391 Y CB -0.746 37.604 38.460 -0.183 0.000 0.978 391 Y HN 0.400 nan 8.280 nan 0.000 0.513 392 N N -0.103 118.672 118.700 0.126 0.000 2.396 392 N HA -0.141 4.599 4.740 0.000 0.000 0.180 392 N C 1.759 177.321 175.510 0.087 0.000 1.028 392 N CA 0.854 53.967 53.050 0.106 0.000 0.893 392 N CB -0.187 38.348 38.487 0.080 0.000 0.967 392 N HN 0.373 nan 8.380 nan 0.000 0.440 393 Q N 1.494 121.326 119.800 0.053 0.000 2.046 393 Q HA 0.102 4.442 4.340 0.000 0.000 0.200 393 Q C 2.026 178.085 176.000 0.098 0.000 0.975 393 Q CA 1.032 56.870 55.803 0.059 0.000 0.836 393 Q CB -0.351 28.388 28.738 0.002 0.000 0.896 393 Q HN 0.334 nan 8.270 nan 0.000 0.428 394 I N -0.100 120.520 120.570 0.083 0.000 2.264 394 I HA -0.275 3.896 4.170 0.000 0.000 0.248 394 I C 1.946 178.184 176.117 0.201 0.000 1.111 394 I CA 1.027 62.409 61.300 0.135 0.000 1.382 394 I CB -0.242 37.824 38.000 0.109 0.000 1.060 394 I HN 0.210 nan 8.210 nan 0.000 0.418 395 I N -0.110 120.582 120.570 0.204 0.000 2.394 395 I HA -0.267 3.903 4.170 0.000 0.000 0.251 395 I C 2.372 178.542 176.117 0.089 0.000 1.136 395 I CA 0.944 62.338 61.300 0.157 0.000 1.425 395 I CB -0.205 37.874 38.000 0.131 0.000 1.079 395 I HN 0.231 nan 8.210 nan 0.000 0.425 396 L N 0.803 122.087 121.223 0.102 0.000 2.044 396 L HA -0.122 4.219 4.340 0.000 0.000 0.205 396 L C 2.161 179.059 176.870 0.047 0.000 1.075 396 L CA 1.831 56.715 54.840 0.073 0.000 0.747 396 L CB -0.771 41.372 42.059 0.141 0.000 0.903 396 L HN 0.155 nan 8.230 nan 0.000 0.435 397 N N 0.404 119.221 118.700 0.196 0.000 2.149 397 N HA -0.174 4.566 4.740 0.000 0.000 0.188 397 N C 1.831 177.456 175.510 0.192 0.000 1.019 397 N CA 1.591 54.821 53.050 0.299 0.000 0.857 397 N CB -0.487 38.201 38.487 0.336 0.000 0.997 397 N HN 0.550 nan 8.380 nan 0.000 0.426 398 A N 0.258 123.166 122.820 0.146 0.000 1.933 398 A HA -0.053 4.267 4.320 0.000 0.000 0.218 398 A C 1.034 178.642 177.584 0.041 0.000 1.175 398 A CA 1.326 53.442 52.037 0.132 0.000 0.628 398 A CB 0.037 19.096 19.000 0.098 0.000 0.814 398 A HN 0.193 nan 8.150 nan 0.000 0.444 399 K N -1.057 119.306 120.400 -0.061 0.000 2.992 399 K HA 0.226 4.546 4.320 0.000 0.000 0.178 399 K C -2.453 173.982 176.600 -0.275 0.000 1.122 399 K CA -1.467 54.719 56.287 -0.168 0.000 0.926 399 K CB 1.638 34.062 32.500 -0.127 0.000 1.121 399 K HN 0.076 nan 8.250 nan 0.000 0.610 400 P HA -0.200 nan 4.420 nan 0.000 0.217 400 P C 0.509 177.507 177.300 -0.503 0.000 1.148 400 P CA 1.307 63.898 63.100 -0.847 0.000 0.828 400 P CB 0.297 30.988 31.700 -1.682 0.000 0.783 401 Q N -0.945 118.628 119.800 -0.379 0.000 2.189 401 Q HA 0.386 4.726 4.340 0.000 0.000 0.221 401 Q C 0.650 176.556 176.000 -0.157 0.000 0.848 401 Q CA -0.036 55.633 55.803 -0.222 0.000 1.007 401 Q CB 0.156 28.771 28.738 -0.206 0.000 1.116 401 Q HN 0.160 nan 8.270 nan 0.000 0.481 402 G N -0.135 108.574 108.800 -0.152 0.000 2.796 402 G HA2 -0.253 3.707 3.960 0.000 0.000 0.226 402 G HA3 -0.253 3.707 3.960 0.000 0.000 0.226 402 G C -0.495 174.339 174.900 -0.109 0.000 1.381 402 G CA -0.691 44.346 45.100 -0.105 0.000 0.867 402 G HN 0.126 nan 8.290 nan 0.000 0.552 403 V N 1.140 121.003 119.914 -0.084 0.000 2.649 403 V HA 0.411 4.531 4.120 0.000 0.000 0.292 403 V C 0.694 176.744 176.094 -0.074 0.000 1.055 403 V CA -0.068 62.184 62.300 -0.080 0.000 1.023 403 V CB 1.607 33.391 31.823 -0.065 0.000 0.992 403 V HN 0.863 nan 8.190 nan 0.000 0.480 404 N N 3.620 122.276 118.700 -0.074 0.000 2.462 404 N HA 0.209 4.949 4.740 0.000 0.000 0.242 404 N C 0.470 175.951 175.510 -0.049 0.000 1.010 404 N CA -0.221 52.792 53.050 -0.063 0.000 0.939 404 N CB 0.631 39.076 38.487 -0.069 0.000 1.127 404 N HN 0.517 nan 8.380 nan 0.000 0.509 405 N N 2.388 121.062 118.700 -0.042 0.000 2.571 405 N HA -0.004 4.737 4.740 0.000 0.000 0.189 405 N C -0.189 175.303 175.510 -0.031 0.000 1.154 405 N CA 0.548 53.577 53.050 -0.035 0.000 0.907 405 N CB 0.160 38.629 38.487 -0.031 0.000 0.977 405 N HN 0.535 nan 8.380 nan 0.000 0.449 406 N N -1.062 117.618 118.700 -0.034 0.000 2.170 406 N HA 0.329 5.069 4.740 0.000 0.000 0.222 406 N C 0.219 175.711 175.510 -0.031 0.000 1.218 406 N CA 0.052 53.084 53.050 -0.030 0.000 0.889 406 N CB 1.528 39.998 38.487 -0.029 0.000 1.083 406 N HN 0.173 nan 8.380 nan 0.000 0.520 407 G N -0.273 108.506 108.800 -0.035 0.000 2.404 407 G HA2 0.151 4.112 3.960 0.000 0.000 0.253 407 G HA3 0.151 4.112 3.960 0.000 0.000 0.253 407 G C -3.206 171.671 174.900 -0.038 0.000 1.253 407 G CA -0.677 44.403 45.100 -0.034 0.000 0.917 407 G HN -0.147 nan 8.290 nan 0.000 0.480 408 P HA 0.438 nan 4.420 nan 0.000 0.284 408 P C -2.717 174.537 177.300 -0.077 0.000 1.258 408 P CA -1.582 61.491 63.100 -0.044 0.000 0.824 408 P CB 0.743 32.424 31.700 -0.032 0.000 1.038 409 P HA 0.067 nan 4.420 nan 0.000 0.269 409 P C 0.880 178.060 177.300 -0.200 0.000 1.209 409 P CA -0.083 62.927 63.100 -0.151 0.000 0.776 409 P CB 0.639 32.233 31.700 -0.177 0.000 0.876 410 K N 1.414 121.676 120.400 -0.229 0.000 2.209 410 K HA -0.058 4.262 4.320 0.000 0.000 0.204 410 K C -0.146 176.169 176.600 -0.475 0.000 1.048 410 K CA 1.130 57.246 56.287 -0.285 0.000 0.940 410 K CB -0.015 32.341 32.500 -0.241 0.000 0.729 410 K HN 0.238 nan 8.250 nan 0.000 0.451 411 L N 0.801 121.683 121.223 -0.569 0.000 2.438 411 L HA 0.326 4.666 4.340 0.000 0.000 0.270 411 L C -1.252 175.177 176.870 -0.736 0.000 0.972 411 L CA -0.363 53.903 54.840 -0.956 0.000 0.831 411 L CB 1.741 43.099 42.059 -1.169 0.000 1.273 411 L HN 0.235 nan 8.230 nan 0.000 0.405 412 S N 3.043 118.356 115.700 -0.645 0.000 2.537 412 S HA 0.751 5.221 4.470 0.000 0.000 0.270 412 S C -0.671 174.044 174.600 0.191 0.000 1.142 412 S CA -0.932 57.155 58.200 -0.189 0.000 0.870 412 S CB 1.435 64.583 63.200 -0.087 0.000 1.112 412 S HN 0.428 nan 8.310 nan 0.000 0.466 413 M N 2.059 121.871 119.600 0.353 0.000 2.247 413 M HA 0.375 4.856 4.480 0.000 0.000 0.326 413 M C 0.467 177.024 176.300 0.428 0.000 1.134 413 M CA -0.467 55.125 55.300 0.486 0.000 1.136 413 M CB 0.382 33.217 32.600 0.392 0.000 1.454 413 M HN 0.872 nan 8.290 nan 0.000 0.467 414 F N 0.576 120.707 119.950 0.301 0.000 2.367 414 F HA 0.244 4.771 4.527 0.000 0.000 0.298 414 F C 0.877 176.941 175.800 0.441 0.000 1.094 414 F CA 0.981 59.170 58.000 0.314 0.000 1.409 414 F CB 0.339 39.433 39.000 0.157 0.000 1.064 414 F HN 0.526 nan 8.300 nan 0.000 0.528 415 G N -0.698 108.329 108.800 0.378 0.000 2.387 415 G HA2 0.464 4.424 3.960 0.000 0.000 0.294 415 G HA3 0.464 4.424 3.960 0.000 0.000 0.294 415 G C -2.304 172.796 174.900 0.333 0.000 1.509 415 G CA -0.586 44.729 45.100 0.359 0.000 0.806 415 G HN -0.053 nan 8.290 nan 0.000 0.546 416 V N 0.597 120.705 119.914 0.323 0.000 2.525 416 V HA 0.562 4.683 4.120 0.000 0.000 0.299 416 V C -0.151 176.174 176.094 0.385 0.000 1.034 416 V CA -0.613 61.872 62.300 0.309 0.000 0.863 416 V CB 2.058 34.059 31.823 0.296 0.000 0.999 416 V HN 0.834 nan 8.190 nan 0.000 0.423 417 T N 5.318 120.081 114.554 0.347 0.000 3.005 417 T HA 0.284 4.634 4.350 0.000 0.000 0.323 417 T C -0.301 174.589 174.700 0.316 0.000 1.131 417 T CA -0.057 62.261 62.100 0.363 0.000 0.977 417 T CB -0.411 68.603 68.868 0.245 0.000 1.055 417 T HN 0.511 nan 8.240 nan 0.000 0.562 418 Y N 3.394 123.878 120.300 0.307 0.000 2.788 418 Y HA 0.119 4.669 4.550 -0.000 0.000 0.341 418 Y C 0.125 176.150 175.900 0.208 0.000 1.258 418 Y CA -0.454 57.825 58.100 0.298 0.000 1.503 418 Y CB 0.386 39.150 38.460 0.507 0.000 1.325 418 Y HN 0.536 nan 8.280 nan 0.000 0.614 419 L N 7.281 128.181 121.223 -0.539 0.000 2.255 419 L HA 0.461 4.801 4.340 0.000 0.000 0.289 419 L C -1.102 175.690 176.870 -0.129 0.000 1.046 419 L CA -0.473 54.205 54.840 -0.271 0.000 0.816 419 L CB -0.114 41.751 42.059 -0.324 0.000 1.197 419 L HN 0.844 nan 8.230 nan 0.000 0.427 420 R N 3.825 124.414 120.500 0.148 0.000 0.952 420 R HA -0.081 4.259 4.340 0.000 0.000 0.431 420 R C -1.465 175.019 176.300 0.308 0.000 1.355 420 R CA 0.302 56.519 56.100 0.196 0.000 0.980 420 R CB -0.767 29.605 30.300 0.119 0.000 3.071 420 R HN 0.675 nan 8.270 nan 0.000 0.517 421 L N 3.750 125.103 121.223 0.216 0.000 2.387 421 L HA 0.535 4.875 4.340 0.000 0.000 0.259 421 L C -0.265 176.674 176.870 0.115 0.000 1.050 421 L CA -0.056 54.878 54.840 0.158 0.000 0.922 421 L CB 0.617 42.758 42.059 0.137 0.000 1.280 421 L HN 0.788 nan 8.230 nan 0.000 0.449 422 S N 1.251 117.024 115.700 0.121 0.000 2.739 422 S HA 0.434 4.904 4.470 0.000 0.000 0.306 422 S C 0.554 175.166 174.600 0.020 0.000 1.115 422 S CA -0.846 57.405 58.200 0.085 0.000 0.985 422 S CB 1.696 64.972 63.200 0.127 0.000 1.133 422 S HN 0.488 nan 8.310 nan 0.000 0.541 423 D N 0.907 121.304 120.400 -0.005 0.000 2.144 423 D HA -0.099 4.541 4.640 0.000 0.000 0.199 423 D C 1.050 177.298 176.300 -0.086 0.000 0.984 423 D CA 1.439 55.407 54.000 -0.053 0.000 0.834 423 D CB -0.444 40.331 40.800 -0.042 0.000 0.955 423 D HN 0.594 nan 8.370 nan 0.000 0.465 424 D N 0.298 120.650 120.400 -0.080 0.000 2.104 424 D HA -0.151 4.490 4.640 0.000 0.000 0.194 424 D C 1.993 178.130 176.300 -0.273 0.000 0.994 424 D CA 0.425 54.300 54.000 -0.208 0.000 0.830 424 D CB -0.228 40.437 40.800 -0.224 0.000 0.959 424 D HN 0.094 nan 8.370 nan 0.000 0.452 425 L N 0.087 121.261 121.223 -0.083 0.000 2.083 425 L HA -0.086 4.255 4.340 0.000 0.000 0.209 425 L C 1.570 178.441 176.870 0.002 0.000 1.083 425 L CA 1.465 56.319 54.840 0.024 0.000 0.752 425 L CB -0.322 41.797 42.059 0.100 0.000 0.899 425 L HN 0.049 nan 8.230 nan 0.000 0.433 426 L N -0.129 121.015 121.223 -0.131 0.000 2.552 426 L HA 0.053 4.393 4.340 0.000 0.000 0.227 426 L C 1.246 177.970 176.870 -0.244 0.000 1.146 426 L CA 0.722 55.352 54.840 -0.349 0.000 0.858 426 L CB -1.478 40.358 42.059 -0.372 0.000 0.969 426 L HN 0.518 nan 8.230 nan 0.000 0.451 427 Q N 0.993 120.713 119.800 -0.133 0.000 2.395 427 Q HA -0.104 4.236 4.340 0.000 0.000 0.271 427 Q C 1.242 177.229 176.000 -0.021 0.000 1.026 427 Q CA 0.145 55.891 55.803 -0.095 0.000 0.900 427 Q CB 0.955 29.627 28.738 -0.110 0.000 1.266 427 Q HN 0.128 nan 8.270 nan 0.000 0.430 428 K N 2.597 122.990 120.400 -0.012 0.000 1.980 428 K HA -0.202 4.118 4.320 0.000 0.000 0.223 428 K C 1.663 178.311 176.600 0.080 0.000 1.052 428 K CA 2.453 58.764 56.287 0.040 0.000 0.974 428 K CB -0.590 31.921 32.500 0.019 0.000 0.734 428 K HN 0.710 nan 8.250 nan 0.000 0.447 429 S N 1.573 117.300 115.700 0.046 0.000 2.374 429 S HA -0.151 4.319 4.470 0.000 0.000 0.227 429 S C 1.764 176.419 174.600 0.091 0.000 1.037 429 S CA 1.540 59.774 58.200 0.058 0.000 1.024 429 S CB -0.525 62.696 63.200 0.035 0.000 0.861 429 S HN 0.367 nan 8.310 nan 0.000 0.456 430 N N 1.160 119.904 118.700 0.073 0.000 2.007 430 N HA -0.073 4.668 4.740 0.000 0.000 0.197 430 N C 1.380 177.025 175.510 0.225 0.000 1.050 430 N CA 1.165 54.283 53.050 0.114 0.000 0.856 430 N CB -0.814 37.643 38.487 -0.050 0.000 1.050 430 N HN 0.325 nan 8.380 nan 0.000 0.423 431 F N 1.703 121.659 119.950 0.010 0.000 2.192 431 F HA -0.158 4.369 4.527 0.001 0.000 0.301 431 F C 2.076 177.932 175.800 0.094 0.000 1.079 431 F CA 1.102 59.119 58.000 0.028 0.000 1.303 431 F CB -0.558 38.430 39.000 -0.021 0.000 1.024 431 F HN 0.079 nan 8.300 nan 0.000 0.494 432 N N 0.156 118.958 118.700 0.171 0.000 2.166 432 N HA -0.172 4.568 4.740 0.000 0.000 0.186 432 N C 1.677 177.197 175.510 0.017 0.000 1.019 432 N CA 1.780 54.871 53.050 0.068 0.000 0.856 432 N CB -0.214 38.323 38.487 0.084 0.000 0.993 432 N HN 0.334 nan 8.380 nan 0.000 0.426 433 I N -1.197 119.426 120.570 0.089 0.000 2.406 433 I HA -0.098 4.072 4.170 0.000 0.000 0.249 433 I C 1.706 177.806 176.117 -0.028 0.000 1.122 433 I CA 0.437 61.797 61.300 0.100 0.000 1.431 433 I CB -0.370 37.795 38.000 0.274 0.000 1.087 433 I HN 0.036 nan 8.210 nan 0.000 0.424 434 F N 2.468 122.278 119.950 -0.234 0.000 2.065 434 F HA -0.270 4.258 4.527 0.001 0.000 0.298 434 F C 2.432 177.933 175.800 -0.499 0.000 1.112 434 F CA 1.847 59.564 58.000 -0.472 0.000 1.212 434 F CB -0.273 38.451 39.000 -0.460 0.000 0.975 434 F HN -0.160 nan 8.300 nan 0.000 0.476 435 K N -0.055 120.123 120.400 -0.371 0.000 2.160 435 K HA -0.214 4.106 4.320 0.000 0.000 0.206 435 K C 2.085 178.448 176.600 -0.395 0.000 1.047 435 K CA 1.635 57.666 56.287 -0.427 0.000 0.930 435 K CB -0.133 32.182 32.500 -0.310 0.000 0.720 435 K HN 0.243 nan 8.250 nan 0.000 0.450 436 K N -0.161 120.059 120.400 -0.300 0.000 2.116 436 K HA -0.081 4.239 4.320 0.000 0.000 0.203 436 K C 2.007 178.421 176.600 -0.311 0.000 1.052 436 K CA 0.824 56.964 56.287 -0.245 0.000 0.952 436 K CB -0.184 32.239 32.500 -0.128 0.000 0.729 436 K HN 0.128 nan 8.250 nan 0.000 0.446 437 F N 2.287 121.882 119.950 -0.592 0.000 2.095 437 F HA -0.221 4.307 4.527 0.000 0.000 0.298 437 F C 1.888 177.264 175.800 -0.706 0.000 1.104 437 F CA 1.134 58.724 58.000 -0.684 0.000 1.232 437 F CB -0.665 37.627 39.000 -1.181 0.000 0.987 437 F HN -0.305 nan 8.300 nan 0.000 0.475 438 V N 0.934 120.145 119.914 -1.171 0.000 2.287 438 V HA -0.297 3.823 4.120 0.000 0.000 0.248 438 V C 2.509 177.990 176.094 -1.022 0.000 1.053 438 V CA 1.923 63.439 62.300 -1.306 0.000 1.027 438 V CB -1.036 30.116 31.823 -1.118 0.000 0.646 438 V HN 0.519 nan 8.190 nan 0.000 0.447 439 L N 0.060 120.903 121.223 -0.633 0.000 2.079 439 L HA -0.176 4.164 4.340 0.000 0.000 0.210 439 L C 2.420 179.063 176.870 -0.378 0.000 1.081 439 L CA 2.006 56.597 54.840 -0.414 0.000 0.752 439 L CB -0.619 41.288 42.059 -0.252 0.000 0.896 439 L HN 0.179 nan 8.230 nan 0.000 0.433 440 K N -1.244 118.924 120.400 -0.387 0.000 2.116 440 K HA -0.012 4.309 4.320 0.000 0.000 0.203 440 K C 2.067 178.470 176.600 -0.329 0.000 1.052 440 K CA 1.027 57.148 56.287 -0.276 0.000 0.952 440 K CB -0.409 31.988 32.500 -0.171 0.000 0.729 440 K HN 0.305 nan 8.250 nan 0.000 0.446 441 M N 0.625 119.910 119.600 -0.525 0.000 2.108 441 M HA -0.182 4.298 4.480 0.000 0.000 0.257 441 M C 1.633 177.645 176.300 -0.480 0.000 1.071 441 M CA 1.743 56.715 55.300 -0.546 0.000 1.093 441 M CB -1.226 30.844 32.600 -0.883 0.000 1.345 441 M HN 0.308 nan 8.290 nan 0.000 0.403 442 H N -0.548 118.100 119.070 -0.702 0.000 2.543 442 H HA 0.274 4.831 4.556 0.000 0.000 0.269 442 H C 0.906 175.973 175.328 -0.434 0.000 1.005 442 H CA 0.043 55.555 56.048 -0.893 0.000 1.146 442 H CB 0.078 29.306 29.762 -0.889 0.000 1.353 442 H HN 0.527 nan 8.280 nan 0.000 0.595 443 A N 1.459 124.153 122.820 -0.211 0.000 2.832 443 A HA -0.284 4.036 4.320 0.000 0.000 0.280 443 A C 0.503 178.030 177.584 -0.096 0.000 1.464 443 A CA 0.876 52.833 52.037 -0.133 0.000 0.804 443 A CB -1.875 17.066 19.000 -0.098 0.000 1.020 443 A HN 0.720 nan 8.150 nan 0.000 0.563 444 D N -2.818 117.517 120.400 -0.108 0.000 3.006 444 D HA -0.144 4.496 4.640 0.000 0.000 0.205 444 D C 0.200 176.476 176.300 -0.039 0.000 1.075 444 D CA 1.937 55.891 54.000 -0.076 0.000 1.000 444 D CB -0.730 40.033 40.800 -0.061 0.000 1.097 444 D HN 0.866 nan 8.370 nan 0.000 0.426 445 Q N 0.660 120.451 119.800 -0.014 0.000 2.193 445 Q HA 0.360 4.700 4.340 0.000 0.000 0.246 445 Q C 0.322 176.357 176.000 0.057 0.000 0.959 445 Q CA -0.317 55.499 55.803 0.022 0.000 0.904 445 Q CB 0.915 29.687 28.738 0.058 0.000 1.238 445 Q HN 0.109 nan 8.270 nan 0.000 0.469 446 D N 0.622 121.055 120.400 0.054 0.000 2.357 446 D HA -0.000 4.640 4.640 0.000 0.000 0.242 446 D C -0.087 176.302 176.300 0.149 0.000 1.153 446 D CA -0.106 53.953 54.000 0.098 0.000 0.918 446 D CB 0.343 41.186 40.800 0.072 0.000 1.181 446 D HN 0.374 nan 8.370 nan 0.000 0.435 447 Y N 0.798 121.146 120.300 0.080 0.000 2.904 447 Y HA -0.047 4.503 4.550 0.001 0.000 0.336 447 Y C -0.295 175.599 175.900 -0.010 0.000 1.263 447 Y CA -0.320 57.818 58.100 0.063 0.000 1.547 447 Y CB 0.353 38.860 38.460 0.078 0.000 1.272 447 Y HN 0.256 nan 8.280 nan 0.000 0.596 448 C N 7.705 126.413 119.300 -0.987 0.000 2.293 448 C HA 0.722 5.182 4.460 0.000 0.000 0.323 448 C C 1.122 175.480 174.990 -1.052 0.000 1.240 448 C CA -0.089 58.388 59.018 -0.901 0.000 1.497 448 C CB -0.712 26.509 27.740 -0.863 0.000 2.171 448 C HN 1.073 nan 8.230 nan 0.000 0.465 449 A N 4.547 126.901 122.820 -0.777 0.000 2.016 449 A HA 0.101 4.421 4.320 0.000 0.000 0.217 449 A C 0.995 178.432 177.584 -0.244 0.000 1.162 449 A CA 0.833 52.608 52.037 -0.437 0.000 0.662 449 A CB -0.258 18.697 19.000 -0.075 0.000 0.812 449 A HN 0.803 nan 8.150 nan 0.000 0.450 450 N N 0.124 118.658 118.700 -0.276 0.000 2.439 450 N HA 0.304 5.045 4.740 0.000 0.000 0.249 450 N C -2.366 172.881 175.510 -0.438 0.000 1.003 450 N CA -2.300 50.592 53.050 -0.262 0.000 0.942 450 N CB 1.471 39.836 38.487 -0.203 0.000 1.115 450 N HN -0.093 nan 8.380 nan 0.000 0.505 451 P HA -0.059 nan 4.420 nan 0.000 0.229 451 P C 1.006 177.809 177.300 -0.827 0.000 1.160 451 P CA 0.713 63.252 63.100 -0.934 0.000 0.777 451 P CB 0.407 31.794 31.700 -0.520 0.000 0.814 452 Q N 0.652 120.185 119.800 -0.444 0.000 2.170 452 Q HA -0.160 4.180 4.340 0.000 0.000 0.203 452 Q C 1.813 177.629 176.000 -0.306 0.000 0.976 452 Q CA 1.439 57.064 55.803 -0.296 0.000 0.858 452 Q CB -0.228 28.396 28.738 -0.190 0.000 0.907 452 Q HN 0.151 nan 8.270 nan 0.000 0.433 453 K N -0.072 120.109 120.400 -0.364 0.000 2.147 453 K HA -0.172 4.149 4.320 0.000 0.000 0.205 453 K C 0.718 177.211 176.600 -0.179 0.000 1.049 453 K CA 1.412 57.551 56.287 -0.246 0.000 0.936 453 K CB -0.033 32.329 32.500 -0.230 0.000 0.722 453 K HN 0.469 nan 8.250 nan 0.000 0.446 454 Y N -0.783 119.367 120.300 -0.251 0.000 2.774 454 Y HA 0.358 4.908 4.550 0.000 0.000 0.305 454 Y C -0.501 175.348 175.900 -0.086 0.000 1.067 454 Y CA -1.121 56.847 58.100 -0.220 0.000 1.304 454 Y CB -1.041 37.193 38.460 -0.377 0.000 1.209 454 Y HN 0.045 nan 8.280 nan 0.000 0.543 455 N N 1.277 119.922 118.700 -0.092 0.000 2.738 455 N HA -0.277 4.463 4.740 0.000 0.000 0.249 455 N C -0.890 174.725 175.510 0.175 0.000 1.047 455 N CA 0.548 53.617 53.050 0.031 0.000 0.707 455 N CB -0.926 37.619 38.487 0.097 0.000 0.937 455 N HN 0.695 nan 8.380 nan 0.000 0.545 456 H N -0.778 118.159 119.070 -0.221 0.000 2.651 456 H HA 0.452 5.008 4.556 0.000 0.000 0.241 456 H C 0.165 175.428 175.328 -0.109 0.000 1.225 456 H CA 0.473 56.452 56.048 -0.115 0.000 0.942 456 H CB 0.397 30.014 29.762 -0.242 0.000 1.996 456 H HN 0.460 nan 8.280 nan 0.000 0.600 457 A N 0.887 123.702 122.820 -0.008 0.000 2.483 457 A HA 0.326 4.647 4.320 0.000 0.000 0.238 457 A C 0.126 177.722 177.584 0.019 0.000 1.070 457 A CA -0.010 52.010 52.037 -0.029 0.000 0.770 457 A CB 0.031 19.005 19.000 -0.044 0.000 1.008 457 A HN 0.446 nan 8.150 nan 0.000 0.497 458 I N 1.822 122.401 120.570 0.015 0.000 2.377 458 I HA 0.341 4.511 4.170 0.000 0.000 0.293 458 I C 0.165 176.284 176.117 0.002 0.000 0.987 458 I CA -0.292 61.024 61.300 0.027 0.000 1.185 458 I CB 1.907 39.933 38.000 0.044 0.000 1.341 458 I HN 0.646 nan 8.210 nan 0.000 0.455 459 T N 5.250 119.800 114.554 -0.007 0.000 2.950 459 T HA 0.424 4.774 4.350 0.000 0.000 0.288 459 T C -2.625 172.065 174.700 -0.017 0.000 1.035 459 T CA -1.786 60.303 62.100 -0.019 0.000 1.028 459 T CB 1.518 70.365 68.868 -0.034 0.000 1.109 459 T HN 0.274 nan 8.240 nan 0.000 0.514 460 P HA 0.144 nan 4.420 nan 0.000 0.271 460 P C -0.107 177.186 177.300 -0.013 0.000 1.220 460 P CA -0.414 62.683 63.100 -0.004 0.000 0.768 460 P CB 0.340 32.038 31.700 -0.003 0.000 0.848 461 L N 4.235 125.465 121.223 0.010 0.000 2.490 461 L HA 0.043 4.383 4.340 0.000 0.000 0.274 461 L C 1.023 177.898 176.870 0.009 0.000 1.201 461 L CA 0.470 55.318 54.840 0.014 0.000 0.869 461 L CB 0.235 42.337 42.059 0.073 0.000 1.123 461 L HN 0.432 nan 8.230 nan 0.000 0.484 462 K N 4.727 125.112 120.400 -0.025 0.000 2.245 462 K HA 0.632 4.953 4.320 0.000 0.000 0.234 462 K C -2.637 174.011 176.600 0.079 0.000 1.021 462 K CA -2.068 54.214 56.287 -0.009 0.000 0.898 462 K CB 0.356 32.802 32.500 -0.089 0.000 1.163 462 K HN 0.294 nan 8.250 nan 0.000 0.459 463 P HA 0.080 nan 4.420 nan 0.000 0.274 463 P C -0.476 176.931 177.300 0.179 0.000 1.231 463 P CA -0.237 62.930 63.100 0.112 0.000 0.790 463 P CB 0.617 32.360 31.700 0.070 0.000 0.951 464 S N 0.575 116.362 115.700 0.147 0.000 2.563 464 S HA 0.304 4.774 4.470 0.000 0.000 0.284 464 S C 0.641 175.239 174.600 -0.003 0.000 1.331 464 S CA -0.198 58.034 58.200 0.053 0.000 1.047 464 S CB 0.002 63.200 63.200 -0.004 0.000 0.859 464 S HN 0.595 nan 8.310 nan 0.000 0.514 465 A N 4.133 126.879 122.820 -0.122 0.000 2.296 465 A HA 0.597 4.917 4.320 0.000 0.000 0.264 465 A C -2.340 175.168 177.584 -0.126 0.000 1.097 465 A CA -1.421 50.564 52.037 -0.087 0.000 0.811 465 A CB -0.604 18.338 19.000 -0.098 0.000 1.072 465 A HN 0.524 nan 8.150 nan 0.000 0.495 466 P HA 0.082 nan 4.420 nan 0.000 0.271 466 P C -0.456 176.788 177.300 -0.093 0.000 1.233 466 P CA -0.403 62.657 63.100 -0.067 0.000 0.789 466 P CB 0.312 31.990 31.700 -0.037 0.000 0.951 467 K N 1.467 121.827 120.400 -0.067 0.000 2.524 467 K HA 0.043 4.363 4.320 0.000 0.000 0.279 467 K C 0.104 176.671 176.600 -0.055 0.000 0.993 467 K CA 0.578 56.829 56.287 -0.059 0.000 1.030 467 K CB -0.307 32.178 32.500 -0.026 0.000 0.891 467 K HN 0.406 nan 8.250 nan 0.000 0.488 468 I N 6.752 127.286 120.570 -0.059 0.000 2.307 468 I HA 0.146 4.316 4.170 0.000 0.000 0.289 468 I C -1.904 174.200 176.117 -0.021 0.000 1.021 468 I CA -2.291 58.984 61.300 -0.042 0.000 1.224 468 I CB 1.214 39.183 38.000 -0.051 0.000 1.376 468 I HN 0.286 nan 8.210 nan 0.000 0.470 469 P HA 0.081 nan 4.420 nan 0.000 0.268 469 P C 1.027 178.327 177.300 0.000 0.000 1.205 469 P CA -0.063 63.036 63.100 -0.001 0.000 0.771 469 P CB 1.115 32.817 31.700 0.003 0.000 0.858 470 I N 2.316 122.889 120.570 0.006 0.000 2.248 470 I HA -0.307 3.863 4.170 0.000 0.000 0.248 470 I C 2.126 178.246 176.117 0.005 0.000 1.107 470 I CA 1.613 62.916 61.300 0.006 0.000 1.373 470 I CB -0.134 37.872 38.000 0.011 0.000 1.055 470 I HN 0.469 nan 8.210 nan 0.000 0.418 471 E N 0.521 120.727 120.200 0.010 0.000 2.160 471 E HA -0.204 4.146 4.350 0.000 0.000 0.195 471 E C 1.952 178.553 176.600 0.002 0.000 0.991 471 E CA 1.919 58.325 56.400 0.009 0.000 0.810 471 E CB -0.709 29.001 29.700 0.016 0.000 0.742 471 E HN 0.469 nan 8.360 nan 0.000 0.466 472 V N 0.837 120.750 119.914 -0.002 0.000 2.788 472 V HA -0.130 3.990 4.120 0.000 0.000 0.251 472 V C 2.421 178.509 176.094 -0.010 0.000 1.068 472 V CA 0.661 62.957 62.300 -0.006 0.000 1.090 472 V CB -0.252 31.566 31.823 -0.008 0.000 0.710 472 V HN 0.161 nan 8.190 nan 0.000 0.467 473 L N -0.502 120.714 121.223 -0.011 0.000 2.027 473 L HA -0.064 4.276 4.340 0.000 0.000 0.206 473 L C 2.272 179.132 176.870 -0.017 0.000 1.074 473 L CA 1.740 56.572 54.840 -0.014 0.000 0.745 473 L CB -1.294 40.759 42.059 -0.010 0.000 0.898 473 L HN 0.233 nan 8.230 nan 0.000 0.433 474 L N -0.085 121.129 121.223 -0.015 0.000 2.189 474 L HA -0.208 4.133 4.340 0.000 0.000 0.214 474 L C 2.487 179.340 176.870 -0.029 0.000 1.097 474 L CA 1.279 56.105 54.840 -0.023 0.000 0.764 474 L CB -1.051 40.998 42.059 -0.015 0.000 0.900 474 L HN 0.411 nan 8.230 nan 0.000 0.436 475 E N -0.651 119.537 120.200 -0.020 0.000 2.219 475 E HA -0.219 4.131 4.350 0.000 0.000 0.198 475 E C 1.981 178.566 176.600 -0.025 0.000 0.998 475 E CA 1.084 57.472 56.400 -0.020 0.000 0.818 475 E CB -0.205 29.488 29.700 -0.012 0.000 0.741 475 E HN 0.529 nan 8.360 nan 0.000 0.477 476 A N 1.353 124.158 122.820 -0.026 0.000 2.235 476 A HA -0.070 4.250 4.320 0.000 0.000 0.208 476 A C 2.230 179.789 177.584 -0.042 0.000 1.172 476 A CA 1.213 53.234 52.037 -0.027 0.000 0.786 476 A CB -0.695 18.293 19.000 -0.020 0.000 0.804 476 A HN 0.346 nan 8.150 nan 0.000 0.479 477 T N -1.958 112.561 114.554 -0.058 0.000 3.035 477 T HA -0.052 4.298 4.350 0.000 0.000 0.268 477 T C 0.927 175.581 174.700 -0.077 0.000 1.109 477 T CA 0.746 62.792 62.100 -0.089 0.000 1.119 477 T CB -0.523 68.269 68.868 -0.126 0.000 0.900 477 T HN 0.444 nan 8.240 nan 0.000 0.503 478 K N 3.586 123.953 120.400 -0.054 0.000 2.430 478 K HA 0.106 4.427 4.320 0.000 0.000 0.280 478 K C -2.403 174.173 176.600 -0.039 0.000 1.063 478 K CA -1.492 54.769 56.287 -0.043 0.000 1.071 478 K CB 0.314 32.796 32.500 -0.030 0.000 0.899 478 K HN 0.196 nan 8.250 nan 0.000 0.473 479 P HA 0.089 nan 4.420 nan 0.000 0.274 479 P C -1.031 176.252 177.300 -0.027 0.000 1.231 479 P CA -0.300 62.781 63.100 -0.032 0.000 0.790 479 P CB 1.189 32.871 31.700 -0.030 0.000 0.951 480 T N -1.139 113.398 114.554 -0.028 0.000 2.864 480 T HA 0.606 4.956 4.350 0.000 0.000 0.299 480 T C -0.249 174.422 174.700 -0.047 0.000 1.166 480 T CA -0.976 61.098 62.100 -0.043 0.000 1.007 480 T CB 0.668 69.501 68.868 -0.058 0.000 1.219 480 T HN 0.117 nan 8.240 nan 0.000 0.506 481 L N 2.210 123.393 121.223 -0.068 0.000 2.326 481 L HA 0.473 4.814 4.340 0.000 0.000 0.278 481 L C -1.737 175.071 176.870 -0.103 0.000 1.092 481 L CA -2.010 52.794 54.840 -0.059 0.000 0.810 481 L CB 0.165 42.198 42.059 -0.043 0.000 1.153 481 L HN 0.550 nan 8.230 nan 0.000 0.439 482 P HA 0.060 nan 4.420 nan 0.000 0.271 482 P C -0.729 176.595 177.300 0.039 0.000 1.238 482 P CA -0.058 63.049 63.100 0.011 0.000 0.794 482 P CB 0.384 32.099 31.700 0.025 0.000 0.959 483 F N -0.513 119.643 119.950 0.343 0.000 2.370 483 F HA 0.350 4.877 4.527 0.000 0.000 0.319 483 F C -1.558 174.533 175.800 0.485 0.000 1.129 483 F CA -1.992 56.230 58.000 0.370 0.000 1.109 483 F CB -0.448 38.783 39.000 0.384 0.000 1.262 483 F HN 0.131 nan 8.300 nan 0.000 0.534 484 P HA -0.005 nan 4.420 nan 0.000 0.276 484 P C -0.925 176.707 177.300 0.553 0.000 1.243 484 P CA -0.062 63.306 63.100 0.447 0.000 0.768 484 P CB 0.328 32.189 31.700 0.269 0.000 0.856 485 W N 3.735 125.109 121.300 0.124 0.000 2.469 485 W HA 0.219 4.879 4.660 0.000 0.000 0.320 485 W C -0.088 176.473 176.519 0.071 0.000 1.086 485 W CA -0.876 56.531 57.345 0.102 0.000 1.211 485 W CB 1.646 31.168 29.460 0.103 0.000 1.298 485 W HN 0.170 nan 8.180 nan 0.000 0.525 486 L N 6.069 127.424 121.223 0.220 0.000 2.483 486 L HA -0.022 4.318 4.340 0.000 0.000 0.275 486 L C -1.036 175.947 176.870 0.189 0.000 1.220 486 L CA -1.211 53.711 54.840 0.137 0.000 0.833 486 L CB -0.048 42.041 42.059 0.052 0.000 1.102 486 L HN 0.272 nan 8.230 nan 0.000 0.490 487 P HA -0.024 nan 4.420 nan 0.000 0.222 487 P C -0.247 177.118 177.300 0.108 0.000 1.153 487 P CA 0.855 64.026 63.100 0.119 0.000 0.798 487 P CB 0.569 32.318 31.700 0.081 0.000 0.796 488 E N -1.568 118.686 120.200 0.090 0.000 2.392 488 E HA 0.247 4.598 4.350 0.000 0.000 0.279 488 E C -0.678 175.955 176.600 0.054 0.000 0.964 488 E CA -0.621 55.823 56.400 0.072 0.000 0.777 488 E CB 1.975 31.706 29.700 0.052 0.000 1.249 488 E HN -0.144 nan 8.360 nan 0.000 0.449 489 T N -0.806 113.776 114.554 0.048 0.000 2.918 489 T HA 0.044 4.394 4.350 0.000 0.000 0.302 489 T C 0.723 175.429 174.700 0.010 0.000 1.045 489 T CA -0.450 61.663 62.100 0.022 0.000 1.114 489 T CB 0.577 69.460 68.868 0.025 0.000 0.965 489 T HN 0.497 nan 8.240 nan 0.000 0.540 490 D N 1.703 122.098 120.400 -0.008 0.000 2.336 490 D HA 0.013 4.653 4.640 0.000 0.000 0.229 490 D C 0.325 176.614 176.300 -0.019 0.000 1.061 490 D CA 0.025 54.017 54.000 -0.013 0.000 0.875 490 D CB -0.083 40.703 40.800 -0.024 0.000 0.904 490 D HN 0.518 nan 8.370 nan 0.000 0.525 491 M N 0.781 120.371 119.600 -0.017 0.000 2.151 491 M HA 0.204 4.685 4.480 0.000 0.000 0.229 491 M C -0.953 175.341 176.300 -0.010 0.000 1.029 491 M CA -0.369 54.916 55.300 -0.026 0.000 0.765 491 M CB 1.707 34.277 32.600 -0.050 0.000 1.969 491 M HN -0.244 nan 8.290 nan 0.000 0.352 492 K N 0.516 120.916 120.400 0.001 0.000 2.205 492 K HA 0.372 4.692 4.320 0.000 0.000 0.279 492 K C 0.980 177.589 176.600 0.015 0.000 1.027 492 K CA -0.347 55.952 56.287 0.020 0.000 0.932 492 K CB 2.551 35.065 32.500 0.023 0.000 1.032 492 K HN 0.230 nan 8.250 nan 0.000 0.466 493 V N 1.506 121.446 119.914 0.042 0.000 2.239 493 V HA -0.170 3.950 4.120 0.000 0.000 0.242 493 V C 0.364 176.482 176.094 0.040 0.000 1.038 493 V CA 1.472 63.795 62.300 0.040 0.000 1.002 493 V CB -0.146 31.739 31.823 0.102 0.000 0.641 493 V HN 0.828 nan 8.190 nan 0.000 0.449 494 D N 1.041 121.477 120.400 0.061 0.000 2.501 494 D HA 0.241 4.881 4.640 0.000 0.000 0.268 494 D C 0.868 177.185 176.300 0.029 0.000 1.361 494 D CA 1.076 55.106 54.000 0.049 0.000 1.258 494 D CB -0.846 39.984 40.800 0.051 0.000 1.136 494 D HN 0.478 nan 8.370 nan 0.000 0.528 495 G N 0.000 108.813 108.800 0.021 0.000 5.446 495 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 495 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 495 G CA 0.000 45.102 45.100 0.003 0.000 0.502 495 G HN 0.000 nan 8.290 nan 0.000 0.925