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 3jxp_1_A DATA FIRST_RESID 0 DATA SEQUENCE MMYIQVLGSA AGGGFPQWNC NCVNCKGYRD GTLKATARTQ SSIALSDDGV DATA SEQUENCE HWILCNASPD IRAQLQAFAP MQPARALRDT GINAIVLLDS QIDHTTGLLS DATA SEQUENCE LREGCPHQVW CTDMVHQDLT TGFPLFNMLS HWNGGLQWNR IELEGSFVID DATA SEQUENCE ACPNLKFTPF PLRSAAPPYS PHRFDPHPGD NLGLMVEDTR TGGKLFYAPG DATA SEQUENCE LGQVDEKLLA MMHGADCLLV DGTLWEDDEM QRRGVGTRTG RXMGHLAQNG DATA SEQUENCE PGGTLEVLDG FPRQRKVLIH INNTNPILDE NSPERAEVLR RGVEVAFDGM DATA SEQUENCE SIELL 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.053 176.300 -0.412 0.000 1.140 0 M CA 0.000 55.095 55.300 -0.342 0.000 0.988 0 M CB 0.000 32.318 32.600 -0.470 0.000 1.302 1 M N 4.763 124.129 119.600 -0.390 0.000 2.101 1 M HA 0.525 5.006 4.480 0.001 0.000 0.340 1 M C -1.839 174.268 176.300 -0.321 0.000 1.057 1 M CA -0.426 54.693 55.300 -0.302 0.000 0.984 1 M CB 0.882 33.363 32.600 -0.200 0.000 1.560 1 M HN 0.758 nan 8.290 nan 0.000 0.435 2 Y N 5.561 125.825 120.300 -0.060 0.000 2.326 2 Y HA 0.501 5.052 4.550 0.001 0.000 0.337 2 Y C -0.380 175.573 175.900 0.088 0.000 1.023 2 Y CA -0.438 57.686 58.100 0.040 0.000 1.143 2 Y CB 0.856 39.377 38.460 0.103 0.000 1.183 2 Y HN 0.525 nan 8.280 nan 0.000 0.485 3 I N 3.519 124.210 120.570 0.202 0.000 2.411 3 I HA 0.260 4.430 4.170 0.001 0.000 0.284 3 I C -0.718 175.418 176.117 0.032 0.000 1.012 3 I CA -0.871 60.480 61.300 0.085 0.000 1.119 3 I CB 1.536 39.520 38.000 -0.026 0.000 1.261 3 I HN 0.441 nan 8.210 nan 0.000 0.448 4 Q N 5.516 125.290 119.800 -0.043 0.000 2.290 4 Q HA 0.405 4.745 4.340 0.001 0.000 0.259 4 Q C -1.057 174.740 176.000 -0.339 0.000 0.941 4 Q CA -0.514 55.074 55.803 -0.359 0.000 0.912 4 Q CB 1.779 29.942 28.738 -0.957 0.000 1.244 4 Q HN 0.504 nan 8.270 nan 0.000 0.441 5 V N 7.404 127.120 119.914 -0.330 0.000 2.387 5 V HA 0.042 4.163 4.120 0.001 0.000 0.260 5 V C 1.104 177.038 176.094 -0.267 0.000 1.054 5 V CA 0.234 62.374 62.300 -0.266 0.000 0.967 5 V CB -0.072 31.589 31.823 -0.270 0.000 1.036 5 V HN 0.875 nan 8.190 nan 0.000 0.481 6 L N 3.924 125.020 121.223 -0.212 0.000 2.127 6 L HA 0.320 4.661 4.340 0.001 0.000 0.203 6 L C 1.236 178.061 176.870 -0.074 0.000 1.080 6 L CA 1.050 55.794 54.840 -0.160 0.000 0.768 6 L CB -0.158 41.824 42.059 -0.129 0.000 0.924 6 L HN 0.732 nan 8.230 nan 0.000 0.444 7 G N -1.234 107.542 108.800 -0.039 0.000 2.701 7 G HA2 0.414 4.374 3.960 0.001 0.000 0.300 7 G HA3 0.414 4.374 3.960 0.001 0.000 0.300 7 G C -0.072 174.843 174.900 0.025 0.000 1.410 7 G CA 0.082 45.187 45.100 0.008 0.000 1.014 7 G HN 0.003 nan 8.290 nan 0.000 0.509 8 S N -0.248 115.472 115.700 0.033 0.000 2.603 8 S HA 0.582 5.053 4.470 0.001 0.000 0.232 8 S C 0.958 175.578 174.600 0.033 0.000 1.016 8 S CA 0.450 58.675 58.200 0.042 0.000 0.976 8 S CB 0.666 63.885 63.200 0.032 0.000 0.921 8 S HN 1.195 nan 8.310 nan 0.000 0.516 9 A N 1.565 124.396 122.820 0.017 0.000 2.264 9 A HA 0.914 5.234 4.320 0.001 0.000 0.304 9 A C 0.573 178.049 177.584 -0.179 0.000 1.100 9 A CA -0.285 51.723 52.037 -0.047 0.000 0.839 9 A CB 0.355 19.368 19.000 0.021 0.000 1.121 9 A HN 0.679 nan 8.150 nan 0.000 0.496 10 A N 0.128 122.715 122.820 -0.389 0.000 2.267 10 A HA 0.580 4.901 4.320 0.001 0.000 0.271 10 A C 1.016 178.457 177.584 -0.238 0.000 1.131 10 A CA 0.114 51.690 52.037 -0.769 0.000 0.818 10 A CB -0.655 17.916 19.000 -0.714 0.000 1.118 10 A HN 2.016 nan 8.150 nan 0.000 0.501 11 G N -1.990 106.745 108.800 -0.107 0.000 2.287 11 G HA2 0.468 4.429 3.960 0.001 0.000 0.235 11 G HA3 0.468 4.429 3.960 0.001 0.000 0.235 11 G C 1.209 176.126 174.900 0.027 0.000 1.258 11 G CA 0.564 45.670 45.100 0.011 0.000 0.884 11 G HN 2.284 nan 8.290 nan 0.000 0.518 12 G N 0.817 109.655 108.800 0.065 0.000 2.284 12 G HA2 0.248 4.208 3.960 0.001 0.000 0.230 12 G HA3 0.248 4.208 3.960 0.001 0.000 0.230 12 G C 1.539 176.500 174.900 0.103 0.000 1.021 12 G CA 0.805 45.975 45.100 0.118 0.000 0.619 12 G HN 2.933 nan 8.290 nan 0.000 0.510 13 G N -0.781 108.055 108.800 0.061 0.000 2.741 13 G HA2 0.314 4.275 3.960 0.001 0.000 0.222 13 G HA3 0.314 4.275 3.960 0.001 0.000 0.222 13 G C -0.441 174.533 174.900 0.123 0.000 1.364 13 G CA 0.169 45.308 45.100 0.066 0.000 0.866 13 G HN 1.957 nan 8.290 nan 0.000 0.555 14 F N 2.053 121.953 119.950 -0.085 0.000 2.585 14 F HA 0.649 5.177 4.527 0.001 0.000 0.319 14 F C -2.254 173.389 175.800 -0.262 0.000 1.165 14 F CA -2.091 55.824 58.000 -0.142 0.000 0.949 14 F CB 2.234 41.150 39.000 -0.139 0.000 1.218 14 F HN 0.510 nan 8.300 nan 0.000 0.453 15 P HA 0.068 nan 4.420 nan 0.000 0.272 15 P C -1.317 175.881 177.300 -0.169 0.000 1.223 15 P CA -0.181 62.555 63.100 -0.607 0.000 0.784 15 P CB 0.981 32.395 31.700 -0.477 0.000 0.923 16 Q N 2.714 122.491 119.800 -0.039 0.000 2.261 16 Q HA 0.082 4.423 4.340 0.001 0.000 0.252 16 Q C 1.335 177.318 176.000 -0.027 0.000 0.915 16 Q CA -0.745 55.070 55.803 0.020 0.000 0.915 16 Q CB 0.365 29.112 28.738 0.015 0.000 1.204 16 Q HN 0.583 nan 8.270 nan 0.000 0.421 17 W N 5.462 126.742 121.300 -0.033 0.000 2.305 17 W HA -0.241 4.418 4.660 -0.002 0.000 0.308 17 W C 0.487 176.996 176.519 -0.017 0.000 1.226 17 W CA 1.881 59.209 57.345 -0.028 0.000 1.253 17 W CB -0.665 28.780 29.460 -0.025 0.000 1.146 17 W HN 0.791 nan 8.180 nan 0.000 0.507 18 N N 0.361 118.350 118.700 -1.184 0.000 2.214 18 N HA 0.043 4.784 4.740 0.001 0.000 0.214 18 N C -0.462 174.720 175.510 -0.546 0.000 1.132 18 N CA -0.180 52.198 53.050 -1.120 0.000 0.856 18 N CB -1.078 36.239 38.487 -1.950 0.000 1.020 18 N HN 0.072 nan 8.380 nan 0.000 0.509 19 C N 1.359 120.447 119.300 -0.353 0.000 2.295 19 C HA 0.479 4.940 4.460 0.001 0.000 0.331 19 C C 0.126 175.052 174.990 -0.107 0.000 1.280 19 C CA -0.646 58.258 59.018 -0.191 0.000 1.746 19 C CB -0.331 27.337 27.740 -0.121 0.000 2.328 19 C HN 0.383 nan 8.230 nan 0.000 0.521 20 N N 4.033 122.685 118.700 -0.079 0.000 2.401 20 N HA 0.113 4.853 4.740 0.001 0.000 0.264 20 N C 0.531 176.036 175.510 -0.008 0.000 1.238 20 N CA -0.157 52.871 53.050 -0.036 0.000 0.889 20 N CB 0.327 38.790 38.487 -0.039 0.000 1.196 20 N HN 0.888 nan 8.380 nan 0.000 0.511 21 C N -0.686 118.616 119.300 0.003 0.000 2.779 21 C HA 0.094 4.554 4.460 0.001 0.000 0.334 21 C C 2.667 177.682 174.990 0.042 0.000 1.406 21 C CA -0.587 58.444 59.018 0.020 0.000 2.281 21 C CB -0.132 27.624 27.740 0.027 0.000 2.437 21 C HN 0.283 nan 8.230 nan 0.000 0.748 22 V N 0.690 120.627 119.914 0.039 0.000 2.392 22 V HA -0.150 3.970 4.120 0.001 0.000 0.249 22 V C 2.160 178.304 176.094 0.083 0.000 1.059 22 V CA 2.451 64.777 62.300 0.044 0.000 1.051 22 V CB -1.215 30.622 31.823 0.024 0.000 0.658 22 V HN 0.891 nan 8.190 nan 0.000 0.455 23 N N 0.420 119.187 118.700 0.113 0.000 2.135 23 N HA -0.079 4.662 4.740 0.001 0.000 0.186 23 N C 1.808 177.543 175.510 0.375 0.000 1.027 23 N CA 2.088 55.271 53.050 0.223 0.000 0.849 23 N CB -0.835 37.742 38.487 0.150 0.000 1.002 23 N HN 0.625 nan 8.380 nan 0.000 0.425 24 C N 0.909 120.379 119.300 0.282 0.000 2.466 24 C HA 0.044 4.504 4.460 0.001 0.000 0.278 24 C C 2.618 177.675 174.990 0.112 0.000 1.288 24 C CA 0.054 59.166 59.018 0.157 0.000 1.722 24 C CB -0.705 27.069 27.740 0.057 0.000 2.017 24 C HN 0.483 nan 8.230 nan 0.000 0.488 25 K N 1.073 121.522 120.400 0.081 0.000 2.032 25 K HA -0.127 4.194 4.320 0.001 0.000 0.209 25 K C 2.117 178.755 176.600 0.063 0.000 1.048 25 K CA 1.889 58.206 56.287 0.051 0.000 0.927 25 K CB -0.563 31.954 32.500 0.028 0.000 0.712 25 K HN 0.509 nan 8.250 nan 0.000 0.441 26 G N -0.244 108.611 108.800 0.092 0.000 2.408 26 G HA2 -0.299 3.661 3.960 0.001 0.000 0.217 26 G HA3 -0.299 3.661 3.960 0.001 0.000 0.217 26 G C 1.373 176.326 174.900 0.088 0.000 1.150 26 G CA 0.906 46.053 45.100 0.078 0.000 0.776 26 G HN 0.451 nan 8.290 nan 0.000 0.542 27 Y N 1.465 121.796 120.300 0.052 0.000 2.128 27 Y HA -0.151 4.399 4.550 -0.001 0.000 0.284 27 Y C 2.990 178.864 175.900 -0.045 0.000 1.154 27 Y CA 2.103 60.206 58.100 0.005 0.000 1.149 27 Y CB -0.104 38.278 38.460 -0.130 0.000 0.976 27 Y HN 0.083 nan 8.280 nan 0.000 0.505 28 R N -0.223 120.284 120.500 0.010 0.000 2.115 28 R HA -0.115 4.225 4.340 0.001 0.000 0.226 28 R C 1.619 177.853 176.300 -0.110 0.000 1.100 28 R CA 1.246 57.307 56.100 -0.064 0.000 0.980 28 R CB -0.243 30.071 30.300 0.023 0.000 0.875 28 R HN 0.364 nan 8.270 nan 0.000 0.445 29 D N -0.577 119.781 120.400 -0.069 0.000 2.264 29 D HA -0.041 4.600 4.640 0.001 0.000 0.208 29 D C 1.252 177.498 176.300 -0.090 0.000 0.966 29 D CA 1.407 55.370 54.000 -0.062 0.000 0.864 29 D CB -0.005 40.776 40.800 -0.031 0.000 0.933 29 D HN 0.469 nan 8.370 nan 0.000 0.499 30 G N 0.055 108.769 108.800 -0.142 0.000 2.159 30 G HA2 -0.321 3.640 3.960 0.001 0.000 0.256 30 G HA3 -0.321 3.640 3.960 0.001 0.000 0.256 30 G C 1.170 176.019 174.900 -0.086 0.000 0.977 30 G CA 1.145 46.156 45.100 -0.148 0.000 0.652 30 G HN 0.451 nan 8.290 nan 0.000 0.531 31 T N -2.433 112.088 114.554 -0.053 0.000 3.065 31 T HA 0.577 4.927 4.350 0.001 0.000 0.252 31 T C 0.866 175.563 174.700 -0.006 0.000 1.099 31 T CA 0.750 62.835 62.100 -0.025 0.000 1.063 31 T CB 0.610 69.469 68.868 -0.014 0.000 0.948 31 T HN 0.644 nan 8.240 nan 0.000 0.506 32 L N 1.396 122.626 121.223 0.011 0.000 2.325 32 L HA 0.511 4.851 4.340 0.001 0.000 0.278 32 L C -0.164 176.740 176.870 0.058 0.000 1.023 32 L CA -0.726 54.144 54.840 0.051 0.000 0.811 32 L CB 1.661 43.790 42.059 0.115 0.000 1.249 32 L HN -0.099 nan 8.230 nan 0.000 0.431 33 K N 4.051 124.482 120.400 0.052 0.000 2.250 33 K HA 0.685 5.005 4.320 0.001 0.000 0.280 33 K C -1.309 175.354 176.600 0.104 0.000 1.098 33 K CA -0.086 56.235 56.287 0.056 0.000 0.916 33 K CB 0.486 32.997 32.500 0.019 0.000 1.209 33 K HN 0.734 nan 8.250 nan 0.000 0.461 34 A N 2.784 125.725 122.820 0.200 0.000 2.612 34 A HA 0.520 4.841 4.320 0.001 0.000 0.293 34 A C -1.138 176.692 177.584 0.411 0.000 1.075 34 A CA -0.724 51.491 52.037 0.297 0.000 0.680 34 A CB 1.696 20.961 19.000 0.442 0.000 1.279 34 A HN 0.470 nan 8.150 nan 0.000 0.411 35 T N 1.610 116.370 114.554 0.344 0.000 2.807 35 T HA 0.654 5.005 4.350 0.001 0.000 0.279 35 T C 0.370 175.235 174.700 0.274 0.000 0.993 35 T CA 0.299 62.574 62.100 0.292 0.000 0.970 35 T CB 1.491 70.455 68.868 0.160 0.000 0.950 35 T HN 1.567 nan 8.240 nan 0.000 0.441 36 A N 3.965 126.810 122.820 0.041 0.000 2.531 36 A HA 0.473 4.794 4.320 0.001 0.000 0.236 36 A C 0.346 177.960 177.584 0.050 0.000 1.062 36 A CA 0.147 52.060 52.037 -0.207 0.000 0.760 36 A CB 0.086 18.901 19.000 -0.307 0.000 0.995 36 A HN 0.826 nan 8.150 nan 0.000 0.501 37 R N 0.488 121.040 120.500 0.086 0.000 2.621 37 R HA 0.514 4.855 4.340 0.001 0.000 0.284 37 R C -0.088 176.244 176.300 0.054 0.000 0.998 37 R CA -0.328 55.832 56.100 0.101 0.000 0.895 37 R CB 2.103 32.488 30.300 0.141 0.000 1.195 37 R HN 0.867 nan 8.270 nan 0.000 0.450 38 T N -0.750 113.827 114.554 0.039 0.000 2.824 38 T HA 0.228 4.578 4.350 0.001 0.000 0.277 38 T C 0.265 174.989 174.700 0.041 0.000 0.975 38 T CA -0.855 61.264 62.100 0.030 0.000 0.966 38 T CB 0.850 69.731 68.868 0.021 0.000 1.054 38 T HN 0.405 nan 8.240 nan 0.000 0.533 39 Q N 0.919 120.747 119.800 0.047 0.000 2.327 39 Q HA 0.338 4.678 4.340 0.001 0.000 0.254 39 Q C 0.349 176.411 176.000 0.104 0.000 0.952 39 Q CA -0.371 55.473 55.803 0.068 0.000 0.884 39 Q CB 0.834 29.617 28.738 0.075 0.000 1.224 39 Q HN 0.771 nan 8.270 nan 0.000 0.422 40 S N 1.698 117.485 115.700 0.146 0.000 2.810 40 S HA 0.038 4.508 4.470 0.001 0.000 0.329 40 S C -0.483 174.222 174.600 0.175 0.000 1.231 40 S CA 0.477 58.792 58.200 0.191 0.000 1.042 40 S CB -0.072 63.331 63.200 0.337 0.000 0.756 40 S HN 0.573 nan 8.310 nan 0.000 0.504 41 S N 3.942 119.710 115.700 0.114 0.000 2.602 41 S HA 0.460 4.930 4.470 0.001 0.000 0.301 41 S C -0.949 173.642 174.600 -0.015 0.000 1.091 41 S CA -0.739 57.502 58.200 0.067 0.000 0.895 41 S CB 0.327 63.557 63.200 0.051 0.000 1.090 41 S HN 0.948 nan 8.310 nan 0.000 0.449 42 I N 1.758 122.288 120.570 -0.066 0.000 2.892 42 I HA 1.032 5.203 4.170 0.001 0.000 0.306 42 I C -0.549 175.517 176.117 -0.084 0.000 1.078 42 I CA -1.193 60.015 61.300 -0.154 0.000 1.032 42 I CB 1.975 39.777 38.000 -0.329 0.000 1.229 42 I HN 0.753 nan 8.210 nan 0.000 0.435 43 A N 5.532 128.320 122.820 -0.053 0.000 2.386 43 A HA 0.860 5.181 4.320 0.001 0.000 0.311 43 A C -1.128 176.654 177.584 0.329 0.000 1.068 43 A CA -0.669 51.454 52.037 0.143 0.000 0.743 43 A CB 1.517 20.587 19.000 0.117 0.000 1.258 43 A HN 0.748 nan 8.150 nan 0.000 0.429 44 L N 1.103 122.548 121.223 0.370 0.000 2.362 44 L HA 0.771 5.112 4.340 0.001 0.000 0.271 44 L C 0.138 177.068 176.870 0.100 0.000 1.002 44 L CA -0.484 54.495 54.840 0.230 0.000 0.818 44 L CB 2.254 44.397 42.059 0.140 0.000 1.298 44 L HN 0.670 nan 8.230 nan 0.000 0.420 45 S N -0.369 115.235 115.700 -0.160 0.000 2.546 45 S HA 0.323 4.793 4.470 0.001 0.000 0.274 45 S C -0.382 174.124 174.600 -0.156 0.000 1.121 45 S CA -0.648 57.286 58.200 -0.442 0.000 0.887 45 S CB 1.480 63.845 63.200 -1.392 0.000 1.094 45 S HN 0.769 nan 8.310 nan 0.000 0.474 46 D N 1.384 121.710 120.400 -0.123 0.000 2.360 46 D HA 0.079 4.720 4.640 0.001 0.000 0.210 46 D C 0.630 176.946 176.300 0.026 0.000 1.047 46 D CA 0.333 54.296 54.000 -0.061 0.000 0.854 46 D CB 0.138 40.894 40.800 -0.074 0.000 0.936 46 D HN 0.590 nan 8.370 nan 0.000 0.514 47 D N -1.725 118.689 120.400 0.022 0.000 2.401 47 D HA 0.137 4.778 4.640 0.001 0.000 0.269 47 D C 1.653 177.921 176.300 -0.053 0.000 1.117 47 D CA 0.665 54.702 54.000 0.062 0.000 0.829 47 D CB -0.053 40.779 40.800 0.053 0.000 1.350 47 D HN 0.212 nan 8.370 nan 0.000 0.529 48 G N 0.049 108.643 108.800 -0.343 0.000 2.175 48 G HA2 -0.282 3.679 3.960 0.001 0.000 0.244 48 G HA3 -0.282 3.679 3.960 0.001 0.000 0.244 48 G C 0.851 175.645 174.900 -0.175 0.000 0.982 48 G CA 0.440 45.262 45.100 -0.462 0.000 0.641 48 G HN 0.385 nan 8.290 nan 0.000 0.527 49 V N -0.419 119.318 119.914 -0.295 0.000 3.090 49 V HA 0.302 4.422 4.120 0.001 0.000 0.237 49 V C 0.848 176.733 176.094 -0.350 0.000 1.209 49 V CA 1.153 63.322 62.300 -0.219 0.000 1.209 49 V CB 0.224 31.866 31.823 -0.303 0.000 0.971 49 V HN 0.447 nan 8.190 nan 0.000 0.477 50 H N -1.449 117.476 119.070 -0.241 0.000 2.476 50 H HA 0.475 5.032 4.556 0.002 0.000 0.328 50 H C -1.437 173.706 175.328 -0.310 0.000 1.073 50 H CA -0.382 55.597 56.048 -0.115 0.000 1.229 50 H CB 0.720 30.449 29.762 -0.056 0.000 1.432 50 H HN 0.266 nan 8.280 nan 0.000 0.477 51 W N 3.319 124.725 121.300 0.176 0.000 2.785 51 W HA 0.532 5.195 4.660 0.005 0.000 0.333 51 W C -0.828 175.774 176.519 0.139 0.000 1.062 51 W CA -0.632 56.804 57.345 0.151 0.000 1.233 51 W CB 1.233 30.780 29.460 0.145 0.000 1.413 51 W HN 0.361 nan 8.180 nan 0.000 0.489 52 I N 4.133 124.904 120.570 0.334 0.000 2.339 52 I HA 0.223 4.393 4.170 0.001 0.000 0.290 52 I C -0.554 175.695 176.117 0.219 0.000 0.994 52 I CA -1.052 60.383 61.300 0.226 0.000 1.191 52 I CB 0.922 39.025 38.000 0.170 0.000 1.343 52 I HN 0.111 nan 8.210 nan 0.000 0.458 53 L N 7.584 128.906 121.223 0.166 0.000 2.290 53 L HA 0.339 4.679 4.340 0.001 0.000 0.284 53 L C -0.634 176.285 176.870 0.082 0.000 1.078 53 L CA 0.243 55.149 54.840 0.110 0.000 0.815 53 L CB 0.630 42.736 42.059 0.078 0.000 1.162 53 L HN 0.654 nan 8.230 nan 0.000 0.435 54 C N 5.719 125.055 119.300 0.060 0.000 2.225 54 C HA 0.564 5.024 4.460 0.001 0.000 0.323 54 C C -0.471 174.562 174.990 0.072 0.000 1.164 54 C CA -0.874 58.186 59.018 0.069 0.000 1.565 54 C CB -1.330 26.439 27.740 0.049 0.000 2.124 54 C HN 0.957 nan 8.230 nan 0.000 0.461 55 N N 1.386 120.130 118.700 0.074 0.000 4.287 55 N HA -0.135 4.605 4.740 0.001 0.000 0.330 55 N C -0.724 174.835 175.510 0.081 0.000 2.095 55 N CA 1.031 54.129 53.050 0.081 0.000 2.979 55 N CB -0.307 38.198 38.487 0.029 0.000 0.324 55 N HN 0.948 nan 8.380 nan 0.000 0.781 56 A N 0.948 123.822 122.820 0.089 0.000 2.508 56 A HA 0.580 4.901 4.320 0.001 0.000 0.336 56 A C 0.616 178.246 177.584 0.076 0.000 1.360 56 A CA 0.109 52.175 52.037 0.047 0.000 0.841 56 A CB 0.357 19.348 19.000 -0.015 0.000 1.136 56 A HN 0.896 nan 8.150 nan 0.000 0.489 57 S N 2.504 118.254 115.700 0.083 0.000 2.614 57 S HA 0.400 4.870 4.470 0.001 0.000 0.265 57 S C -1.714 172.912 174.600 0.044 0.000 1.303 57 S CA -0.725 57.530 58.200 0.092 0.000 1.000 57 S CB 0.623 63.885 63.200 0.102 0.000 0.935 57 S HN 0.302 nan 8.310 nan 0.000 0.551 58 P HA -0.010 nan 4.420 nan 0.000 0.221 58 P C 0.220 177.516 177.300 -0.007 0.000 1.145 58 P CA 1.000 64.103 63.100 0.004 0.000 0.795 58 P CB -0.027 31.668 31.700 -0.009 0.000 0.775 59 D N -1.273 119.130 120.400 0.005 0.000 2.319 59 D HA 0.063 4.703 4.640 0.001 0.000 0.230 59 D C 1.625 177.923 176.300 -0.004 0.000 1.094 59 D CA -0.023 53.977 54.000 0.000 0.000 0.856 59 D CB -0.244 40.562 40.800 0.010 0.000 0.915 59 D HN 0.216 nan 8.370 nan 0.000 0.517 60 I N 0.994 121.560 120.570 -0.008 0.000 2.208 60 I HA -0.318 3.852 4.170 0.001 0.000 0.245 60 I C 2.536 178.642 176.117 -0.018 0.000 1.097 60 I CA 1.233 62.524 61.300 -0.014 0.000 1.363 60 I CB 0.178 38.162 38.000 -0.026 0.000 1.051 60 I HN -0.102 nan 8.210 nan 0.000 0.413 61 R N 0.828 121.315 120.500 -0.022 0.000 2.080 61 R HA -0.214 4.127 4.340 0.001 0.000 0.236 61 R C 2.245 178.538 176.300 -0.011 0.000 1.137 61 R CA 1.856 57.944 56.100 -0.020 0.000 0.943 61 R CB -0.465 29.820 30.300 -0.024 0.000 0.846 61 R HN 0.462 nan 8.270 nan 0.000 0.431 62 A N 0.457 123.272 122.820 -0.008 0.000 2.015 62 A HA -0.165 4.156 4.320 0.001 0.000 0.219 62 A C 2.017 179.604 177.584 0.004 0.000 1.163 62 A CA 1.311 53.347 52.037 -0.001 0.000 0.646 62 A CB -0.317 18.684 19.000 0.002 0.000 0.806 62 A HN 0.549 nan 8.150 nan 0.000 0.448 63 Q N -0.365 119.435 119.800 -0.001 0.000 2.083 63 Q HA -0.020 4.321 4.340 0.001 0.000 0.198 63 Q C 2.006 178.011 176.000 0.008 0.000 0.969 63 Q CA 1.279 57.080 55.803 -0.004 0.000 0.838 63 Q CB -0.292 28.436 28.738 -0.015 0.000 0.900 63 Q HN 0.673 nan 8.270 nan 0.000 0.436 64 L N 0.359 121.584 121.223 0.003 0.000 2.056 64 L HA -0.209 4.131 4.340 0.001 0.000 0.207 64 L C 2.621 179.494 176.870 0.005 0.000 1.078 64 L CA 1.206 56.049 54.840 0.006 0.000 0.749 64 L CB -0.510 41.543 42.059 -0.009 0.000 0.901 64 L HN 0.316 nan 8.230 nan 0.000 0.433 65 Q N 0.203 120.003 119.800 0.000 0.000 2.112 65 Q HA -0.234 4.106 4.340 0.001 0.000 0.206 65 Q C 2.109 178.113 176.000 0.007 0.000 0.987 65 Q CA 1.968 57.769 55.803 -0.004 0.000 0.858 65 Q CB -0.089 28.647 28.738 -0.002 0.000 0.905 65 Q HN 0.545 nan 8.270 nan 0.000 0.420 66 A N -0.790 122.049 122.820 0.032 0.000 2.206 66 A HA 0.009 4.330 4.320 0.001 0.000 0.211 66 A C 0.152 177.808 177.584 0.120 0.000 1.158 66 A CA 0.050 52.121 52.037 0.056 0.000 0.761 66 A CB 0.104 19.135 19.000 0.052 0.000 0.801 66 A HN 0.373 nan 8.150 nan 0.000 0.473 67 F N -0.222 119.659 119.950 -0.114 0.000 2.532 67 F HA 0.589 5.114 4.527 -0.003 0.000 0.365 67 F C 1.041 176.729 175.800 -0.187 0.000 1.112 67 F CA -1.274 56.621 58.000 -0.175 0.000 1.082 67 F CB 0.725 39.570 39.000 -0.258 0.000 1.319 67 F HN 0.074 nan 8.300 nan 0.000 0.457 68 A N 6.224 128.765 122.820 -0.465 0.000 1.892 68 A HA -0.101 4.219 4.320 0.001 0.000 0.218 68 A C -0.668 176.624 177.584 -0.487 0.000 1.188 68 A CA 1.832 53.635 52.037 -0.389 0.000 0.631 68 A CB -1.778 17.053 19.000 -0.281 0.000 0.822 68 A HN 0.620 nan 8.150 nan 0.000 0.447 69 P HA -0.128 nan 4.420 nan 0.000 0.226 69 P C 1.254 178.297 177.300 -0.428 0.000 1.146 69 P CA 0.829 63.578 63.100 -0.585 0.000 0.773 69 P CB -0.112 31.124 31.700 -0.774 0.000 0.772 70 M N -1.566 117.762 119.600 -0.454 0.000 2.460 70 M HA -0.040 4.441 4.480 0.001 0.000 0.263 70 M C 0.801 177.040 176.300 -0.102 0.000 1.071 70 M CA 1.192 56.375 55.300 -0.196 0.000 1.096 70 M CB -0.981 31.555 32.600 -0.106 0.000 1.408 70 M HN -0.055 nan 8.290 nan 0.000 0.463 71 Q N 0.825 120.549 119.800 -0.127 0.000 2.798 71 Q HA 0.281 4.622 4.340 0.001 0.000 0.250 71 Q C -1.991 173.963 176.000 -0.077 0.000 1.006 71 Q CA -1.766 53.992 55.803 -0.074 0.000 0.759 71 Q CB 0.957 29.657 28.738 -0.063 0.000 1.201 71 Q HN 0.006 nan 8.270 nan 0.000 0.486 72 P HA 0.081 nan 4.420 nan 0.000 0.229 72 P C -0.277 177.002 177.300 -0.034 0.000 1.160 72 P CA 0.963 64.034 63.100 -0.049 0.000 0.777 72 P CB 0.220 31.899 31.700 -0.035 0.000 0.814 73 A N 0.097 122.904 122.820 -0.023 0.000 2.734 73 A HA -0.231 4.089 4.320 0.001 0.000 0.296 73 A C 1.083 178.662 177.584 -0.009 0.000 1.474 73 A CA 0.800 52.828 52.037 -0.016 0.000 0.735 73 A CB -2.672 16.314 19.000 -0.022 0.000 1.062 73 A HN 0.372 nan 8.150 nan 0.000 0.463 74 R N -0.723 119.776 120.500 -0.002 0.000 2.362 74 R HA 0.539 4.880 4.340 0.001 0.000 0.227 74 R C 0.702 177.007 176.300 0.008 0.000 0.905 74 R CA 0.932 57.033 56.100 0.003 0.000 1.067 74 R CB 0.630 30.934 30.300 0.007 0.000 1.078 74 R HN 1.373 nan 8.270 nan 0.000 0.516 75 A N -0.405 122.421 122.820 0.009 0.000 2.599 75 A HA 0.337 4.658 4.320 0.001 0.000 0.290 75 A C 0.152 177.742 177.584 0.010 0.000 1.101 75 A CA -0.718 51.326 52.037 0.011 0.000 0.674 75 A CB 0.421 19.431 19.000 0.016 0.000 1.277 75 A HN 0.073 nan 8.150 nan 0.000 0.419 76 L N -0.172 121.057 121.223 0.010 0.000 2.083 76 L HA -0.037 4.304 4.340 0.001 0.000 0.209 76 L C 0.921 177.799 176.870 0.013 0.000 1.083 76 L CA 1.054 55.900 54.840 0.010 0.000 0.752 76 L CB -0.155 41.910 42.059 0.010 0.000 0.899 76 L HN 0.486 nan 8.230 nan 0.000 0.433 77 R N 0.449 120.960 120.500 0.017 0.000 2.343 77 R HA 0.428 4.768 4.340 0.001 0.000 0.320 77 R C -1.308 175.007 176.300 0.025 0.000 0.956 77 R CA -0.314 55.800 56.100 0.022 0.000 0.836 77 R CB 1.611 31.927 30.300 0.026 0.000 1.151 77 R HN -0.054 nan 8.270 nan 0.000 0.450 78 D N 0.047 120.464 120.400 0.028 0.000 2.623 78 D HA 0.394 5.034 4.640 0.001 0.000 0.241 78 D C -1.478 174.846 176.300 0.040 0.000 1.241 78 D CA -0.011 54.009 54.000 0.033 0.000 0.788 78 D CB 2.337 43.150 40.800 0.022 0.000 1.413 78 D HN 0.341 nan 8.370 nan 0.000 0.429 79 T N -0.322 114.267 114.554 0.057 0.000 2.889 79 T HA 0.578 4.929 4.350 0.001 0.000 0.315 79 T C 0.464 175.217 174.700 0.088 0.000 1.291 79 T CA -0.012 62.127 62.100 0.066 0.000 1.028 79 T CB 1.257 70.184 68.868 0.098 0.000 1.235 79 T HN 0.333 nan 8.240 nan 0.000 0.491 80 G N 1.721 110.573 108.800 0.087 0.000 2.880 80 G HA2 0.233 4.194 3.960 0.001 0.000 0.209 80 G HA3 0.233 4.194 3.960 0.001 0.000 0.209 80 G C 0.500 175.562 174.900 0.271 0.000 1.157 80 G CA -0.051 45.151 45.100 0.169 0.000 0.779 80 G HN 0.706 nan 8.290 nan 0.000 0.539 81 I N 1.474 122.165 120.570 0.203 0.000 2.363 81 I HA 0.126 4.296 4.170 0.001 0.000 0.292 81 I C 0.628 176.892 176.117 0.245 0.000 1.075 81 I CA -0.238 61.198 61.300 0.228 0.000 1.333 81 I CB 1.194 39.285 38.000 0.152 0.000 1.415 81 I HN -0.026 nan 8.210 nan 0.000 0.502 82 N N 4.188 123.047 118.700 0.265 0.000 2.356 82 N HA 0.315 5.056 4.740 0.001 0.000 0.178 82 N C -0.044 175.604 175.510 0.230 0.000 1.075 82 N CA 0.060 53.255 53.050 0.241 0.000 0.889 82 N CB 0.578 39.214 38.487 0.250 0.000 0.999 82 N HN 0.694 nan 8.380 nan 0.000 0.464 83 A N -0.129 122.826 122.820 0.226 0.000 2.601 83 A HA 0.697 5.018 4.320 0.001 0.000 0.291 83 A C -1.848 175.852 177.584 0.194 0.000 1.075 83 A CA -0.577 51.605 52.037 0.242 0.000 0.671 83 A CB 0.904 20.056 19.000 0.254 0.000 1.277 83 A HN 0.011 nan 8.150 nan 0.000 0.417 84 I N 0.451 121.147 120.570 0.209 0.000 2.466 84 I HA 0.517 4.688 4.170 0.001 0.000 0.289 84 I C -0.837 175.394 176.117 0.190 0.000 1.026 84 I CA -0.783 60.603 61.300 0.143 0.000 1.078 84 I CB 2.193 40.235 38.000 0.070 0.000 1.249 84 I HN 0.326 nan 8.210 nan 0.000 0.429 85 V N 6.970 126.957 119.914 0.121 0.000 2.417 85 V HA 0.470 4.591 4.120 0.001 0.000 0.291 85 V C -0.155 176.016 176.094 0.127 0.000 1.024 85 V CA -0.561 61.814 62.300 0.125 0.000 0.861 85 V CB 1.648 33.470 31.823 -0.001 0.000 0.985 85 V HN 0.443 nan 8.190 nan 0.000 0.436 86 L N 5.623 126.940 121.223 0.156 0.000 2.307 86 L HA 0.489 4.830 4.340 0.001 0.000 0.284 86 L C 0.736 177.678 176.870 0.119 0.000 1.023 86 L CA -0.400 54.523 54.840 0.138 0.000 0.810 86 L CB 1.643 43.802 42.059 0.167 0.000 1.231 86 L HN 0.547 nan 8.230 nan 0.000 0.423 87 L N 1.524 122.788 121.223 0.068 0.000 2.477 87 L HA 0.147 4.487 4.340 0.001 0.000 0.220 87 L C -0.234 176.663 176.870 0.045 0.000 1.106 87 L CA 0.343 55.195 54.840 0.020 0.000 0.851 87 L CB -0.182 41.827 42.059 -0.082 0.000 0.994 87 L HN 0.812 nan 8.230 nan 0.000 0.462 88 D N -3.770 116.696 120.400 0.110 0.000 2.809 88 D HA 0.030 4.671 4.640 0.001 0.000 0.336 88 D C -0.022 176.396 176.300 0.196 0.000 1.367 88 D CA -0.047 54.039 54.000 0.144 0.000 0.815 88 D CB 0.565 41.457 40.800 0.154 0.000 1.381 88 D HN -0.172 nan 8.370 nan 0.000 0.471 89 S N -1.841 113.966 115.700 0.178 0.000 2.593 89 S HA 0.174 4.645 4.470 0.001 0.000 0.236 89 S C 0.140 174.918 174.600 0.296 0.000 0.991 89 S CA -0.566 57.775 58.200 0.234 0.000 0.963 89 S CB -0.452 62.871 63.200 0.205 0.000 0.865 89 S HN 0.450 nan 8.310 nan 0.000 0.488 90 Q N 0.733 120.654 119.800 0.201 0.000 2.395 90 Q HA 0.300 4.641 4.340 0.001 0.000 0.271 90 Q C 0.981 177.079 176.000 0.164 0.000 1.026 90 Q CA -0.003 55.869 55.803 0.116 0.000 0.900 90 Q CB 0.575 29.265 28.738 -0.081 0.000 1.266 90 Q HN 0.365 nan 8.270 nan 0.000 0.430 91 I N 1.182 121.831 120.570 0.131 0.000 2.208 91 I HA -0.308 3.862 4.170 0.001 0.000 0.245 91 I C 1.055 177.196 176.117 0.039 0.000 1.097 91 I CA 1.093 62.432 61.300 0.065 0.000 1.363 91 I CB -0.142 37.796 38.000 -0.103 0.000 1.051 91 I HN 0.650 nan 8.210 nan 0.000 0.413 92 D N -0.544 119.803 120.400 -0.087 0.000 2.371 92 D HA -0.107 4.534 4.640 0.001 0.000 0.221 92 D C 1.459 177.766 176.300 0.012 0.000 0.986 92 D CA 1.150 55.097 54.000 -0.087 0.000 0.899 92 D CB -0.186 40.535 40.800 -0.131 0.000 0.902 92 D HN 0.576 nan 8.370 nan 0.000 0.530 93 H N -1.806 117.346 119.070 0.136 0.000 2.755 93 H HA 0.127 4.683 4.556 0.000 0.000 0.273 93 H C 1.405 176.799 175.328 0.110 0.000 1.055 93 H CA 0.728 56.848 56.048 0.121 0.000 1.191 93 H CB 0.933 30.768 29.762 0.121 0.000 1.536 93 H HN 0.090 nan 8.280 nan 0.000 0.529 94 T N -4.643 110.049 114.554 0.230 0.000 2.966 94 T HA 0.006 4.356 4.350 0.001 0.000 0.254 94 T C 1.787 176.544 174.700 0.095 0.000 0.961 94 T CA 0.293 62.483 62.100 0.150 0.000 0.915 94 T CB -0.129 68.842 68.868 0.172 0.000 1.186 94 T HN -0.047 nan 8.240 nan 0.000 0.505 95 T N 2.054 116.727 114.554 0.199 0.000 2.803 95 T HA 0.014 4.365 4.350 0.001 0.000 0.269 95 T C 2.157 176.874 174.700 0.029 0.000 1.052 95 T CA 1.674 63.882 62.100 0.180 0.000 1.136 95 T CB -0.989 67.963 68.868 0.141 0.000 0.864 95 T HN 0.639 nan 8.240 nan 0.000 0.467 96 G N 1.139 109.944 108.800 0.008 0.000 2.479 96 G HA2 -0.142 3.818 3.960 0.001 0.000 0.220 96 G HA3 -0.142 3.818 3.960 0.001 0.000 0.220 96 G C 1.416 176.253 174.900 -0.105 0.000 1.115 96 G CA 0.396 45.471 45.100 -0.042 0.000 0.757 96 G HN 0.468 nan 8.290 nan 0.000 0.560 97 L N -0.245 120.895 121.223 -0.138 0.000 2.127 97 L HA -0.053 4.287 4.340 0.001 0.000 0.211 97 L C 2.769 179.493 176.870 -0.242 0.000 1.089 97 L CA 0.518 55.224 54.840 -0.223 0.000 0.757 97 L CB -0.301 41.594 42.059 -0.273 0.000 0.899 97 L HN 0.213 nan 8.230 nan 0.000 0.434 98 L N -1.335 119.758 121.223 -0.216 0.000 2.131 98 L HA -0.164 4.177 4.340 0.001 0.000 0.210 98 L C 2.427 179.148 176.870 -0.248 0.000 1.092 98 L CA 0.857 55.545 54.840 -0.254 0.000 0.759 98 L CB -0.419 41.529 42.059 -0.184 0.000 0.903 98 L HN 0.117 nan 8.230 nan 0.000 0.435 99 S N -0.409 115.187 115.700 -0.173 0.000 2.607 99 S HA 0.125 4.595 4.470 0.001 0.000 0.224 99 S C 1.494 176.017 174.600 -0.130 0.000 0.969 99 S CA 0.541 58.659 58.200 -0.137 0.000 0.927 99 S CB 0.040 63.184 63.200 -0.093 0.000 0.772 99 S HN 0.317 nan 8.310 nan 0.000 0.533 100 L N 1.056 122.183 121.223 -0.159 0.000 2.808 100 L HA 0.246 4.587 4.340 0.001 0.000 0.246 100 L C 2.101 178.964 176.870 -0.012 0.000 1.153 100 L CA -0.112 54.663 54.840 -0.108 0.000 0.956 100 L CB -0.103 41.787 42.059 -0.282 0.000 1.270 100 L HN 0.252 nan 8.230 nan 0.000 0.528 101 R N 0.160 120.558 120.500 -0.169 0.000 2.152 101 R HA -0.115 4.226 4.340 0.001 0.000 0.232 101 R C 0.814 177.070 176.300 -0.073 0.000 1.117 101 R CA 1.050 57.000 56.100 -0.249 0.000 0.981 101 R CB -0.251 29.551 30.300 -0.829 0.000 0.870 101 R HN 0.267 nan 8.270 nan 0.000 0.451 102 E N 0.744 120.930 120.200 -0.024 0.000 2.512 102 E HA 0.008 4.359 4.350 0.001 0.000 0.195 102 E C 1.084 177.741 176.600 0.095 0.000 1.083 102 E CA 0.825 57.278 56.400 0.088 0.000 0.873 102 E CB 0.768 30.510 29.700 0.071 0.000 0.897 102 E HN 0.679 nan 8.360 nan 0.000 0.514 103 G N -0.140 108.733 108.800 0.121 0.000 3.377 103 G HA2 0.028 3.988 3.960 0.001 0.000 0.257 103 G HA3 0.028 3.988 3.960 0.001 0.000 0.257 103 G C 0.540 175.332 174.900 -0.179 0.000 1.038 103 G CA -0.326 44.827 45.100 0.088 0.000 0.809 103 G HN 0.144 nan 8.290 nan 0.000 0.526 104 C N 2.287 121.513 119.300 -0.123 0.000 2.703 104 C HA 0.347 4.807 4.460 0.001 0.000 0.411 104 C C -1.225 173.654 174.990 -0.186 0.000 1.290 104 C CA -0.898 57.962 59.018 -0.264 0.000 2.054 104 C CB 1.269 29.020 27.740 0.020 0.000 2.732 104 C HN 0.343 nan 8.230 nan 0.000 0.650 105 P HA 0.262 nan 4.420 nan 0.000 0.279 105 P C -1.002 176.073 177.300 -0.376 0.000 1.252 105 P CA 0.156 63.147 63.100 -0.181 0.000 0.811 105 P CB 0.609 32.273 31.700 -0.059 0.000 1.035 106 H N 0.646 119.733 119.070 0.029 0.000 2.572 106 H HA 0.270 4.827 4.556 0.001 0.000 0.359 106 H C 0.139 175.498 175.328 0.051 0.000 1.134 106 H CA -0.510 55.561 56.048 0.038 0.000 1.187 106 H CB 1.713 31.480 29.762 0.009 0.000 1.597 106 H HN 0.386 nan 8.280 nan 0.000 0.524 107 Q N 2.184 122.104 119.800 0.199 0.000 2.314 107 Q HA 0.280 4.621 4.340 0.001 0.000 0.257 107 Q C -0.335 175.783 176.000 0.197 0.000 0.975 107 Q CA -0.444 55.449 55.803 0.149 0.000 0.933 107 Q CB 1.715 30.569 28.738 0.195 0.000 1.195 107 Q HN 0.286 nan 8.270 nan 0.000 0.426 108 V N 3.395 123.387 119.914 0.130 0.000 2.448 108 V HA 0.370 4.491 4.120 0.001 0.000 0.295 108 V C -0.859 175.309 176.094 0.124 0.000 1.025 108 V CA -0.866 61.560 62.300 0.209 0.000 0.859 108 V CB 1.207 33.158 31.823 0.214 0.000 0.988 108 V HN 0.663 nan 8.190 nan 0.000 0.431 109 W N 4.870 126.207 121.300 0.061 0.000 2.349 109 W HA 0.693 5.354 4.660 0.001 0.000 0.309 109 W C 0.080 176.624 176.519 0.041 0.000 1.083 109 W CA -0.317 56.985 57.345 -0.072 0.000 1.224 109 W CB 1.588 30.850 29.460 -0.329 0.000 1.256 109 W HN 0.895 nan 8.180 nan 0.000 0.461 110 C N 0.758 120.246 119.300 0.314 0.000 3.312 110 C HA 0.783 5.243 4.460 0.001 0.000 0.332 110 C C 0.497 175.711 174.990 0.373 0.000 1.340 110 C CA -0.793 58.418 59.018 0.321 0.000 1.265 110 C CB 0.810 28.750 27.740 0.332 0.000 1.563 110 C HN 0.787 nan 8.230 nan 0.000 0.471 111 T N -0.683 114.023 114.554 0.253 0.000 2.766 111 T HA 0.248 4.599 4.350 0.001 0.000 0.295 111 T C 0.716 175.594 174.700 0.296 0.000 1.024 111 T CA 0.557 62.798 62.100 0.234 0.000 1.018 111 T CB 0.403 69.359 68.868 0.146 0.000 1.002 111 T HN 0.738 nan 8.240 nan 0.000 0.532 112 D N 0.594 121.164 120.400 0.284 0.000 2.116 112 D HA -0.125 4.516 4.640 0.001 0.000 0.193 112 D C 2.072 178.388 176.300 0.027 0.000 0.998 112 D CA 1.408 55.526 54.000 0.196 0.000 0.836 112 D CB -0.174 40.711 40.800 0.140 0.000 0.951 112 D HN 0.415 nan 8.370 nan 0.000 0.449 113 M N 0.174 119.786 119.600 0.021 0.000 2.132 113 M HA -0.084 4.396 4.480 0.001 0.000 0.263 113 M C 2.427 178.755 176.300 0.046 0.000 1.065 113 M CA 0.600 55.884 55.300 -0.027 0.000 1.122 113 M CB -0.966 31.615 32.600 -0.033 0.000 1.365 113 M HN -0.082 nan 8.290 nan 0.000 0.411 114 V N -0.646 119.310 119.914 0.070 0.000 2.358 114 V HA -0.273 3.848 4.120 0.001 0.000 0.246 114 V C 2.431 178.519 176.094 -0.010 0.000 1.047 114 V CA 2.118 64.467 62.300 0.082 0.000 1.035 114 V CB -1.036 30.866 31.823 0.131 0.000 0.658 114 V HN 0.473 nan 8.190 nan 0.000 0.452 115 H N 0.165 119.066 119.070 -0.281 0.000 2.422 115 H HA -0.183 4.373 4.556 0.001 0.000 0.298 115 H C 2.331 177.356 175.328 -0.506 0.000 1.098 115 H CA 2.144 57.771 56.048 -0.701 0.000 1.315 115 H CB 0.057 28.910 29.762 -1.514 0.000 1.382 115 H HN 0.503 nan 8.280 nan 0.000 0.523 116 Q N -0.340 119.275 119.800 -0.309 0.000 2.049 116 Q HA -0.127 4.214 4.340 0.001 0.000 0.198 116 Q C 1.825 177.752 176.000 -0.122 0.000 0.971 116 Q CA 1.248 56.914 55.803 -0.229 0.000 0.833 116 Q CB 0.100 28.770 28.738 -0.114 0.000 0.896 116 Q HN 0.537 nan 8.270 nan 0.000 0.434 117 D N 0.845 121.243 120.400 -0.004 0.000 2.133 117 D HA -0.129 4.511 4.640 0.001 0.000 0.195 117 D C 1.421 177.790 176.300 0.115 0.000 0.997 117 D CA 1.077 55.146 54.000 0.115 0.000 0.840 117 D CB 0.015 40.908 40.800 0.155 0.000 0.947 117 D HN 0.195 nan 8.370 nan 0.000 0.452 118 L N 0.212 121.428 121.223 -0.011 0.000 2.627 118 L HA 0.103 4.443 4.340 0.001 0.000 0.232 118 L C 1.106 177.917 176.870 -0.098 0.000 1.150 118 L CA 0.421 55.255 54.840 -0.011 0.000 0.917 118 L CB -0.080 42.050 42.059 0.118 0.000 1.104 118 L HN 0.045 nan 8.230 nan 0.000 0.445 119 T N -6.487 107.935 114.554 -0.220 0.000 3.111 119 T HA 0.129 4.480 4.350 0.001 0.000 0.284 119 T C 1.016 175.650 174.700 -0.110 0.000 0.983 119 T CA 0.414 62.382 62.100 -0.221 0.000 0.900 119 T CB 0.320 68.923 68.868 -0.442 0.000 1.132 119 T HN 0.283 nan 8.240 nan 0.000 0.531 120 T N -1.574 112.950 114.554 -0.049 0.000 3.413 120 T HA 0.402 4.752 4.350 0.001 0.000 0.187 120 T C 2.156 176.884 174.700 0.045 0.000 0.961 120 T CA 0.702 62.801 62.100 -0.002 0.000 1.085 120 T CB -0.567 68.302 68.868 0.003 0.000 1.345 120 T HN 0.109 nan 8.240 nan 0.000 0.326 121 G N 0.419 109.287 108.800 0.115 0.000 2.421 121 G HA2 0.108 4.068 3.960 0.001 0.000 0.217 121 G HA3 0.108 4.068 3.960 0.001 0.000 0.217 121 G C 0.212 175.092 174.900 -0.034 0.000 1.143 121 G CA 0.397 45.583 45.100 0.143 0.000 0.784 121 G HN 0.466 nan 8.290 nan 0.000 0.541 122 F N 2.157 121.944 119.950 -0.271 0.000 2.660 122 F HA 0.440 4.967 4.527 0.000 0.000 0.352 122 F C -2.406 173.297 175.800 -0.162 0.000 1.257 122 F CA -3.987 53.768 58.000 -0.407 0.000 1.200 122 F CB 1.991 40.562 39.000 -0.715 0.000 1.473 122 F HN -0.112 nan 8.300 nan 0.000 0.561 123 P HA 0.085 nan 4.420 nan 0.000 0.228 123 P C 1.278 178.502 177.300 -0.128 0.000 1.748 123 P CA 0.261 63.330 63.100 -0.052 0.000 0.909 123 P CB -0.165 31.537 31.700 0.002 0.000 1.882 124 L N -1.174 119.838 121.223 -0.353 0.000 2.013 124 L HA -0.215 4.125 4.340 0.001 0.000 0.212 124 L C 2.225 178.951 176.870 -0.240 0.000 1.073 124 L CA 1.753 56.340 54.840 -0.423 0.000 0.753 124 L CB -1.033 40.617 42.059 -0.681 0.000 0.890 124 L HN 0.057 nan 8.230 nan 0.000 0.432 125 F N 0.645 120.472 119.950 -0.206 0.000 2.095 125 F HA -0.241 4.287 4.527 0.002 0.000 0.298 125 F C 2.408 178.170 175.800 -0.063 0.000 1.104 125 F CA 1.708 59.634 58.000 -0.123 0.000 1.232 125 F CB -0.545 38.352 39.000 -0.173 0.000 0.987 125 F HN 0.201 nan 8.300 nan 0.000 0.475 126 N N 0.039 118.808 118.700 0.114 0.000 2.142 126 N HA -0.157 4.584 4.740 0.001 0.000 0.186 126 N C 1.787 177.402 175.510 0.176 0.000 1.023 126 N CA 1.527 54.634 53.050 0.096 0.000 0.852 126 N CB -0.603 37.926 38.487 0.070 0.000 0.998 126 N HN 0.266 nan 8.380 nan 0.000 0.424 127 M N 0.249 119.947 119.600 0.162 0.000 2.065 127 M HA -0.082 4.399 4.480 0.001 0.000 0.259 127 M C 1.757 178.320 176.300 0.437 0.000 1.069 127 M CA 1.452 56.919 55.300 0.279 0.000 1.110 127 M CB -0.468 32.201 32.600 0.115 0.000 1.328 127 M HN 0.059 nan 8.290 nan 0.000 0.405 128 L N -0.021 121.326 121.223 0.207 0.000 2.376 128 L HA -0.082 4.258 4.340 0.001 0.000 0.219 128 L C 2.665 179.713 176.870 0.296 0.000 1.133 128 L CA 0.810 55.801 54.840 0.253 0.000 0.816 128 L CB -0.850 41.191 42.059 -0.031 0.000 0.933 128 L HN 0.430 nan 8.230 nan 0.000 0.449 129 S N -1.251 114.532 115.700 0.138 0.000 2.440 129 S HA -0.224 4.246 4.470 0.001 0.000 0.240 129 S C 1.650 176.189 174.600 -0.102 0.000 1.014 129 S CA 0.953 59.142 58.200 -0.018 0.000 0.980 129 S CB -0.629 62.490 63.200 -0.135 0.000 0.775 129 S HN 0.513 nan 8.310 nan 0.000 0.499 130 H N -0.907 118.242 119.070 0.132 0.000 2.547 130 H HA 0.157 4.714 4.556 0.001 0.000 0.266 130 H C -0.361 174.825 175.328 -0.237 0.000 0.988 130 H CA 0.186 56.178 56.048 -0.094 0.000 1.147 130 H CB -0.037 29.572 29.762 -0.255 0.000 1.365 130 H HN 0.542 nan 8.280 nan 0.000 0.589 131 W N 1.812 123.153 121.300 0.067 0.000 2.338 131 W HA 0.106 4.767 4.660 0.002 0.000 0.315 131 W C 0.338 176.860 176.519 0.005 0.000 1.005 131 W CA -1.139 56.228 57.345 0.036 0.000 1.380 131 W CB 0.469 29.948 29.460 0.032 0.000 1.235 131 W HN 0.126 nan 8.180 nan 0.000 0.409 132 N N 1.902 120.668 118.700 0.111 0.000 2.700 132 N HA -0.253 4.487 4.740 0.001 0.000 0.265 132 N C 1.013 176.551 175.510 0.047 0.000 0.975 132 N CA 2.053 55.138 53.050 0.058 0.000 0.800 132 N CB -0.799 37.724 38.487 0.061 0.000 0.908 132 N HN 0.805 nan 8.380 nan 0.000 0.551 133 G N -1.698 107.123 108.800 0.036 0.000 2.179 133 G HA2 -0.072 3.889 3.960 0.001 0.000 0.260 133 G HA3 -0.072 3.889 3.960 0.001 0.000 0.260 133 G C 1.526 176.456 174.900 0.050 0.000 0.977 133 G CA 0.786 45.901 45.100 0.026 0.000 0.641 133 G HN 1.734 nan 8.290 nan 0.000 0.533 134 G N -0.478 108.375 108.800 0.087 0.000 2.582 134 G HA2 -0.150 3.811 3.960 0.001 0.000 0.288 134 G HA3 -0.150 3.811 3.960 0.001 0.000 0.288 134 G C 0.162 175.101 174.900 0.063 0.000 1.247 134 G CA 0.277 45.433 45.100 0.094 0.000 0.972 134 G HN 1.391 nan 8.290 nan 0.000 0.557 135 L N 1.313 122.561 121.223 0.041 0.000 2.275 135 L HA 0.395 4.735 4.340 0.001 0.000 0.288 135 L C 0.365 177.369 176.870 0.223 0.000 1.046 135 L CA -0.589 54.270 54.840 0.032 0.000 0.805 135 L CB 1.580 43.407 42.059 -0.387 0.000 1.193 135 L HN 0.484 nan 8.230 nan 0.000 0.426 136 Q N 2.778 122.686 119.800 0.181 0.000 2.360 136 Q HA 0.107 4.448 4.340 0.001 0.000 0.254 136 Q C -0.889 175.232 176.000 0.202 0.000 0.975 136 Q CA -0.516 55.388 55.803 0.167 0.000 0.912 136 Q CB 1.617 30.385 28.738 0.050 0.000 1.212 136 Q HN 0.508 nan 8.270 nan 0.000 0.452 137 W N 4.840 126.170 121.300 0.050 0.000 2.303 137 W HA 0.087 4.747 4.660 0.000 0.000 0.318 137 W C -0.668 175.618 176.519 -0.389 0.000 1.362 137 W CA -0.251 57.027 57.345 -0.112 0.000 1.234 137 W CB 0.492 29.743 29.460 -0.348 0.000 1.248 137 W HN 0.442 nan 8.180 nan 0.000 0.546 138 N N 6.294 124.461 118.700 -0.889 0.000 2.442 138 N HA 0.172 4.913 4.740 0.001 0.000 0.274 138 N C -0.729 173.914 175.510 -1.445 0.000 1.002 138 N CA -0.803 51.362 53.050 -1.474 0.000 0.910 138 N CB 1.607 38.620 38.487 -2.457 0.000 1.244 138 N HN 0.388 nan 8.380 nan 0.000 0.492 139 R N 2.999 122.605 120.500 -1.491 0.000 2.449 139 R HA 0.212 4.552 4.340 0.001 0.000 0.296 139 R C -0.214 175.833 176.300 -0.422 0.000 1.047 139 R CA 0.015 55.527 56.100 -0.980 0.000 1.018 139 R CB 0.414 30.144 30.300 -0.950 0.000 0.962 139 R HN 0.528 nan 8.270 nan 0.000 0.428 140 I N 5.239 125.713 120.570 -0.161 0.000 2.312 140 I HA 0.080 4.251 4.170 0.001 0.000 0.291 140 I C 0.402 176.532 176.117 0.022 0.000 1.031 140 I CA -0.322 60.930 61.300 -0.081 0.000 1.293 140 I CB 1.167 39.145 38.000 -0.035 0.000 1.403 140 I HN 0.468 nan 8.210 nan 0.000 0.484 141 E N 6.360 126.588 120.200 0.048 0.000 2.373 141 E HA 0.154 4.505 4.350 0.001 0.000 0.263 141 E C 0.676 177.343 176.600 0.111 0.000 1.073 141 E CA -0.271 56.170 56.400 0.069 0.000 0.894 141 E CB 1.463 31.202 29.700 0.065 0.000 1.008 141 E HN 0.552 nan 8.360 nan 0.000 0.420 142 L N 0.637 121.919 121.223 0.098 0.000 2.599 142 L HA 0.005 4.346 4.340 0.001 0.000 0.230 142 L C 0.938 177.876 176.870 0.114 0.000 1.141 142 L CA 0.265 55.170 54.840 0.108 0.000 0.877 142 L CB -0.326 41.788 42.059 0.093 0.000 1.009 142 L HN 0.390 nan 8.230 nan 0.000 0.447 143 E N 0.357 120.623 120.200 0.110 0.000 2.343 143 E HA 0.656 5.006 4.350 0.001 0.000 0.270 143 E C 0.100 176.772 176.600 0.120 0.000 0.895 143 E CA -0.111 56.354 56.400 0.108 0.000 0.767 143 E CB 1.882 31.631 29.700 0.082 0.000 1.248 143 E HN 0.038 nan 8.360 nan 0.000 0.440 144 G N 1.230 110.099 108.800 0.116 0.000 2.568 144 G HA2 -0.089 3.872 3.960 0.001 0.000 0.222 144 G HA3 -0.089 3.872 3.960 0.001 0.000 0.222 144 G C -0.618 174.369 174.900 0.144 0.000 1.321 144 G CA -0.136 45.033 45.100 0.115 0.000 0.893 144 G HN 0.820 nan 8.290 nan 0.000 0.569 145 S N -0.928 114.859 115.700 0.146 0.000 2.667 145 S HA 0.920 5.390 4.470 0.001 0.000 0.292 145 S C -0.829 173.910 174.600 0.231 0.000 1.126 145 S CA 0.162 58.436 58.200 0.124 0.000 0.881 145 S CB 1.731 64.950 63.200 0.033 0.000 1.132 145 S HN 1.619 nan 8.310 nan 0.000 0.492 146 F N -1.019 118.973 119.950 0.070 0.000 2.631 146 F HA 0.902 5.429 4.527 0.000 0.000 0.308 146 F C -1.555 174.233 175.800 -0.019 0.000 1.097 146 F CA -1.049 56.957 58.000 0.010 0.000 0.952 146 F CB 0.870 39.846 39.000 -0.040 0.000 1.307 146 F HN 0.276 nan 8.300 nan 0.000 0.450 147 V N 3.364 123.342 119.914 0.107 0.000 2.588 147 V HA 0.448 4.569 4.120 0.001 0.000 0.304 147 V C -0.362 175.735 176.094 0.005 0.000 1.042 147 V CA -0.732 61.590 62.300 0.037 0.000 0.877 147 V CB 1.902 33.751 31.823 0.042 0.000 0.996 147 V HN 0.736 nan 8.190 nan 0.000 0.425 148 I N 3.558 124.093 120.570 -0.059 0.000 2.315 148 I HA 0.297 4.467 4.170 0.001 0.000 0.291 148 I C 0.919 177.066 176.117 0.050 0.000 1.006 148 I CA -0.339 60.925 61.300 -0.060 0.000 1.265 148 I CB 1.389 39.258 38.000 -0.218 0.000 1.387 148 I HN 0.595 nan 8.210 nan 0.000 0.475 149 D N 4.738 125.198 120.400 0.099 0.000 2.263 149 D HA -0.150 4.491 4.640 0.001 0.000 0.208 149 D C 2.021 178.318 176.300 -0.006 0.000 0.971 149 D CA 1.032 55.062 54.000 0.051 0.000 0.867 149 D CB 0.229 41.067 40.800 0.063 0.000 0.929 149 D HN 0.711 nan 8.370 nan 0.000 0.492 150 A N -0.302 122.520 122.820 0.004 0.000 2.019 150 A HA -0.115 4.205 4.320 0.001 0.000 0.219 150 A C 1.411 178.936 177.584 -0.099 0.000 1.164 150 A CA 0.678 52.668 52.037 -0.079 0.000 0.644 150 A CB 0.065 19.081 19.000 0.027 0.000 0.805 150 A HN 0.320 nan 8.150 nan 0.000 0.449 151 C N 0.303 119.591 119.300 -0.019 0.000 3.169 151 C HA 0.358 4.819 4.460 0.001 0.000 0.232 151 C C -1.516 173.464 174.990 -0.018 0.000 1.316 151 C CA -0.788 58.220 59.018 -0.018 0.000 1.545 151 C CB 0.594 28.345 27.740 0.018 0.000 1.785 151 C HN 0.458 nan 8.230 nan 0.000 0.454 152 P HA -0.093 nan 4.420 nan 0.000 0.225 152 P C 0.556 177.832 177.300 -0.040 0.000 1.148 152 P CA 1.444 64.529 63.100 -0.026 0.000 0.779 152 P CB 0.154 31.837 31.700 -0.029 0.000 0.780 153 N N -0.759 117.908 118.700 -0.055 0.000 2.398 153 N HA 0.083 4.823 4.740 0.001 0.000 0.188 153 N C 0.271 175.708 175.510 -0.121 0.000 1.122 153 N CA 0.207 53.210 53.050 -0.077 0.000 0.866 153 N CB -0.206 38.238 38.487 -0.073 0.000 0.970 153 N HN 0.186 nan 8.380 nan 0.000 0.462 154 L N 0.768 121.909 121.223 -0.138 0.000 2.296 154 L HA 0.379 4.719 4.340 0.001 0.000 0.286 154 L C 0.012 176.697 176.870 -0.309 0.000 1.023 154 L CA -0.681 53.991 54.840 -0.280 0.000 0.812 154 L CB 1.559 43.412 42.059 -0.342 0.000 1.223 154 L HN -0.021 nan 8.230 nan 0.000 0.421 155 K N 3.546 123.711 120.400 -0.392 0.000 2.307 155 K HA 0.497 4.818 4.320 0.001 0.000 0.263 155 K C -1.433 174.868 176.600 -0.498 0.000 0.973 155 K CA -0.478 55.622 56.287 -0.312 0.000 0.846 155 K CB 1.000 33.389 32.500 -0.185 0.000 1.100 155 K HN 0.276 nan 8.250 nan 0.000 0.438 156 F N 2.039 121.640 119.950 -0.581 0.000 2.415 156 F HA 0.260 4.787 4.527 0.000 0.000 0.348 156 F C 0.234 175.730 175.800 -0.508 0.000 1.119 156 F CA -0.472 57.096 58.000 -0.720 0.000 1.069 156 F CB 2.129 40.197 39.000 -1.554 0.000 1.124 156 F HN 0.321 nan 8.300 nan 0.000 0.472 157 T N 5.204 119.707 114.554 -0.086 0.000 2.963 157 T HA 0.307 4.657 4.350 0.001 0.000 0.343 157 T C -2.695 172.103 174.700 0.164 0.000 1.146 157 T CA -1.633 60.501 62.100 0.057 0.000 1.016 157 T CB 0.843 69.753 68.868 0.071 0.000 1.046 157 T HN 0.141 nan 8.240 nan 0.000 0.496 158 P HA 0.451 nan 4.420 nan 0.000 0.278 158 P C -0.899 176.506 177.300 0.175 0.000 1.238 158 P CA -0.623 62.551 63.100 0.123 0.000 0.794 158 P CB 0.340 32.163 31.700 0.205 0.000 0.955 159 F N 0.510 120.506 119.950 0.078 0.000 2.556 159 F HA 0.693 5.221 4.527 0.001 0.000 0.314 159 F C -2.832 173.001 175.800 0.055 0.000 1.106 159 F CA -3.464 54.578 58.000 0.070 0.000 0.911 159 F CB 1.146 40.191 39.000 0.075 0.000 1.190 159 F HN 0.055 nan 8.300 nan 0.000 0.448 160 P HA 0.276 nan 4.420 nan 0.000 0.271 160 P C -0.945 176.451 177.300 0.159 0.000 1.216 160 P CA 0.038 63.215 63.100 0.128 0.000 0.771 160 P CB 1.761 33.538 31.700 0.128 0.000 0.864 161 L N 2.758 124.026 121.223 0.075 0.000 2.313 161 L HA 0.522 4.863 4.340 0.001 0.000 0.268 161 L C 1.186 178.091 176.870 0.059 0.000 1.010 161 L CA -1.292 53.599 54.840 0.084 0.000 0.814 161 L CB 1.398 43.480 42.059 0.039 0.000 1.304 161 L HN 0.233 nan 8.230 nan 0.000 0.441 162 R N 0.600 121.132 120.500 0.052 0.000 2.389 162 R HA 0.315 4.655 4.340 0.001 0.000 0.295 162 R C 0.198 176.516 176.300 0.030 0.000 1.075 162 R CA 0.132 56.257 56.100 0.042 0.000 1.005 162 R CB 0.975 31.297 30.300 0.036 0.000 0.987 162 R HN 0.858 nan 8.270 nan 0.000 0.452 163 S N 2.018 117.745 115.700 0.044 0.000 3.144 163 S HA -0.359 4.111 4.470 0.001 0.000 0.629 163 S C 0.534 175.151 174.600 0.029 0.000 2.962 163 S CA 0.910 59.139 58.200 0.048 0.000 3.700 163 S CB -0.868 62.354 63.200 0.037 0.000 0.286 163 S HN 1.267 nan 8.310 nan 0.000 1.464 164 A N -1.636 121.190 122.820 0.011 0.000 2.996 164 A HA 0.189 4.510 4.320 0.001 0.000 0.257 164 A C 0.619 178.174 177.584 -0.049 0.000 1.394 164 A CA 1.148 53.170 52.037 -0.025 0.000 0.820 164 A CB -2.390 16.581 19.000 -0.048 0.000 1.054 164 A HN 2.458 nan 8.150 nan 0.000 0.619 165 A N 0.119 122.905 122.820 -0.057 0.000 2.555 165 A HA 0.484 4.805 4.320 0.001 0.000 0.233 165 A C -1.011 176.408 177.584 -0.274 0.000 1.060 165 A CA 0.295 52.224 52.037 -0.180 0.000 0.759 165 A CB -0.287 18.534 19.000 -0.299 0.000 0.995 165 A HN 0.636 nan 8.150 nan 0.000 0.506 166 P HA 0.198 nan 4.420 nan 0.000 0.272 166 P C -2.135 174.867 177.300 -0.498 0.000 1.230 166 P CA -1.519 61.312 63.100 -0.447 0.000 0.788 166 P CB -0.172 31.119 31.700 -0.683 0.000 0.949 167 P HA -0.199 nan 4.420 nan 0.000 0.217 167 P C 1.247 178.401 177.300 -0.242 0.000 1.151 167 P CA 1.763 64.728 63.100 -0.223 0.000 0.849 167 P CB -0.629 31.018 31.700 -0.090 0.000 0.787 168 Y N -2.363 117.842 120.300 -0.158 0.000 2.546 168 Y HA 0.313 4.863 4.550 0.001 0.000 0.287 168 Y C 0.914 176.719 175.900 -0.158 0.000 1.158 168 Y CA -0.624 57.387 58.100 -0.148 0.000 1.307 168 Y CB -1.129 37.246 38.460 -0.142 0.000 1.036 168 Y HN -0.222 nan 8.280 nan 0.000 0.532 169 S N 2.170 117.508 115.700 -0.603 0.000 2.548 169 S HA 0.219 4.689 4.470 0.001 0.000 0.277 169 S C -1.661 172.752 174.600 -0.312 0.000 1.315 169 S CA -1.346 56.553 58.200 -0.501 0.000 1.050 169 S CB 0.930 63.659 63.200 -0.785 0.000 0.918 169 S HN 0.115 nan 8.310 nan 0.000 0.497 170 P HA -0.059 nan 4.420 nan 0.000 0.228 170 P C 0.380 177.657 177.300 -0.039 0.000 1.151 170 P CA 0.968 64.029 63.100 -0.065 0.000 0.770 170 P CB -0.166 31.545 31.700 0.019 0.000 0.786 171 H N -1.581 117.429 119.070 -0.099 0.000 2.475 171 H HA 0.306 4.863 4.556 0.001 0.000 0.276 171 H C 1.371 176.649 175.328 -0.084 0.000 1.126 171 H CA -0.422 55.601 56.048 -0.042 0.000 1.023 171 H CB -0.094 29.687 29.762 0.032 0.000 1.669 171 H HN 0.087 nan 8.280 nan 0.000 0.573 172 R N 0.077 120.355 120.500 -0.370 0.000 2.127 172 R HA -0.098 4.242 4.340 0.001 0.000 0.238 172 R C 0.270 176.470 176.300 -0.168 0.000 1.134 172 R CA 1.465 57.332 56.100 -0.389 0.000 0.975 172 R CB -0.552 29.383 30.300 -0.607 0.000 0.865 172 R HN 0.078 nan 8.270 nan 0.000 0.447 173 F N 0.327 120.286 119.950 0.015 0.000 2.765 173 F HA 0.228 4.756 4.527 0.001 0.000 0.302 173 F C 0.120 175.947 175.800 0.046 0.000 1.111 173 F CA -0.653 57.361 58.000 0.023 0.000 1.359 173 F CB 0.111 39.121 39.000 0.017 0.000 1.097 173 F HN 0.022 nan 8.300 nan 0.000 0.577 174 D N 1.340 121.884 120.400 0.241 0.000 2.513 174 D HA 0.184 4.825 4.640 0.001 0.000 0.295 174 D C -2.803 173.620 176.300 0.204 0.000 1.202 174 D CA -2.333 51.778 54.000 0.185 0.000 0.849 174 D CB 1.041 41.977 40.800 0.227 0.000 1.116 174 D HN -0.094 nan 8.370 nan 0.000 0.502 175 P HA 0.108 nan 4.420 nan 0.000 0.267 175 P C -0.688 176.591 177.300 -0.035 0.000 1.205 175 P CA 0.115 63.292 63.100 0.129 0.000 0.765 175 P CB 0.711 32.451 31.700 0.066 0.000 0.828 176 H N 2.599 121.696 119.070 0.045 0.000 2.637 176 H HA 0.431 4.987 4.556 0.001 0.000 0.363 176 H C -2.121 173.220 175.328 0.021 0.000 1.131 176 H CA -1.962 54.079 56.048 -0.012 0.000 1.183 176 H CB 0.707 30.397 29.762 -0.120 0.000 1.637 176 H HN 0.252 nan 8.280 nan 0.000 0.531 177 P HA 0.118 nan 4.420 nan 0.000 0.264 177 P C 0.810 178.178 177.300 0.113 0.000 1.193 177 P CA 1.090 64.251 63.100 0.103 0.000 0.763 177 P CB 0.744 32.494 31.700 0.083 0.000 0.810 178 G N 2.890 111.749 108.800 0.099 0.000 2.352 178 G HA2 -0.204 3.756 3.960 0.001 0.000 0.204 178 G HA3 -0.204 3.756 3.960 0.001 0.000 0.204 178 G C 0.970 175.929 174.900 0.100 0.000 1.004 178 G CA 0.050 45.206 45.100 0.093 0.000 0.648 178 G HN 0.428 nan 8.290 nan 0.000 0.491 179 D N 0.986 121.459 120.400 0.122 0.000 2.117 179 D HA 0.041 4.682 4.640 0.001 0.000 0.197 179 D C 0.809 177.159 176.300 0.084 0.000 0.987 179 D CA 1.351 55.432 54.000 0.134 0.000 0.829 179 D CB -0.026 40.877 40.800 0.170 0.000 0.961 179 D HN 0.551 nan 8.370 nan 0.000 0.460 180 N N -0.844 117.890 118.700 0.057 0.000 2.260 180 N HA 0.528 5.269 4.740 0.001 0.000 0.293 180 N C -1.139 174.356 175.510 -0.025 0.000 1.058 180 N CA -0.445 52.614 53.050 0.015 0.000 0.824 180 N CB 2.648 41.136 38.487 0.001 0.000 1.551 180 N HN -0.153 nan 8.380 nan 0.000 0.475 181 L N 0.337 121.506 121.223 -0.089 0.000 2.388 181 L HA 0.839 5.179 4.340 0.001 0.000 0.264 181 L C 0.406 177.035 176.870 -0.401 0.000 0.998 181 L CA -0.994 53.728 54.840 -0.197 0.000 0.817 181 L CB 2.283 44.277 42.059 -0.110 0.000 1.338 181 L HN 0.597 nan 8.230 nan 0.000 0.414 182 G N 1.300 109.586 108.800 -0.855 0.000 2.537 182 G HA2 0.807 4.767 3.960 0.001 0.000 0.323 182 G HA3 0.807 4.767 3.960 0.001 0.000 0.323 182 G C -1.298 172.861 174.900 -1.236 0.000 1.207 182 G CA -0.582 43.752 45.100 -1.276 0.000 0.976 182 G HN 0.358 nan 8.290 nan 0.000 0.487 183 L N 0.245 121.071 121.223 -0.662 0.000 2.386 183 L HA 0.507 4.848 4.340 0.001 0.000 0.271 183 L C -0.506 176.442 176.870 0.130 0.000 0.993 183 L CA -0.846 53.913 54.840 -0.135 0.000 0.819 183 L CB 2.437 44.566 42.059 0.117 0.000 1.294 183 L HN 0.429 nan 8.230 nan 0.000 0.414 184 M N 3.521 123.262 119.600 0.235 0.000 2.238 184 M HA 0.550 5.031 4.480 0.001 0.000 0.350 184 M C -1.187 175.091 176.300 -0.037 0.000 1.138 184 M CA -0.322 55.085 55.300 0.180 0.000 1.040 184 M CB 1.460 34.183 32.600 0.205 0.000 1.639 184 M HN 0.228 nan 8.290 nan 0.000 0.451 185 V N 4.169 124.004 119.914 -0.132 0.000 2.531 185 V HA 0.545 4.666 4.120 0.001 0.000 0.301 185 V C -0.750 175.172 176.094 -0.287 0.000 1.034 185 V CA -0.826 61.233 62.300 -0.402 0.000 0.865 185 V CB 1.655 33.155 31.823 -0.537 0.000 0.995 185 V HN 0.820 nan 8.190 nan 0.000 0.424 186 E N 2.532 122.538 120.200 -0.322 0.000 2.187 186 E HA 0.318 4.668 4.350 0.001 0.000 0.268 186 E C -1.395 175.067 176.600 -0.229 0.000 0.896 186 E CA -0.686 55.587 56.400 -0.212 0.000 0.766 186 E CB 1.708 31.319 29.700 -0.149 0.000 1.142 186 E HN 0.763 nan 8.360 nan 0.000 0.408 187 D N 3.206 123.499 120.400 -0.178 0.000 2.352 187 D HA 0.003 4.644 4.640 0.001 0.000 0.245 187 D C 0.905 177.134 176.300 -0.120 0.000 1.224 187 D CA -0.081 53.825 54.000 -0.158 0.000 0.879 187 D CB 1.194 41.906 40.800 -0.148 0.000 1.057 187 D HN 0.506 nan 8.370 nan 0.000 0.491 188 T N 1.384 115.871 114.554 -0.112 0.000 3.163 188 T HA -0.021 4.330 4.350 0.001 0.000 0.260 188 T C 1.595 176.257 174.700 -0.065 0.000 1.156 188 T CA 0.471 62.522 62.100 -0.082 0.000 1.072 188 T CB 0.029 68.853 68.868 -0.074 0.000 0.937 188 T HN 0.316 nan 8.240 nan 0.000 0.528 189 R N 1.114 121.572 120.500 -0.069 0.000 2.119 189 R HA 0.045 4.386 4.340 0.001 0.000 0.222 189 R C 2.555 178.823 176.300 -0.054 0.000 1.088 189 R CA 1.653 57.719 56.100 -0.056 0.000 0.984 189 R CB -0.157 30.108 30.300 -0.057 0.000 0.884 189 R HN 0.659 nan 8.270 nan 0.000 0.447 190 T N -5.023 109.492 114.554 -0.064 0.000 2.975 190 T HA 0.244 4.595 4.350 0.001 0.000 0.257 190 T C 1.369 176.038 174.700 -0.052 0.000 1.003 190 T CA 0.388 62.453 62.100 -0.057 0.000 0.932 190 T CB 1.203 70.030 68.868 -0.069 0.000 1.087 190 T HN 0.299 nan 8.240 nan 0.000 0.512 191 G N 1.231 109.997 108.800 -0.058 0.000 2.184 191 G HA2 -0.110 3.851 3.960 0.001 0.000 0.264 191 G HA3 -0.110 3.851 3.960 0.001 0.000 0.264 191 G C 0.540 175.408 174.900 -0.053 0.000 0.975 191 G CA -0.046 45.023 45.100 -0.051 0.000 0.642 191 G HN 1.110 nan 8.290 nan 0.000 0.536 192 G N 0.019 108.780 108.800 -0.065 0.000 2.340 192 G HA2 0.457 4.417 3.960 0.001 0.000 0.245 192 G HA3 0.457 4.417 3.960 0.001 0.000 0.245 192 G C -0.074 174.781 174.900 -0.075 0.000 1.294 192 G CA 0.199 45.260 45.100 -0.066 0.000 0.896 192 G HN 0.477 nan 8.290 nan 0.000 0.522 193 K N 1.301 121.670 120.400 -0.051 0.000 2.471 193 K HA 0.330 4.650 4.320 0.001 0.000 0.252 193 K C -1.098 175.497 176.600 -0.009 0.000 0.938 193 K CA -0.822 55.441 56.287 -0.040 0.000 0.796 193 K CB 2.359 34.851 32.500 -0.012 0.000 1.161 193 K HN 0.352 nan 8.250 nan 0.000 0.425 194 L N 4.071 125.284 121.223 -0.017 0.000 2.289 194 L HA 0.469 4.810 4.340 0.001 0.000 0.285 194 L C -1.203 175.753 176.870 0.144 0.000 1.049 194 L CA -0.230 54.633 54.840 0.038 0.000 0.804 194 L CB 0.532 42.576 42.059 -0.025 0.000 1.195 194 L HN 0.563 nan 8.230 nan 0.000 0.428 195 F N 6.223 126.198 119.950 0.041 0.000 2.334 195 F HA 0.357 4.885 4.527 0.001 0.000 0.367 195 F C -1.456 174.460 175.800 0.194 0.000 1.115 195 F CA -0.522 57.546 58.000 0.112 0.000 1.116 195 F CB 0.487 39.483 39.000 -0.008 0.000 1.230 195 F HN 0.538 nan 8.300 nan 0.000 0.484 196 Y N 5.953 126.103 120.300 -0.250 0.000 2.369 196 Y HA 0.664 5.214 4.550 0.001 0.000 0.337 196 Y C -0.972 174.695 175.900 -0.390 0.000 0.961 196 Y CA -1.510 56.451 58.100 -0.232 0.000 1.186 196 Y CB 1.206 39.593 38.460 -0.122 0.000 1.139 196 Y HN 0.675 nan 8.280 nan 0.000 0.494 197 A N 9.127 131.574 122.820 -0.621 0.000 3.082 197 A HA 0.409 4.729 4.320 0.001 0.000 0.328 197 A C -2.399 174.896 177.584 -0.482 0.000 1.089 197 A CA -1.185 50.512 52.037 -0.566 0.000 0.802 197 A CB 0.365 19.170 19.000 -0.326 0.000 1.138 197 A HN 0.581 nan 8.150 nan 0.000 0.474 198 P HA 0.010 nan 4.420 nan 0.000 0.229 198 P C 0.831 177.892 177.300 -0.397 0.000 1.160 198 P CA 1.201 64.014 63.100 -0.479 0.000 0.777 198 P CB 0.357 31.745 31.700 -0.520 0.000 0.814 199 G N 0.791 109.405 108.800 -0.312 0.000 2.866 199 G HA2 0.494 4.455 3.960 0.001 0.000 0.318 199 G HA3 0.494 4.455 3.960 0.001 0.000 0.318 199 G C -1.586 173.292 174.900 -0.035 0.000 1.336 199 G CA -0.106 44.925 45.100 -0.115 0.000 1.067 199 G HN 0.094 nan 8.290 nan 0.000 0.515 200 L N 3.465 124.726 121.223 0.063 0.000 2.427 200 L HA 0.611 4.951 4.340 0.001 0.000 0.264 200 L C 1.095 178.017 176.870 0.087 0.000 0.989 200 L CA -0.312 54.568 54.840 0.068 0.000 0.865 200 L CB 1.574 43.680 42.059 0.079 0.000 1.209 200 L HN 0.427 nan 8.230 nan 0.000 0.430 201 G N 3.650 112.479 108.800 0.049 0.000 2.408 201 G HA2 0.031 3.992 3.960 0.001 0.000 0.215 201 G HA3 0.031 3.992 3.960 0.001 0.000 0.215 201 G C 0.117 175.044 174.900 0.044 0.000 1.156 201 G CA 0.569 45.688 45.100 0.033 0.000 0.793 201 G HN 0.610 nan 8.290 nan 0.000 0.535 202 Q N -0.862 118.971 119.800 0.056 0.000 2.353 202 Q HA 0.559 4.900 4.340 0.001 0.000 0.275 202 Q C -2.108 173.932 176.000 0.067 0.000 1.029 202 Q CA -0.846 54.988 55.803 0.052 0.000 0.848 202 Q CB 2.350 31.113 28.738 0.042 0.000 1.390 202 Q HN -0.074 nan 8.270 nan 0.000 0.401 203 V N 2.476 122.422 119.914 0.054 0.000 2.284 203 V HA 0.215 4.336 4.120 0.001 0.000 0.274 203 V C -0.527 175.591 176.094 0.041 0.000 1.023 203 V CA -0.391 61.941 62.300 0.053 0.000 0.808 203 V CB 0.308 32.158 31.823 0.046 0.000 1.035 203 V HN 0.933 nan 8.190 nan 0.000 0.445 204 D N 2.131 122.555 120.400 0.040 0.000 2.507 204 D HA 0.303 4.944 4.640 0.001 0.000 0.280 204 D C 0.957 177.272 176.300 0.025 0.000 1.219 204 D CA -0.658 53.361 54.000 0.032 0.000 1.085 204 D CB 1.104 41.925 40.800 0.034 0.000 1.134 204 D HN 0.340 nan 8.370 nan 0.000 0.583 205 E N -0.434 119.780 120.200 0.023 0.000 2.051 205 E HA -0.175 4.176 4.350 0.001 0.000 0.192 205 E C 1.824 178.434 176.600 0.017 0.000 0.991 205 E CA 0.877 57.289 56.400 0.021 0.000 0.799 205 E CB -0.098 29.612 29.700 0.017 0.000 0.748 205 E HN 0.349 nan 8.360 nan 0.000 0.449 206 K N 0.565 120.971 120.400 0.011 0.000 2.057 206 K HA -0.132 4.188 4.320 0.001 0.000 0.207 206 K C 2.222 178.798 176.600 -0.041 0.000 1.049 206 K CA 0.714 57.000 56.287 -0.002 0.000 0.931 206 K CB -0.099 32.408 32.500 0.011 0.000 0.714 206 K HN 0.078 nan 8.250 nan 0.000 0.440 207 L N 1.218 122.412 121.223 -0.048 0.000 1.970 207 L HA -0.205 4.135 4.340 0.001 0.000 0.212 207 L C 2.343 179.113 176.870 -0.166 0.000 1.071 207 L CA 1.673 56.445 54.840 -0.113 0.000 0.751 207 L CB -1.012 41.029 42.059 -0.029 0.000 0.889 207 L HN 0.254 nan 8.230 nan 0.000 0.432 208 L N -0.603 120.584 121.223 -0.059 0.000 2.081 208 L HA -0.233 4.108 4.340 0.001 0.000 0.212 208 L C 2.724 179.644 176.870 0.083 0.000 1.080 208 L CA 1.308 56.167 54.840 0.031 0.000 0.754 208 L CB -0.705 41.431 42.059 0.127 0.000 0.893 208 L HN 0.281 nan 8.230 nan 0.000 0.433 209 A N -0.507 122.352 122.820 0.066 0.000 1.898 209 A HA -0.211 4.110 4.320 0.001 0.000 0.216 209 A C 2.321 179.919 177.584 0.023 0.000 1.181 209 A CA 1.582 53.673 52.037 0.089 0.000 0.620 209 A CB -0.427 18.598 19.000 0.042 0.000 0.819 209 A HN 0.310 nan 8.150 nan 0.000 0.442 210 M N -1.179 118.374 119.600 -0.078 0.000 2.065 210 M HA -0.203 4.277 4.480 0.001 0.000 0.259 210 M C 2.409 178.577 176.300 -0.221 0.000 1.069 210 M CA 2.009 57.232 55.300 -0.129 0.000 1.110 210 M CB -0.435 32.042 32.600 -0.205 0.000 1.328 210 M HN 0.428 nan 8.290 nan 0.000 0.405 211 M N -1.496 117.808 119.600 -0.492 0.000 2.149 211 M HA -0.236 4.245 4.480 0.001 0.000 0.261 211 M C 1.791 177.903 176.300 -0.314 0.000 1.064 211 M CA 1.681 56.501 55.300 -0.799 0.000 1.102 211 M CB -0.721 31.113 32.600 -1.278 0.000 1.369 211 M HN 0.319 nan 8.290 nan 0.000 0.408 212 H N -0.963 118.166 119.070 0.098 0.000 2.491 212 H HA -0.026 4.531 4.556 0.001 0.000 0.290 212 H C 2.129 177.484 175.328 0.046 0.000 1.050 212 H CA 1.124 57.275 56.048 0.171 0.000 1.309 212 H CB -0.120 29.696 29.762 0.090 0.000 1.392 212 H HN 0.461 nan 8.280 nan 0.000 0.554 213 G N -0.286 108.568 108.800 0.089 0.000 2.712 213 G HA2 0.149 4.109 3.960 0.001 0.000 0.212 213 G HA3 0.149 4.109 3.960 0.001 0.000 0.212 213 G C 0.543 175.457 174.900 0.024 0.000 1.142 213 G CA 0.393 45.521 45.100 0.046 0.000 0.789 213 G HN 0.415 nan 8.290 nan 0.000 0.535 214 A N -0.001 122.818 122.820 -0.002 0.000 2.279 214 A HA 0.548 4.868 4.320 0.001 0.000 0.303 214 A C 0.652 178.240 177.584 0.007 0.000 1.108 214 A CA -0.344 51.694 52.037 0.001 0.000 0.830 214 A CB 0.801 19.799 19.000 -0.003 0.000 1.106 214 A HN 0.115 nan 8.150 nan 0.000 0.493 215 D N -0.808 119.598 120.400 0.010 0.000 2.380 215 D HA 0.103 4.744 4.640 0.001 0.000 0.212 215 D C -0.141 176.166 176.300 0.012 0.000 1.021 215 D CA 0.762 54.769 54.000 0.011 0.000 0.884 215 D CB 0.554 41.354 40.800 -0.001 0.000 1.001 215 D HN 0.413 nan 8.370 nan 0.000 0.506 216 C N 1.673 120.984 119.300 0.019 0.000 2.482 216 C HA 0.556 5.016 4.460 0.001 0.000 0.317 216 C C -1.195 173.835 174.990 0.068 0.000 1.197 216 C CA -0.714 58.322 59.018 0.031 0.000 1.432 216 C CB -0.015 27.740 27.740 0.025 0.000 2.062 216 C HN 0.079 nan 8.230 nan 0.000 0.471 217 L N 6.211 127.466 121.223 0.052 0.000 2.276 217 L HA 0.533 4.874 4.340 0.001 0.000 0.286 217 L C -0.589 176.370 176.870 0.147 0.000 1.024 217 L CA -0.527 54.383 54.840 0.117 0.000 0.826 217 L CB 1.255 43.259 42.059 -0.092 0.000 1.211 217 L HN 0.434 nan 8.230 nan 0.000 0.422 218 L N 6.461 127.816 121.223 0.220 0.000 2.301 218 L HA 0.585 4.926 4.340 0.001 0.000 0.278 218 L C -0.321 176.646 176.870 0.161 0.000 1.022 218 L CA -0.427 54.532 54.840 0.197 0.000 0.854 218 L CB 1.388 43.605 42.059 0.262 0.000 1.226 218 L HN 0.370 nan 8.230 nan 0.000 0.429 219 V N 0.931 120.912 119.914 0.112 0.000 2.962 219 V HA 0.584 4.704 4.120 0.001 0.000 0.313 219 V C -0.185 175.931 176.094 0.037 0.000 1.099 219 V CA -1.032 61.309 62.300 0.067 0.000 0.971 219 V CB 1.808 33.711 31.823 0.132 0.000 1.028 219 V HN 0.625 nan 8.190 nan 0.000 0.430 220 D N 2.529 122.927 120.400 -0.004 0.000 2.662 220 D HA 0.123 4.764 4.640 0.001 0.000 0.233 220 D C 0.843 177.170 176.300 0.045 0.000 1.129 220 D CA 1.563 55.566 54.000 0.005 0.000 0.851 220 D CB 1.164 41.965 40.800 0.002 0.000 1.152 220 D HN 1.128 nan 8.370 nan 0.000 0.507 221 G N 2.563 111.401 108.800 0.063 0.000 4.144 221 G HA2 0.063 4.024 3.960 0.001 0.000 0.297 221 G HA3 0.063 4.024 3.960 0.001 0.000 0.297 221 G C 1.224 176.154 174.900 0.050 0.000 1.090 221 G CA -0.128 45.013 45.100 0.069 0.000 0.870 221 G HN 0.488 nan 8.290 nan 0.000 0.532 222 T N 1.113 115.672 114.554 0.008 0.000 2.643 222 T HA 0.013 4.363 4.350 0.001 0.000 0.264 222 T C 0.854 175.555 174.700 0.001 0.000 1.045 222 T CA 0.881 62.945 62.100 -0.060 0.000 1.155 222 T CB -0.135 68.554 68.868 -0.300 0.000 0.863 222 T HN 0.148 nan 8.240 nan 0.000 0.420 223 L N -0.265 120.989 121.223 0.051 0.000 2.386 223 L HA 0.360 4.700 4.340 0.001 0.000 0.271 223 L C 0.722 177.685 176.870 0.155 0.000 0.993 223 L CA -0.926 53.976 54.840 0.103 0.000 0.819 223 L CB 2.067 44.184 42.059 0.097 0.000 1.294 223 L HN 0.267 nan 8.230 nan 0.000 0.414 224 W N 1.828 123.128 121.300 0.000 0.000 2.355 224 W HA -0.006 4.656 4.660 0.002 0.000 0.309 224 W C 0.160 176.689 176.519 0.017 0.000 1.206 224 W CA 1.278 58.627 57.345 0.006 0.000 1.284 224 W CB 0.659 30.118 29.460 -0.002 0.000 1.145 224 W HN 0.540 nan 8.180 nan 0.000 0.502 225 E N -0.077 120.188 120.200 0.107 0.000 2.288 225 E HA 0.037 4.388 4.350 0.001 0.000 0.268 225 E C -0.048 176.574 176.600 0.037 0.000 0.885 225 E CA -0.291 56.118 56.400 0.015 0.000 0.767 225 E CB 1.689 31.443 29.700 0.091 0.000 1.220 225 E HN -0.100 nan 8.360 nan 0.000 0.427 226 D N 0.935 121.343 120.400 0.013 0.000 2.182 226 D HA -0.190 4.451 4.640 0.001 0.000 0.201 226 D C 0.735 177.062 176.300 0.045 0.000 0.986 226 D CA 1.500 55.518 54.000 0.030 0.000 0.847 226 D CB 0.330 41.139 40.800 0.016 0.000 0.942 226 D HN 0.387 nan 8.370 nan 0.000 0.467 227 D N -0.494 119.932 120.400 0.044 0.000 2.463 227 D HA -0.027 4.614 4.640 0.001 0.000 0.224 227 D C 1.317 177.650 176.300 0.055 0.000 1.174 227 D CA -0.106 53.921 54.000 0.045 0.000 0.829 227 D CB -0.452 40.370 40.800 0.037 0.000 0.993 227 D HN 0.417 nan 8.370 nan 0.000 0.497 228 E N 0.143 120.385 120.200 0.070 0.000 2.130 228 E HA -0.262 4.089 4.350 0.001 0.000 0.196 228 E C 1.530 178.165 176.600 0.058 0.000 0.998 228 E CA 1.093 57.540 56.400 0.078 0.000 0.806 228 E CB 0.024 29.783 29.700 0.100 0.000 0.738 228 E HN 0.063 nan 8.360 nan 0.000 0.459 229 M N 0.396 120.028 119.600 0.054 0.000 2.108 229 M HA -0.199 4.281 4.480 0.001 0.000 0.261 229 M C 2.072 178.392 176.300 0.032 0.000 1.066 229 M CA 1.779 57.104 55.300 0.041 0.000 1.107 229 M CB -0.088 32.538 32.600 0.043 0.000 1.356 229 M HN 0.067 nan 8.290 nan 0.000 0.406 230 Q N -1.394 118.426 119.800 0.034 0.000 2.172 230 Q HA -0.067 4.273 4.340 0.001 0.000 0.200 230 Q C 2.133 178.149 176.000 0.027 0.000 0.964 230 Q CA 1.243 57.062 55.803 0.027 0.000 0.855 230 Q CB -0.264 28.490 28.738 0.026 0.000 0.918 230 Q HN 0.448 nan 8.270 nan 0.000 0.444 231 R N 0.149 120.670 120.500 0.034 0.000 2.115 231 R HA -0.036 4.304 4.340 0.001 0.000 0.230 231 R C 1.371 177.688 176.300 0.027 0.000 1.111 231 R CA 0.847 56.967 56.100 0.034 0.000 0.976 231 R CB 0.265 30.593 30.300 0.047 0.000 0.870 231 R HN 0.034 nan 8.270 nan 0.000 0.445 232 R N -0.789 119.727 120.500 0.027 0.000 2.200 232 R HA 0.123 4.464 4.340 0.001 0.000 0.208 232 R C 1.149 177.456 176.300 0.012 0.000 1.033 232 R CA 0.902 57.014 56.100 0.020 0.000 1.000 232 R CB -0.091 30.222 30.300 0.022 0.000 0.906 232 R HN 0.476 nan 8.270 nan 0.000 0.462 233 G N 0.684 109.491 108.800 0.012 0.000 2.132 233 G HA2 -0.259 3.702 3.960 0.001 0.000 0.228 233 G HA3 -0.259 3.702 3.960 0.001 0.000 0.228 233 G C 0.529 175.428 174.900 -0.002 0.000 1.000 233 G CA 0.375 45.478 45.100 0.005 0.000 0.693 233 G HN 0.318 nan 8.290 nan 0.000 0.515 234 V N -2.950 116.965 119.914 0.001 0.000 3.380 234 V HA 0.768 4.888 4.120 0.001 0.000 0.307 234 V C 0.961 177.054 176.094 -0.002 0.000 1.434 234 V CA 0.729 63.024 62.300 -0.009 0.000 1.075 234 V CB 0.309 32.125 31.823 -0.012 0.000 0.954 234 V HN 1.977 nan 8.190 nan 0.000 0.444 235 G N 0.304 109.109 108.800 0.008 0.000 2.315 235 G HA2 0.405 4.366 3.960 0.001 0.000 0.294 235 G HA3 0.405 4.366 3.960 0.001 0.000 0.294 235 G C -0.034 174.878 174.900 0.019 0.000 1.300 235 G CA 0.400 45.508 45.100 0.014 0.000 0.843 235 G HN 0.588 nan 8.290 nan 0.000 0.527 236 T N -1.955 112.612 114.554 0.022 0.000 3.016 236 T HA 0.342 4.693 4.350 0.001 0.000 0.271 236 T C 0.851 175.567 174.700 0.027 0.000 0.968 236 T CA -0.210 61.903 62.100 0.022 0.000 0.891 236 T CB 0.332 69.210 68.868 0.018 0.000 1.149 236 T HN 0.489 nan 8.240 nan 0.000 0.524 237 R N 2.809 123.328 120.500 0.032 0.000 2.643 237 R HA 0.423 4.763 4.340 0.001 0.000 0.270 237 R C 0.503 176.829 176.300 0.043 0.000 1.061 237 R CA 0.323 56.445 56.100 0.036 0.000 1.107 237 R CB 0.512 30.837 30.300 0.041 0.000 0.999 237 R HN 0.513 nan 8.270 nan 0.000 0.460 238 T N -1.816 112.762 114.554 0.040 0.000 2.950 238 T HA 0.300 4.650 4.350 0.001 0.000 0.288 238 T C 1.458 176.192 174.700 0.057 0.000 1.035 238 T CA -0.446 61.682 62.100 0.046 0.000 1.028 238 T CB 1.833 70.721 68.868 0.032 0.000 1.109 238 T HN 0.556 nan 8.240 nan 0.000 0.514 239 G N 0.589 109.433 108.800 0.073 0.000 2.505 239 G HA2 0.051 4.011 3.960 0.001 0.000 0.220 239 G HA3 0.051 4.011 3.960 0.001 0.000 0.220 239 G C 0.547 175.474 174.900 0.044 0.000 1.145 239 G CA 0.695 45.852 45.100 0.096 0.000 0.761 239 G HN 0.981 nan 8.290 nan 0.000 0.571 243 G N 2.757 111.424 108.800 -0.221 0.000 2.212 243 G HA2 -0.175 3.786 3.960 0.001 0.000 0.255 243 G HA3 -0.175 3.786 3.960 0.001 0.000 0.255 243 G C -0.585 174.147 174.900 -0.280 0.000 1.062 243 G CA 0.228 45.199 45.100 -0.215 0.000 0.815 243 G HN 0.555 nan 8.290 nan 0.000 0.497 244 H N -1.073 118.014 119.070 0.029 0.000 2.489 244 H HA 0.513 5.070 4.556 0.002 0.000 0.343 244 H C -0.318 175.024 175.328 0.024 0.000 1.086 244 H CA -1.145 54.922 56.048 0.032 0.000 1.198 244 H CB 1.865 31.665 29.762 0.064 0.000 1.490 244 H HN 0.159 nan 8.280 nan 0.000 0.504 245 L N 2.889 124.198 121.223 0.143 0.000 2.283 245 L HA 0.390 4.731 4.340 0.001 0.000 0.287 245 L C 0.519 177.420 176.870 0.050 0.000 1.073 245 L CA -0.472 54.410 54.840 0.071 0.000 0.822 245 L CB -0.298 41.791 42.059 0.050 0.000 1.186 245 L HN 0.769 nan 8.230 nan 0.000 0.436 246 A N 4.387 127.218 122.820 0.018 0.000 2.429 246 A HA 0.141 4.461 4.320 0.001 0.000 0.242 246 A C 1.066 178.580 177.584 -0.116 0.000 1.088 246 A CA 0.100 52.118 52.037 -0.032 0.000 0.784 246 A CB 0.211 19.177 19.000 -0.057 0.000 1.038 246 A HN 0.855 nan 8.150 nan 0.000 0.501 247 Q N 0.123 119.803 119.800 -0.200 0.000 2.046 247 Q HA -0.083 4.258 4.340 0.001 0.000 0.200 247 Q C 0.847 176.546 176.000 -0.502 0.000 0.975 247 Q CA 1.701 57.311 55.803 -0.322 0.000 0.836 247 Q CB -0.098 28.425 28.738 -0.360 0.000 0.896 247 Q HN 0.796 nan 8.270 nan 0.000 0.428 248 N N -0.465 117.775 118.700 -0.768 0.000 2.476 248 N HA 0.433 5.174 4.740 0.001 0.000 0.275 248 N C -0.256 175.043 175.510 -0.353 0.000 1.190 248 N CA 0.963 53.565 53.050 -0.746 0.000 0.977 248 N CB 0.891 38.670 38.487 -1.180 0.000 1.200 248 N HN 0.299 nan 8.380 nan 0.000 0.515 249 G N 0.912 109.573 108.800 -0.232 0.000 2.828 249 G HA2 -0.177 3.783 3.960 0.001 0.000 0.463 249 G HA3 -0.177 3.783 3.960 0.001 0.000 0.463 249 G C -2.698 172.148 174.900 -0.090 0.000 1.394 249 G CA -0.940 44.086 45.100 -0.123 0.000 0.862 249 G HN 0.593 nan 8.290 nan 0.000 0.540 250 P HA 0.376 nan 4.420 nan 0.000 0.263 250 P C 1.035 178.315 177.300 -0.034 0.000 1.195 250 P CA 2.034 65.112 63.100 -0.036 0.000 0.762 250 P CB 0.590 32.276 31.700 -0.024 0.000 0.799 251 G N 2.190 110.974 108.800 -0.026 0.000 2.162 251 G HA2 -0.177 3.784 3.960 0.001 0.000 0.260 251 G HA3 -0.177 3.784 3.960 0.001 0.000 0.260 251 G C 0.627 175.513 174.900 -0.023 0.000 0.976 251 G CA -0.143 44.948 45.100 -0.016 0.000 0.655 251 G HN 0.888 nan 8.290 nan 0.000 0.533 252 G N -0.790 107.980 108.800 -0.050 0.000 2.572 252 G HA2 0.545 4.506 3.960 0.001 0.000 0.261 252 G HA3 0.545 4.506 3.960 0.001 0.000 0.261 252 G C 1.288 176.156 174.900 -0.053 0.000 1.197 252 G CA 0.861 45.915 45.100 -0.076 0.000 0.870 252 G HN 1.113 nan 8.290 nan 0.000 0.548 253 T N -0.328 114.196 114.554 -0.050 0.000 2.803 253 T HA -0.154 4.196 4.350 0.001 0.000 0.269 253 T C 2.284 176.978 174.700 -0.010 0.000 1.052 253 T CA 1.235 63.325 62.100 -0.015 0.000 1.136 253 T CB -0.310 68.559 68.868 0.001 0.000 0.864 253 T HN 0.248 nan 8.240 nan 0.000 0.467 254 L N 0.636 121.830 121.223 -0.047 0.000 2.046 254 L HA -0.028 4.312 4.340 0.001 0.000 0.208 254 L C 3.120 179.994 176.870 0.006 0.000 1.077 254 L CA 1.837 56.667 54.840 -0.016 0.000 0.747 254 L CB -0.634 41.397 42.059 -0.046 0.000 0.896 254 L HN 0.375 nan 8.230 nan 0.000 0.432 255 E N 0.200 120.390 120.200 -0.017 0.000 2.058 255 E HA -0.206 4.145 4.350 0.001 0.000 0.194 255 E C 2.247 178.867 176.600 0.033 0.000 0.997 255 E CA 1.555 57.955 56.400 0.000 0.000 0.801 255 E CB 0.117 29.807 29.700 -0.017 0.000 0.746 255 E HN 0.258 nan 8.360 nan 0.000 0.450 256 V N 1.383 121.325 119.914 0.046 0.000 2.332 256 V HA -0.269 3.852 4.120 0.001 0.000 0.248 256 V C 2.401 178.626 176.094 0.218 0.000 1.055 256 V CA 1.462 63.826 62.300 0.107 0.000 1.038 256 V CB -0.399 31.473 31.823 0.081 0.000 0.651 256 V HN 0.350 nan 8.190 nan 0.000 0.450 257 L N -0.408 120.912 121.223 0.161 0.000 2.376 257 L HA -0.112 4.229 4.340 0.001 0.000 0.219 257 L C 2.204 179.218 176.870 0.240 0.000 1.133 257 L CA 0.877 55.852 54.840 0.225 0.000 0.816 257 L CB -0.632 41.483 42.059 0.092 0.000 0.933 257 L HN 0.342 nan 8.230 nan 0.000 0.449 258 D N 0.607 121.084 120.400 0.129 0.000 2.182 258 D HA -0.135 4.505 4.640 0.001 0.000 0.201 258 D C 2.000 178.308 176.300 0.014 0.000 0.986 258 D CA 1.392 55.431 54.000 0.066 0.000 0.847 258 D CB -0.069 40.750 40.800 0.032 0.000 0.942 258 D HN 0.342 nan 8.370 nan 0.000 0.467 259 G N -1.077 107.690 108.800 -0.054 0.000 2.882 259 G HA2 -0.066 3.895 3.960 0.001 0.000 0.206 259 G HA3 -0.066 3.895 3.960 0.001 0.000 0.206 259 G C 0.110 174.641 174.900 -0.615 0.000 1.155 259 G CA -0.072 44.833 45.100 -0.325 0.000 0.800 259 G HN 0.138 nan 8.290 nan 0.000 0.524 260 F N -0.023 119.931 119.950 0.008 0.000 2.566 260 F HA 0.289 4.817 4.527 0.001 0.000 0.347 260 F C -1.560 174.241 175.800 0.002 0.000 1.515 260 F CA -1.908 56.083 58.000 -0.016 0.000 1.103 260 F CB 1.945 40.870 39.000 -0.126 0.000 1.385 260 F HN -0.076 nan 8.300 nan 0.000 0.560 261 P HA -0.131 nan 4.420 nan 0.000 0.221 261 P C 1.704 179.052 177.300 0.080 0.000 1.150 261 P CA 1.095 64.245 63.100 0.082 0.000 0.800 261 P CB 0.368 32.093 31.700 0.042 0.000 0.787 262 R N -0.102 120.453 120.500 0.091 0.000 2.075 262 R HA -0.022 4.319 4.340 0.001 0.000 0.226 262 R C 0.683 177.028 176.300 0.075 0.000 1.114 262 R CA 0.730 56.874 56.100 0.074 0.000 0.972 262 R CB -0.313 30.031 30.300 0.073 0.000 0.869 262 R HN 0.133 nan 8.270 nan 0.000 0.437 263 Q N 1.087 120.946 119.800 0.099 0.000 2.395 263 Q HA 0.033 4.374 4.340 0.001 0.000 0.271 263 Q C -0.588 175.441 176.000 0.049 0.000 1.026 263 Q CA 0.372 56.212 55.803 0.063 0.000 0.900 263 Q CB 0.666 29.427 28.738 0.038 0.000 1.266 263 Q HN 0.117 nan 8.270 nan 0.000 0.430 264 R N 1.930 122.451 120.500 0.035 0.000 2.489 264 R HA 0.082 4.423 4.340 0.001 0.000 0.287 264 R C -0.771 175.548 176.300 0.032 0.000 1.053 264 R CA 0.282 56.403 56.100 0.036 0.000 1.036 264 R CB 0.374 30.693 30.300 0.032 0.000 0.966 264 R HN 0.434 nan 8.270 nan 0.000 0.432 265 K N 3.522 123.946 120.400 0.041 0.000 2.413 265 K HA 0.358 4.678 4.320 0.001 0.000 0.257 265 K C -1.403 175.230 176.600 0.056 0.000 0.946 265 K CA -0.730 55.580 56.287 0.038 0.000 0.823 265 K CB 2.325 34.849 32.500 0.039 0.000 1.109 265 K HN 0.244 nan 8.250 nan 0.000 0.427 266 V N 4.563 124.514 119.914 0.062 0.000 2.577 266 V HA 0.362 4.482 4.120 0.001 0.000 0.303 266 V C -0.456 175.686 176.094 0.080 0.000 1.042 266 V CA -1.020 61.323 62.300 0.071 0.000 0.872 266 V CB 1.537 33.395 31.823 0.058 0.000 0.998 266 V HN 0.618 nan 8.190 nan 0.000 0.423 267 L N 5.759 127.032 121.223 0.084 0.000 2.305 267 L HA 0.633 4.973 4.340 0.001 0.000 0.281 267 L C -0.251 176.671 176.870 0.086 0.000 1.085 267 L CA 0.056 54.948 54.840 0.086 0.000 0.813 267 L CB 1.088 43.203 42.059 0.093 0.000 1.157 267 L HN 0.565 nan 8.230 nan 0.000 0.436 268 I N 2.148 122.776 120.570 0.097 0.000 3.074 268 I HA 0.368 4.539 4.170 0.001 0.000 0.310 268 I C -0.352 175.860 176.117 0.158 0.000 1.153 268 I CA -0.459 60.909 61.300 0.114 0.000 0.993 268 I CB 1.648 39.737 38.000 0.147 0.000 1.237 268 I HN 0.772 nan 8.210 nan 0.000 0.443 269 H N 5.290 124.373 119.070 0.021 0.000 3.012 269 H HA -0.077 4.480 4.556 0.002 0.000 0.346 269 H C -1.844 173.457 175.328 -0.045 0.000 1.292 269 H CA 0.452 56.498 56.048 -0.002 0.000 1.211 269 H CB -0.848 28.901 29.762 -0.023 0.000 1.537 269 H HN 0.390 nan 8.280 nan 0.000 0.446 270 I N 2.917 123.427 120.570 -0.101 0.000 2.321 270 I HA 0.111 4.282 4.170 0.001 0.000 0.291 270 I C 0.914 176.938 176.117 -0.154 0.000 0.998 270 I CA -0.539 60.704 61.300 -0.095 0.000 1.227 270 I CB 1.207 39.171 38.000 -0.060 0.000 1.368 270 I HN 0.321 nan 8.210 nan 0.000 0.466 271 N N 3.593 122.213 118.700 -0.133 0.000 2.453 271 N HA -0.022 4.719 4.740 0.001 0.000 0.253 271 N C 1.111 176.567 175.510 -0.090 0.000 1.252 271 N CA 0.055 53.043 53.050 -0.103 0.000 0.917 271 N CB 0.632 39.088 38.487 -0.052 0.000 1.117 271 N HN 0.648 nan 8.380 nan 0.000 0.442 272 N N -0.288 118.398 118.700 -0.024 0.000 2.272 272 N HA -0.200 4.540 4.740 0.001 0.000 0.185 272 N C 0.945 176.447 175.510 -0.014 0.000 1.014 272 N CA 1.935 55.012 53.050 0.045 0.000 0.870 272 N CB -0.372 38.238 38.487 0.206 0.000 0.975 272 N HN 0.625 nan 8.380 nan 0.000 0.433 273 T N -4.173 110.376 114.554 -0.009 0.000 3.113 273 T HA 0.014 4.365 4.350 0.001 0.000 0.256 273 T C 0.649 175.334 174.700 -0.025 0.000 1.131 273 T CA -0.360 61.738 62.100 -0.004 0.000 1.074 273 T CB -0.440 68.440 68.868 0.021 0.000 0.944 273 T HN 0.122 nan 8.240 nan 0.000 0.516 274 N N 3.399 122.065 118.700 -0.056 0.000 2.438 274 N HA 0.113 4.853 4.740 0.001 0.000 0.267 274 N C -1.481 173.960 175.510 -0.114 0.000 1.222 274 N CA -1.921 51.106 53.050 -0.038 0.000 0.930 274 N CB 1.633 40.110 38.487 -0.017 0.000 1.083 274 N HN 0.112 nan 8.380 nan 0.000 0.476 275 P HA -0.142 nan 4.420 nan 0.000 0.221 275 P C 1.469 178.619 177.300 -0.250 0.000 1.145 275 P CA 0.938 63.911 63.100 -0.211 0.000 0.795 275 P CB -0.081 31.436 31.700 -0.305 0.000 0.775 276 I N -4.087 116.346 120.570 -0.228 0.000 2.700 276 I HA -0.156 4.014 4.170 0.001 0.000 0.261 276 I C 2.010 178.038 176.117 -0.149 0.000 1.219 276 I CA 1.072 62.264 61.300 -0.180 0.000 1.463 276 I CB -0.945 37.015 38.000 -0.066 0.000 1.092 276 I HN -0.178 nan 8.210 nan 0.000 0.452 277 L N 0.981 122.083 121.223 -0.202 0.000 2.156 277 L HA -0.048 4.292 4.340 0.001 0.000 0.208 277 L C 0.840 177.603 176.870 -0.179 0.000 1.095 277 L CA 0.689 55.366 54.840 -0.272 0.000 0.770 277 L CB -0.644 41.060 42.059 -0.591 0.000 0.914 277 L HN 0.343 nan 8.230 nan 0.000 0.439 278 D N 0.528 120.841 120.400 -0.145 0.000 2.346 278 D HA -0.033 4.608 4.640 0.001 0.000 0.260 278 D C 0.969 177.227 176.300 -0.071 0.000 1.252 278 D CA 0.232 54.188 54.000 -0.074 0.000 0.895 278 D CB 1.064 41.821 40.800 -0.071 0.000 1.097 278 D HN 0.072 nan 8.370 nan 0.000 0.489 279 E N 2.358 122.536 120.200 -0.038 0.000 2.267 279 E HA -0.167 4.184 4.350 0.001 0.000 0.197 279 E C 0.709 177.283 176.600 -0.044 0.000 0.998 279 E CA 0.978 57.355 56.400 -0.038 0.000 0.830 279 E CB 0.063 29.751 29.700 -0.020 0.000 0.751 279 E HN 0.592 nan 8.360 nan 0.000 0.491 280 N N -0.304 118.369 118.700 -0.045 0.000 2.236 280 N HA -0.005 4.736 4.740 0.001 0.000 0.196 280 N C -0.240 175.231 175.510 -0.065 0.000 1.114 280 N CA -0.121 52.902 53.050 -0.045 0.000 0.859 280 N CB 0.645 39.113 38.487 -0.032 0.000 0.982 280 N HN -0.022 nan 8.380 nan 0.000 0.493 281 S N 0.991 116.635 115.700 -0.093 0.000 2.579 281 S HA 0.150 4.620 4.470 0.001 0.000 0.275 281 S C -1.386 173.126 174.600 -0.147 0.000 1.345 281 S CA -1.154 56.967 58.200 -0.133 0.000 1.031 281 S CB 1.075 64.161 63.200 -0.190 0.000 0.892 281 S HN -0.017 nan 8.310 nan 0.000 0.529 282 P HA -0.060 nan 4.420 nan 0.000 0.220 282 P C 0.808 177.978 177.300 -0.217 0.000 1.148 282 P CA 1.113 64.132 63.100 -0.135 0.000 0.803 282 P CB 0.015 31.657 31.700 -0.096 0.000 0.782 283 E N 0.134 120.076 120.200 -0.430 0.000 2.077 283 E HA -0.182 4.169 4.350 0.001 0.000 0.193 283 E C 2.233 178.538 176.600 -0.492 0.000 0.989 283 E CA 1.062 56.957 56.400 -0.841 0.000 0.800 283 E CB -0.720 28.044 29.700 -1.560 0.000 0.746 283 E HN 0.076 nan 8.360 nan 0.000 0.452 284 R N 1.034 121.350 120.500 -0.307 0.000 2.096 284 R HA -0.041 4.300 4.340 0.001 0.000 0.235 284 R C 1.948 178.205 176.300 -0.073 0.000 1.127 284 R CA 1.713 57.725 56.100 -0.146 0.000 0.968 284 R CB -0.680 29.552 30.300 -0.115 0.000 0.861 284 R HN 0.181 nan 8.270 nan 0.000 0.440 285 A N 0.181 122.954 122.820 -0.078 0.000 1.930 285 A HA -0.118 4.202 4.320 0.001 0.000 0.217 285 A C 2.076 179.665 177.584 0.008 0.000 1.175 285 A CA 1.562 53.582 52.037 -0.029 0.000 0.627 285 A CB -0.600 18.380 19.000 -0.033 0.000 0.815 285 A HN 0.494 nan 8.150 nan 0.000 0.443 286 E N 0.116 120.327 120.200 0.018 0.000 2.110 286 E HA -0.116 4.235 4.350 0.001 0.000 0.193 286 E C 1.713 178.397 176.600 0.139 0.000 0.988 286 E CA 1.592 58.054 56.400 0.103 0.000 0.804 286 E CB -0.397 29.418 29.700 0.193 0.000 0.745 286 E HN 0.248 nan 8.360 nan 0.000 0.458 287 V N 0.427 120.421 119.914 0.132 0.000 2.307 287 V HA -0.207 3.914 4.120 0.001 0.000 0.245 287 V C 2.421 178.569 176.094 0.090 0.000 1.045 287 V CA 1.626 64.009 62.300 0.139 0.000 1.024 287 V CB -0.564 31.340 31.823 0.134 0.000 0.651 287 V HN 0.292 nan 8.190 nan 0.000 0.449 288 L N -0.188 121.071 121.223 0.060 0.000 2.079 288 L HA -0.180 4.160 4.340 0.001 0.000 0.210 288 L C 2.620 179.521 176.870 0.051 0.000 1.081 288 L CA 1.956 56.825 54.840 0.049 0.000 0.752 288 L CB -0.547 41.530 42.059 0.030 0.000 0.896 288 L HN 0.161 nan 8.230 nan 0.000 0.433 289 R N -0.793 119.738 120.500 0.053 0.000 2.081 289 R HA -0.077 4.264 4.340 0.001 0.000 0.235 289 R C 1.882 178.216 176.300 0.057 0.000 1.131 289 R CA 1.155 57.286 56.100 0.051 0.000 0.960 289 R CB -0.066 30.266 30.300 0.053 0.000 0.856 289 R HN 0.347 nan 8.270 nan 0.000 0.436 290 R N -0.420 120.123 120.500 0.071 0.000 2.319 290 R HA 0.057 4.398 4.340 0.001 0.000 0.204 290 R C 0.678 177.019 176.300 0.068 0.000 0.954 290 R CA 0.660 56.802 56.100 0.071 0.000 1.066 290 R CB 0.395 30.745 30.300 0.084 0.000 0.991 290 R HN 0.409 nan 8.270 nan 0.000 0.486 291 G N 1.266 110.104 108.800 0.063 0.000 2.221 291 G HA2 -0.248 3.712 3.960 0.001 0.000 0.265 291 G HA3 -0.248 3.712 3.960 0.001 0.000 0.265 291 G C -0.019 174.921 174.900 0.067 0.000 1.041 291 G CA 0.147 45.283 45.100 0.061 0.000 0.807 291 G HN 0.165 nan 8.290 nan 0.000 0.502 292 V N -0.090 119.869 119.914 0.075 0.000 2.459 292 V HA 0.530 4.651 4.120 0.001 0.000 0.295 292 V C 0.350 176.494 176.094 0.083 0.000 1.029 292 V CA -0.841 61.507 62.300 0.080 0.000 0.874 292 V CB 1.796 33.673 31.823 0.091 0.000 0.985 292 V HN 0.433 nan 8.190 nan 0.000 0.438 293 E N 2.470 122.721 120.200 0.085 0.000 2.242 293 E HA 0.532 4.882 4.350 0.001 0.000 0.275 293 E C -1.142 175.521 176.600 0.105 0.000 1.002 293 E CA -0.709 55.750 56.400 0.098 0.000 0.841 293 E CB 2.209 31.974 29.700 0.108 0.000 1.109 293 E HN 0.443 nan 8.360 nan 0.000 0.394 294 V N 2.551 122.538 119.914 0.121 0.000 2.348 294 V HA 0.300 4.420 4.120 0.001 0.000 0.270 294 V C 0.347 176.546 176.094 0.176 0.000 1.037 294 V CA -0.726 61.646 62.300 0.120 0.000 0.872 294 V CB 0.739 32.616 31.823 0.090 0.000 1.002 294 V HN 0.812 nan 8.190 nan 0.000 0.464 295 A N 6.224 129.112 122.820 0.113 0.000 2.555 295 A HA 0.524 4.844 4.320 0.001 0.000 0.233 295 A C -0.324 177.346 177.584 0.144 0.000 1.060 295 A CA 0.366 52.433 52.037 0.049 0.000 0.759 295 A CB -0.140 18.858 19.000 -0.003 0.000 0.995 295 A HN 0.992 nan 8.150 nan 0.000 0.506 296 F N -0.938 119.022 119.950 0.017 0.000 2.613 296 F HA 0.634 5.161 4.527 0.002 0.000 0.314 296 F C -0.770 175.034 175.800 0.008 0.000 1.075 296 F CA -1.706 56.304 58.000 0.017 0.000 0.945 296 F CB 0.884 39.898 39.000 0.023 0.000 1.310 296 F HN 0.366 nan 8.300 nan 0.000 0.467 297 D N 0.971 121.457 120.400 0.143 0.000 2.425 297 D HA 0.423 5.064 4.640 0.001 0.000 0.247 297 D C 1.062 177.380 176.300 0.028 0.000 1.147 297 D CA 1.635 55.650 54.000 0.026 0.000 0.879 297 D CB 1.114 41.954 40.800 0.068 0.000 1.179 297 D HN 1.065 nan 8.370 nan 0.000 0.456 298 G N 2.366 111.091 108.800 -0.125 0.000 2.194 298 G HA2 -0.292 3.668 3.960 0.001 0.000 0.236 298 G HA3 -0.292 3.668 3.960 0.001 0.000 0.236 298 G C 0.522 175.292 174.900 -0.217 0.000 0.987 298 G CA 0.005 45.059 45.100 -0.076 0.000 0.635 298 G HN 0.534 nan 8.290 nan 0.000 0.520 299 M N 2.367 121.557 119.600 -0.683 0.000 2.284 299 M HA 0.408 4.888 4.480 0.001 0.000 0.351 299 M C -0.104 175.983 176.300 -0.354 0.000 1.443 299 M CA 0.709 55.505 55.300 -0.840 0.000 1.031 299 M CB 0.219 32.084 32.600 -1.226 0.000 1.893 299 M HN 0.167 nan 8.290 nan 0.000 0.456 300 S N 6.694 122.301 115.700 -0.155 0.000 2.449 300 S HA 0.632 5.102 4.470 0.001 0.000 0.310 300 S C -0.541 174.064 174.600 0.009 0.000 1.096 300 S CA -0.731 57.448 58.200 -0.035 0.000 1.095 300 S CB 0.942 64.193 63.200 0.084 0.000 1.007 300 S HN 0.654 nan 8.310 nan 0.000 0.474 301 I N 2.468 123.050 120.570 0.019 0.000 2.474 301 I HA 0.392 4.563 4.170 0.001 0.000 0.294 301 I C -0.089 176.059 176.117 0.052 0.000 1.005 301 I CA -0.506 60.808 61.300 0.024 0.000 1.113 301 I CB 1.885 39.878 38.000 -0.012 0.000 1.289 301 I HN 0.502 nan 8.210 nan 0.000 0.436 302 E N 5.626 125.843 120.200 0.028 0.000 2.145 302 E HA 0.475 4.826 4.350 0.001 0.000 0.270 302 E C -1.304 175.256 176.600 -0.067 0.000 0.906 302 E CA -0.745 55.633 56.400 -0.036 0.000 0.761 302 E CB 2.603 32.295 29.700 -0.014 0.000 1.116 302 E HN 0.327 nan 8.360 nan 0.000 0.408 303 L N 5.557 126.709 121.223 -0.119 0.000 2.276 303 L HA 0.315 4.656 4.340 0.001 0.000 0.286 303 L C -1.023 175.777 176.870 -0.116 0.000 1.024 303 L CA -0.212 54.571 54.840 -0.095 0.000 0.826 303 L CB 0.396 42.398 42.059 -0.095 0.000 1.211 303 L HN 0.605 nan 8.230 nan 0.000 0.422 304 L N 0.000 121.175 121.223 -0.080 0.000 2.949 304 L HA 0.000 4.341 4.340 0.001 0.000 0.249 304 L CA 0.000 54.797 54.840 -0.073 0.000 0.813 304 L CB 0.000 42.020 42.059 -0.066 0.000 0.961 304 L HN 0.000 nan 8.230 nan 0.000 0.502