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 3gkf_1_F DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XXRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE K 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 10 G C 0.000 174.913 174.900 0.022 0.000 0.946 10 G CA 0.000 45.117 45.100 0.028 0.000 0.502 11 K N 0.664 121.094 120.400 0.050 0.000 2.164 11 K HA 0.508 4.828 4.320 -0.001 0.000 0.258 11 K C -1.618 175.002 176.600 0.033 0.000 0.951 11 K CA -0.771 55.520 56.287 0.007 0.000 0.844 11 K CB 1.948 34.482 32.500 0.057 0.000 1.099 11 K HN 0.055 nan 8.250 nan 0.000 0.435 12 D N 2.431 122.774 120.400 -0.095 0.000 2.440 12 D HA 0.204 4.843 4.640 -0.001 0.000 0.239 12 D C -0.449 175.774 176.300 -0.128 0.000 1.084 12 D CA -0.439 53.547 54.000 -0.022 0.000 0.843 12 D CB 0.519 41.309 40.800 -0.017 0.000 1.097 12 D HN 0.359 nan 8.370 nan 0.000 0.531 13 F N 2.030 121.982 119.950 0.002 0.000 2.765 13 F HA 0.193 4.719 4.527 -0.001 0.000 0.302 13 F C 1.389 177.191 175.800 0.003 0.000 1.111 13 F CA -0.474 57.528 58.000 0.002 0.000 1.359 13 F CB 0.067 39.068 39.000 0.002 0.000 1.097 13 F HN 0.326 nan 8.300 nan 0.000 0.577 14 R N 1.357 121.942 120.500 0.142 0.000 3.188 14 R HA -0.224 4.115 4.340 -0.001 0.000 0.247 14 R C 0.647 177.002 176.300 0.092 0.000 0.918 14 R CA 0.843 56.994 56.100 0.086 0.000 0.629 14 R CB -2.190 28.139 30.300 0.049 0.000 1.087 14 R HN 0.420 nan 8.270 nan 0.000 0.462 15 T N -2.165 112.449 114.554 0.100 0.000 2.962 15 T HA -0.173 4.177 4.350 -0.001 0.000 0.270 15 T C 1.249 175.975 174.700 0.044 0.000 1.088 15 T CA 1.019 63.160 62.100 0.069 0.000 1.127 15 T CB -0.252 68.642 68.868 0.045 0.000 0.883 15 T HN 0.633 nan 8.240 nan 0.000 0.493 16 D N 0.657 121.081 120.400 0.040 0.000 2.348 16 D HA -0.068 4.571 4.640 -0.001 0.000 0.216 16 D C 0.904 177.220 176.300 0.027 0.000 0.970 16 D CA 0.391 54.408 54.000 0.028 0.000 0.889 16 D CB -0.136 40.679 40.800 0.025 0.000 0.912 16 D HN 0.423 nan 8.370 nan 0.000 0.524 17 Q N 1.172 120.992 119.800 0.033 0.000 2.339 17 Q HA 0.326 4.666 4.340 -0.001 0.000 0.268 17 Q C -2.661 173.359 176.000 0.033 0.000 1.027 17 Q CA -1.855 53.965 55.803 0.029 0.000 0.759 17 Q CB 2.551 31.305 28.738 0.028 0.000 1.244 17 Q HN 0.036 nan 8.270 nan 0.000 0.464 18 P HA 0.074 nan 4.420 nan 0.000 0.290 18 P C -1.086 176.231 177.300 0.029 0.000 1.276 18 P CA -0.486 62.632 63.100 0.029 0.000 0.808 18 P CB 1.099 32.813 31.700 0.023 0.000 0.966 19 Q N 2.600 122.420 119.800 0.033 0.000 2.315 19 Q HA 0.073 4.413 4.340 -0.001 0.000 0.289 19 Q C -0.754 175.263 176.000 0.029 0.000 1.044 19 Q CA 0.504 56.327 55.803 0.032 0.000 0.920 19 Q CB 0.432 29.192 28.738 0.035 0.000 1.214 19 Q HN 0.333 nan 8.270 nan 0.000 0.392 20 K N 3.038 123.456 120.400 0.030 0.000 2.426 20 K HA 0.365 4.685 4.320 -0.001 0.000 0.251 20 K C -1.299 175.322 176.600 0.034 0.000 0.941 20 K CA -0.868 55.435 56.287 0.028 0.000 0.808 20 K CB 1.322 33.837 32.500 0.025 0.000 1.265 20 K HN 0.606 nan 8.250 nan 0.000 0.432 21 N N 2.390 121.110 118.700 0.034 0.000 2.444 21 N HA 0.232 4.971 4.740 -0.001 0.000 0.271 21 N C -0.763 174.774 175.510 0.045 0.000 1.069 21 N CA -0.258 52.818 53.050 0.042 0.000 0.965 21 N CB 0.499 39.010 38.487 0.040 0.000 1.092 21 N HN 0.400 nan 8.380 nan 0.000 0.476 22 I N 4.010 124.614 120.570 0.057 0.000 2.517 22 I HA 0.120 4.290 4.170 -0.001 0.000 0.285 22 I C -1.516 174.645 176.117 0.073 0.000 1.106 22 I CA -1.168 60.168 61.300 0.059 0.000 1.402 22 I CB 0.010 38.050 38.000 0.067 0.000 1.399 22 I HN 0.371 nan 8.210 nan 0.000 0.535 23 P HA 0.082 nan 4.420 nan 0.000 0.269 23 P C -0.952 176.410 177.300 0.103 0.000 1.209 23 P CA -0.192 62.948 63.100 0.066 0.000 0.776 23 P CB 0.331 32.045 31.700 0.023 0.000 0.876 24 F N 1.953 121.876 119.950 -0.045 0.000 2.361 24 F HA 0.245 4.771 4.527 -0.001 0.000 0.364 24 F C 1.294 177.052 175.800 -0.071 0.000 1.117 24 F CA -0.243 57.718 58.000 -0.066 0.000 1.071 24 F CB 0.923 39.874 39.000 -0.082 0.000 1.188 24 F HN 0.307 nan 8.300 nan 0.000 0.464 25 T N 2.829 117.126 114.554 -0.429 0.000 3.057 25 T HA 0.093 4.443 4.350 -0.001 0.000 0.254 25 T C 0.722 175.224 174.700 -0.329 0.000 1.094 25 T CA -0.175 61.756 62.100 -0.281 0.000 1.088 25 T CB -0.203 68.534 68.868 -0.218 0.000 0.934 25 T HN 0.366 nan 8.240 nan 0.000 0.497 26 L N 2.936 123.815 121.223 -0.573 0.000 2.615 26 L HA 0.126 4.466 4.340 -0.001 0.000 0.284 26 L C 0.583 177.315 176.870 -0.230 0.000 1.237 26 L CA 0.025 54.608 54.840 -0.428 0.000 0.905 26 L CB -0.080 41.698 42.059 -0.467 0.000 1.149 26 L HN 0.230 nan 8.230 nan 0.000 0.499 27 K N 4.813 125.067 120.400 -0.243 0.000 2.419 27 K HA 0.248 4.567 4.320 -0.001 0.000 0.282 27 K C 0.980 177.503 176.600 -0.128 0.000 1.056 27 K CA 0.782 56.967 56.287 -0.170 0.000 1.035 27 K CB -0.306 32.086 32.500 -0.180 0.000 0.921 27 K HN 0.979 nan 8.250 nan 0.000 0.472 28 G N 3.197 111.952 108.800 -0.076 0.000 2.148 28 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.254 28 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.254 28 G C 0.315 175.200 174.900 -0.026 0.000 0.981 28 G CA 0.184 45.253 45.100 -0.053 0.000 0.670 28 G HN 0.674 nan 8.290 nan 0.000 0.528 29 C N 0.817 120.126 119.300 0.016 0.000 2.742 29 C HA 0.599 5.059 4.460 -0.001 0.000 0.283 29 C C 2.248 177.323 174.990 0.142 0.000 1.451 29 C CA 0.102 59.164 59.018 0.075 0.000 1.785 29 C CB -0.366 27.465 27.740 0.151 0.000 2.664 29 C HN 0.741 nan 8.230 nan 0.000 0.544 30 G N 0.398 109.257 108.800 0.098 0.000 2.712 30 G HA2 0.275 4.235 3.960 -0.001 0.000 0.212 30 G HA3 0.275 4.235 3.960 -0.001 0.000 0.212 30 G C 1.004 175.911 174.900 0.011 0.000 1.142 30 G CA 0.926 46.088 45.100 0.104 0.000 0.789 30 G HN 0.618 nan 8.290 nan 0.000 0.535 31 A N 0.309 123.118 122.820 -0.019 0.000 2.749 31 A HA 0.690 5.010 4.320 -0.001 0.000 0.299 31 A C 0.110 177.659 177.584 -0.058 0.000 1.105 31 A CA -0.405 51.611 52.037 -0.034 0.000 0.987 31 A CB -0.014 18.973 19.000 -0.021 0.000 1.180 31 A HN 0.204 nan 8.150 nan 0.000 0.528 32 L N -0.639 120.520 121.223 -0.106 0.000 2.322 32 L HA 0.459 4.798 4.340 -0.001 0.000 0.269 32 L C 0.004 176.796 176.870 -0.130 0.000 1.012 32 L CA -1.095 53.676 54.840 -0.115 0.000 0.815 32 L CB 1.338 43.312 42.059 -0.142 0.000 1.295 32 L HN 0.302 nan 8.230 nan 0.000 0.438 33 D N -0.249 120.107 120.400 -0.074 0.000 2.361 33 D HA -0.082 4.558 4.640 -0.001 0.000 0.239 33 D C 0.633 176.920 176.300 -0.021 0.000 1.200 33 D CA 0.222 54.211 54.000 -0.018 0.000 0.915 33 D CB 0.888 41.700 40.800 0.019 0.000 1.170 33 D HN 0.437 nan 8.370 nan 0.000 0.444 34 W N 2.306 123.533 121.300 -0.121 0.000 2.317 34 W HA -0.148 4.511 4.660 -0.001 0.000 0.318 34 W C 2.154 178.604 176.519 -0.115 0.000 1.227 34 W CA 1.993 59.260 57.345 -0.130 0.000 1.269 34 W CB -0.567 28.843 29.460 -0.083 0.000 1.155 34 W HN 0.573 nan 8.180 nan 0.000 0.484 35 G N 0.246 109.299 108.800 0.421 0.000 2.440 35 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.218 35 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.218 35 G C 1.446 176.352 174.900 0.011 0.000 1.154 35 G CA 1.248 46.526 45.100 0.298 0.000 0.767 35 G HN 0.410 nan 8.290 nan 0.000 0.552 36 M N -0.108 119.468 119.600 -0.040 0.000 2.132 36 M HA -0.007 4.473 4.480 -0.001 0.000 0.263 36 M C 2.680 178.876 176.300 -0.174 0.000 1.065 36 M CA 1.389 56.640 55.300 -0.082 0.000 1.122 36 M CB -0.078 32.481 32.600 -0.068 0.000 1.365 36 M HN 0.239 nan 8.290 nan 0.000 0.411 37 Q N -0.957 118.636 119.800 -0.346 0.000 2.170 37 Q HA -0.167 4.173 4.340 -0.001 0.000 0.203 37 Q C 2.170 177.910 176.000 -0.434 0.000 0.976 37 Q CA 1.698 57.153 55.803 -0.580 0.000 0.858 37 Q CB -0.181 27.875 28.738 -1.138 0.000 0.907 37 Q HN 0.570 nan 8.270 nan 0.000 0.433 38 S N 0.413 115.790 115.700 -0.539 0.000 2.355 38 S HA -0.120 4.349 4.470 -0.001 0.000 0.222 38 S C 1.850 176.355 174.600 -0.158 0.000 1.031 38 S CA 0.966 58.879 58.200 -0.478 0.000 0.993 38 S CB 0.076 62.903 63.200 -0.621 0.000 0.859 38 S HN 0.268 nan 8.310 nan 0.000 0.453 39 R N 0.301 120.747 120.500 -0.090 0.000 2.075 39 R HA 0.076 4.415 4.340 -0.001 0.000 0.232 39 R C 2.360 178.675 176.300 0.025 0.000 1.126 39 R CA 1.436 57.526 56.100 -0.018 0.000 0.963 39 R CB -0.458 29.838 30.300 -0.006 0.000 0.858 39 R HN 0.397 nan 8.270 nan 0.000 0.435 40 L N 0.050 121.306 121.223 0.054 0.000 2.083 40 L HA -0.184 4.156 4.340 -0.001 0.000 0.209 40 L C 2.237 179.245 176.870 0.230 0.000 1.083 40 L CA 1.122 56.070 54.840 0.180 0.000 0.752 40 L CB -0.288 41.885 42.059 0.190 0.000 0.899 40 L HN 0.167 nan 8.230 nan 0.000 0.433 41 S N -0.784 115.010 115.700 0.157 0.000 2.423 41 S HA -0.081 4.389 4.470 -0.001 0.000 0.231 41 S C 2.004 176.650 174.600 0.076 0.000 1.014 41 S CA 0.751 59.032 58.200 0.136 0.000 0.965 41 S CB -0.105 63.158 63.200 0.104 0.000 0.785 41 S HN 0.349 nan 8.310 nan 0.000 0.495 42 R N 0.620 121.146 120.500 0.043 0.000 2.075 42 R HA 0.031 4.371 4.340 -0.001 0.000 0.232 42 R C 2.061 178.359 176.300 -0.003 0.000 1.126 42 R CA 1.188 57.300 56.100 0.019 0.000 0.963 42 R CB -0.401 29.903 30.300 0.005 0.000 0.858 42 R HN 0.425 nan 8.270 nan 0.000 0.435 43 I N -0.421 120.141 120.570 -0.013 0.000 2.235 43 I HA -0.126 4.043 4.170 -0.001 0.000 0.241 43 I C 0.367 176.323 176.117 -0.268 0.000 1.085 43 I CA 0.870 62.072 61.300 -0.163 0.000 1.378 43 I CB -0.028 37.839 38.000 -0.221 0.000 1.076 43 I HN -0.086 nan 8.210 nan 0.000 0.415 44 F N 1.943 121.885 119.950 -0.014 0.000 2.404 44 F HA 0.249 4.776 4.527 -0.000 0.000 0.354 44 F C 0.723 176.481 175.800 -0.070 0.000 1.122 44 F CA -0.814 57.159 58.000 -0.044 0.000 1.080 44 F CB 0.257 39.217 39.000 -0.066 0.000 1.131 44 F HN -0.013 nan 8.300 nan 0.000 0.471 45 N N 5.632 124.363 118.700 0.051 0.000 2.411 45 N HA 0.000 4.740 4.740 -0.001 0.000 0.261 45 N C -1.881 173.599 175.510 -0.050 0.000 1.248 45 N CA -1.048 51.991 53.050 -0.018 0.000 0.885 45 N CB 1.320 39.739 38.487 -0.114 0.000 1.062 45 N HN 0.223 nan 8.380 nan 0.000 0.471 46 P HA -0.119 nan 4.420 nan 0.000 0.216 46 P C 1.110 178.343 177.300 -0.111 0.000 1.153 46 P CA 1.322 64.360 63.100 -0.104 0.000 0.848 46 P CB 0.333 31.995 31.700 -0.064 0.000 0.787 47 K N -0.462 119.893 120.400 -0.076 0.000 1.991 47 K HA -0.102 4.217 4.320 -0.001 0.000 0.212 47 K C 2.112 178.653 176.600 -0.099 0.000 1.049 47 K CA 2.371 58.617 56.287 -0.068 0.000 0.932 47 K CB -1.671 30.811 32.500 -0.029 0.000 0.717 47 K HN 0.318 nan 8.250 nan 0.000 0.441 48 T N -2.928 111.538 114.554 -0.147 0.000 3.044 48 T HA 0.178 4.527 4.350 -0.001 0.000 0.250 48 T C 1.228 175.825 174.700 -0.171 0.000 1.081 48 T CA 0.782 62.772 62.100 -0.182 0.000 1.040 48 T CB 0.189 68.865 68.868 -0.321 0.000 0.962 48 T HN 0.380 nan 8.240 nan 0.000 0.506 49 G N 1.320 110.030 108.800 -0.149 0.000 2.249 49 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.273 49 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.273 49 G C -0.162 174.741 174.900 0.004 0.000 1.036 49 G CA 0.599 45.633 45.100 -0.110 0.000 0.824 49 G HN 0.750 nan 8.290 nan 0.000 0.504 50 K N -1.474 118.923 120.400 -0.004 0.000 2.495 50 K HA 0.800 5.120 4.320 -0.001 0.000 0.268 50 K C -0.693 175.930 176.600 0.038 0.000 1.008 50 K CA -0.572 55.766 56.287 0.085 0.000 0.882 50 K CB 2.220 34.673 32.500 -0.077 0.000 1.443 50 K HN 0.111 nan 8.250 nan 0.000 0.447 51 T N 0.165 114.755 114.554 0.060 0.000 2.916 51 T HA 0.450 4.800 4.350 -0.001 0.000 0.305 51 T C -1.722 173.013 174.700 0.058 0.000 1.119 51 T CA -0.574 61.522 62.100 -0.006 0.000 1.008 51 T CB 1.372 69.983 68.868 -0.429 0.000 1.129 51 T HN 0.173 nan 8.240 nan 0.000 0.480 52 V N 5.440 125.388 119.914 0.057 0.000 2.334 52 V HA 0.519 4.638 4.120 -0.001 0.000 0.281 52 V C 0.079 176.174 176.094 0.001 0.000 1.016 52 V CA -0.668 61.638 62.300 0.010 0.000 0.832 52 V CB 1.216 33.014 31.823 -0.041 0.000 0.999 52 V HN 0.877 nan 8.190 nan 0.000 0.439 53 M N 6.192 125.798 119.600 0.010 0.000 2.268 53 M HA 0.591 5.071 4.480 -0.001 0.000 0.344 53 M C -1.456 174.903 176.300 0.099 0.000 1.106 53 M CA -0.912 54.401 55.300 0.020 0.000 1.010 53 M CB 1.563 34.150 32.600 -0.022 0.000 1.649 53 M HN 0.578 nan 8.290 nan 0.000 0.443 54 L N 5.782 127.100 121.223 0.157 0.000 2.272 54 L HA 0.660 4.999 4.340 -0.001 0.000 0.284 54 L C -0.926 176.154 176.870 0.350 0.000 1.045 54 L CA 0.073 55.080 54.840 0.278 0.000 0.842 54 L CB 0.726 42.982 42.059 0.328 0.000 1.224 54 L HN 0.754 nan 8.230 nan 0.000 0.430 55 A N 5.377 128.373 122.820 0.294 0.000 2.260 55 A HA 0.632 4.951 4.320 -0.001 0.000 0.314 55 A C -0.526 177.207 177.584 0.249 0.000 1.257 55 A CA -0.484 51.635 52.037 0.136 0.000 0.871 55 A CB -0.119 18.907 19.000 0.043 0.000 1.166 55 A HN 0.746 nan 8.150 nan 0.000 0.522 56 F N 1.359 121.293 119.950 -0.027 0.000 2.623 56 F HA 0.311 4.838 4.527 -0.001 0.000 0.361 56 F C 0.324 176.118 175.800 -0.011 0.000 1.469 56 F CA -0.918 57.046 58.000 -0.061 0.000 1.126 56 F CB 0.546 39.457 39.000 -0.148 0.000 1.221 56 F HN 0.456 nan 8.300 nan 0.000 0.536 57 D N -0.980 119.270 120.400 -0.250 0.000 2.349 57 D HA -0.092 4.547 4.640 -0.001 0.000 0.214 57 D C 1.223 177.600 176.300 0.129 0.000 1.063 57 D CA 0.154 54.089 54.000 -0.108 0.000 0.847 57 D CB -0.695 40.027 40.800 -0.130 0.000 0.933 57 D HN 0.527 nan 8.370 nan 0.000 0.513 58 H N 1.040 120.209 119.070 0.166 0.000 2.489 58 H HA -0.022 4.533 4.556 -0.001 0.000 0.295 58 H C 2.153 177.406 175.328 -0.125 0.000 1.082 58 H CA 1.168 57.260 56.048 0.072 0.000 1.295 58 H CB -0.311 29.466 29.762 0.025 0.000 1.380 58 H HN 0.331 nan 8.280 nan 0.000 0.548 59 G N 1.591 110.462 108.800 0.118 0.000 2.516 59 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.221 59 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.221 59 G C 1.561 176.500 174.900 0.066 0.000 1.107 59 G CA 0.912 46.039 45.100 0.045 0.000 0.747 59 G HN 0.637 nan 8.290 nan 0.000 0.567 60 Y N 1.078 121.448 120.300 0.117 0.000 2.224 60 Y HA 0.022 4.571 4.550 -0.001 0.000 0.289 60 Y C 1.916 177.974 175.900 0.264 0.000 1.146 60 Y CA 1.228 59.433 58.100 0.175 0.000 1.182 60 Y CB -0.630 37.935 38.460 0.175 0.000 0.983 60 Y HN 0.305 nan 8.280 nan 0.000 0.524 61 F N -1.659 118.057 119.950 -0.391 0.000 2.746 61 F HA 0.462 4.988 4.527 -0.000 0.000 0.320 61 F C 1.371 177.095 175.800 -0.126 0.000 1.097 61 F CA -0.398 57.465 58.000 -0.229 0.000 1.195 61 F CB -0.061 38.726 39.000 -0.354 0.000 1.056 61 F HN -0.018 nan 8.300 nan 0.000 0.562 62 Q N 1.333 120.717 119.800 -0.694 0.000 2.280 62 Q HA 0.373 4.713 4.340 -0.001 0.000 0.228 62 Q C 1.169 177.023 176.000 -0.243 0.000 0.857 62 Q CA 0.278 55.728 55.803 -0.588 0.000 0.939 62 Q CB 1.245 29.522 28.738 -0.770 0.000 1.114 62 Q HN 0.602 nan 8.270 nan 0.000 0.514 63 G N 2.161 110.876 108.800 -0.142 0.000 2.598 63 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.244 63 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.244 63 G C -2.545 172.325 174.900 -0.049 0.000 1.302 63 G CA -0.747 44.317 45.100 -0.061 0.000 0.903 63 G HN 0.102 nan 8.290 nan 0.000 0.575 64 P HA 0.344 nan 4.420 nan 0.000 0.249 64 P C 0.460 177.749 177.300 -0.019 0.000 1.737 64 P CA 0.107 63.201 63.100 -0.010 0.000 1.128 64 P CB 0.237 31.936 31.700 -0.002 0.000 1.942 65 T N 1.819 116.355 114.554 -0.030 0.000 2.855 65 T HA 0.061 4.411 4.350 -0.001 0.000 0.322 65 T C 0.556 175.263 174.700 0.012 0.000 1.088 65 T CA 0.391 62.473 62.100 -0.029 0.000 1.104 65 T CB -0.027 68.810 68.868 -0.052 0.000 0.996 65 T HN 0.241 nan 8.240 nan 0.000 0.549 66 T N 2.643 117.208 114.554 0.019 0.000 2.871 66 T HA 0.370 4.719 4.350 -0.001 0.000 0.296 66 T C 1.523 176.288 174.700 0.108 0.000 0.998 66 T CA 0.513 62.637 62.100 0.039 0.000 1.162 66 T CB 0.154 69.033 68.868 0.018 0.000 0.947 66 T HN 0.972 nan 8.240 nan 0.000 0.536 67 G N 2.522 111.385 108.800 0.104 0.000 2.241 67 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.244 67 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.244 67 G C 0.566 175.556 174.900 0.150 0.000 0.998 67 G CA 0.123 45.336 45.100 0.188 0.000 0.621 67 G HN 0.679 nan 8.290 nan 0.000 0.519 68 L N 0.337 121.602 121.223 0.070 0.000 2.769 68 L HA 0.420 4.759 4.340 -0.001 0.000 0.240 68 L C 1.974 178.851 176.870 0.011 0.000 1.163 68 L CA 0.241 55.076 54.840 -0.008 0.000 0.962 68 L CB 0.380 42.430 42.059 -0.016 0.000 1.258 68 L HN 0.101 nan 8.230 nan 0.000 0.513 69 E N 1.006 121.216 120.200 0.016 0.000 2.049 69 E HA -0.089 4.261 4.350 -0.001 0.000 0.198 69 E C 0.581 177.185 176.600 0.006 0.000 1.007 69 E CA 1.175 57.582 56.400 0.010 0.000 0.809 69 E CB 0.105 29.810 29.700 0.007 0.000 0.749 69 E HN 0.168 nan 8.360 nan 0.000 0.450 70 R N 0.768 121.265 120.500 -0.004 0.000 2.443 70 R HA 0.195 4.535 4.340 -0.001 0.000 0.287 70 R C 0.476 176.755 176.300 -0.035 0.000 1.425 70 R CA -0.201 55.892 56.100 -0.011 0.000 1.300 70 R CB 0.675 30.966 30.300 -0.016 0.000 1.129 70 R HN 0.122 nan 8.270 nan 0.000 0.577 71 I N 1.654 122.209 120.570 -0.024 0.000 2.194 71 I HA -0.319 3.851 4.170 -0.001 0.000 0.246 71 I C 1.905 177.967 176.117 -0.091 0.000 1.093 71 I CA 1.671 62.929 61.300 -0.071 0.000 1.355 71 I CB -0.616 37.399 38.000 0.024 0.000 1.046 71 I HN 0.484 nan 8.210 nan 0.000 0.413 72 D N 0.591 120.973 120.400 -0.029 0.000 2.218 72 D HA -0.190 4.450 4.640 -0.001 0.000 0.204 72 D C 2.088 178.343 176.300 -0.073 0.000 0.976 72 D CA 1.321 55.307 54.000 -0.023 0.000 0.853 72 D CB -0.273 40.532 40.800 0.009 0.000 0.939 72 D HN 0.391 nan 8.370 nan 0.000 0.481 73 I N -0.275 120.247 120.570 -0.081 0.000 3.136 73 I HA -0.044 4.125 4.170 -0.001 0.000 0.262 73 I C 2.107 178.152 176.117 -0.119 0.000 1.132 73 I CA 0.079 61.328 61.300 -0.086 0.000 1.450 73 I CB 0.029 37.997 38.000 -0.054 0.000 1.315 73 I HN -0.174 nan 8.210 nan 0.000 0.460 74 N N 0.830 119.463 118.700 -0.111 0.000 2.084 74 N HA -0.102 4.638 4.740 -0.001 0.000 0.190 74 N C 1.600 176.998 175.510 -0.187 0.000 1.030 74 N CA 1.575 54.558 53.050 -0.111 0.000 0.849 74 N CB 0.117 38.563 38.487 -0.069 0.000 1.012 74 N HN 0.141 nan 8.380 nan 0.000 0.423 75 I N -0.242 120.151 120.570 -0.294 0.000 3.265 75 I HA 0.158 4.328 4.170 -0.001 0.000 0.282 75 I C 2.032 177.609 176.117 -0.900 0.000 1.207 75 I CA 0.372 61.380 61.300 -0.485 0.000 1.449 75 I CB -1.390 36.254 38.000 -0.594 0.000 1.121 75 I HN 0.043 nan 8.210 nan 0.000 0.442 76 A N 2.688 125.026 122.820 -0.803 0.000 1.917 76 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 76 A C 0.038 177.109 177.584 -0.856 0.000 1.182 76 A CA 1.899 53.307 52.037 -1.048 0.000 0.633 76 A CB -2.080 16.701 19.000 -0.365 0.000 0.819 76 A HN 0.290 nan 8.150 nan 0.000 0.448 77 P HA -0.101 nan 4.420 nan 0.000 0.222 77 P C 1.298 178.506 177.300 -0.153 0.000 1.147 77 P CA 0.788 63.757 63.100 -0.219 0.000 0.790 77 P CB -0.182 31.443 31.700 -0.125 0.000 0.780 78 L N -2.667 118.380 121.223 -0.292 0.000 2.313 78 L HA -0.046 4.293 4.340 -0.001 0.000 0.214 78 L C 2.313 179.239 176.870 0.092 0.000 1.119 78 L CA 0.737 55.550 54.840 -0.046 0.000 0.809 78 L CB -0.841 41.161 42.059 -0.094 0.000 0.933 78 L HN -0.114 nan 8.230 nan 0.000 0.449 79 F N 1.473 121.426 119.950 0.004 0.000 2.065 79 F HA -0.255 4.272 4.527 -0.001 0.000 0.298 79 F C 2.537 178.305 175.800 -0.053 0.000 1.112 79 F CA 1.374 59.367 58.000 -0.011 0.000 1.212 79 F CB -1.187 37.799 39.000 -0.024 0.000 0.975 79 F HN 0.263 nan 8.300 nan 0.000 0.476 80 E N -0.757 119.451 120.200 0.014 0.000 2.331 80 E HA -0.210 4.139 4.350 -0.001 0.000 0.199 80 E C 1.009 177.433 176.600 -0.292 0.000 1.008 80 E CA 1.616 57.897 56.400 -0.198 0.000 0.843 80 E CB -0.711 28.773 29.700 -0.361 0.000 0.761 80 E HN 0.572 nan 8.360 nan 0.000 0.507 81 H N 0.221 119.331 119.070 0.067 0.000 2.517 81 H HA 0.492 5.048 4.556 -0.001 0.000 0.282 81 H C 0.169 175.517 175.328 0.032 0.000 1.023 81 H CA 0.244 56.314 56.048 0.037 0.000 1.169 81 H CB 0.347 30.124 29.762 0.026 0.000 1.454 81 H HN 0.153 nan 8.280 nan 0.000 0.556 82 A N 0.734 123.629 122.820 0.125 0.000 2.340 82 A HA 0.254 4.574 4.320 -0.001 0.000 0.331 82 A C 0.478 178.087 177.584 0.043 0.000 1.140 82 A CA -0.669 51.426 52.037 0.097 0.000 0.801 82 A CB 1.402 20.494 19.000 0.153 0.000 1.234 82 A HN 0.008 nan 8.150 nan 0.000 0.469 83 D N -0.045 120.364 120.400 0.014 0.000 2.123 83 D HA 0.036 4.676 4.640 -0.001 0.000 0.200 83 D C 0.367 176.657 176.300 -0.017 0.000 0.976 83 D CA 1.773 55.774 54.000 0.001 0.000 0.831 83 D CB 0.338 41.141 40.800 0.005 0.000 0.974 83 D HN 0.294 nan 8.370 nan 0.000 0.469 84 V N 0.621 120.521 119.914 -0.024 0.000 2.888 84 V HA 0.355 4.475 4.120 -0.001 0.000 0.309 84 V C -1.461 174.633 176.094 -0.001 0.000 1.114 84 V CA -0.816 61.459 62.300 -0.043 0.000 0.940 84 V CB 2.135 33.893 31.823 -0.108 0.000 1.021 84 V HN -0.101 nan 8.190 nan 0.000 0.426 85 L N 5.955 127.170 121.223 -0.014 0.000 2.343 85 L HA 0.675 5.014 4.340 -0.001 0.000 0.275 85 L C -0.269 176.536 176.870 -0.107 0.000 1.056 85 L CA -0.488 54.369 54.840 0.028 0.000 0.804 85 L CB 1.715 43.779 42.059 0.008 0.000 1.203 85 L HN 0.725 nan 8.230 nan 0.000 0.440 86 M N 4.404 123.875 119.600 -0.215 0.000 2.151 86 M HA 0.565 5.045 4.480 -0.001 0.000 0.290 86 M C -0.981 174.878 176.300 -0.736 0.000 0.965 86 M CA -0.256 54.832 55.300 -0.354 0.000 0.930 86 M CB 1.234 33.704 32.600 -0.217 0.000 1.560 86 M HN 0.913 nan 8.290 nan 0.000 0.438 87 C N 0.200 119.120 119.300 -0.633 0.000 3.316 87 C HA 0.900 5.360 4.460 -0.001 0.000 0.360 87 C C 0.368 175.171 174.990 -0.311 0.000 1.560 87 C CA -0.280 58.334 59.018 -0.672 0.000 1.229 87 C CB 1.382 28.544 27.740 -0.964 0.000 1.823 87 C HN 0.913 nan 8.230 nan 0.000 0.440 88 T N -1.014 113.427 114.554 -0.189 0.000 2.849 88 T HA 0.388 4.738 4.350 -0.001 0.000 0.284 88 T C 1.118 175.770 174.700 -0.079 0.000 1.004 88 T CA -0.018 62.020 62.100 -0.104 0.000 1.021 88 T CB 0.723 69.576 68.868 -0.024 0.000 1.013 88 T HN 1.101 nan 8.240 nan 0.000 0.527 89 R N 0.498 120.960 120.500 -0.064 0.000 2.148 89 R HA 0.079 4.418 4.340 -0.001 0.000 0.223 89 R C 2.249 178.538 176.300 -0.018 0.000 1.088 89 R CA 1.210 57.282 56.100 -0.047 0.000 0.985 89 R CB -1.128 29.145 30.300 -0.044 0.000 0.880 89 R HN 0.704 nan 8.270 nan 0.000 0.451 90 G N 1.936 110.733 108.800 -0.004 0.000 2.404 90 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.215 90 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.215 90 G C 1.481 176.401 174.900 0.033 0.000 1.174 90 G CA 0.565 45.675 45.100 0.017 0.000 0.780 90 G HN 0.144 nan 8.290 nan 0.000 0.537 91 I N 0.508 121.105 120.570 0.045 0.000 2.252 91 I HA -0.058 4.111 4.170 -0.001 0.000 0.245 91 I C 2.674 178.844 176.117 0.088 0.000 1.102 91 I CA 0.763 62.117 61.300 0.089 0.000 1.385 91 I CB -0.811 37.272 38.000 0.138 0.000 1.064 91 I HN 0.159 nan 8.210 nan 0.000 0.414 92 L N 1.001 122.248 121.223 0.040 0.000 2.012 92 L HA -0.190 4.150 4.340 -0.001 0.000 0.210 92 L C 2.730 179.612 176.870 0.019 0.000 1.073 92 L CA 1.817 56.669 54.840 0.018 0.000 0.748 92 L CB -0.523 41.514 42.059 -0.036 0.000 0.891 92 L HN 0.078 nan 8.230 nan 0.000 0.431 93 R N -0.735 119.773 120.500 0.014 0.000 2.075 93 R HA -0.102 4.238 4.340 -0.001 0.000 0.232 93 R C 2.364 178.680 176.300 0.027 0.000 1.126 93 R CA 1.561 57.669 56.100 0.013 0.000 0.963 93 R CB -0.405 29.900 30.300 0.007 0.000 0.858 93 R HN 0.645 nan 8.270 nan 0.000 0.435 94 S N 0.047 115.770 115.700 0.038 0.000 2.377 94 S HA -0.066 4.403 4.470 -0.001 0.000 0.223 94 S C 1.845 176.479 174.600 0.057 0.000 1.030 94 S CA 1.133 59.359 58.200 0.043 0.000 0.970 94 S CB -0.006 63.221 63.200 0.045 0.000 0.830 94 S HN 0.264 nan 8.310 nan 0.000 0.473 95 V N -1.825 118.138 119.914 0.081 0.000 3.382 95 V HA 0.518 4.637 4.120 -0.001 0.000 0.296 95 V C -0.233 175.952 176.094 0.153 0.000 1.529 95 V CA -0.651 61.711 62.300 0.103 0.000 1.048 95 V CB 0.191 32.077 31.823 0.105 0.000 0.878 95 V HN 0.243 nan 8.190 nan 0.000 0.442 96 V N 2.697 122.685 119.914 0.124 0.000 2.370 96 V HA 0.501 4.620 4.120 -0.001 0.000 0.279 96 V C -2.446 173.676 176.094 0.046 0.000 1.029 96 V CA -1.775 60.579 62.300 0.090 0.000 0.870 96 V CB 1.171 32.970 31.823 -0.040 0.000 0.984 96 V HN 0.261 nan 8.190 nan 0.000 0.451 97 P HA 0.230 nan 4.420 nan 0.000 0.271 97 P C -2.097 175.208 177.300 0.009 0.000 1.220 97 P CA -1.372 61.760 63.100 0.054 0.000 0.768 97 P CB 0.516 32.270 31.700 0.089 0.000 0.848 98 P HA -0.201 nan 4.420 nan 0.000 0.216 98 P C 1.064 178.360 177.300 -0.007 0.000 1.150 98 P CA 1.559 64.653 63.100 -0.011 0.000 0.843 98 P CB -0.248 31.450 31.700 -0.003 0.000 0.787 99 A N -1.091 121.735 122.820 0.009 0.000 2.216 99 A HA -0.087 4.233 4.320 -0.001 0.000 0.214 99 A C 1.869 179.463 177.584 0.017 0.000 1.160 99 A CA 1.450 53.495 52.037 0.013 0.000 0.725 99 A CB -1.623 17.389 19.000 0.020 0.000 0.784 99 A HN 0.186 nan 8.150 nan 0.000 0.472 100 T N 0.129 114.693 114.554 0.016 0.000 2.897 100 T HA -0.160 4.189 4.350 -0.001 0.000 0.271 100 T C 1.070 175.771 174.700 0.001 0.000 1.084 100 T CA 1.079 63.196 62.100 0.028 0.000 1.123 100 T CB -0.494 68.351 68.868 -0.039 0.000 0.865 100 T HN 0.674 nan 8.240 nan 0.000 0.496 101 N N 0.672 119.363 118.700 -0.014 0.000 2.721 101 N HA -0.176 4.563 4.740 -0.001 0.000 0.249 101 N C -0.280 175.220 175.510 -0.017 0.000 1.072 101 N CA 0.466 53.509 53.050 -0.012 0.000 0.710 101 N CB -0.741 37.747 38.487 0.001 0.000 0.993 101 N HN 0.425 nan 8.380 nan 0.000 0.547 102 R N -0.125 120.352 120.500 -0.039 0.000 2.740 102 R HA 0.605 4.945 4.340 -0.001 0.000 0.282 102 R C -2.437 173.832 176.300 -0.052 0.000 0.969 102 R CA -1.926 54.151 56.100 -0.038 0.000 0.918 102 R CB 1.116 31.393 30.300 -0.038 0.000 1.175 102 R HN -0.051 nan 8.270 nan 0.000 0.464 103 P HA 0.017 nan 4.420 nan 0.000 0.268 103 P C -1.141 176.118 177.300 -0.068 0.000 1.205 103 P CA -0.348 62.724 63.100 -0.047 0.000 0.771 103 P CB 0.764 32.438 31.700 -0.042 0.000 0.858 104 V N 1.471 121.340 119.914 -0.075 0.000 2.715 104 V HA 0.577 4.697 4.120 -0.001 0.000 0.310 104 V C -0.731 175.305 176.094 -0.097 0.000 1.054 104 V CA -0.872 61.370 62.300 -0.098 0.000 0.928 104 V CB 2.337 34.091 31.823 -0.116 0.000 1.007 104 V HN 0.173 nan 8.190 nan 0.000 0.437 105 V N 6.318 126.161 119.914 -0.118 0.000 2.311 105 V HA 0.383 4.503 4.120 -0.001 0.000 0.275 105 V C 0.219 176.228 176.094 -0.142 0.000 1.022 105 V CA -0.418 61.813 62.300 -0.114 0.000 0.830 105 V CB 1.137 32.894 31.823 -0.111 0.000 1.012 105 V HN 0.845 nan 8.190 nan 0.000 0.452 106 L N 5.103 126.251 121.223 -0.125 0.000 2.410 106 L HA 0.343 4.682 4.340 -0.001 0.000 0.273 106 L C 0.833 177.609 176.870 -0.156 0.000 1.144 106 L CA -0.295 54.461 54.840 -0.140 0.000 0.863 106 L CB 0.651 42.644 42.059 -0.110 0.000 1.140 106 L HN 0.654 nan 8.230 nan 0.000 0.463 107 R N 4.023 124.407 120.500 -0.192 0.000 2.370 107 R HA 0.247 4.586 4.340 -0.001 0.000 0.309 107 R C 0.056 176.217 176.300 -0.231 0.000 1.059 107 R CA 0.506 56.466 56.100 -0.233 0.000 0.981 107 R CB 0.854 30.988 30.300 -0.277 0.000 0.972 107 R HN 0.642 nan 8.270 nan 0.000 0.437 108 A N 3.368 126.056 122.820 -0.220 0.000 2.589 108 A HA 0.260 4.579 4.320 -0.001 0.000 0.283 108 A C -0.340 177.134 177.584 -0.184 0.000 1.187 108 A CA 0.064 51.997 52.037 -0.174 0.000 0.957 108 A CB -0.084 18.843 19.000 -0.122 0.000 1.175 108 A HN 0.803 nan 8.150 nan 0.000 0.532 109 S N -1.554 113.979 115.700 -0.278 0.000 2.648 109 S HA 0.941 5.411 4.470 -0.001 0.000 0.305 109 S C 0.107 174.512 174.600 -0.326 0.000 1.094 109 S CA -0.138 57.922 58.200 -0.233 0.000 0.983 109 S CB 1.993 65.085 63.200 -0.181 0.000 1.101 109 S HN 1.473 nan 8.310 nan 0.000 0.514 110 G N -0.696 108.041 108.800 -0.105 0.000 2.356 110 G HA2 0.627 4.587 3.960 -0.001 0.000 0.281 110 G HA3 0.627 4.587 3.960 -0.001 0.000 0.281 110 G C -0.012 174.954 174.900 0.111 0.000 1.246 110 G CA 0.187 45.328 45.100 0.069 0.000 0.889 110 G HN 2.089 nan 8.290 nan 0.000 0.486 111 A N -1.110 121.793 122.820 0.139 0.000 3.168 111 A HA -0.081 4.238 4.320 -0.001 0.000 0.249 111 A C 0.404 178.029 177.584 0.068 0.000 1.280 111 A CA 1.795 53.877 52.037 0.075 0.000 1.128 111 A CB -2.525 16.485 19.000 0.017 0.000 1.160 111 A HN 2.460 nan 8.150 nan 0.000 0.900 112 N N 0.206 118.988 118.700 0.136 0.000 2.432 112 N HA 0.797 5.537 4.740 -0.001 0.000 0.292 112 N C -0.349 175.265 175.510 0.173 0.000 1.193 112 N CA 0.053 53.166 53.050 0.104 0.000 0.878 112 N CB 1.435 39.956 38.487 0.056 0.000 1.252 112 N HN 0.659 nan 8.380 nan 0.000 0.520 113 S N -0.908 114.877 115.700 0.142 0.000 2.667 113 S HA 0.429 4.898 4.470 -0.001 0.000 0.292 113 S C 1.195 175.896 174.600 0.168 0.000 1.126 113 S CA -0.998 57.289 58.200 0.145 0.000 0.881 113 S CB 0.937 64.183 63.200 0.076 0.000 1.132 113 S HN 0.682 nan 8.310 nan 0.000 0.492 114 I N -1.393 119.249 120.570 0.120 0.000 3.444 114 I HA 0.169 4.338 4.170 -0.001 0.000 0.287 114 I C 0.617 176.774 176.117 0.067 0.000 1.302 114 I CA 0.794 62.159 61.300 0.108 0.000 1.368 114 I CB -0.539 37.474 38.000 0.022 0.000 1.048 114 I HN 0.460 nan 8.210 nan 0.000 0.487 115 L N 1.190 122.446 121.223 0.056 0.000 2.592 115 L HA 0.438 4.778 4.340 -0.001 0.000 0.227 115 L C 1.052 177.948 176.870 0.042 0.000 1.127 115 L CA 0.093 54.957 54.840 0.040 0.000 0.884 115 L CB -0.147 41.930 42.059 0.030 0.000 1.065 115 L HN 0.447 nan 8.230 nan 0.000 0.457 116 A N -0.341 122.510 122.820 0.052 0.000 2.525 116 A HA 0.467 4.786 4.320 -0.001 0.000 0.291 116 A C -0.907 176.706 177.584 0.049 0.000 1.268 116 A CA -0.510 51.554 52.037 0.046 0.000 0.712 116 A CB 0.847 19.869 19.000 0.038 0.000 1.320 116 A HN 0.034 nan 8.150 nan 0.000 0.456 117 E N -0.271 119.961 120.200 0.053 0.000 2.480 117 E HA 0.106 4.456 4.350 -0.001 0.000 0.258 117 E C 0.596 177.194 176.600 -0.004 0.000 0.984 117 E CA 0.082 56.515 56.400 0.055 0.000 0.930 117 E CB 0.437 30.231 29.700 0.155 0.000 0.936 117 E HN 0.667 nan 8.360 nan 0.000 0.466 118 L N 3.993 125.190 121.223 -0.042 0.000 2.093 118 L HA -0.113 4.227 4.340 -0.001 0.000 0.208 118 L C 1.861 178.497 176.870 -0.391 0.000 1.085 118 L CA 2.317 57.087 54.840 -0.118 0.000 0.755 118 L CB -0.540 41.486 42.059 -0.055 0.000 0.904 118 L HN 0.702 nan 8.230 nan 0.000 0.435 119 S N -1.307 114.071 115.700 -0.537 0.000 2.603 119 S HA -0.009 4.461 4.470 -0.001 0.000 0.220 119 S C 1.118 175.486 174.600 -0.388 0.000 0.967 119 S CA 0.070 57.627 58.200 -1.072 0.000 0.920 119 S CB -0.958 61.833 63.200 -0.683 0.000 0.773 119 S HN 0.505 nan 8.310 nan 0.000 0.529 120 N N 2.955 121.486 118.700 -0.282 0.000 3.050 120 N HA 0.176 4.916 4.740 -0.001 0.000 0.289 120 N C -0.734 174.629 175.510 -0.245 0.000 1.209 120 N CA 0.098 52.846 53.050 -0.503 0.000 1.154 120 N CB -0.230 37.887 38.487 -0.617 0.000 1.444 120 N HN 0.555 nan 8.380 nan 0.000 0.529 121 E N 0.137 120.276 120.200 -0.100 0.000 2.221 121 E HA 0.736 5.085 4.350 -0.001 0.000 0.268 121 E C -0.929 175.660 176.600 -0.018 0.000 0.933 121 E CA -1.051 55.355 56.400 0.011 0.000 0.809 121 E CB 1.707 31.497 29.700 0.149 0.000 1.190 121 E HN 0.447 nan 8.360 nan 0.000 0.406 122 A N 1.286 124.096 122.820 -0.016 0.000 2.485 122 A HA 0.518 4.837 4.320 -0.001 0.000 0.292 122 A C -0.737 176.827 177.584 -0.034 0.000 1.147 122 A CA -0.671 51.351 52.037 -0.026 0.000 0.750 122 A CB 1.110 20.092 19.000 -0.030 0.000 1.331 122 A HN 0.365 nan 8.150 nan 0.000 0.419 123 V N 0.772 120.663 119.914 -0.037 0.000 2.599 123 V HA 0.303 4.422 4.120 -0.001 0.000 0.300 123 V C 1.241 177.304 176.094 -0.051 0.000 1.034 123 V CA 1.190 63.459 62.300 -0.051 0.000 1.115 123 V CB 0.984 32.780 31.823 -0.045 0.000 0.934 123 V HN 1.215 nan 8.190 nan 0.000 0.485 124 A N 5.692 128.470 122.820 -0.071 0.000 2.431 124 A HA 0.626 4.945 4.320 -0.001 0.000 0.239 124 A C -0.074 177.476 177.584 -0.057 0.000 1.230 124 A CA 0.113 52.112 52.037 -0.063 0.000 0.928 124 A CB -0.021 18.923 19.000 -0.093 0.000 1.006 124 A HN 0.947 nan 8.150 nan 0.000 0.520 125 L N -3.742 117.447 121.223 -0.057 0.000 2.794 125 L HA 0.638 4.978 4.340 -0.001 0.000 0.261 125 L C -0.453 176.392 176.870 -0.041 0.000 0.989 125 L CA -1.040 53.772 54.840 -0.046 0.000 0.900 125 L CB 0.598 42.626 42.059 -0.052 0.000 1.473 125 L HN 0.102 nan 8.230 nan 0.000 0.414 126 S N 0.536 116.217 115.700 -0.032 0.000 2.584 126 S HA 0.439 4.909 4.470 -0.001 0.000 0.273 126 S C 1.040 175.622 174.600 -0.030 0.000 1.311 126 S CA -0.084 58.099 58.200 -0.028 0.000 1.034 126 S CB 0.950 64.137 63.200 -0.021 0.000 0.939 126 S HN 0.915 nan 8.310 nan 0.000 0.513 127 M N 1.496 121.079 119.600 -0.029 0.000 2.202 127 M HA -0.102 4.377 4.480 -0.001 0.000 0.262 127 M C 1.469 177.755 176.300 -0.023 0.000 1.063 127 M CA 1.979 57.263 55.300 -0.028 0.000 1.097 127 M CB -1.149 31.437 32.600 -0.024 0.000 1.382 127 M HN 0.965 nan 8.290 nan 0.000 0.413 128 D N -0.346 120.042 120.400 -0.020 0.000 2.126 128 D HA -0.255 4.385 4.640 -0.001 0.000 0.190 128 D C 1.651 177.940 176.300 -0.017 0.000 1.001 128 D CA 2.079 56.069 54.000 -0.016 0.000 0.841 128 D CB -0.305 40.486 40.800 -0.014 0.000 0.949 128 D HN 0.507 nan 8.370 nan 0.000 0.446 129 D N -1.097 119.290 120.400 -0.021 0.000 2.183 129 D HA 0.051 4.690 4.640 -0.001 0.000 0.203 129 D C 1.976 178.260 176.300 -0.026 0.000 0.969 129 D CA 1.243 55.230 54.000 -0.022 0.000 0.842 129 D CB -0.384 40.402 40.800 -0.024 0.000 0.957 129 D HN 0.285 nan 8.370 nan 0.000 0.484 130 A N -0.009 122.792 122.820 -0.031 0.000 1.883 130 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 130 A C 2.490 180.057 177.584 -0.028 0.000 1.186 130 A CA 1.601 53.616 52.037 -0.036 0.000 0.624 130 A CB -0.874 18.102 19.000 -0.040 0.000 0.822 130 A HN 0.194 nan 8.150 nan 0.000 0.444 131 V N -0.121 119.780 119.914 -0.021 0.000 2.427 131 V HA -0.225 3.894 4.120 -0.001 0.000 0.248 131 V C 2.630 178.717 176.094 -0.013 0.000 1.051 131 V CA 2.195 64.486 62.300 -0.014 0.000 1.048 131 V CB -0.758 31.058 31.823 -0.011 0.000 0.666 131 V HN 0.678 nan 8.190 nan 0.000 0.456 132 R N -0.242 120.249 120.500 -0.015 0.000 2.152 132 R HA -0.070 4.270 4.340 -0.001 0.000 0.232 132 R C 1.813 178.104 176.300 -0.014 0.000 1.117 132 R CA 1.287 57.380 56.100 -0.013 0.000 0.981 132 R CB -0.112 30.180 30.300 -0.013 0.000 0.870 132 R HN 0.452 nan 8.270 nan 0.000 0.451 133 L N 0.685 121.896 121.223 -0.020 0.000 2.611 133 L HA 0.094 4.433 4.340 -0.001 0.000 0.229 133 L C 0.145 177.000 176.870 -0.025 0.000 1.137 133 L CA -0.179 54.646 54.840 -0.024 0.000 0.901 133 L CB -0.094 41.945 42.059 -0.033 0.000 1.098 133 L HN 0.287 nan 8.230 nan 0.000 0.456 134 N N 0.394 119.083 118.700 -0.018 0.000 2.740 134 N HA -0.178 4.561 4.740 -0.001 0.000 0.248 134 N C -0.211 175.286 175.510 -0.021 0.000 1.062 134 N CA 0.576 53.618 53.050 -0.013 0.000 0.704 134 N CB -0.948 37.532 38.487 -0.010 0.000 0.968 134 N HN 0.201 nan 8.380 nan 0.000 0.547 135 S N -0.640 115.043 115.700 -0.028 0.000 2.585 135 S HA 0.136 4.606 4.470 -0.001 0.000 0.273 135 S C 1.501 176.084 174.600 -0.028 0.000 1.339 135 S CA -0.212 57.965 58.200 -0.038 0.000 1.028 135 S CB 1.250 64.422 63.200 -0.046 0.000 0.906 135 S HN 0.474 nan 8.310 nan 0.000 0.528 136 C N 1.429 120.709 119.300 -0.034 0.000 2.533 136 C HA 0.578 5.038 4.460 -0.001 0.000 0.272 136 C C 1.233 176.211 174.990 -0.020 0.000 1.371 136 C CA 0.361 59.365 59.018 -0.023 0.000 1.758 136 C CB -1.458 26.265 27.740 -0.028 0.000 1.972 136 C HN 0.922 nan 8.230 nan 0.000 0.522 137 A N -0.442 122.356 122.820 -0.036 0.000 2.566 137 A HA 0.621 4.941 4.320 -0.001 0.000 0.290 137 A C -1.299 176.253 177.584 -0.054 0.000 1.071 137 A CA -0.134 51.883 52.037 -0.033 0.000 0.658 137 A CB 0.458 19.445 19.000 -0.021 0.000 1.285 137 A HN 0.600 nan 8.150 nan 0.000 0.427 138 V N -2.131 117.750 119.914 -0.055 0.000 2.680 138 V HA 0.991 5.111 4.120 -0.001 0.000 0.309 138 V C 0.063 176.110 176.094 -0.079 0.000 1.052 138 V CA -0.239 62.017 62.300 -0.073 0.000 0.908 138 V CB 1.066 32.849 31.823 -0.067 0.000 1.001 138 V HN 2.310 nan 8.190 nan 0.000 0.431 139 A N 2.672 125.429 122.820 -0.105 0.000 2.401 139 A HA 1.079 5.398 4.320 -0.001 0.000 0.310 139 A C -0.163 177.338 177.584 -0.138 0.000 1.075 139 A CA -0.204 51.766 52.037 -0.112 0.000 0.746 139 A CB 1.773 20.702 19.000 -0.118 0.000 1.277 139 A HN 2.421 nan 8.150 nan 0.000 0.425 140 A N 1.077 123.822 122.820 -0.126 0.000 2.587 140 A HA 0.716 5.035 4.320 -0.001 0.000 0.293 140 A C -1.236 176.266 177.584 -0.135 0.000 1.087 140 A CA -0.602 51.353 52.037 -0.137 0.000 0.692 140 A CB 1.257 20.194 19.000 -0.105 0.000 1.291 140 A HN 0.715 nan 8.150 nan 0.000 0.407 141 Q N 0.449 120.157 119.800 -0.153 0.000 2.243 141 Q HA 0.472 4.812 4.340 -0.001 0.000 0.252 141 Q C -0.742 175.088 176.000 -0.284 0.000 0.909 141 Q CA -0.402 55.244 55.803 -0.262 0.000 0.922 141 Q CB 2.105 30.620 28.738 -0.373 0.000 1.215 141 Q HN 0.687 nan 8.270 nan 0.000 0.427 142 V N 3.516 123.247 119.914 -0.305 0.000 2.581 142 V HA 0.399 4.519 4.120 -0.001 0.000 0.303 142 V C -1.575 174.356 176.094 -0.271 0.000 1.041 142 V CA -0.459 61.733 62.300 -0.180 0.000 0.907 142 V CB 1.104 32.883 31.823 -0.074 0.000 0.994 142 V HN 0.721 nan 8.190 nan 0.000 0.442 143 Y N 6.528 126.888 120.300 0.099 0.000 2.562 143 Y HA 0.482 5.032 4.550 -0.001 0.000 0.363 143 Y C 0.399 176.385 175.900 0.144 0.000 0.991 143 Y CA -1.029 57.154 58.100 0.137 0.000 1.121 143 Y CB 0.454 38.990 38.460 0.128 0.000 1.159 143 Y HN 0.392 nan 8.280 nan 0.000 0.651 144 I N 0.974 121.692 120.570 0.246 0.000 2.815 144 I HA 0.031 4.200 4.170 -0.001 0.000 0.291 144 I C 1.504 177.791 176.117 0.284 0.000 1.209 144 I CA 1.152 62.578 61.300 0.211 0.000 1.431 144 I CB -0.003 38.063 38.000 0.109 0.000 1.351 144 I HN 0.830 nan 8.210 nan 0.000 0.585 145 G N 4.417 113.336 108.800 0.198 0.000 2.267 145 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.257 145 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.257 145 G C 0.565 175.525 174.900 0.100 0.000 0.998 145 G CA 0.462 45.651 45.100 0.148 0.000 0.620 145 G HN 0.610 nan 8.290 nan 0.000 0.529 146 S N -0.465 115.318 115.700 0.139 0.000 2.661 146 S HA 0.461 4.930 4.470 -0.001 0.000 0.265 146 S C 1.273 175.878 174.600 0.008 0.000 1.225 146 S CA 0.384 58.628 58.200 0.074 0.000 0.986 146 S CB 1.675 64.929 63.200 0.090 0.000 1.008 146 S HN 0.488 nan 8.310 nan 0.000 0.565 147 E N -0.352 119.800 120.200 -0.079 0.000 2.106 147 E HA -0.164 4.185 4.350 -0.001 0.000 0.192 147 E C -0.149 176.236 176.600 -0.358 0.000 0.984 147 E CA 1.348 57.597 56.400 -0.250 0.000 0.806 147 E CB -0.059 29.418 29.700 -0.373 0.000 0.750 147 E HN 0.698 nan 8.360 nan 0.000 0.458 148 Y N 0.680 120.982 120.300 0.002 0.000 2.801 148 Y HA 0.177 4.726 4.550 -0.001 0.000 0.318 148 Y C 1.348 177.314 175.900 0.108 0.000 1.073 148 Y CA -0.243 57.881 58.100 0.040 0.000 1.360 148 Y CB 0.234 38.689 38.460 -0.009 0.000 1.220 148 Y HN 0.150 nan 8.280 nan 0.000 0.536 149 E N -0.207 120.117 120.200 0.207 0.000 2.153 149 E HA -0.287 4.062 4.350 -0.001 0.000 0.194 149 E C 1.514 178.242 176.600 0.212 0.000 0.988 149 E CA 1.394 57.929 56.400 0.226 0.000 0.811 149 E CB 0.080 29.884 29.700 0.174 0.000 0.746 149 E HN 0.695 nan 8.360 nan 0.000 0.466 150 H N 0.483 119.619 119.070 0.110 0.000 2.293 150 H HA -0.123 4.433 4.556 -0.001 0.000 0.300 150 H C 2.162 177.551 175.328 0.102 0.000 1.082 150 H CA 2.337 58.437 56.048 0.087 0.000 1.308 150 H CB -0.151 29.650 29.762 0.066 0.000 1.375 150 H HN 0.078 nan 8.280 nan 0.000 0.495 151 Q N 0.481 120.363 119.800 0.136 0.000 2.135 151 Q HA -0.146 4.194 4.340 -0.001 0.000 0.204 151 Q C 2.557 178.580 176.000 0.037 0.000 0.981 151 Q CA 2.096 57.934 55.803 0.058 0.000 0.856 151 Q CB -0.585 28.244 28.738 0.152 0.000 0.902 151 Q HN 0.627 nan 8.270 nan 0.000 0.425 152 S N -0.874 114.899 115.700 0.123 0.000 2.382 152 S HA -0.138 4.332 4.470 -0.001 0.000 0.228 152 S C 1.989 176.605 174.600 0.027 0.000 1.027 152 S CA 1.328 59.604 58.200 0.126 0.000 0.991 152 S CB -0.559 62.799 63.200 0.262 0.000 0.823 152 S HN 0.440 nan 8.310 nan 0.000 0.469 153 I N 1.612 122.179 120.570 -0.005 0.000 2.286 153 I HA -0.077 4.092 4.170 -0.001 0.000 0.245 153 I C 2.719 178.787 176.117 -0.082 0.000 1.104 153 I CA 1.045 62.320 61.300 -0.043 0.000 1.397 153 I CB -0.270 37.707 38.000 -0.039 0.000 1.072 153 I HN 0.206 nan 8.210 nan 0.000 0.417 154 K N 0.757 121.069 120.400 -0.145 0.000 2.113 154 K HA -0.218 4.101 4.320 -0.001 0.000 0.208 154 K C 1.886 178.441 176.600 -0.076 0.000 1.047 154 K CA 1.622 57.825 56.287 -0.139 0.000 0.928 154 K CB -0.282 32.105 32.500 -0.187 0.000 0.716 154 K HN 0.303 nan 8.250 nan 0.000 0.446 155 N N 0.917 119.584 118.700 -0.056 0.000 2.084 155 N HA -0.133 4.607 4.740 -0.001 0.000 0.190 155 N C 1.727 177.208 175.510 -0.047 0.000 1.030 155 N CA 0.985 54.010 53.050 -0.042 0.000 0.849 155 N CB -0.217 38.253 38.487 -0.027 0.000 1.012 155 N HN 0.081 nan 8.380 nan 0.000 0.423 156 I N 1.385 121.927 120.570 -0.048 0.000 2.179 156 I HA -0.187 3.982 4.170 -0.001 0.000 0.242 156 I C 2.253 178.344 176.117 -0.044 0.000 1.088 156 I CA 0.750 62.022 61.300 -0.048 0.000 1.357 156 I CB -0.985 36.987 38.000 -0.047 0.000 1.051 156 I HN 0.093 nan 8.210 nan 0.000 0.409 157 I N 0.543 121.086 120.570 -0.046 0.000 2.118 157 I HA -0.401 3.768 4.170 -0.001 0.000 0.241 157 I C 2.762 178.857 176.117 -0.036 0.000 1.070 157 I CA 1.864 63.140 61.300 -0.040 0.000 1.327 157 I CB -0.353 37.620 38.000 -0.045 0.000 1.034 157 I HN 0.372 nan 8.210 nan 0.000 0.405 158 Q N 1.031 120.808 119.800 -0.038 0.000 2.170 158 Q HA -0.205 4.135 4.340 -0.001 0.000 0.203 158 Q C 2.247 178.228 176.000 -0.032 0.000 0.976 158 Q CA 1.544 57.327 55.803 -0.033 0.000 0.858 158 Q CB -0.118 28.600 28.738 -0.033 0.000 0.907 158 Q HN 0.537 nan 8.270 nan 0.000 0.433 159 L N -0.044 121.156 121.223 -0.038 0.000 2.156 159 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 159 L C 2.320 179.170 176.870 -0.033 0.000 1.095 159 L CA 0.472 55.289 54.840 -0.038 0.000 0.770 159 L CB -0.122 41.909 42.059 -0.047 0.000 0.914 159 L HN 0.167 nan 8.230 nan 0.000 0.439 160 V N -0.617 119.277 119.914 -0.032 0.000 2.453 160 V HA -0.243 3.876 4.120 -0.001 0.000 0.247 160 V C 2.040 178.120 176.094 -0.024 0.000 1.048 160 V CA 1.590 63.874 62.300 -0.028 0.000 1.049 160 V CB -0.444 31.362 31.823 -0.028 0.000 0.672 160 V HN 0.383 nan 8.190 nan 0.000 0.457 161 D N 0.652 121.038 120.400 -0.023 0.000 2.123 161 D HA -0.141 4.498 4.640 -0.001 0.000 0.196 161 D C 2.200 178.490 176.300 -0.018 0.000 0.992 161 D CA 1.774 55.763 54.000 -0.019 0.000 0.833 161 D CB -0.223 40.566 40.800 -0.018 0.000 0.954 161 D HN 0.443 nan 8.370 nan 0.000 0.455 162 A N 0.346 123.154 122.820 -0.020 0.000 1.897 162 A HA 0.078 4.398 4.320 -0.001 0.000 0.215 162 A C 2.345 179.918 177.584 -0.018 0.000 1.181 162 A CA 1.785 53.810 52.037 -0.019 0.000 0.620 162 A CB -0.859 18.128 19.000 -0.022 0.000 0.821 162 A HN 0.294 nan 8.150 nan 0.000 0.443 163 G N -0.970 107.818 108.800 -0.021 0.000 2.422 163 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.218 163 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.218 163 G C 1.429 176.320 174.900 -0.015 0.000 1.140 163 G CA 1.118 46.207 45.100 -0.019 0.000 0.775 163 G HN 0.312 nan 8.290 nan 0.000 0.545 164 M N 0.577 120.168 119.600 -0.016 0.000 2.296 164 M HA 0.060 4.540 4.480 -0.001 0.000 0.265 164 M C 2.238 178.532 176.300 -0.010 0.000 1.064 164 M CA 0.882 56.174 55.300 -0.014 0.000 1.109 164 M CB -0.687 31.904 32.600 -0.015 0.000 1.396 164 M HN 0.215 nan 8.290 nan 0.000 0.430 165 K N -0.952 119.442 120.400 -0.010 0.000 2.283 165 K HA -0.029 4.290 4.320 -0.001 0.000 0.202 165 K C 1.651 178.248 176.600 -0.005 0.000 1.048 165 K CA 0.765 57.047 56.287 -0.008 0.000 0.948 165 K CB 0.299 32.793 32.500 -0.009 0.000 0.742 165 K HN 0.149 nan 8.250 nan 0.000 0.458 166 V N -0.812 119.099 119.914 -0.005 0.000 3.382 166 V HA 0.165 4.284 4.120 -0.001 0.000 0.296 166 V C 0.425 176.522 176.094 0.005 0.000 1.529 166 V CA 0.675 62.974 62.300 -0.001 0.000 1.048 166 V CB 1.095 32.915 31.823 -0.005 0.000 0.878 166 V HN 0.483 nan 8.190 nan 0.000 0.442 167 G N 1.324 110.126 108.800 0.003 0.000 2.132 167 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.228 167 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.228 167 G C -0.121 174.778 174.900 -0.001 0.000 1.000 167 G CA 0.437 45.541 45.100 0.006 0.000 0.693 167 G HN 0.442 nan 8.290 nan 0.000 0.515 168 M N 1.533 121.128 119.600 -0.007 0.000 2.088 168 M HA 0.613 5.092 4.480 -0.001 0.000 0.346 168 M C -2.381 173.910 176.300 -0.014 0.000 1.111 168 M CA -2.865 52.428 55.300 -0.011 0.000 1.017 168 M CB 1.253 33.844 32.600 -0.016 0.000 1.568 168 M HN -0.062 nan 8.290 nan 0.000 0.445 169 P HA 0.250 nan 4.420 nan 0.000 0.271 169 P C -1.072 176.221 177.300 -0.012 0.000 1.218 169 P CA -0.237 62.859 63.100 -0.005 0.000 0.780 169 P CB 0.607 32.317 31.700 0.017 0.000 0.901 170 T N 3.119 117.663 114.554 -0.016 0.000 2.797 170 T HA 0.487 4.836 4.350 -0.001 0.000 0.279 170 T C -0.156 174.531 174.700 -0.022 0.000 0.991 170 T CA -0.380 61.704 62.100 -0.027 0.000 0.979 170 T CB 0.481 69.329 68.868 -0.034 0.000 0.943 170 T HN 0.313 nan 8.240 nan 0.000 0.444 171 M N 3.305 122.886 119.600 -0.032 0.000 2.129 171 M HA 0.614 5.094 4.480 -0.001 0.000 0.348 171 M C -0.478 175.789 176.300 -0.054 0.000 1.116 171 M CA -0.807 54.475 55.300 -0.031 0.000 1.022 171 M CB 0.678 33.258 32.600 -0.033 0.000 1.599 171 M HN 0.707 nan 8.290 nan 0.000 0.449 172 A N 5.199 127.988 122.820 -0.052 0.000 2.274 172 A HA 0.647 4.967 4.320 -0.001 0.000 0.309 172 A C -0.801 176.737 177.584 -0.078 0.000 1.226 172 A CA -0.598 51.398 52.037 -0.068 0.000 0.853 172 A CB 0.523 19.488 19.000 -0.059 0.000 1.146 172 A HN 0.650 nan 8.150 nan 0.000 0.518 173 V N 2.426 122.278 119.914 -0.104 0.000 2.435 173 V HA 0.500 4.620 4.120 -0.001 0.000 0.290 173 V C 0.611 176.631 176.094 -0.123 0.000 1.030 173 V CA -0.341 61.890 62.300 -0.115 0.000 0.881 173 V CB 1.543 33.295 31.823 -0.118 0.000 0.983 173 V HN 0.971 nan 8.190 nan 0.000 0.445 174 T N 1.320 115.835 114.554 -0.065 0.000 2.727 174 T HA 0.609 4.958 4.350 -0.001 0.000 0.298 174 T C 0.336 175.118 174.700 0.137 0.000 0.942 174 T CA -0.244 61.881 62.100 0.041 0.000 0.997 174 T CB 0.772 69.757 68.868 0.195 0.000 0.917 174 T HN 0.957 nan 8.240 nan 0.000 0.487 175 G N 2.229 111.012 108.800 -0.029 0.000 2.389 175 G HA2 0.623 4.582 3.960 -0.001 0.000 0.328 175 G HA3 0.623 4.582 3.960 -0.001 0.000 0.328 175 G C -0.731 174.378 174.900 0.349 0.000 1.133 175 G CA -0.755 44.407 45.100 0.104 0.000 0.891 175 G HN 0.808 nan 8.290 nan 0.000 0.485 183 D N -1.312 119.044 120.400 -0.073 0.000 2.506 183 D HA 0.021 4.661 4.640 -0.001 0.000 0.254 183 D C 0.750 177.156 176.300 0.177 0.000 1.089 183 D CA -0.646 53.410 54.000 0.093 0.000 1.050 183 D CB 0.649 41.479 40.800 0.051 0.000 1.221 183 D HN -0.097 nan 8.370 nan 0.000 0.589 184 Q N 0.416 120.335 119.800 0.197 0.000 2.045 184 Q HA -0.281 4.059 4.340 -0.001 0.000 0.206 184 Q C 2.036 178.119 176.000 0.139 0.000 0.991 184 Q CA 2.210 58.137 55.803 0.207 0.000 0.851 184 Q CB -0.206 28.607 28.738 0.124 0.000 0.911 184 Q HN 0.693 nan 8.270 nan 0.000 0.418 185 R N -0.821 119.730 120.500 0.086 0.000 2.117 185 R HA -0.227 4.113 4.340 -0.001 0.000 0.243 185 R C 2.250 178.571 176.300 0.035 0.000 1.143 185 R CA 1.768 57.898 56.100 0.049 0.000 0.968 185 R CB -1.088 29.237 30.300 0.043 0.000 0.863 185 R HN 0.411 nan 8.270 nan 0.000 0.444 186 Y N 0.939 121.189 120.300 -0.083 0.000 2.133 186 Y HA -0.152 4.398 4.550 -0.000 0.000 0.287 186 Y C 1.735 177.554 175.900 -0.134 0.000 1.134 186 Y CA 1.658 59.656 58.100 -0.170 0.000 1.133 186 Y CB -0.477 37.777 38.460 -0.343 0.000 0.987 186 Y HN -0.026 nan 8.280 nan 0.000 0.502 187 F N 0.007 119.928 119.950 -0.049 0.000 2.269 187 F HA -0.165 4.362 4.527 -0.001 0.000 0.301 187 F C 2.670 178.364 175.800 -0.176 0.000 1.082 187 F CA 1.457 59.375 58.000 -0.137 0.000 1.360 187 F CB -1.080 37.982 39.000 0.102 0.000 1.041 187 F HN 0.014 nan 8.300 nan 0.000 0.512 188 S N 0.423 116.145 115.700 0.036 0.000 2.353 188 S HA -0.211 4.258 4.470 -0.001 0.000 0.222 188 S C 2.121 176.670 174.600 -0.085 0.000 1.035 188 S CA 1.373 59.557 58.200 -0.027 0.000 1.025 188 S CB -0.721 62.466 63.200 -0.021 0.000 0.902 188 S HN 0.336 nan 8.310 nan 0.000 0.440 189 L N 1.583 122.722 121.223 -0.140 0.000 1.990 189 L HA -0.152 4.187 4.340 -0.001 0.000 0.213 189 L C 2.357 179.118 176.870 -0.182 0.000 1.072 189 L CA 2.129 56.876 54.840 -0.155 0.000 0.755 189 L CB -0.828 41.128 42.059 -0.172 0.000 0.889 189 L HN 0.274 nan 8.230 nan 0.000 0.432 190 A N -1.077 121.556 122.820 -0.312 0.000 1.877 190 A HA -0.229 4.091 4.320 -0.001 0.000 0.216 190 A C 2.354 179.883 177.584 -0.092 0.000 1.186 190 A CA 2.582 54.489 52.037 -0.218 0.000 0.620 190 A CB -1.462 17.362 19.000 -0.293 0.000 0.822 190 A HN 0.639 nan 8.150 nan 0.000 0.443 191 T N -1.671 112.848 114.554 -0.058 0.000 2.746 191 T HA -0.193 4.157 4.350 -0.001 0.000 0.267 191 T C 1.969 176.637 174.700 -0.054 0.000 1.039 191 T CA 1.581 63.657 62.100 -0.041 0.000 1.142 191 T CB -0.287 68.558 68.868 -0.038 0.000 0.866 191 T HN 0.405 nan 8.240 nan 0.000 0.444 192 R N 1.474 121.938 120.500 -0.061 0.000 2.075 192 R HA 0.182 4.522 4.340 -0.001 0.000 0.232 192 R C 2.401 178.673 176.300 -0.047 0.000 1.126 192 R CA 1.180 57.247 56.100 -0.055 0.000 0.963 192 R CB -0.992 29.276 30.300 -0.055 0.000 0.858 192 R HN 0.540 nan 8.270 nan 0.000 0.435 193 I N 0.529 121.070 120.570 -0.049 0.000 2.163 193 I HA -0.294 3.875 4.170 -0.001 0.000 0.243 193 I C 2.314 178.410 176.117 -0.035 0.000 1.085 193 I CA 1.559 62.837 61.300 -0.037 0.000 1.347 193 I CB -0.694 37.285 38.000 -0.034 0.000 1.044 193 I HN 0.332 nan 8.210 nan 0.000 0.408 194 A N 0.906 123.702 122.820 -0.040 0.000 1.883 194 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 194 A C 2.570 180.131 177.584 -0.038 0.000 1.186 194 A CA 2.078 54.092 52.037 -0.039 0.000 0.624 194 A CB -0.860 18.114 19.000 -0.043 0.000 0.822 194 A HN 0.459 nan 8.150 nan 0.000 0.444 195 A N -0.548 122.248 122.820 -0.041 0.000 1.902 195 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 195 A C 1.985 179.547 177.584 -0.037 0.000 1.181 195 A CA 2.041 54.053 52.037 -0.041 0.000 0.623 195 A CB -0.490 18.482 19.000 -0.048 0.000 0.818 195 A HN 0.612 nan 8.150 nan 0.000 0.443 196 E N -1.137 119.042 120.200 -0.035 0.000 2.106 196 E HA -0.160 4.190 4.350 -0.001 0.000 0.192 196 E C 1.941 178.526 176.600 -0.026 0.000 0.984 196 E CA 1.300 57.682 56.400 -0.030 0.000 0.806 196 E CB -0.181 29.502 29.700 -0.028 0.000 0.750 196 E HN 0.369 nan 8.360 nan 0.000 0.458 197 M N -1.113 118.472 119.600 -0.026 0.000 2.149 197 M HA 0.023 4.502 4.480 -0.001 0.000 0.261 197 M C 1.686 177.970 176.300 -0.026 0.000 1.064 197 M CA 1.871 57.156 55.300 -0.025 0.000 1.102 197 M CB -0.417 32.167 32.600 -0.028 0.000 1.369 197 M HN 0.387 nan 8.290 nan 0.000 0.408 198 G N -2.078 106.705 108.800 -0.029 0.000 2.870 198 G HA2 0.114 4.073 3.960 -0.001 0.000 0.216 198 G HA3 0.114 4.073 3.960 -0.001 0.000 0.216 198 G C 0.153 175.036 174.900 -0.029 0.000 0.973 198 G CA -0.098 44.985 45.100 -0.028 0.000 0.807 198 G HN 0.725 nan 8.290 nan 0.000 0.573 199 A N 0.276 123.077 122.820 -0.032 0.000 2.477 199 A HA 0.588 4.907 4.320 -0.001 0.000 0.246 199 A C 1.222 178.789 177.584 -0.027 0.000 1.078 199 A CA 0.862 52.881 52.037 -0.030 0.000 0.770 199 A CB 0.492 19.472 19.000 -0.034 0.000 1.011 199 A HN 0.293 nan 8.150 nan 0.000 0.494 200 Q N 0.935 120.723 119.800 -0.019 0.000 2.269 200 Q HA 0.237 4.577 4.340 -0.001 0.000 0.201 200 Q C -0.177 175.819 176.000 -0.007 0.000 0.946 200 Q CA 1.113 56.906 55.803 -0.016 0.000 0.877 200 Q CB 0.100 28.834 28.738 -0.005 0.000 0.963 200 Q HN 0.790 nan 8.270 nan 0.000 0.472 201 I N 0.521 121.101 120.570 0.017 0.000 2.509 201 I HA 0.325 4.494 4.170 -0.001 0.000 0.293 201 I C -0.888 175.238 176.117 0.015 0.000 1.020 201 I CA -1.022 60.309 61.300 0.051 0.000 1.088 201 I CB 2.017 40.099 38.000 0.136 0.000 1.267 201 I HN -0.100 nan 8.210 nan 0.000 0.430 202 I N 4.875 125.451 120.570 0.010 0.000 2.404 202 I HA 0.390 4.559 4.170 -0.001 0.000 0.293 202 I C -0.191 175.918 176.117 -0.013 0.000 0.992 202 I CA -0.653 60.636 61.300 -0.017 0.000 1.149 202 I CB 1.652 39.631 38.000 -0.035 0.000 1.315 202 I HN 0.587 nan 8.210 nan 0.000 0.446 203 K N 3.872 124.244 120.400 -0.048 0.000 2.292 203 K HA 0.679 4.999 4.320 -0.001 0.000 0.257 203 K C -0.666 175.839 176.600 -0.158 0.000 0.940 203 K CA -0.191 56.048 56.287 -0.080 0.000 0.811 203 K CB 1.818 34.264 32.500 -0.090 0.000 1.120 203 K HN 0.776 nan 8.250 nan 0.000 0.428 204 T N 1.815 116.244 114.554 -0.207 0.000 2.665 204 T HA 0.387 4.737 4.350 -0.001 0.000 0.303 204 T C -1.761 172.678 174.700 -0.434 0.000 1.334 204 T CA -0.542 61.356 62.100 -0.336 0.000 1.011 204 T CB 0.280 69.030 68.868 -0.197 0.000 1.573 204 T HN 0.365 nan 8.240 nan 0.000 0.492 205 Y N 0.641 120.721 120.300 -0.368 0.000 2.419 205 Y HA 0.576 5.126 4.550 -0.001 0.000 0.328 205 Y C -0.085 175.683 175.900 -0.221 0.000 1.162 205 Y CA -0.744 57.187 58.100 -0.281 0.000 1.174 205 Y CB 0.779 39.053 38.460 -0.311 0.000 1.228 205 Y HN 0.632 nan 8.280 nan 0.000 0.473 206 Y N 1.235 121.511 120.300 -0.040 0.000 2.336 206 Y HA 0.504 5.054 4.550 -0.001 0.000 0.331 206 Y C -0.838 175.024 175.900 -0.062 0.000 1.211 206 Y CA -0.326 57.612 58.100 -0.271 0.000 1.346 206 Y CB 0.700 38.931 38.460 -0.383 0.000 1.271 206 Y HN 0.355 nan 8.280 nan 0.000 0.538 207 V N 6.577 125.916 119.914 -0.958 0.000 2.577 207 V HA 0.132 4.251 4.120 -0.001 0.000 0.303 207 V C 0.280 176.046 176.094 -0.548 0.000 1.042 207 V CA -0.585 61.495 62.300 -0.367 0.000 0.872 207 V CB 1.816 33.670 31.823 0.052 0.000 0.998 207 V HN 0.959 nan 8.190 nan 0.000 0.423 208 E N 2.603 122.766 120.200 -0.063 0.000 2.150 208 E HA -0.058 4.292 4.350 -0.001 0.000 0.193 208 E C 0.838 177.477 176.600 0.066 0.000 0.985 208 E CA 0.929 57.394 56.400 0.108 0.000 0.814 208 E CB 0.309 30.107 29.700 0.165 0.000 0.752 208 E HN 0.406 nan 8.360 nan 0.000 0.466 209 K N -0.810 119.616 120.400 0.042 0.000 2.413 209 K HA 0.302 4.622 4.320 -0.001 0.000 0.257 209 K C -0.353 176.283 176.600 0.060 0.000 0.946 209 K CA 0.287 56.611 56.287 0.060 0.000 0.823 209 K CB 1.417 33.955 32.500 0.063 0.000 1.109 209 K HN 0.183 nan 8.250 nan 0.000 0.427 210 G N 4.066 112.908 108.800 0.070 0.000 2.141 210 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.231 210 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.231 210 G C 0.328 175.271 174.900 0.072 0.000 0.984 210 G CA 0.158 45.298 45.100 0.066 0.000 0.660 210 G HN 0.690 nan 8.290 nan 0.000 0.525 211 F N 1.534 121.417 119.950 -0.112 0.000 2.202 211 F HA -0.033 4.494 4.527 -0.000 0.000 0.301 211 F C 2.383 178.150 175.800 -0.056 0.000 1.082 211 F CA 2.389 60.300 58.000 -0.147 0.000 1.313 211 F CB 0.080 38.896 39.000 -0.306 0.000 1.024 211 F HN 0.434 nan 8.300 nan 0.000 0.495 212 E N -0.079 120.126 120.200 0.008 0.000 2.085 212 E HA -0.257 4.093 4.350 -0.001 0.000 0.194 212 E C 2.286 178.809 176.600 -0.128 0.000 0.994 212 E CA 1.460 57.825 56.400 -0.058 0.000 0.801 212 E CB -0.326 29.386 29.700 0.020 0.000 0.743 212 E HN 0.471 nan 8.360 nan 0.000 0.453 213 R N 0.494 120.940 120.500 -0.089 0.000 2.096 213 R HA -0.052 4.287 4.340 -0.001 0.000 0.235 213 R C 2.477 178.696 176.300 -0.135 0.000 1.127 213 R CA 0.906 56.957 56.100 -0.082 0.000 0.968 213 R CB -0.219 30.059 30.300 -0.037 0.000 0.861 213 R HN 0.194 nan 8.270 nan 0.000 0.440 214 I N -0.135 120.310 120.570 -0.208 0.000 2.142 214 I HA -0.270 3.899 4.170 -0.001 0.000 0.240 214 I C 2.171 178.096 176.117 -0.320 0.000 1.078 214 I CA 1.238 62.384 61.300 -0.256 0.000 1.343 214 I CB -0.350 37.451 38.000 -0.331 0.000 1.046 214 I HN 0.007 nan 8.210 nan 0.000 0.405 215 V N 1.183 120.813 119.914 -0.472 0.000 2.261 215 V HA -0.316 3.804 4.120 -0.001 0.000 0.246 215 V C 2.758 178.733 176.094 -0.199 0.000 1.047 215 V CA 2.133 64.223 62.300 -0.350 0.000 1.015 215 V CB -0.926 30.693 31.823 -0.341 0.000 0.642 215 V HN 0.507 nan 8.190 nan 0.000 0.446 216 A N 0.226 122.947 122.820 -0.165 0.000 1.940 216 A HA -0.144 4.175 4.320 -0.001 0.000 0.219 216 A C 2.312 179.839 177.584 -0.094 0.000 1.176 216 A CA 2.024 53.997 52.037 -0.107 0.000 0.631 216 A CB -1.106 17.846 19.000 -0.081 0.000 0.814 216 A HN 0.583 nan 8.150 nan 0.000 0.446 217 G N -1.992 106.747 108.800 -0.101 0.000 2.650 217 G HA2 0.086 4.046 3.960 -0.001 0.000 0.214 217 G HA3 0.086 4.046 3.960 -0.001 0.000 0.214 217 G C 0.587 175.438 174.900 -0.082 0.000 1.136 217 G CA 0.810 45.862 45.100 -0.080 0.000 0.789 217 G HN 0.531 nan 8.290 nan 0.000 0.536 218 C N 1.991 121.231 119.300 -0.101 0.000 2.307 218 C HA 0.572 5.032 4.460 -0.001 0.000 0.340 218 C C -1.125 173.812 174.990 -0.087 0.000 1.275 218 C CA -2.004 56.959 59.018 -0.092 0.000 1.811 218 C CB 1.569 29.244 27.740 -0.109 0.000 2.372 218 C HN 0.218 nan 8.230 nan 0.000 0.531 219 P HA 0.078 nan 4.420 nan 0.000 0.255 219 P C -0.107 177.145 177.300 -0.080 0.000 1.248 219 P CA 0.678 63.736 63.100 -0.070 0.000 0.807 219 P CB -0.137 31.529 31.700 -0.056 0.000 1.150 220 V N -5.555 114.305 119.914 -0.089 0.000 3.160 220 V HA 0.691 4.810 4.120 -0.001 0.000 0.310 220 V C -3.180 172.839 176.094 -0.125 0.000 1.181 220 V CA -3.383 58.855 62.300 -0.104 0.000 1.047 220 V CB 1.224 33.000 31.823 -0.079 0.000 1.068 220 V HN -0.375 nan 8.190 nan 0.000 0.441 221 P HA 0.353 nan 4.420 nan 0.000 0.266 221 P C -0.718 176.552 177.300 -0.050 0.000 1.195 221 P CA 0.464 63.443 63.100 -0.201 0.000 0.768 221 P CB 0.305 31.693 31.700 -0.520 0.000 0.838 222 I N 2.536 123.103 120.570 -0.006 0.000 2.474 222 I HA 0.326 4.495 4.170 -0.001 0.000 0.294 222 I C -0.448 175.744 176.117 0.124 0.000 1.005 222 I CA -0.853 60.471 61.300 0.041 0.000 1.113 222 I CB 1.912 39.908 38.000 -0.006 0.000 1.289 222 I HN -0.027 nan 8.210 nan 0.000 0.436 223 V N 6.759 126.739 119.914 0.110 0.000 2.680 223 V HA 0.497 4.617 4.120 -0.001 0.000 0.309 223 V C -0.293 175.835 176.094 0.056 0.000 1.052 223 V CA -0.665 61.696 62.300 0.102 0.000 0.908 223 V CB 2.224 34.090 31.823 0.071 0.000 1.001 223 V HN 0.550 nan 8.190 nan 0.000 0.431 224 I N 1.835 122.442 120.570 0.061 0.000 2.460 224 I HA 0.942 5.111 4.170 -0.001 0.000 0.298 224 I C 0.188 176.292 176.117 -0.021 0.000 0.989 224 I CA -0.468 60.844 61.300 0.020 0.000 1.173 224 I CB 1.749 39.789 38.000 0.067 0.000 1.338 224 I HN 0.602 nan 8.210 nan 0.000 0.456 225 A N 4.010 126.762 122.820 -0.113 0.000 2.316 225 A HA 0.622 4.942 4.320 -0.001 0.000 0.284 225 A C 1.170 178.836 177.584 0.137 0.000 1.115 225 A CA 0.026 52.042 52.037 -0.035 0.000 0.812 225 A CB 0.741 19.613 19.000 -0.214 0.000 1.064 225 A HN 1.056 nan 8.150 nan 0.000 0.489 226 G N 0.532 109.434 108.800 0.169 0.000 2.394 226 G HA2 0.422 4.382 3.960 -0.001 0.000 0.215 226 G HA3 0.422 4.382 3.960 -0.001 0.000 0.215 226 G C 1.136 176.158 174.900 0.203 0.000 1.165 226 G CA 0.984 46.172 45.100 0.147 0.000 0.784 226 G HN 2.312 nan 8.290 nan 0.000 0.535 227 G N 0.067 109.041 108.800 0.290 0.000 2.584 227 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.229 227 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.229 227 G C 0.100 175.064 174.900 0.107 0.000 1.320 227 G CA 0.033 45.272 45.100 0.232 0.000 0.891 227 G HN 1.086 nan 8.290 nan 0.000 0.573 228 K N 0.218 120.649 120.400 0.052 0.000 2.440 228 K HA 0.447 4.767 4.320 -0.001 0.000 0.270 228 K C 0.485 177.072 176.600 -0.021 0.000 0.980 228 K CA 0.347 56.639 56.287 0.010 0.000 0.953 228 K CB 0.574 33.075 32.500 0.002 0.000 0.925 228 K HN 0.686 nan 8.250 nan 0.000 0.497 229 K N 2.415 122.780 120.400 -0.059 0.000 2.489 229 K HA 0.072 4.392 4.320 -0.001 0.000 0.278 229 K C -0.953 175.614 176.600 -0.056 0.000 1.000 229 K CA 0.230 56.464 56.287 -0.088 0.000 1.012 229 K CB 0.231 32.663 32.500 -0.113 0.000 0.903 229 K HN 0.596 nan 8.250 nan 0.000 0.485 230 L N 5.539 126.726 121.223 -0.061 0.000 2.283 230 L HA 0.582 4.922 4.340 -0.001 0.000 0.259 230 L C -2.114 174.727 176.870 -0.049 0.000 1.027 230 L CA -2.781 52.033 54.840 -0.042 0.000 0.828 230 L CB 2.023 44.060 42.059 -0.036 0.000 1.380 230 L HN 0.687 nan 8.230 nan 0.000 0.425 231 P HA 0.030 nan 4.420 nan 0.000 0.265 231 P C -0.329 176.948 177.300 -0.038 0.000 1.193 231 P CA 0.024 63.119 63.100 -0.009 0.000 0.765 231 P CB 0.962 32.678 31.700 0.026 0.000 0.823 232 E N 2.431 122.573 120.200 -0.096 0.000 2.070 232 E HA -0.230 4.119 4.350 -0.001 0.000 0.197 232 E C 2.088 178.618 176.600 -0.117 0.000 1.004 232 E CA 1.346 57.590 56.400 -0.260 0.000 0.805 232 E CB -0.480 28.789 29.700 -0.719 0.000 0.744 232 E HN 0.398 nan 8.360 nan 0.000 0.451 233 R N 0.958 121.529 120.500 0.118 0.000 2.119 233 R HA -0.233 4.107 4.340 -0.001 0.000 0.246 233 R C 1.837 178.180 176.300 0.073 0.000 1.146 233 R CA 1.930 58.196 56.100 0.275 0.000 0.962 233 R CB -0.189 30.276 30.300 0.275 0.000 0.863 233 R HN 0.358 nan 8.270 nan 0.000 0.442 234 E N -0.609 119.605 120.200 0.023 0.000 2.107 234 E HA -0.109 4.241 4.350 -0.001 0.000 0.191 234 E C 1.966 178.543 176.600 -0.038 0.000 0.982 234 E CA 0.930 57.324 56.400 -0.010 0.000 0.809 234 E CB -0.074 29.620 29.700 -0.010 0.000 0.756 234 E HN 0.429 nan 8.360 nan 0.000 0.459 235 A N 1.445 124.231 122.820 -0.057 0.000 1.877 235 A HA -0.157 4.163 4.320 -0.001 0.000 0.216 235 A C 2.212 179.753 177.584 -0.071 0.000 1.186 235 A CA 1.005 52.995 52.037 -0.077 0.000 0.620 235 A CB -0.676 18.263 19.000 -0.103 0.000 0.822 235 A HN 0.119 nan 8.150 nan 0.000 0.443 236 L N -0.777 120.409 121.223 -0.061 0.000 2.042 236 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 236 L C 2.755 179.645 176.870 0.034 0.000 1.076 236 L CA 1.568 56.398 54.840 -0.015 0.000 0.749 236 L CB -0.571 41.487 42.059 -0.002 0.000 0.893 236 L HN 0.426 nan 8.230 nan 0.000 0.432 237 E N 0.266 120.471 120.200 0.009 0.000 2.077 237 E HA -0.281 4.068 4.350 -0.001 0.000 0.193 237 E C 2.158 178.748 176.600 -0.017 0.000 0.989 237 E CA 1.735 58.144 56.400 0.014 0.000 0.800 237 E CB -0.144 29.538 29.700 -0.031 0.000 0.746 237 E HN 0.480 nan 8.360 nan 0.000 0.452 238 M N -0.025 119.496 119.600 -0.132 0.000 2.065 238 M HA -0.220 4.259 4.480 -0.001 0.000 0.259 238 M C 2.516 178.617 176.300 -0.332 0.000 1.069 238 M CA 1.863 56.952 55.300 -0.351 0.000 1.110 238 M CB -0.434 31.992 32.600 -0.289 0.000 1.328 238 M HN 0.130 nan 8.290 nan 0.000 0.405 239 C N -0.011 119.205 119.300 -0.141 0.000 2.388 239 C HA -0.237 4.223 4.460 -0.001 0.000 0.277 239 C C 2.317 177.285 174.990 -0.037 0.000 1.210 239 C CA 1.467 60.438 59.018 -0.078 0.000 1.743 239 C CB -1.656 26.077 27.740 -0.011 0.000 2.047 239 C HN 0.930 nan 8.230 nan 0.000 0.458 240 W N 0.983 122.216 121.300 -0.111 0.000 2.321 240 W HA -0.218 4.442 4.660 -0.001 0.000 0.306 240 W C 2.563 179.040 176.519 -0.071 0.000 1.217 240 W CA 1.805 59.112 57.345 -0.063 0.000 1.257 240 W CB -0.328 29.106 29.460 -0.043 0.000 1.145 240 W HN 0.357 nan 8.180 nan 0.000 0.509 241 Q N -0.037 119.853 119.800 0.149 0.000 2.046 241 Q HA -0.153 4.187 4.340 -0.001 0.000 0.200 241 Q C 2.409 178.359 176.000 -0.083 0.000 0.975 241 Q CA 1.854 57.689 55.803 0.054 0.000 0.836 241 Q CB -1.365 27.327 28.738 -0.077 0.000 0.896 241 Q HN 0.429 nan 8.270 nan 0.000 0.428 242 A N 1.485 124.161 122.820 -0.241 0.000 1.865 242 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 242 A C 2.091 179.698 177.584 0.038 0.000 1.191 242 A CA 1.467 53.447 52.037 -0.096 0.000 0.623 242 A CB -0.603 18.290 19.000 -0.177 0.000 0.826 242 A HN 0.264 nan 8.150 nan 0.000 0.444 243 I N 0.322 120.829 120.570 -0.106 0.000 2.179 243 I HA -0.220 3.950 4.170 -0.001 0.000 0.242 243 I C 2.191 178.178 176.117 -0.217 0.000 1.088 243 I CA 2.175 63.392 61.300 -0.139 0.000 1.357 243 I CB -1.645 36.228 38.000 -0.212 0.000 1.051 243 I HN 0.430 nan 8.210 nan 0.000 0.409 244 D N 0.753 120.882 120.400 -0.452 0.000 2.182 244 D HA -0.230 4.409 4.640 -0.001 0.000 0.201 244 D C 1.854 178.067 176.300 -0.145 0.000 0.986 244 D CA 1.260 54.969 54.000 -0.485 0.000 0.847 244 D CB 0.032 40.283 40.800 -0.916 0.000 0.942 244 D HN 0.408 nan 8.370 nan 0.000 0.467 245 Q N -1.471 118.338 119.800 0.015 0.000 2.246 245 Q HA 0.314 4.653 4.340 -0.001 0.000 0.202 245 Q C 0.861 176.954 176.000 0.155 0.000 0.883 245 Q CA 0.349 56.251 55.803 0.164 0.000 0.952 245 Q CB 0.933 29.907 28.738 0.395 0.000 1.078 245 Q HN 0.366 nan 8.270 nan 0.000 0.493 246 G N 0.172 109.019 108.800 0.079 0.000 2.163 246 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.213 246 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.213 246 G C 0.245 175.180 174.900 0.057 0.000 0.991 246 G CA -0.200 44.917 45.100 0.028 0.000 0.653 246 G HN 0.490 nan 8.290 nan 0.000 0.518 247 A N 0.179 123.105 122.820 0.176 0.000 2.425 247 A HA 0.701 5.020 4.320 -0.001 0.000 0.242 247 A C 1.416 179.059 177.584 0.098 0.000 1.077 247 A CA 1.171 53.321 52.037 0.188 0.000 0.781 247 A CB 0.498 19.680 19.000 0.303 0.000 1.020 247 A HN 0.969 nan 8.150 nan 0.000 0.494 248 S N -0.126 115.645 115.700 0.119 0.000 2.524 248 S HA 0.452 4.922 4.470 -0.001 0.000 0.215 248 S C 0.676 175.427 174.600 0.252 0.000 0.986 248 S CA 0.394 58.687 58.200 0.154 0.000 0.911 248 S CB 0.204 63.474 63.200 0.117 0.000 0.805 248 S HN 1.467 nan 8.310 nan 0.000 0.501 249 G N 0.864 109.775 108.800 0.184 0.000 2.523 249 G HA2 0.517 4.476 3.960 -0.001 0.000 0.291 249 G HA3 0.517 4.476 3.960 -0.001 0.000 0.291 249 G C -1.657 173.290 174.900 0.078 0.000 1.450 249 G CA -0.279 44.889 45.100 0.113 0.000 0.790 249 G HN 0.527 nan 8.290 nan 0.000 0.496 250 V N -1.825 118.117 119.914 0.046 0.000 2.876 250 V HA 0.854 4.974 4.120 -0.001 0.000 0.312 250 V C -1.685 174.429 176.094 0.033 0.000 1.085 250 V CA -0.960 61.361 62.300 0.036 0.000 0.945 250 V CB 2.169 34.005 31.823 0.021 0.000 1.017 250 V HN 0.821 nan 8.190 nan 0.000 0.428 251 D N 5.131 125.556 120.400 0.041 0.000 2.453 251 D HA 0.457 5.097 4.640 -0.001 0.000 0.238 251 D C -0.474 175.888 176.300 0.102 0.000 1.088 251 D CA -0.476 53.568 54.000 0.072 0.000 0.854 251 D CB 1.431 42.270 40.800 0.067 0.000 1.076 251 D HN 0.560 nan 8.370 nan 0.000 0.533 252 M N 3.690 123.355 119.600 0.108 0.000 2.069 252 M HA 0.347 4.827 4.480 -0.001 0.000 0.349 252 M C 1.072 177.490 176.300 0.197 0.000 1.194 252 M CA -0.497 54.864 55.300 0.101 0.000 1.081 252 M CB 0.859 33.478 32.600 0.032 0.000 1.500 252 M HN 0.544 nan 8.290 nan 0.000 0.438 253 G N 2.932 111.899 108.800 0.278 0.000 2.632 253 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.220 253 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.220 253 G C 1.413 176.269 174.900 -0.072 0.000 1.439 253 G CA 0.119 45.624 45.100 0.676 0.000 0.934 253 G HN 0.529 nan 8.290 nan 0.000 0.536 254 R N 0.629 120.862 120.500 -0.445 0.000 2.103 254 R HA -0.021 4.318 4.340 -0.001 0.000 0.242 254 R C 2.277 178.109 176.300 -0.779 0.000 1.142 254 R CA 1.273 56.715 56.100 -1.096 0.000 0.960 254 R CB -0.346 29.720 30.300 -0.389 0.000 0.858 254 R HN 0.266 nan 8.270 nan 0.000 0.439 255 N N -0.059 118.424 118.700 -0.361 0.000 2.585 255 N HA -0.094 4.646 4.740 -0.001 0.000 0.188 255 N C 1.109 176.483 175.510 -0.226 0.000 1.102 255 N CA 0.998 53.908 53.050 -0.234 0.000 0.920 255 N CB 0.220 38.631 38.487 -0.127 0.000 0.963 255 N HN 0.321 nan 8.380 nan 0.000 0.447 256 I N -0.839 119.574 120.570 -0.262 0.000 3.523 256 I HA -0.048 4.122 4.170 -0.001 0.000 0.244 256 I C 1.637 177.692 176.117 -0.104 0.000 1.110 256 I CA 0.210 61.446 61.300 -0.106 0.000 1.517 256 I CB -0.573 37.470 38.000 0.071 0.000 1.505 256 I HN -0.093 nan 8.210 nan 0.000 0.460 257 F N 1.235 121.188 119.950 0.006 0.000 2.333 257 F HA -0.090 4.436 4.527 -0.001 0.000 0.300 257 F C 2.266 178.048 175.800 -0.030 0.000 1.083 257 F CA 0.854 58.844 58.000 -0.017 0.000 1.395 257 F CB -0.988 38.010 39.000 -0.004 0.000 1.056 257 F HN 0.073 nan 8.300 nan 0.000 0.529 258 Q N 0.502 120.075 119.800 -0.379 0.000 2.354 258 Q HA 0.051 4.391 4.340 -0.001 0.000 0.203 258 Q C 1.075 176.993 176.000 -0.136 0.000 0.933 258 Q CA 0.208 55.875 55.803 -0.226 0.000 0.901 258 Q CB 0.141 28.690 28.738 -0.316 0.000 1.007 258 Q HN 0.384 nan 8.270 nan 0.000 0.495 259 S N 0.865 116.486 115.700 -0.131 0.000 2.563 259 S HA -0.074 4.396 4.470 -0.001 0.000 0.284 259 S C 0.550 175.130 174.600 -0.034 0.000 1.331 259 S CA -0.362 57.806 58.200 -0.054 0.000 1.047 259 S CB 0.492 63.672 63.200 -0.034 0.000 0.859 259 S HN 0.184 nan 8.310 nan 0.000 0.514 260 D N 1.333 121.722 120.400 -0.019 0.000 2.264 260 D HA -0.031 4.609 4.640 -0.001 0.000 0.208 260 D C 0.215 176.282 176.300 -0.388 0.000 0.966 260 D CA 1.156 55.043 54.000 -0.188 0.000 0.864 260 D CB -0.055 40.617 40.800 -0.214 0.000 0.933 260 D HN 0.633 nan 8.370 nan 0.000 0.499 261 H N -0.621 118.475 119.070 0.043 0.000 2.336 261 H HA 0.190 4.746 4.556 -0.001 0.000 0.230 261 H C -1.734 173.628 175.328 0.057 0.000 1.426 261 H CA -1.400 54.673 56.048 0.041 0.000 1.359 261 H CB 1.514 31.293 29.762 0.028 0.000 1.555 261 H HN -0.016 nan 8.280 nan 0.000 0.512 262 P HA -0.191 nan 4.420 nan 0.000 0.213 262 P C 1.922 179.221 177.300 -0.002 0.000 1.170 262 P CA 0.813 63.927 63.100 0.025 0.000 0.902 262 P CB 0.413 32.114 31.700 0.001 0.000 0.789 263 V N 0.039 119.918 119.914 -0.059 0.000 2.332 263 V HA -0.297 3.822 4.120 -0.001 0.000 0.248 263 V C 2.479 178.494 176.094 -0.131 0.000 1.055 263 V CA 2.290 64.467 62.300 -0.204 0.000 1.038 263 V CB -1.816 29.824 31.823 -0.304 0.000 0.651 263 V HN 0.116 nan 8.190 nan 0.000 0.450 264 A N -0.635 122.182 122.820 -0.005 0.000 1.908 264 A HA -0.293 4.027 4.320 -0.001 0.000 0.218 264 A C 2.164 179.829 177.584 0.135 0.000 1.181 264 A CA 2.455 54.530 52.037 0.063 0.000 0.627 264 A CB -0.571 18.476 19.000 0.077 0.000 0.818 264 A HN 0.461 nan 8.150 nan 0.000 0.445 265 M N -0.149 119.526 119.600 0.125 0.000 2.080 265 M HA -0.123 4.356 4.480 -0.001 0.000 0.260 265 M C 2.116 178.391 176.300 -0.042 0.000 1.068 265 M CA 1.880 57.153 55.300 -0.045 0.000 1.109 265 M CB -0.742 31.788 32.600 -0.116 0.000 1.342 265 M HN 0.457 nan 8.290 nan 0.000 0.405 266 M N -0.252 119.332 119.600 -0.027 0.000 2.108 266 M HA -0.260 4.219 4.480 -0.001 0.000 0.261 266 M C 1.881 178.175 176.300 -0.010 0.000 1.066 266 M CA 1.761 57.053 55.300 -0.013 0.000 1.107 266 M CB -0.738 31.865 32.600 0.005 0.000 1.356 266 M HN 0.229 nan 8.290 nan 0.000 0.406 267 K N 0.658 121.048 120.400 -0.017 0.000 2.097 267 K HA -0.065 4.254 4.320 -0.001 0.000 0.206 267 K C 2.160 178.781 176.600 0.036 0.000 1.049 267 K CA 1.466 57.761 56.287 0.015 0.000 0.933 267 K CB -0.504 32.000 32.500 0.006 0.000 0.717 267 K HN 0.305 nan 8.250 nan 0.000 0.442 268 A N 1.803 124.640 122.820 0.028 0.000 1.865 268 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 268 A C 2.542 180.140 177.584 0.024 0.000 1.191 268 A CA 1.791 53.844 52.037 0.028 0.000 0.623 268 A CB -0.882 18.098 19.000 -0.033 0.000 0.826 268 A HN 0.081 nan 8.150 nan 0.000 0.444 269 V N 0.523 120.433 119.914 -0.006 0.000 2.343 269 V HA -0.324 3.796 4.120 -0.001 0.000 0.247 269 V C 2.675 178.763 176.094 -0.009 0.000 1.051 269 V CA 2.134 64.432 62.300 -0.004 0.000 1.036 269 V CB -1.102 30.712 31.823 -0.016 0.000 0.654 269 V HN 0.626 nan 8.190 nan 0.000 0.451 270 Q N 0.313 120.092 119.800 -0.036 0.000 2.077 270 Q HA -0.254 4.085 4.340 -0.001 0.000 0.206 270 Q C 2.479 178.453 176.000 -0.043 0.000 0.989 270 Q CA 2.040 57.770 55.803 -0.123 0.000 0.853 270 Q CB -0.585 28.098 28.738 -0.092 0.000 0.907 270 Q HN 0.669 nan 8.270 nan 0.000 0.418 271 A N 0.911 123.786 122.820 0.092 0.000 1.865 271 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 271 A C 2.472 180.149 177.584 0.155 0.000 1.191 271 A CA 1.686 53.841 52.037 0.197 0.000 0.623 271 A CB -0.919 18.186 19.000 0.175 0.000 0.826 271 A HN 0.205 nan 8.150 nan 0.000 0.444 272 V N -0.407 119.584 119.914 0.127 0.000 2.287 272 V HA -0.250 3.869 4.120 -0.001 0.000 0.248 272 V C 2.586 178.722 176.094 0.069 0.000 1.053 272 V CA 2.127 64.514 62.300 0.145 0.000 1.027 272 V CB -0.783 31.132 31.823 0.153 0.000 0.646 272 V HN 0.387 nan 8.190 nan 0.000 0.447 273 V N -0.597 119.349 119.914 0.053 0.000 2.239 273 V HA -0.239 3.880 4.120 -0.001 0.000 0.242 273 V C 2.231 178.380 176.094 0.091 0.000 1.038 273 V CA 2.243 64.588 62.300 0.074 0.000 1.002 273 V CB -0.841 31.071 31.823 0.148 0.000 0.641 273 V HN 0.611 nan 8.190 nan 0.000 0.449 274 H N -1.318 117.631 119.070 -0.201 0.000 2.384 274 H HA -0.006 4.550 4.556 -0.000 0.000 0.300 274 H C 2.043 177.206 175.328 -0.275 0.000 1.057 274 H CA 1.327 57.184 56.048 -0.318 0.000 1.370 274 H CB 0.232 29.648 29.762 -0.575 0.000 1.417 274 H HN 0.489 nan 8.280 nan 0.000 0.527 275 H N -0.577 118.593 119.070 0.166 0.000 2.622 275 H HA 0.093 4.648 4.556 -0.001 0.000 0.269 275 H C 0.735 176.118 175.328 0.091 0.000 0.977 275 H CA -0.014 56.099 56.048 0.109 0.000 1.179 275 H CB 0.618 30.438 29.762 0.097 0.000 1.458 275 H HN 0.358 nan 8.280 nan 0.000 0.531 276 N N 0.531 119.333 118.700 0.171 0.000 2.994 276 N HA -0.159 4.580 4.740 -0.001 0.000 0.221 276 N C -0.264 175.381 175.510 0.225 0.000 0.900 276 N CA 0.452 53.591 53.050 0.148 0.000 1.008 276 N CB -0.596 37.966 38.487 0.126 0.000 1.053 276 N HN 0.355 nan 8.380 nan 0.000 0.580 277 E N 1.373 121.711 120.200 0.230 0.000 2.467 277 E HA -0.027 4.323 4.350 -0.001 0.000 0.264 277 E C 0.901 177.697 176.600 0.327 0.000 1.020 277 E CA 0.649 57.183 56.400 0.224 0.000 0.945 277 E CB 0.497 30.305 29.700 0.179 0.000 0.942 277 E HN 0.363 nan 8.360 nan 0.000 0.449 278 T N -0.240 114.448 114.554 0.223 0.000 2.813 278 T HA 0.296 4.646 4.350 -0.001 0.000 0.297 278 T C 1.342 176.014 174.700 -0.045 0.000 1.036 278 T CA 0.001 62.137 62.100 0.060 0.000 1.044 278 T CB 1.181 70.004 68.868 -0.074 0.000 0.993 278 T HN 0.410 nan 8.240 nan 0.000 0.535 279 A N 2.431 125.038 122.820 -0.354 0.000 1.892 279 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 279 A C 2.031 179.601 177.584 -0.024 0.000 1.188 279 A CA 2.303 54.260 52.037 -0.133 0.000 0.631 279 A CB -1.235 17.621 19.000 -0.240 0.000 0.822 279 A HN 0.944 nan 8.150 nan 0.000 0.447 280 D N -0.662 119.687 120.400 -0.084 0.000 2.092 280 D HA -0.140 4.500 4.640 -0.001 0.000 0.193 280 D C 2.205 178.536 176.300 0.053 0.000 0.994 280 D CA 1.365 55.349 54.000 -0.028 0.000 0.828 280 D CB -0.430 40.319 40.800 -0.084 0.000 0.963 280 D HN 0.433 nan 8.370 nan 0.000 0.450 281 R N 0.660 121.182 120.500 0.037 0.000 2.096 281 R HA -0.130 4.209 4.340 -0.001 0.000 0.240 281 R C 2.310 178.678 176.300 0.112 0.000 1.139 281 R CA 1.355 57.496 56.100 0.068 0.000 0.952 281 R CB -0.519 29.818 30.300 0.062 0.000 0.854 281 R HN 0.152 nan 8.270 nan 0.000 0.436 282 A N 0.901 123.793 122.820 0.120 0.000 1.869 282 A HA -0.283 4.036 4.320 -0.001 0.000 0.218 282 A C 2.062 179.744 177.584 0.165 0.000 1.203 282 A CA 1.765 53.881 52.037 0.131 0.000 0.638 282 A CB -1.156 17.921 19.000 0.129 0.000 0.831 282 A HN 0.553 nan 8.150 nan 0.000 0.450 283 Y N 0.630 120.965 120.300 0.059 0.000 2.151 283 Y HA -0.284 4.265 4.550 -0.001 0.000 0.284 283 Y C 2.389 178.377 175.900 0.147 0.000 1.166 283 Y CA 2.325 60.490 58.100 0.109 0.000 1.163 283 Y CB -0.173 38.321 38.460 0.058 0.000 0.974 283 Y HN 0.508 nan 8.280 nan 0.000 0.511 284 E N 0.152 120.601 120.200 0.416 0.000 2.051 284 E HA -0.228 4.122 4.350 -0.001 0.000 0.192 284 E C 2.224 178.905 176.600 0.135 0.000 0.991 284 E CA 1.449 58.013 56.400 0.273 0.000 0.799 284 E CB -0.381 29.401 29.700 0.136 0.000 0.748 284 E HN 0.525 nan 8.360 nan 0.000 0.449 285 L N 0.659 121.944 121.223 0.103 0.000 2.275 285 L HA -0.128 4.212 4.340 -0.001 0.000 0.215 285 L C 2.155 179.042 176.870 0.028 0.000 1.119 285 L CA 1.584 56.453 54.840 0.048 0.000 0.790 285 L CB -1.363 40.726 42.059 0.051 0.000 0.919 285 L HN 0.138 nan 8.230 nan 0.000 0.443 286 Y N 1.523 121.766 120.300 -0.096 0.000 2.053 286 Y HA -0.263 4.286 4.550 -0.001 0.000 0.277 286 Y C 2.483 178.250 175.900 -0.220 0.000 1.159 286 Y CA 2.250 60.218 58.100 -0.221 0.000 1.125 286 Y CB -0.842 37.336 38.460 -0.470 0.000 0.969 286 Y HN 0.167 nan 8.280 nan 0.000 0.492 287 L N -0.246 120.689 121.223 -0.481 0.000 2.046 287 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 287 L C 2.963 179.656 176.870 -0.295 0.000 1.077 287 L CA 1.779 56.331 54.840 -0.481 0.000 0.747 287 L CB -0.925 41.069 42.059 -0.108 0.000 0.896 287 L HN 0.397 nan 8.230 nan 0.000 0.432 288 S N -0.281 115.330 115.700 -0.149 0.000 2.372 288 S HA -0.254 4.216 4.470 -0.001 0.000 0.227 288 S C 1.915 176.441 174.600 -0.123 0.000 1.044 288 S CA 1.793 59.934 58.200 -0.098 0.000 1.050 288 S CB -0.215 62.960 63.200 -0.041 0.000 0.901 288 S HN 0.425 nan 8.310 nan 0.000 0.447 289 E N 1.179 121.294 120.200 -0.142 0.000 2.358 289 E HA 0.108 4.457 4.350 -0.001 0.000 0.195 289 E C 0.867 177.384 176.600 -0.138 0.000 1.010 289 E CA 0.293 56.626 56.400 -0.111 0.000 0.856 289 E CB -0.134 29.525 29.700 -0.069 0.000 0.795 289 E HN 0.631 nan 8.360 nan 0.000 0.504 290 K N 0.000 120.243 120.400 -0.262 0.000 2.780 290 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 290 K CA 0.000 56.141 56.287 -0.243 0.000 0.838 290 K CB 0.000 32.139 32.500 -0.601 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543