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 1ok9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQDcGLPPDV PNAQPALEGR TSFPEDTVIT YKcEESFVKI PGEKDSVIcL DATA SEQUENCE KGSQWSDIEE FcNRScEVPT RLNSASLKQP YITQNYFPVG TVVEYEcRPG DATA SEQUENCE YRREPSLSPK LTcLQNLKWS TAVEFcKKKS cPNPGEIRNG QIDVPGGILF DATA SEQUENCE GATISFScNT GYKLFGSTSS FcLISGSSVQ WSDPLPEcRE IYcPAPPQID DATA SEQUENCE NGIIQGERDH YGYRQSVTYA cNKGFTMIGE HSIYcTVNND EGEWSGPPPE DATA SEQUENCE cRGC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 Q N -0.896 118.884 119.800 -0.033 0.000 2.342 2 Q HA 0.730 5.071 4.340 0.000 0.000 0.267 2 Q C -1.097 174.877 176.000 -0.043 0.000 1.038 2 Q CA -0.715 55.069 55.803 -0.032 0.000 0.832 2 Q CB 2.407 31.128 28.738 -0.029 0.000 1.323 2 Q HN 0.123 nan 8.270 nan 0.000 0.448 3 D N 1.052 121.434 120.400 -0.029 0.000 2.377 3 D HA 0.232 4.872 4.640 0.000 0.000 0.245 3 D C -0.568 175.716 176.300 -0.027 0.000 1.196 3 D CA -0.314 53.673 54.000 -0.022 0.000 0.962 3 D CB 0.992 41.791 40.800 -0.001 0.000 1.127 3 D HN 0.540 nan 8.370 nan 0.000 0.471 4 c N 0.641 119.231 118.600 -0.016 0.000 2.370 4 c HA 0.661 5.231 4.570 0.000 0.000 0.354 4 c C 1.371 175.638 174.090 0.295 0.000 1.218 4 c CA -0.427 55.865 56.329 -0.062 0.000 2.154 4 c CB 0.770 42.929 42.510 -0.585 0.000 2.391 4 c HN 0.629 nan 8.230 nan 0.000 0.540 5 G N 1.750 110.753 108.800 0.337 0.000 2.514 5 G HA2 0.410 4.370 3.960 0.000 0.000 0.245 5 G HA3 0.410 4.370 3.960 0.000 0.000 0.245 5 G C -0.286 175.033 174.900 0.699 0.000 1.488 5 G CA -0.569 44.783 45.100 0.420 0.000 1.063 5 G HN 0.724 nan 8.290 nan 0.000 0.557 6 L N 1.967 123.455 121.223 0.443 0.000 2.426 6 L HA 0.229 4.569 4.340 0.000 0.000 0.271 6 L C -1.666 175.198 176.870 -0.010 0.000 1.169 6 L CA -1.448 53.566 54.840 0.289 0.000 0.836 6 L CB 1.004 43.156 42.059 0.155 0.000 1.112 6 L HN 0.268 nan 8.230 nan 0.000 0.465 7 P HA 0.140 nan 4.420 nan 0.000 0.269 7 P C -2.448 174.625 177.300 -0.380 0.000 1.215 7 P CA -1.102 61.385 63.100 -1.021 0.000 0.780 7 P CB -0.406 30.687 31.700 -1.012 0.000 0.898 8 P HA 0.010 nan 4.420 nan 0.000 0.268 8 P C -0.458 176.836 177.300 -0.011 0.000 1.208 8 P CA 0.310 63.362 63.100 -0.080 0.000 0.777 8 P CB 0.116 31.774 31.700 -0.070 0.000 0.875 9 D N 1.826 122.222 120.400 -0.007 0.000 2.316 9 D HA 0.191 4.831 4.640 0.000 0.000 0.245 9 D C -0.963 175.322 176.300 -0.025 0.000 1.171 9 D CA -0.233 53.776 54.000 0.014 0.000 0.856 9 D CB 0.134 40.934 40.800 0.001 0.000 1.090 9 D HN -0.091 nan 8.370 nan 0.000 0.476 10 V N 5.951 125.853 119.914 -0.020 0.000 2.394 10 V HA 0.398 4.518 4.120 0.000 0.000 0.282 10 V C -1.934 174.092 176.094 -0.113 0.000 1.031 10 V CA -1.818 60.409 62.300 -0.121 0.000 0.881 10 V CB 1.329 32.984 31.823 -0.279 0.000 0.982 10 V HN 0.596 nan 8.190 nan 0.000 0.451 11 P HA 0.164 nan 4.420 nan 0.000 0.268 11 P C 0.437 177.528 177.300 -0.349 0.000 1.205 11 P CA 0.205 63.190 63.100 -0.193 0.000 0.771 11 P CB 0.186 31.787 31.700 -0.164 0.000 0.858 12 N N -1.340 117.117 118.700 -0.405 0.000 2.815 12 N HA -0.222 4.519 4.740 0.000 0.000 0.247 12 N C -0.147 175.042 175.510 -0.534 0.000 1.030 12 N CA 1.610 54.235 53.050 -0.709 0.000 0.881 12 N CB -1.483 36.037 38.487 -1.611 0.000 1.134 12 N HN 0.583 nan 8.380 nan 0.000 0.582 13 A N 0.068 122.714 122.820 -0.291 0.000 2.386 13 A HA 0.687 5.007 4.320 0.000 0.000 0.311 13 A C -0.528 177.107 177.584 0.086 0.000 1.068 13 A CA -0.531 51.443 52.037 -0.104 0.000 0.743 13 A CB 1.918 20.874 19.000 -0.073 0.000 1.258 13 A HN 0.017 nan 8.150 nan 0.000 0.429 14 Q N 1.914 121.780 119.800 0.109 0.000 2.330 14 Q HA 0.496 4.837 4.340 0.000 0.000 0.269 14 Q C -2.764 173.199 176.000 -0.063 0.000 1.022 14 Q CA -1.812 54.016 55.803 0.043 0.000 0.796 14 Q CB 2.668 31.406 28.738 -0.001 0.000 1.271 14 Q HN 0.579 nan 8.270 nan 0.000 0.450 15 P HA 0.300 nan 4.420 nan 0.000 0.286 15 P C -1.142 175.969 177.300 -0.315 0.000 1.261 15 P CA -0.553 62.157 63.100 -0.651 0.000 0.821 15 P CB 0.965 32.016 31.700 -1.082 0.000 1.013 16 A N 3.788 126.451 122.820 -0.262 0.000 2.506 16 A HA 0.266 4.586 4.320 0.000 0.000 0.320 16 A C 1.281 178.819 177.584 -0.076 0.000 1.424 16 A CA -0.471 51.494 52.037 -0.119 0.000 1.044 16 A CB -0.847 18.110 19.000 -0.072 0.000 1.140 16 A HN 0.554 nan 8.150 nan 0.000 0.538 17 L N 0.903 122.117 121.223 -0.014 0.000 2.341 17 L HA 0.045 4.385 4.340 0.000 0.000 0.214 17 L C 0.574 177.541 176.870 0.162 0.000 1.115 17 L CA 0.541 55.468 54.840 0.144 0.000 0.820 17 L CB -0.428 41.734 42.059 0.173 0.000 0.944 17 L HN 0.822 nan 8.230 nan 0.000 0.452 18 E N -0.177 120.064 120.200 0.069 0.000 2.442 18 E HA -0.235 4.115 4.350 0.000 0.000 0.256 18 E C 1.043 177.660 176.600 0.029 0.000 1.095 18 E CA 0.247 56.676 56.400 0.049 0.000 0.747 18 E CB -1.570 28.169 29.700 0.065 0.000 1.310 18 E HN 0.682 nan 8.360 nan 0.000 0.396 19 G N 0.147 108.960 108.800 0.022 0.000 2.186 19 G HA2 -0.408 3.552 3.960 0.000 0.000 0.266 19 G HA3 -0.408 3.552 3.960 0.000 0.000 0.266 19 G C 0.410 175.294 174.900 -0.028 0.000 0.982 19 G CA 1.198 46.298 45.100 0.000 0.000 0.670 19 G HN 0.375 nan 8.290 nan 0.000 0.533 20 R N -0.811 119.663 120.500 -0.044 0.000 2.546 20 R HA 0.663 5.003 4.340 0.000 0.000 0.266 20 R C 1.418 177.583 176.300 -0.226 0.000 1.086 20 R CA 0.176 56.159 56.100 -0.196 0.000 1.160 20 R CB 0.548 30.630 30.300 -0.364 0.000 1.138 20 R HN 0.407 nan 8.270 nan 0.000 0.567 21 T N -4.285 110.049 114.554 -0.365 0.000 3.080 21 T HA 0.098 4.448 4.350 0.000 0.000 0.280 21 T C 0.146 174.672 174.700 -0.290 0.000 0.926 21 T CA -0.333 61.647 62.100 -0.200 0.000 0.883 21 T CB 0.521 69.351 68.868 -0.064 0.000 1.194 21 T HN 0.382 nan 8.240 nan 0.000 0.541 22 S N 0.399 115.715 115.700 -0.640 0.000 2.547 22 S HA 0.777 5.247 4.470 0.000 0.000 0.281 22 S C -1.844 172.352 174.600 -0.673 0.000 1.118 22 S CA -0.794 57.168 58.200 -0.397 0.000 0.947 22 S CB 0.848 63.956 63.200 -0.154 0.000 1.053 22 S HN 0.317 nan 8.310 nan 0.000 0.482 23 F N 3.770 123.775 119.950 0.093 0.000 2.556 23 F HA 0.569 5.097 4.527 0.000 0.000 0.314 23 F C -2.300 173.481 175.800 -0.033 0.000 1.106 23 F CA -2.171 55.872 58.000 0.071 0.000 0.911 23 F CB 2.111 41.236 39.000 0.208 0.000 1.190 23 F HN 0.340 nan 8.300 nan 0.000 0.448 24 P HA 0.040 nan 4.420 nan 0.000 0.274 24 P C -0.491 176.800 177.300 -0.015 0.000 1.231 24 P CA -0.326 62.790 63.100 0.028 0.000 0.790 24 P CB 1.034 32.748 31.700 0.025 0.000 0.951 25 E N 1.756 121.917 120.200 -0.065 0.000 2.492 25 E HA -0.166 4.184 4.350 0.000 0.000 0.266 25 E C -0.378 176.184 176.600 -0.063 0.000 1.047 25 E CA 0.410 56.747 56.400 -0.105 0.000 0.968 25 E CB -0.288 29.358 29.700 -0.090 0.000 0.960 25 E HN 0.381 nan 8.360 nan 0.000 0.452 26 D N 1.033 121.388 120.400 -0.075 0.000 3.070 26 D HA -0.125 4.516 4.640 0.000 0.000 0.210 26 D C -0.836 175.469 176.300 0.008 0.000 1.103 26 D CA 1.283 55.267 54.000 -0.028 0.000 0.980 26 D CB -1.726 39.065 40.800 -0.014 0.000 1.100 26 D HN 0.423 nan 8.370 nan 0.000 0.423 27 T N 0.679 115.241 114.554 0.012 0.000 2.780 27 T HA 0.443 4.793 4.350 0.000 0.000 0.294 27 T C 0.486 175.283 174.700 0.162 0.000 0.949 27 T CA -0.318 61.845 62.100 0.105 0.000 1.074 27 T CB 1.868 70.855 68.868 0.199 0.000 0.910 27 T HN -0.148 nan 8.240 nan 0.000 0.501 28 V N 5.769 125.759 119.914 0.127 0.000 2.350 28 V HA 0.396 4.517 4.120 0.000 0.000 0.276 28 V C -0.121 176.005 176.094 0.053 0.000 1.028 28 V CA -0.683 61.682 62.300 0.110 0.000 0.860 28 V CB 0.964 32.822 31.823 0.057 0.000 0.990 28 V HN 0.711 nan 8.190 nan 0.000 0.453 29 I N 4.523 125.089 120.570 -0.006 0.000 2.354 29 I HA 0.423 4.593 4.170 0.000 0.000 0.292 29 I C 0.532 176.549 176.117 -0.166 0.000 0.989 29 I CA 0.529 61.715 61.300 -0.189 0.000 1.188 29 I CB 2.071 39.760 38.000 -0.518 0.000 1.342 29 I HN 0.560 nan 8.210 nan 0.000 0.457 30 T N 5.683 120.143 114.554 -0.157 0.000 2.824 30 T HA 0.505 4.855 4.350 0.000 0.000 0.280 30 T C -0.623 174.005 174.700 -0.120 0.000 0.995 30 T CA -0.365 61.694 62.100 -0.067 0.000 1.009 30 T CB 0.549 69.402 68.868 -0.026 0.000 0.955 30 T HN 0.153 nan 8.240 nan 0.000 0.452 31 Y N 1.170 121.446 120.300 -0.040 0.000 2.376 31 Y HA 0.508 5.058 4.550 0.000 0.000 0.325 31 Y C 0.880 176.896 175.900 0.192 0.000 1.199 31 Y CA -0.855 57.299 58.100 0.091 0.000 1.206 31 Y CB 1.299 39.901 38.460 0.236 0.000 1.229 31 Y HN 0.226 nan 8.280 nan 0.000 0.480 32 K N 1.896 122.464 120.400 0.281 0.000 2.463 32 K HA 0.368 4.688 4.320 0.000 0.000 0.255 32 K C -1.220 175.448 176.600 0.113 0.000 0.942 32 K CA -0.651 55.753 56.287 0.195 0.000 0.814 32 K CB 1.462 34.023 32.500 0.102 0.000 1.122 32 K HN 0.725 nan 8.250 nan 0.000 0.425 33 c N 2.563 121.196 118.600 0.055 0.000 2.597 33 c HA -0.017 4.553 4.570 0.000 0.000 0.412 33 c C 1.243 175.344 174.090 0.020 0.000 1.348 33 c CA -0.031 56.253 56.329 -0.076 0.000 1.769 33 c CB -0.704 41.794 42.510 -0.020 0.000 2.641 33 c HN 0.729 nan 8.230 nan 0.000 0.612 34 E N 0.446 120.632 120.200 -0.023 0.000 2.405 34 E HA 0.112 4.463 4.350 0.000 0.000 0.253 34 E C 0.206 176.946 176.600 0.234 0.000 1.257 34 E CA -0.378 56.069 56.400 0.077 0.000 0.960 34 E CB 0.372 30.077 29.700 0.008 0.000 1.077 34 E HN 0.662 nan 8.360 nan 0.000 0.512 35 E N -0.005 120.303 120.200 0.180 0.000 2.502 35 E HA -0.107 4.244 4.350 0.000 0.000 0.261 35 E C -0.534 176.153 176.600 0.144 0.000 0.974 35 E CA 0.783 57.267 56.400 0.140 0.000 0.936 35 E CB 0.204 29.954 29.700 0.083 0.000 0.926 35 E HN 0.567 nan 8.360 nan 0.000 0.459 36 S N 1.005 116.717 115.700 0.019 0.000 3.361 36 S HA -0.234 4.236 4.470 0.000 0.000 0.288 36 S C -0.450 173.919 174.600 -0.385 0.000 1.269 36 S CA 0.850 58.945 58.200 -0.175 0.000 0.976 36 S CB -1.738 61.304 63.200 -0.264 0.000 1.162 36 S HN 0.469 nan 8.310 nan 0.000 0.643 37 F N 0.575 120.520 119.950 -0.009 0.000 2.518 37 F HA 0.642 5.169 4.527 0.000 0.000 0.323 37 F C 0.055 175.863 175.800 0.014 0.000 1.129 37 F CA -0.864 57.124 58.000 -0.019 0.000 0.920 37 F CB 1.884 40.839 39.000 -0.074 0.000 1.160 37 F HN -0.035 nan 8.300 nan 0.000 0.440 38 V N 4.445 124.499 119.914 0.234 0.000 2.495 38 V HA 0.330 4.450 4.120 0.000 0.000 0.298 38 V C -0.444 175.773 176.094 0.206 0.000 1.031 38 V CA -1.247 61.195 62.300 0.236 0.000 0.871 38 V CB 1.781 33.792 31.823 0.313 0.000 0.988 38 V HN 0.598 nan 8.190 nan 0.000 0.432 39 K N 5.381 125.845 120.400 0.107 0.000 2.472 39 K HA 0.116 4.437 4.320 0.000 0.000 0.280 39 K C -0.317 176.177 176.600 -0.177 0.000 1.028 39 K CA 0.361 56.697 56.287 0.082 0.000 1.045 39 K CB 0.306 32.935 32.500 0.215 0.000 0.902 39 K HN 0.592 nan 8.250 nan 0.000 0.478 40 I N 5.132 125.595 120.570 -0.180 0.000 2.505 40 I HA 0.007 4.177 4.170 0.000 0.000 0.287 40 I C -1.792 174.107 176.117 -0.363 0.000 1.104 40 I CA -1.901 59.104 61.300 -0.491 0.000 1.387 40 I CB 0.248 38.158 38.000 -0.150 0.000 1.404 40 I HN 0.301 nan 8.210 nan 0.000 0.528 41 P HA -0.010 nan 4.420 nan 0.000 0.260 41 P C 0.761 177.977 177.300 -0.140 0.000 1.185 41 P CA 0.762 63.710 63.100 -0.253 0.000 0.763 41 P CB 0.475 32.041 31.700 -0.223 0.000 0.776 42 G N 1.620 110.363 108.800 -0.096 0.000 2.141 42 G HA2 -0.169 3.791 3.960 0.000 0.000 0.231 42 G HA3 -0.169 3.791 3.960 0.000 0.000 0.231 42 G C -0.038 174.824 174.900 -0.063 0.000 0.984 42 G CA -0.427 44.633 45.100 -0.067 0.000 0.660 42 G HN 0.505 nan 8.290 nan 0.000 0.525 43 E N 0.197 120.356 120.200 -0.069 0.000 2.202 43 E HA 0.384 4.734 4.350 0.000 0.000 0.272 43 E C -0.015 176.490 176.600 -0.159 0.000 0.951 43 E CA -0.828 55.533 56.400 -0.065 0.000 0.813 43 E CB 1.425 31.137 29.700 0.021 0.000 1.151 43 E HN 0.241 nan 8.360 nan 0.000 0.398 44 K N 1.914 122.195 120.400 -0.197 0.000 2.378 44 K HA -0.023 4.297 4.320 0.000 0.000 0.288 44 K C 0.180 176.405 176.600 -0.624 0.000 1.057 44 K CA 0.103 56.217 56.287 -0.289 0.000 0.971 44 K CB 0.275 32.654 32.500 -0.200 0.000 0.975 44 K HN 0.396 nan 8.250 nan 0.000 0.475 45 D N 0.743 120.732 120.400 -0.685 0.000 2.363 45 D HA -0.028 4.612 4.640 0.000 0.000 0.214 45 D C 0.085 176.084 176.300 -0.501 0.000 1.093 45 D CA -0.285 53.018 54.000 -1.161 0.000 0.837 45 D CB 0.412 40.780 40.800 -0.720 0.000 0.948 45 D HN 0.252 nan 8.370 nan 0.000 0.507 46 S N -0.808 114.727 115.700 -0.275 0.000 2.638 46 S HA 0.715 5.186 4.470 0.000 0.000 0.274 46 S C -0.730 173.864 174.600 -0.011 0.000 1.157 46 S CA -0.410 57.778 58.200 -0.020 0.000 0.826 46 S CB 1.628 64.816 63.200 -0.021 0.000 1.139 46 S HN 0.413 nan 8.310 nan 0.000 0.474 47 V N -0.577 119.383 119.914 0.075 0.000 3.001 47 V HA 0.850 4.970 4.120 0.000 0.000 0.314 47 V C -1.015 175.226 176.094 0.245 0.000 1.099 47 V CA -0.884 61.491 62.300 0.125 0.000 0.989 47 V CB 1.601 33.482 31.823 0.096 0.000 1.040 47 V HN 0.962 nan 8.190 nan 0.000 0.434 48 I N 1.914 122.672 120.570 0.313 0.000 2.646 48 I HA 0.586 4.756 4.170 0.000 0.000 0.299 48 I C -0.396 175.819 176.117 0.164 0.000 1.036 48 I CA -0.875 60.574 61.300 0.247 0.000 1.074 48 I CB 1.757 39.810 38.000 0.088 0.000 1.258 48 I HN 1.118 nan 8.210 nan 0.000 0.430 49 c N 8.289 126.773 118.600 -0.193 0.000 2.246 49 c HA 0.640 5.211 4.570 0.000 0.000 0.329 49 c C 0.075 173.972 174.090 -0.321 0.000 1.221 49 c CA -0.526 55.397 56.329 -0.678 0.000 1.697 49 c CB -1.572 40.358 42.510 -0.967 0.000 2.312 49 c HN 0.569 nan 8.230 nan 0.000 0.509 50 L N 5.174 126.242 121.223 -0.259 0.000 2.492 50 L HA 0.571 4.911 4.340 0.000 0.000 0.263 50 L C 0.614 177.398 176.870 -0.143 0.000 1.062 50 L CA -0.882 53.872 54.840 -0.145 0.000 0.817 50 L CB 0.187 42.197 42.059 -0.083 0.000 1.441 50 L HN 0.467 nan 8.230 nan 0.000 0.493 51 K N 0.359 120.704 120.400 -0.092 0.000 2.336 51 K HA 0.224 4.544 4.320 0.000 0.000 0.262 51 K C 0.843 177.397 176.600 -0.077 0.000 0.992 51 K CA 0.573 56.814 56.287 -0.076 0.000 0.927 51 K CB -0.112 32.358 32.500 -0.051 0.000 0.956 51 K HN 0.879 nan 8.250 nan 0.000 0.495 52 G N 0.577 109.338 108.800 -0.065 0.000 2.160 52 G HA2 -0.359 3.601 3.960 0.000 0.000 0.251 52 G HA3 -0.359 3.601 3.960 0.000 0.000 0.251 52 G C 0.181 175.038 174.900 -0.071 0.000 1.008 52 G CA 0.770 45.838 45.100 -0.054 0.000 0.724 52 G HN 0.946 nan 8.290 nan 0.000 0.514 53 S N -1.798 113.836 115.700 -0.109 0.000 3.608 53 S HA -0.229 4.242 4.470 0.000 0.000 0.382 53 S C 0.066 174.565 174.600 -0.169 0.000 0.945 53 S CA 2.166 60.276 58.200 -0.149 0.000 1.256 53 S CB -1.078 62.074 63.200 -0.081 0.000 0.913 53 S HN 1.520 nan 8.310 nan 0.000 0.518 54 Q N 0.524 120.191 119.800 -0.221 0.000 2.372 54 Q HA 0.575 4.915 4.340 0.000 0.000 0.273 54 Q C -1.157 174.717 176.000 -0.211 0.000 1.078 54 Q CA -0.842 54.874 55.803 -0.145 0.000 0.806 54 Q CB 1.122 29.829 28.738 -0.052 0.000 1.332 54 Q HN 0.633 nan 8.270 nan 0.000 0.435 55 W N 1.681 122.977 121.300 -0.005 0.000 2.376 55 W HA 0.292 4.952 4.660 0.001 0.000 0.322 55 W C 0.640 177.147 176.519 -0.019 0.000 1.160 55 W CA -0.476 56.859 57.345 -0.018 0.000 1.218 55 W CB 1.454 30.902 29.460 -0.019 0.000 1.205 55 W HN 0.551 nan 8.180 nan 0.000 0.559 56 S N 1.621 117.480 115.700 0.265 0.000 2.573 56 S HA 0.065 4.535 4.470 0.000 0.000 0.277 56 S C -0.027 174.634 174.600 0.102 0.000 1.346 56 S CA -0.863 57.416 58.200 0.132 0.000 1.034 56 S CB 0.683 63.941 63.200 0.095 0.000 0.879 56 S HN 0.388 nan 8.310 nan 0.000 0.528 57 D N 0.651 121.078 120.400 0.045 0.000 2.400 57 D HA 0.377 5.017 4.640 0.000 0.000 0.238 57 D C -0.161 176.118 176.300 -0.034 0.000 1.157 57 D CA 0.306 54.312 54.000 0.009 0.000 0.889 57 D CB 0.677 41.477 40.800 -0.000 0.000 1.199 57 D HN 0.646 nan 8.370 nan 0.000 0.436 58 I N 0.478 121.005 120.570 -0.071 0.000 2.710 58 I HA 0.125 4.296 4.170 0.000 0.000 0.290 58 I C -1.368 174.682 176.117 -0.112 0.000 1.318 58 I CA -0.520 60.699 61.300 -0.135 0.000 1.045 58 I CB 1.762 39.611 38.000 -0.252 0.000 1.307 58 I HN 0.066 nan 8.210 nan 0.000 0.424 59 E N 4.791 124.945 120.200 -0.076 0.000 2.232 59 E HA 0.411 4.761 4.350 0.000 0.000 0.264 59 E C -1.048 175.577 176.600 0.043 0.000 0.973 59 E CA -0.643 55.741 56.400 -0.028 0.000 0.849 59 E CB 1.016 30.709 29.700 -0.013 0.000 1.198 59 E HN 0.450 nan 8.360 nan 0.000 0.407 60 E N 0.928 121.139 120.200 0.019 0.000 2.502 60 E HA -0.012 4.338 4.350 0.000 0.000 0.261 60 E C -0.203 176.461 176.600 0.107 0.000 0.974 60 E CA 0.524 56.928 56.400 0.007 0.000 0.936 60 E CB 0.131 29.794 29.700 -0.062 0.000 0.926 60 E HN 0.438 nan 8.360 nan 0.000 0.459 61 F N -0.391 119.496 119.950 -0.105 0.000 2.837 61 F HA 0.398 4.925 4.527 0.000 0.000 0.328 61 F C -0.676 175.108 175.800 -0.027 0.000 1.173 61 F CA -1.049 56.905 58.000 -0.076 0.000 1.160 61 F CB -0.154 38.785 39.000 -0.103 0.000 1.115 61 F HN 0.132 nan 8.300 nan 0.000 0.512 62 c N 1.144 119.526 118.600 -0.364 0.000 2.441 62 c HA 0.530 5.100 4.570 0.000 0.000 0.318 62 c C -0.344 173.866 174.090 0.200 0.000 1.222 62 c CA -0.661 55.569 56.329 -0.164 0.000 1.474 62 c CB 0.853 43.123 42.510 -0.400 0.000 2.125 62 c HN 0.561 nan 8.230 nan 0.000 0.479 63 N N 1.160 120.076 118.700 0.359 0.000 2.258 63 N HA 0.375 5.116 4.740 0.000 0.000 0.299 63 N C -0.880 174.666 175.510 0.061 0.000 1.047 63 N CA -0.702 52.519 53.050 0.284 0.000 0.814 63 N CB 1.562 40.203 38.487 0.257 0.000 1.413 63 N HN 0.659 nan 8.380 nan 0.000 0.478 64 R N 1.110 121.433 120.500 -0.294 0.000 2.480 64 R HA 0.075 4.415 4.340 0.000 0.000 0.303 64 R C -0.043 176.075 176.300 -0.303 0.000 0.985 64 R CA 0.027 55.764 56.100 -0.606 0.000 1.051 64 R CB 0.081 30.047 30.300 -0.557 0.000 0.935 64 R HN 0.338 nan 8.270 nan 0.000 0.410 65 S N 2.606 118.155 115.700 -0.252 0.000 2.570 65 S HA 0.339 4.809 4.470 0.000 0.000 0.286 65 S C -0.028 174.482 174.600 -0.150 0.000 1.099 65 S CA -0.950 57.147 58.200 -0.171 0.000 0.913 65 S CB 1.467 64.621 63.200 -0.077 0.000 1.085 65 S HN 0.661 nan 8.310 nan 0.000 0.480 66 c N 2.434 120.923 118.600 -0.185 0.000 2.657 66 c HA 0.428 4.998 4.570 0.000 0.000 0.404 66 c C 1.001 175.131 174.090 0.066 0.000 1.291 66 c CA -0.151 56.000 56.329 -0.296 0.000 2.218 66 c CB -0.350 41.572 42.510 -0.979 0.000 2.687 66 c HN 0.990 nan 8.230 nan 0.000 0.634 67 E N 0.300 120.550 120.200 0.082 0.000 2.374 67 E HA 0.276 4.626 4.350 0.000 0.000 0.260 67 E C -0.514 176.313 176.600 0.379 0.000 1.101 67 E CA -0.262 56.276 56.400 0.229 0.000 0.907 67 E CB 0.651 30.441 29.700 0.151 0.000 1.014 67 E HN 0.462 nan 8.360 nan 0.000 0.427 68 V N 4.406 124.516 119.914 0.326 0.000 2.644 68 V HA -0.035 4.085 4.120 0.000 0.000 0.305 68 V C -2.008 174.129 176.094 0.071 0.000 1.053 68 V CA -0.759 61.657 62.300 0.193 0.000 1.186 68 V CB -0.013 31.931 31.823 0.201 0.000 0.895 68 V HN 0.682 nan 8.190 nan 0.000 0.490 69 P HA 0.057 nan 4.420 nan 0.000 0.265 69 P C -0.023 177.200 177.300 -0.128 0.000 1.187 69 P CA 0.177 62.996 63.100 -0.468 0.000 0.766 69 P CB 0.133 31.314 31.700 -0.865 0.000 0.820 70 T N 3.571 118.098 114.554 -0.045 0.000 2.916 70 T HA 0.046 4.396 4.350 0.000 0.000 0.303 70 T C 0.635 175.331 174.700 -0.006 0.000 1.025 70 T CA -0.283 61.818 62.100 0.001 0.000 1.142 70 T CB 0.115 68.993 68.868 0.017 0.000 0.947 70 T HN 0.371 nan 8.240 nan 0.000 0.544 71 R N 2.950 123.454 120.500 0.006 0.000 2.638 71 R HA 0.108 4.448 4.340 0.000 0.000 0.268 71 R C -0.782 175.502 176.300 -0.027 0.000 1.006 71 R CA 0.216 56.322 56.100 0.010 0.000 1.088 71 R CB 0.049 30.354 30.300 0.008 0.000 0.950 71 R HN 0.569 nan 8.270 nan 0.000 0.419 72 L N 3.679 124.876 121.223 -0.043 0.000 2.362 72 L HA 0.281 4.621 4.340 0.000 0.000 0.271 72 L C 0.835 177.608 176.870 -0.161 0.000 1.002 72 L CA -1.084 53.672 54.840 -0.140 0.000 0.818 72 L CB 1.874 43.780 42.059 -0.255 0.000 1.298 72 L HN 0.718 nan 8.230 nan 0.000 0.420 73 N N 0.595 119.173 118.700 -0.205 0.000 2.216 73 N HA -0.112 4.628 4.740 0.000 0.000 0.183 73 N C 1.728 176.892 175.510 -0.576 0.000 1.017 73 N CA 1.480 54.389 53.050 -0.236 0.000 0.861 73 N CB 0.172 38.584 38.487 -0.125 0.000 0.986 73 N HN 0.730 nan 8.380 nan 0.000 0.428 74 S N -0.333 114.923 115.700 -0.739 0.000 2.387 74 S HA 0.243 4.714 4.470 0.000 0.000 0.226 74 S C 0.985 175.202 174.600 -0.637 0.000 1.026 74 S CA 0.506 57.992 58.200 -1.190 0.000 0.972 74 S CB 0.168 62.955 63.200 -0.688 0.000 0.814 74 S HN 0.315 nan 8.310 nan 0.000 0.477 75 A N 0.888 123.508 122.820 -0.333 0.000 2.530 75 A HA 0.821 5.141 4.320 0.000 0.000 0.288 75 A C -0.460 177.193 177.584 0.116 0.000 1.172 75 A CA -0.461 51.557 52.037 -0.030 0.000 0.733 75 A CB 1.350 20.464 19.000 0.190 0.000 1.320 75 A HN 0.604 nan 8.150 nan 0.000 0.419 76 S N -0.743 115.108 115.700 0.252 0.000 2.667 76 S HA 0.709 5.179 4.470 0.000 0.000 0.292 76 S C -1.149 173.548 174.600 0.161 0.000 1.126 76 S CA -0.689 57.639 58.200 0.213 0.000 0.881 76 S CB 1.092 64.341 63.200 0.082 0.000 1.132 76 S HN 0.715 nan 8.310 nan 0.000 0.492 77 L N 2.413 123.591 121.223 -0.075 0.000 2.369 77 L HA 0.358 4.698 4.340 0.000 0.000 0.279 77 L C 0.697 177.508 176.870 -0.098 0.000 1.108 77 L CA 0.274 54.927 54.840 -0.313 0.000 0.852 77 L CB -0.221 41.671 42.059 -0.278 0.000 1.169 77 L HN 0.676 nan 8.230 nan 0.000 0.452 78 K N 2.731 123.104 120.400 -0.045 0.000 2.181 78 K HA 0.080 4.400 4.320 0.000 0.000 0.239 78 K C -0.002 176.545 176.600 -0.089 0.000 1.073 78 K CA -0.556 55.726 56.287 -0.009 0.000 0.839 78 K CB 0.306 32.833 32.500 0.045 0.000 1.116 78 K HN 0.464 nan 8.250 nan 0.000 0.518 79 Q N 1.224 120.923 119.800 -0.168 0.000 2.235 79 Q HA 0.173 4.513 4.340 0.000 0.000 0.250 79 Q C -1.765 173.897 176.000 -0.563 0.000 0.909 79 Q CA -1.538 54.109 55.803 -0.261 0.000 0.910 79 Q CB 1.172 29.817 28.738 -0.156 0.000 1.223 79 Q HN 0.373 nan 8.270 nan 0.000 0.432 80 P HA 0.108 nan 4.420 nan 0.000 0.272 80 P C 0.206 177.382 177.300 -0.207 0.000 1.408 80 P CA 0.155 63.063 63.100 -0.319 0.000 0.996 80 P CB 0.123 31.697 31.700 -0.210 0.000 1.481 81 Y N 0.108 120.415 120.300 0.012 0.000 2.241 81 Y HA -0.151 4.399 4.550 0.000 0.000 0.286 81 Y C 2.306 178.244 175.900 0.063 0.000 1.166 81 Y CA 0.442 58.584 58.100 0.070 0.000 1.203 81 Y CB -1.013 37.416 38.460 -0.052 0.000 0.977 81 Y HN -0.040 nan 8.280 nan 0.000 0.529 82 I N 0.635 121.254 120.570 0.082 0.000 2.916 82 I HA -0.197 3.973 4.170 0.000 0.000 0.267 82 I C 1.418 177.576 176.117 0.068 0.000 1.263 82 I CA 1.663 62.989 61.300 0.043 0.000 1.471 82 I CB -0.050 37.946 38.000 -0.007 0.000 1.089 82 I HN 0.342 nan 8.210 nan 0.000 0.468 83 T N -3.445 111.153 114.554 0.072 0.000 3.043 83 T HA 0.273 4.623 4.350 0.000 0.000 0.272 83 T C 0.622 175.367 174.700 0.077 0.000 0.990 83 T CA -0.393 61.743 62.100 0.060 0.000 0.897 83 T CB 0.082 68.960 68.868 0.017 0.000 1.111 83 T HN 0.249 nan 8.240 nan 0.000 0.529 84 Q N 1.826 121.702 119.800 0.126 0.000 2.256 84 Q HA 0.526 4.867 4.340 0.000 0.000 0.232 84 Q C 0.488 176.485 176.000 -0.006 0.000 0.965 84 Q CA -0.258 55.552 55.803 0.011 0.000 0.908 84 Q CB 0.869 29.564 28.738 -0.072 0.000 1.209 84 Q HN 0.559 nan 8.270 nan 0.000 0.489 85 N N -1.488 117.061 118.700 -0.252 0.000 2.104 85 N HA -0.020 4.720 4.740 0.000 0.000 0.227 85 N C -0.923 174.384 175.510 -0.338 0.000 1.321 85 N CA -0.331 52.660 53.050 -0.099 0.000 0.877 85 N CB 0.260 38.796 38.487 0.082 0.000 1.117 85 N HN 0.496 nan 8.380 nan 0.000 0.486 86 Y N 1.350 121.266 120.300 -0.640 0.000 2.504 86 Y HA 0.419 4.969 4.550 0.000 0.000 0.351 86 Y C -1.130 174.397 175.900 -0.621 0.000 0.988 86 Y CA -0.824 57.021 58.100 -0.424 0.000 1.239 86 Y CB 0.048 38.376 38.460 -0.221 0.000 1.128 86 Y HN -0.070 nan 8.280 nan 0.000 0.525 87 F N 8.448 128.247 119.950 -0.251 0.000 2.622 87 F HA 0.338 4.865 4.527 0.000 0.000 0.338 87 F C -2.286 173.264 175.800 -0.416 0.000 1.334 87 F CA -2.320 55.532 58.000 -0.247 0.000 1.179 87 F CB 0.508 39.542 39.000 0.057 0.000 1.471 87 F HN 0.418 nan 8.300 nan 0.000 0.576 88 P HA 0.001 nan 4.420 nan 0.000 0.271 88 P C 0.235 177.402 177.300 -0.222 0.000 1.233 88 P CA 0.006 62.891 63.100 -0.358 0.000 0.789 88 P CB 1.317 32.785 31.700 -0.387 0.000 0.951 89 V N 1.399 121.198 119.914 -0.192 0.000 2.644 89 V HA 0.165 4.286 4.120 0.000 0.000 0.305 89 V C 1.854 177.880 176.094 -0.113 0.000 1.053 89 V CA 2.304 64.503 62.300 -0.169 0.000 1.186 89 V CB -0.648 31.092 31.823 -0.139 0.000 0.895 89 V HN 1.104 nan 8.190 nan 0.000 0.490 90 G N 3.721 112.460 108.800 -0.101 0.000 2.232 90 G HA2 -0.231 3.729 3.960 0.000 0.000 0.226 90 G HA3 -0.231 3.729 3.960 0.000 0.000 0.226 90 G C 0.390 175.282 174.900 -0.014 0.000 0.996 90 G CA 0.043 45.114 45.100 -0.048 0.000 0.626 90 G HN 0.757 nan 8.290 nan 0.000 0.509 91 T N 1.403 115.951 114.554 -0.011 0.000 2.867 91 T HA 0.423 4.773 4.350 0.000 0.000 0.297 91 T C 0.321 175.111 174.700 0.150 0.000 0.989 91 T CA 0.888 63.038 62.100 0.083 0.000 1.159 91 T CB 1.626 70.594 68.868 0.167 0.000 0.928 91 T HN 1.389 nan 8.240 nan 0.000 0.538 92 V N 5.571 125.529 119.914 0.074 0.000 2.555 92 V HA 0.852 4.973 4.120 0.000 0.000 0.302 92 V C -0.298 175.639 176.094 -0.261 0.000 1.038 92 V CA -0.739 61.558 62.300 -0.005 0.000 0.887 92 V CB 1.592 33.397 31.823 -0.030 0.000 0.991 92 V HN 0.732 nan 8.190 nan 0.000 0.434 93 V N 2.912 122.543 119.914 -0.471 0.000 3.019 93 V HA 0.786 4.906 4.120 0.000 0.000 0.317 93 V C -0.480 175.141 176.094 -0.788 0.000 1.094 93 V CA -0.645 60.976 62.300 -1.131 0.000 1.000 93 V CB 1.757 32.942 31.823 -1.064 0.000 1.060 93 V HN 1.143 nan 8.190 nan 0.000 0.443 94 E N 0.831 120.561 120.200 -0.784 0.000 2.212 94 E HA 0.564 4.914 4.350 0.000 0.000 0.268 94 E C -1.851 174.633 176.600 -0.193 0.000 0.902 94 E CA -0.681 55.578 56.400 -0.236 0.000 0.779 94 E CB 1.895 31.611 29.700 0.026 0.000 1.172 94 E HN 0.744 nan 8.360 nan 0.000 0.409 95 Y N 1.070 121.265 120.300 -0.174 0.000 2.568 95 Y HA 0.320 4.870 4.550 0.000 0.000 0.327 95 Y C -0.074 175.821 175.900 -0.009 0.000 1.163 95 Y CA -0.536 57.520 58.100 -0.073 0.000 1.219 95 Y CB 1.725 40.156 38.460 -0.049 0.000 1.308 95 Y HN 0.514 nan 8.280 nan 0.000 0.503 96 E N 0.222 120.568 120.200 0.243 0.000 2.275 96 E HA 0.443 4.793 4.350 0.000 0.000 0.270 96 E C -1.458 175.246 176.600 0.173 0.000 0.882 96 E CA -0.822 55.676 56.400 0.164 0.000 0.758 96 E CB 1.207 30.962 29.700 0.091 0.000 1.195 96 E HN 0.553 nan 8.360 nan 0.000 0.419 97 c N 2.828 121.521 118.600 0.155 0.000 2.641 97 c HA 0.120 4.690 4.570 0.000 0.000 0.412 97 c C 1.058 175.192 174.090 0.073 0.000 1.312 97 c CA -0.018 56.381 56.329 0.117 0.000 1.838 97 c CB -0.583 42.005 42.510 0.130 0.000 2.682 97 c HN 0.729 nan 8.230 nan 0.000 0.627 98 R N 2.359 122.877 120.500 0.030 0.000 2.603 98 R HA 0.516 4.856 4.340 0.000 0.000 0.231 98 R C -2.476 173.900 176.300 0.127 0.000 1.263 98 R CA -0.933 55.190 56.100 0.037 0.000 1.102 98 R CB 0.640 30.907 30.300 -0.055 0.000 1.527 98 R HN 0.511 nan 8.270 nan 0.000 0.554 99 P HA 0.228 nan 4.420 nan 0.000 0.306 99 P C -1.316 175.933 177.300 -0.085 0.000 1.385 99 P CA -0.535 62.556 63.100 -0.016 0.000 0.915 99 P CB 1.842 33.510 31.700 -0.055 0.000 1.013 100 G N 3.117 111.514 108.800 -0.672 0.000 2.716 100 G HA2 0.543 4.503 3.960 0.000 0.000 0.333 100 G HA3 0.543 4.503 3.960 0.000 0.000 0.333 100 G C -1.337 173.242 174.900 -0.536 0.000 1.168 100 G CA -0.260 44.456 45.100 -0.640 0.000 1.064 100 G HN 0.340 nan 8.290 nan 0.000 0.479 101 Y N 0.572 120.767 120.300 -0.175 0.000 2.536 101 Y HA 0.669 5.219 4.550 -0.000 0.000 0.347 101 Y C 0.416 176.281 175.900 -0.059 0.000 1.000 101 Y CA -1.174 56.879 58.100 -0.079 0.000 1.051 101 Y CB 2.718 41.152 38.460 -0.043 0.000 1.259 101 Y HN 0.501 nan 8.280 nan 0.000 0.468 102 R N 1.554 122.110 120.500 0.094 0.000 2.807 102 R HA 0.528 4.868 4.340 0.000 0.000 0.276 102 R C -0.922 175.427 176.300 0.080 0.000 0.979 102 R CA -0.963 55.170 56.100 0.056 0.000 0.928 102 R CB 1.340 31.643 30.300 0.005 0.000 1.191 102 R HN 0.654 nan 8.270 nan 0.000 0.471 103 R N 1.933 122.480 120.500 0.079 0.000 2.491 103 R HA 0.007 4.347 4.340 0.000 0.000 0.283 103 R C -0.453 175.893 176.300 0.077 0.000 1.072 103 R CA -0.060 56.100 56.100 0.100 0.000 1.048 103 R CB 1.002 31.356 30.300 0.089 0.000 0.983 103 R HN 0.560 nan 8.270 nan 0.000 0.450 104 E N 5.879 126.136 120.200 0.095 0.000 2.206 104 E HA 0.145 4.495 4.350 0.000 0.000 0.244 104 E C -1.546 175.096 176.600 0.069 0.000 1.055 104 E CA -2.167 54.274 56.400 0.069 0.000 0.970 104 E CB 0.565 30.304 29.700 0.065 0.000 1.256 104 E HN 0.249 nan 8.360 nan 0.000 0.456 105 P HA -0.384 nan 4.420 nan 0.000 0.230 105 P C 1.057 178.379 177.300 0.037 0.000 1.150 105 P CA 2.263 65.386 63.100 0.039 0.000 0.933 105 P CB -0.166 31.551 31.700 0.027 0.000 0.785 106 S N -1.502 114.219 115.700 0.035 0.000 2.537 106 S HA -0.008 4.462 4.470 0.000 0.000 0.240 106 S C 1.067 175.689 174.600 0.038 0.000 0.981 106 S CA 0.330 58.548 58.200 0.030 0.000 0.948 106 S CB -0.782 62.433 63.200 0.025 0.000 0.759 106 S HN 0.108 nan 8.310 nan 0.000 0.531 107 L N 1.232 122.490 121.223 0.058 0.000 2.342 107 L HA 0.548 4.888 4.340 0.000 0.000 0.271 107 L C 0.094 177.000 176.870 0.060 0.000 1.008 107 L CA -0.687 54.200 54.840 0.078 0.000 0.818 107 L CB 1.941 44.078 42.059 0.129 0.000 1.296 107 L HN 0.168 nan 8.230 nan 0.000 0.427 108 S N 2.641 118.349 115.700 0.014 0.000 2.525 108 S HA 0.456 4.927 4.470 0.000 0.000 0.278 108 S C -2.078 172.336 174.600 -0.310 0.000 1.234 108 S CA -1.109 57.038 58.200 -0.088 0.000 1.058 108 S CB 1.158 64.312 63.200 -0.076 0.000 0.983 108 S HN 0.461 nan 8.310 nan 0.000 0.495 109 P HA 0.331 nan 4.420 nan 0.000 0.236 109 P C -0.921 175.979 177.300 -0.666 0.000 1.749 109 P CA -0.224 62.194 63.100 -1.138 0.000 0.994 109 P CB -0.261 31.094 31.700 -0.576 0.000 1.599 110 K N 0.476 120.619 120.400 -0.429 0.000 2.316 110 K HA 0.591 4.911 4.320 0.000 0.000 0.251 110 K C -0.652 175.866 176.600 -0.138 0.000 0.934 110 K CA -0.907 55.245 56.287 -0.226 0.000 0.802 110 K CB 2.492 34.896 32.500 -0.160 0.000 1.171 110 K HN 0.076 nan 8.250 nan 0.000 0.426 111 L N 1.457 122.627 121.223 -0.089 0.000 2.362 111 L HA 0.472 4.812 4.340 0.000 0.000 0.271 111 L C -0.501 176.465 176.870 0.159 0.000 1.002 111 L CA -0.598 54.255 54.840 0.022 0.000 0.818 111 L CB 2.469 44.498 42.059 -0.050 0.000 1.298 111 L HN 0.647 nan 8.230 nan 0.000 0.420 112 T N 0.543 115.270 114.554 0.289 0.000 2.912 112 T HA 0.186 4.536 4.350 0.000 0.000 0.288 112 T C -0.791 174.036 174.700 0.211 0.000 1.030 112 T CA -0.339 61.917 62.100 0.260 0.000 1.020 112 T CB 1.815 70.733 68.868 0.083 0.000 1.056 112 T HN 0.583 nan 8.240 nan 0.000 0.480 113 c N 5.336 123.868 118.600 -0.113 0.000 2.256 113 c HA 0.529 5.099 4.570 0.000 0.000 0.333 113 c C -0.028 173.880 174.090 -0.304 0.000 1.183 113 c CA -0.870 55.117 56.329 -0.571 0.000 1.692 113 c CB -2.241 39.862 42.510 -0.679 0.000 2.274 113 c HN 0.581 nan 8.230 nan 0.000 0.509 114 L N 5.135 126.197 121.223 -0.268 0.000 2.464 114 L HA 0.207 4.547 4.340 0.000 0.000 0.264 114 L C 1.621 178.385 176.870 -0.177 0.000 1.199 114 L CA 0.557 55.297 54.840 -0.166 0.000 0.818 114 L CB 0.081 42.069 42.059 -0.119 0.000 1.102 114 L HN 0.739 nan 8.230 nan 0.000 0.473 115 Q N 1.258 120.983 119.800 -0.125 0.000 2.173 115 Q HA -0.247 4.093 4.340 0.000 0.000 0.208 115 Q C 1.256 177.178 176.000 -0.131 0.000 0.989 115 Q CA 2.296 58.029 55.803 -0.116 0.000 0.872 115 Q CB -0.088 28.601 28.738 -0.081 0.000 0.909 115 Q HN 0.799 nan 8.270 nan 0.000 0.420 116 N N -0.077 118.549 118.700 -0.124 0.000 2.575 116 N HA -0.034 4.706 4.740 0.000 0.000 0.192 116 N C -0.398 175.016 175.510 -0.160 0.000 1.200 116 N CA 0.442 53.420 53.050 -0.120 0.000 0.897 116 N CB -0.011 38.421 38.487 -0.092 0.000 0.990 116 N HN 0.183 nan 8.380 nan 0.000 0.449 117 L N -1.700 119.394 121.223 -0.215 0.000 3.598 117 L HA -0.286 4.054 4.340 0.000 0.000 0.422 117 L C -0.952 175.722 176.870 -0.327 0.000 1.262 117 L CA 0.821 55.492 54.840 -0.283 0.000 0.889 117 L CB -2.059 39.857 42.059 -0.240 0.000 1.857 117 L HN 0.513 nan 8.230 nan 0.000 0.858 118 K N -1.512 118.675 120.400 -0.355 0.000 2.512 118 K HA 0.581 4.901 4.320 0.000 0.000 0.263 118 K C -0.972 175.400 176.600 -0.381 0.000 0.966 118 K CA -0.865 55.221 56.287 -0.336 0.000 0.851 118 K CB 1.041 33.457 32.500 -0.140 0.000 1.395 118 K HN 0.038 nan 8.250 nan 0.000 0.440 119 W N 2.138 123.401 121.300 -0.063 0.000 2.272 119 W HA 0.191 4.851 4.660 -0.000 0.000 0.318 119 W C 0.536 177.028 176.519 -0.044 0.000 1.255 119 W CA -0.272 57.035 57.345 -0.064 0.000 1.200 119 W CB 0.871 30.292 29.460 -0.066 0.000 1.170 119 W HN 0.574 nan 8.180 nan 0.000 0.549 120 S N 1.062 116.890 115.700 0.214 0.000 2.553 120 S HA -0.003 4.467 4.470 0.000 0.000 0.271 120 S C 0.315 174.979 174.600 0.106 0.000 1.362 120 S CA -0.678 57.590 58.200 0.112 0.000 1.010 120 S CB -0.177 63.077 63.200 0.090 0.000 0.865 120 S HN 0.474 nan 8.310 nan 0.000 0.543 121 T N 1.381 115.972 114.554 0.062 0.000 2.939 121 T HA 0.363 4.713 4.350 0.000 0.000 0.312 121 T C 0.373 175.107 174.700 0.056 0.000 1.064 121 T CA 0.200 62.329 62.100 0.048 0.000 1.136 121 T CB -0.073 68.813 68.868 0.030 0.000 1.035 121 T HN 0.997 nan 8.240 nan 0.000 0.538 122 A N 2.806 125.648 122.820 0.037 0.000 2.276 122 A HA 0.613 4.933 4.320 0.000 0.000 0.300 122 A C 0.375 177.965 177.584 0.010 0.000 1.235 122 A CA -0.793 51.261 52.037 0.027 0.000 0.867 122 A CB 0.200 19.182 19.000 -0.030 0.000 1.137 122 A HN 1.035 nan 8.150 nan 0.000 0.527 123 V N 0.914 120.866 119.914 0.064 0.000 2.881 123 V HA 0.583 4.703 4.120 0.000 0.000 0.316 123 V C 0.084 176.121 176.094 -0.096 0.000 1.070 123 V CA -0.843 61.475 62.300 0.030 0.000 0.976 123 V CB 1.825 33.707 31.823 0.098 0.000 1.038 123 V HN 0.802 nan 8.190 nan 0.000 0.446 124 E N 3.345 123.473 120.200 -0.120 0.000 2.222 124 E HA 0.079 4.429 4.350 0.000 0.000 0.312 124 E C 0.351 176.854 176.600 -0.161 0.000 1.263 124 E CA 0.136 56.401 56.400 -0.225 0.000 1.356 124 E CB -0.530 29.099 29.700 -0.119 0.000 1.180 124 E HN 0.883 nan 8.360 nan 0.000 0.494 125 F N -1.367 118.553 119.950 -0.051 0.000 2.456 125 F HA 0.093 4.621 4.527 0.001 0.000 0.298 125 F C 0.960 176.753 175.800 -0.013 0.000 1.104 125 F CA -0.654 57.326 58.000 -0.034 0.000 1.435 125 F CB -0.046 38.926 39.000 -0.048 0.000 1.078 125 F HN 0.035 nan 8.300 nan 0.000 0.546 126 c N 4.358 122.768 118.600 -0.318 0.000 2.242 126 c HA 0.384 4.954 4.570 0.000 0.000 0.317 126 c C 0.138 174.226 174.090 -0.004 0.000 1.087 126 c CA -1.414 54.863 56.329 -0.087 0.000 1.535 126 c CB -1.109 41.301 42.510 -0.167 0.000 1.893 126 c HN 0.358 nan 8.230 nan 0.000 0.426 127 K N 2.234 122.670 120.400 0.060 0.000 2.118 127 K HA 0.443 4.763 4.320 0.000 0.000 0.267 127 K C -0.302 176.340 176.600 0.069 0.000 0.991 127 K CA -0.540 55.787 56.287 0.068 0.000 0.916 127 K CB 1.414 33.922 32.500 0.014 0.000 1.041 127 K HN 0.385 nan 8.250 nan 0.000 0.455 128 K N 2.194 122.587 120.400 -0.012 0.000 2.524 128 K HA -0.049 4.271 4.320 0.000 0.000 0.279 128 K C -0.282 176.210 176.600 -0.180 0.000 0.993 128 K CA 0.546 56.675 56.287 -0.264 0.000 1.030 128 K CB 0.420 32.797 32.500 -0.204 0.000 0.891 128 K HN 0.420 nan 8.250 nan 0.000 0.488 129 K N 1.037 121.291 120.400 -0.244 0.000 2.258 129 K HA 0.033 4.353 4.320 0.000 0.000 0.264 129 K C -0.025 176.486 176.600 -0.149 0.000 1.007 129 K CA -0.023 56.159 56.287 -0.175 0.000 0.941 129 K CB 1.075 33.442 32.500 -0.223 0.000 0.966 129 K HN 0.415 nan 8.250 nan 0.000 0.480 130 S N 2.086 117.710 115.700 -0.128 0.000 2.456 130 S HA 0.221 4.691 4.470 0.000 0.000 0.316 130 S C -0.001 174.500 174.600 -0.166 0.000 1.089 130 S CA -0.976 57.146 58.200 -0.130 0.000 1.101 130 S CB 0.386 63.542 63.200 -0.073 0.000 0.995 130 S HN 0.617 nan 8.310 nan 0.000 0.468 131 c N 5.685 124.109 118.600 -0.294 0.000 2.745 131 c HA 0.340 4.910 4.570 0.000 0.000 0.387 131 c C -1.797 172.217 174.090 -0.127 0.000 1.312 131 c CA -0.724 55.355 56.329 -0.418 0.000 2.204 131 c CB -0.497 41.311 42.510 -1.170 0.000 2.686 131 c HN 0.719 nan 8.230 nan 0.000 0.705 132 P HA 0.044 nan 4.420 nan 0.000 0.270 132 P C -0.678 176.829 177.300 0.344 0.000 1.227 132 P CA 0.005 63.199 63.100 0.157 0.000 0.788 132 P CB 0.281 32.092 31.700 0.184 0.000 0.926 133 N N 1.870 120.700 118.700 0.217 0.000 2.468 133 N HA 0.044 4.784 4.740 0.000 0.000 0.265 133 N C -1.417 174.198 175.510 0.174 0.000 1.199 133 N CA -1.141 52.026 53.050 0.194 0.000 0.928 133 N CB -0.332 38.213 38.487 0.097 0.000 1.059 133 N HN 0.192 nan 8.380 nan 0.000 0.467 134 P HA -0.048 nan 4.420 nan 0.000 0.217 134 P C 0.582 177.828 177.300 -0.090 0.000 1.158 134 P CA 1.999 65.026 63.100 -0.121 0.000 0.887 134 P CB -0.191 31.412 31.700 -0.162 0.000 0.792 135 G N -1.724 107.050 108.800 -0.043 0.000 2.785 135 G HA2 -0.111 3.849 3.960 0.000 0.000 0.218 135 G HA3 -0.111 3.849 3.960 0.000 0.000 0.218 135 G C -0.962 173.901 174.900 -0.061 0.000 1.251 135 G CA 0.032 45.103 45.100 -0.048 0.000 1.129 135 G HN 0.503 nan 8.290 nan 0.000 0.573 136 E N -0.344 119.804 120.200 -0.086 0.000 2.400 136 E HA 0.468 4.818 4.350 0.000 0.000 0.285 136 E C -1.445 175.083 176.600 -0.119 0.000 1.005 136 E CA -0.669 55.678 56.400 -0.087 0.000 0.816 136 E CB 1.583 31.244 29.700 -0.064 0.000 1.220 136 E HN 0.647 nan 8.360 nan 0.000 0.426 137 I N 3.543 124.036 120.570 -0.128 0.000 2.312 137 I HA 0.360 4.530 4.170 0.000 0.000 0.290 137 I C 0.574 176.596 176.117 -0.158 0.000 1.008 137 I CA -0.769 60.437 61.300 -0.158 0.000 1.226 137 I CB 1.137 39.034 38.000 -0.172 0.000 1.371 137 I HN 0.334 nan 8.210 nan 0.000 0.468 138 R N 7.395 127.797 120.500 -0.164 0.000 2.473 138 R HA -0.024 4.316 4.340 0.000 0.000 0.315 138 R C 0.195 176.307 176.300 -0.312 0.000 0.972 138 R CA 0.442 56.428 56.100 -0.189 0.000 1.047 138 R CB -0.025 30.180 30.300 -0.158 0.000 0.932 138 R HN 0.749 nan 8.270 nan 0.000 0.411 139 N N 1.686 120.180 118.700 -0.344 0.000 2.735 139 N HA -0.172 4.569 4.740 0.000 0.000 0.248 139 N C -0.526 174.732 175.510 -0.420 0.000 1.083 139 N CA 1.461 54.176 53.050 -0.559 0.000 0.703 139 N CB -1.100 36.528 38.487 -1.432 0.000 1.005 139 N HN 0.823 nan 8.380 nan 0.000 0.550 140 G N -1.070 107.592 108.800 -0.229 0.000 2.687 140 G HA2 0.684 4.644 3.960 0.000 0.000 0.291 140 G HA3 0.684 4.644 3.960 0.000 0.000 0.291 140 G C -1.529 173.321 174.900 -0.083 0.000 1.420 140 G CA -0.543 44.472 45.100 -0.142 0.000 0.796 140 G HN 0.036 nan 8.290 nan 0.000 0.485 141 Q N -0.646 119.131 119.800 -0.037 0.000 2.379 141 Q HA 0.494 4.834 4.340 0.000 0.000 0.278 141 Q C -1.184 174.842 176.000 0.044 0.000 1.068 141 Q CA -0.691 55.104 55.803 -0.012 0.000 0.816 141 Q CB 3.169 31.898 28.738 -0.016 0.000 1.387 141 Q HN 0.475 nan 8.270 nan 0.000 0.413 142 I N 0.962 121.557 120.570 0.042 0.000 2.404 142 I HA 0.295 4.465 4.170 0.000 0.000 0.293 142 I C -0.783 175.331 176.117 -0.005 0.000 0.992 142 I CA -0.622 60.730 61.300 0.087 0.000 1.149 142 I CB 1.784 39.837 38.000 0.089 0.000 1.315 142 I HN 0.562 nan 8.210 nan 0.000 0.446 143 D N 5.450 125.813 120.400 -0.062 0.000 2.349 143 D HA 0.364 5.004 4.640 0.000 0.000 0.232 143 D C -0.946 175.297 176.300 -0.095 0.000 1.071 143 D CA -0.269 53.686 54.000 -0.075 0.000 0.832 143 D CB 1.597 42.348 40.800 -0.080 0.000 1.086 143 D HN 0.136 nan 8.370 nan 0.000 0.504 144 V N 7.495 127.375 119.914 -0.056 0.000 2.220 144 V HA 0.223 4.343 4.120 0.000 0.000 0.265 144 V C -1.077 175.000 176.094 -0.029 0.000 1.078 144 V CA -0.965 61.313 62.300 -0.038 0.000 0.872 144 V CB 0.766 32.587 31.823 -0.002 0.000 1.121 144 V HN 0.654 nan 8.190 nan 0.000 0.460 145 P HA -0.022 nan 4.420 nan 0.000 0.215 145 P C 0.854 178.138 177.300 -0.028 0.000 1.157 145 P CA 1.156 64.236 63.100 -0.035 0.000 0.863 145 P CB 0.426 32.101 31.700 -0.042 0.000 0.787 146 G N -0.915 107.868 108.800 -0.029 0.000 4.519 146 G HA2 0.519 4.479 3.960 0.000 0.000 0.336 146 G HA3 0.519 4.479 3.960 0.000 0.000 0.336 146 G C 0.379 175.263 174.900 -0.027 0.000 1.491 146 G CA 0.087 45.168 45.100 -0.032 0.000 1.008 146 G HN 0.465 nan 8.290 nan 0.000 0.515 147 G N 1.214 110.010 108.800 -0.008 0.000 2.707 147 G HA2 -0.170 3.790 3.960 0.000 0.000 0.279 147 G HA3 -0.170 3.790 3.960 0.000 0.000 0.279 147 G C 0.716 175.642 174.900 0.044 0.000 1.345 147 G CA 0.272 45.377 45.100 0.008 0.000 0.912 147 G HN 1.640 nan 8.290 nan 0.000 0.563 148 I N -2.677 117.928 120.570 0.058 0.000 3.326 148 I HA 0.517 4.687 4.170 0.000 0.000 0.336 148 I C 0.516 176.577 176.117 -0.095 0.000 1.543 148 I CA -0.753 60.617 61.300 0.117 0.000 1.013 148 I CB -0.215 37.987 38.000 0.337 0.000 1.468 148 I HN 0.347 nan 8.210 nan 0.000 0.515 149 L N 0.864 122.015 121.223 -0.119 0.000 2.482 149 L HA 0.303 4.643 4.340 0.000 0.000 0.242 149 L C 0.150 176.891 176.870 -0.215 0.000 1.210 149 L CA -0.429 54.319 54.840 -0.152 0.000 0.819 149 L CB 0.902 42.889 42.059 -0.120 0.000 1.203 149 L HN 0.324 nan 8.230 nan 0.000 0.495 150 F N 0.672 120.416 119.950 -0.343 0.000 2.538 150 F HA 0.264 4.791 4.527 0.001 0.000 0.382 150 F C 0.915 176.522 175.800 -0.322 0.000 1.069 150 F CA 0.897 58.679 58.000 -0.364 0.000 1.138 150 F CB 0.036 38.798 39.000 -0.397 0.000 1.068 150 F HN 0.619 nan 8.300 nan 0.000 0.556 151 G N 3.494 111.849 108.800 -0.742 0.000 2.231 151 G HA2 -0.129 3.831 3.960 0.000 0.000 0.206 151 G HA3 -0.129 3.831 3.960 0.000 0.000 0.206 151 G C 0.270 174.596 174.900 -0.956 0.000 0.996 151 G CA -0.245 44.320 45.100 -0.891 0.000 0.645 151 G HN 1.186 nan 8.290 nan 0.000 0.498 152 A N 0.002 122.422 122.820 -0.667 0.000 2.386 152 A HA 0.674 4.995 4.320 0.000 0.000 0.246 152 A C 0.535 177.840 177.584 -0.465 0.000 1.089 152 A CA 1.497 53.282 52.037 -0.421 0.000 0.790 152 A CB 0.332 19.223 19.000 -0.182 0.000 1.042 152 A HN 0.951 nan 8.150 nan 0.000 0.497 153 T N 0.921 115.375 114.554 -0.167 0.000 2.886 153 T HA 0.567 4.917 4.350 0.000 0.000 0.292 153 T C -0.291 174.387 174.700 -0.036 0.000 1.012 153 T CA -0.061 62.018 62.100 -0.035 0.000 0.982 153 T CB 0.937 69.823 68.868 0.029 0.000 1.018 153 T HN 0.820 nan 8.240 nan 0.000 0.451 154 I N -0.186 120.313 120.570 -0.119 0.000 2.689 154 I HA 0.889 5.060 4.170 0.000 0.000 0.299 154 I C -0.240 175.508 176.117 -0.615 0.000 1.059 154 I CA -0.931 60.177 61.300 -0.321 0.000 1.055 154 I CB 2.431 40.181 38.000 -0.418 0.000 1.243 154 I HN 0.635 nan 8.210 nan 0.000 0.425 155 S N 3.355 118.701 115.700 -0.589 0.000 2.607 155 S HA 0.768 5.239 4.470 0.000 0.000 0.303 155 S C -0.935 173.240 174.600 -0.709 0.000 1.086 155 S CA -0.692 57.101 58.200 -0.678 0.000 0.995 155 S CB 1.461 64.481 63.200 -0.300 0.000 1.084 155 S HN 0.566 nan 8.310 nan 0.000 0.507 156 F N 0.977 120.877 119.950 -0.084 0.000 2.540 156 F HA 0.685 5.213 4.527 0.001 0.000 0.317 156 F C 0.552 176.304 175.800 -0.079 0.000 1.104 156 F CA -0.743 57.201 58.000 -0.092 0.000 0.913 156 F CB 2.422 41.364 39.000 -0.098 0.000 1.170 156 F HN 0.833 nan 8.300 nan 0.000 0.450 157 S N 0.807 116.567 115.700 0.101 0.000 2.634 157 S HA 0.746 5.216 4.470 0.000 0.000 0.296 157 S C -1.467 173.129 174.600 -0.006 0.000 1.104 157 S CA -0.755 57.457 58.200 0.021 0.000 0.920 157 S CB 1.813 65.009 63.200 -0.007 0.000 1.111 157 S HN 0.698 nan 8.310 nan 0.000 0.493 158 c N 2.293 120.876 118.600 -0.028 0.000 2.301 158 c HA 0.509 5.080 4.570 0.000 0.000 0.323 158 c C 0.648 174.731 174.090 -0.011 0.000 1.265 158 c CA -0.675 55.634 56.329 -0.035 0.000 1.503 158 c CB -0.595 41.892 42.510 -0.039 0.000 2.195 158 c HN 1.053 nan 8.230 nan 0.000 0.477 159 N N 1.842 120.543 118.700 0.003 0.000 2.265 159 N HA 0.014 4.754 4.740 0.000 0.000 0.231 159 N C 0.157 175.701 175.510 0.057 0.000 1.266 159 N CA 0.521 53.599 53.050 0.046 0.000 0.862 159 N CB 0.480 39.015 38.487 0.080 0.000 1.100 159 N HN 0.680 nan 8.380 nan 0.000 0.439 160 T N 0.531 115.045 114.554 -0.066 0.000 2.905 160 T HA 0.228 4.578 4.350 0.000 0.000 0.299 160 T C 1.423 175.872 174.700 -0.419 0.000 1.024 160 T CA 0.364 62.277 62.100 -0.311 0.000 1.151 160 T CB 0.436 69.031 68.868 -0.456 0.000 0.987 160 T HN 0.830 nan 8.240 nan 0.000 0.535 161 G N 1.616 110.089 108.800 -0.545 0.000 2.176 161 G HA2 -0.207 3.753 3.960 0.000 0.000 0.232 161 G HA3 -0.207 3.753 3.960 0.000 0.000 0.232 161 G C -0.224 174.297 174.900 -0.632 0.000 0.986 161 G CA -0.397 44.369 45.100 -0.555 0.000 0.643 161 G HN 0.751 nan 8.290 nan 0.000 0.522 162 Y N 0.025 120.205 120.300 -0.199 0.000 2.446 162 Y HA 0.687 5.237 4.550 0.000 0.000 0.345 162 Y C 0.327 176.112 175.900 -0.191 0.000 0.984 162 Y CA -0.964 57.032 58.100 -0.172 0.000 1.058 162 Y CB 1.896 40.274 38.460 -0.135 0.000 1.220 162 Y HN 0.061 nan 8.280 nan 0.000 0.455 163 K N 3.220 123.583 120.400 -0.062 0.000 2.206 163 K HA 0.475 4.795 4.320 0.000 0.000 0.264 163 K C -1.201 175.198 176.600 -0.335 0.000 0.967 163 K CA -0.755 55.384 56.287 -0.246 0.000 0.844 163 K CB 1.159 33.436 32.500 -0.372 0.000 1.099 163 K HN 0.761 nan 8.250 nan 0.000 0.441 164 L N 4.500 125.534 121.223 -0.315 0.000 2.410 164 L HA 0.293 4.633 4.340 0.000 0.000 0.273 164 L C -1.356 175.282 176.870 -0.386 0.000 1.152 164 L CA -0.017 54.682 54.840 -0.236 0.000 0.855 164 L CB 0.172 42.161 42.059 -0.116 0.000 1.129 164 L HN 0.556 nan 8.230 nan 0.000 0.463 165 F N 4.812 124.752 119.950 -0.017 0.000 2.500 165 F HA 0.734 5.261 4.527 0.000 0.000 0.349 165 F C 0.559 176.344 175.800 -0.026 0.000 1.127 165 F CA -0.001 57.990 58.000 -0.016 0.000 0.998 165 F CB 1.338 40.327 39.000 -0.018 0.000 1.237 165 F HN 0.679 nan 8.300 nan 0.000 0.439 166 G N 1.078 109.989 108.800 0.185 0.000 2.260 166 G HA2 0.109 4.069 3.960 0.000 0.000 0.250 166 G HA3 0.109 4.069 3.960 0.000 0.000 0.250 166 G C -1.220 173.736 174.900 0.094 0.000 1.340 166 G CA -0.825 44.335 45.100 0.100 0.000 1.056 166 G HN 0.501 nan 8.290 nan 0.000 0.471 167 S N 0.122 115.878 115.700 0.093 0.000 2.549 167 S HA 0.440 4.910 4.470 0.000 0.000 0.279 167 S C 1.485 176.254 174.600 0.281 0.000 1.321 167 S CA 0.571 58.869 58.200 0.163 0.000 1.054 167 S CB 1.410 64.728 63.200 0.197 0.000 0.899 167 S HN 1.542 nan 8.310 nan 0.000 0.497 168 T N -1.567 113.115 114.554 0.213 0.000 3.081 168 T HA 0.249 4.600 4.350 0.000 0.000 0.250 168 T C 0.647 175.359 174.700 0.019 0.000 1.100 168 T CA 0.245 62.453 62.100 0.181 0.000 1.038 168 T CB -0.370 68.530 68.868 0.054 0.000 0.962 168 T HN 0.758 nan 8.240 nan 0.000 0.516 169 S N -0.654 115.038 115.700 -0.012 0.000 2.672 169 S HA 0.735 5.205 4.470 0.000 0.000 0.271 169 S C -1.148 173.410 174.600 -0.070 0.000 1.171 169 S CA -0.788 57.171 58.200 -0.402 0.000 0.817 169 S CB 1.882 64.957 63.200 -0.208 0.000 1.150 169 S HN 0.244 nan 8.310 nan 0.000 0.478 170 S N -0.347 115.284 115.700 -0.115 0.000 2.537 170 S HA 0.720 5.191 4.470 0.000 0.000 0.271 170 S C -2.203 172.633 174.600 0.393 0.000 1.148 170 S CA -0.644 57.689 58.200 0.221 0.000 0.868 170 S CB 1.101 64.478 63.200 0.295 0.000 1.115 170 S HN 0.798 nan 8.310 nan 0.000 0.461 171 F N 2.935 123.102 119.950 0.363 0.000 2.520 171 F HA 0.542 5.069 4.527 0.000 0.000 0.322 171 F C 0.177 176.138 175.800 0.268 0.000 1.103 171 F CA -0.711 57.467 58.000 0.298 0.000 0.926 171 F CB 1.382 40.461 39.000 0.132 0.000 1.154 171 F HN 0.676 nan 8.300 nan 0.000 0.453 172 c N 8.599 127.028 118.600 -0.285 0.000 2.485 172 c HA 0.473 5.043 4.570 0.000 0.000 0.408 172 c C -0.138 173.976 174.090 0.040 0.000 1.034 172 c CA -0.702 55.353 56.329 -0.457 0.000 1.267 172 c CB -2.694 39.327 42.510 -0.814 0.000 1.703 172 c HN 0.608 nan 8.230 nan 0.000 0.530 173 L N 5.032 126.421 121.223 0.277 0.000 2.456 173 L HA 0.456 4.797 4.340 0.000 0.000 0.257 173 L C 0.517 177.510 176.870 0.205 0.000 1.162 173 L CA 0.125 55.198 54.840 0.388 0.000 0.808 173 L CB 0.681 42.907 42.059 0.279 0.000 1.136 173 L HN 0.591 nan 8.230 nan 0.000 0.466 174 I N 0.056 120.737 120.570 0.186 0.000 2.353 174 I HA 0.451 4.622 4.170 0.000 0.000 0.293 174 I C -0.246 175.859 176.117 -0.019 0.000 0.992 174 I CA 0.079 61.333 61.300 -0.077 0.000 1.268 174 I CB 1.324 39.177 38.000 -0.245 0.000 1.387 174 I HN 0.573 nan 8.210 nan 0.000 0.478 175 S N 6.111 121.781 115.700 -0.051 0.000 2.524 175 S HA 0.657 5.127 4.470 0.000 0.000 0.227 175 S C 0.210 174.791 174.600 -0.032 0.000 1.304 175 S CA 0.268 58.456 58.200 -0.019 0.000 1.185 175 S CB 0.207 63.408 63.200 0.001 0.000 1.104 175 S HN 1.550 nan 8.310 nan 0.000 0.475 176 G N 4.328 113.111 108.800 -0.029 0.000 2.574 176 G HA2 -0.393 3.567 3.960 0.000 0.000 0.301 176 G HA3 -0.393 3.567 3.960 0.000 0.000 0.301 176 G C 1.245 176.120 174.900 -0.042 0.000 1.166 176 G CA 0.862 45.947 45.100 -0.026 0.000 0.971 176 G HN 1.675 nan 8.290 nan 0.000 0.542 177 S N 0.320 115.998 115.700 -0.036 0.000 2.355 177 S HA 0.236 4.706 4.470 0.000 0.000 0.222 177 S C 1.707 176.270 174.600 -0.062 0.000 1.031 177 S CA 2.119 60.295 58.200 -0.040 0.000 0.993 177 S CB -0.540 62.644 63.200 -0.027 0.000 0.859 177 S HN 2.086 nan 8.310 nan 0.000 0.453 178 S N 1.128 116.786 115.700 -0.070 0.000 2.786 178 S HA 0.777 5.248 4.470 0.000 0.000 0.302 178 S C -0.315 174.203 174.600 -0.137 0.000 1.080 178 S CA -0.349 57.792 58.200 -0.097 0.000 0.925 178 S CB 0.945 64.101 63.200 -0.073 0.000 1.325 178 S HN 0.863 nan 8.310 nan 0.000 0.576 179 V N -0.382 119.438 119.914 -0.157 0.000 2.769 179 V HA 0.894 5.014 4.120 0.000 0.000 0.312 179 V C -1.156 174.838 176.094 -0.166 0.000 1.061 179 V CA -0.831 61.356 62.300 -0.188 0.000 0.931 179 V CB 0.691 32.355 31.823 -0.265 0.000 1.010 179 V HN 1.189 nan 8.190 nan 0.000 0.433 180 Q N 1.930 121.643 119.800 -0.144 0.000 2.501 180 Q HA 0.610 4.950 4.340 0.000 0.000 0.288 180 Q C -1.679 174.257 176.000 -0.107 0.000 1.051 180 Q CA -0.847 54.886 55.803 -0.118 0.000 0.788 180 Q CB 1.761 30.502 28.738 0.006 0.000 1.469 180 Q HN 0.751 nan 8.270 nan 0.000 0.416 181 W N 1.597 122.943 121.300 0.078 0.000 2.266 181 W HA 0.213 4.873 4.660 -0.000 0.000 0.317 181 W C 1.640 178.235 176.519 0.127 0.000 1.310 181 W CA 0.456 57.865 57.345 0.107 0.000 1.207 181 W CB 1.457 30.979 29.460 0.103 0.000 1.199 181 W HN 0.989 nan 8.180 nan 0.000 0.544 182 S N 1.536 117.510 115.700 0.455 0.000 2.354 182 S HA -0.198 4.272 4.470 0.000 0.000 0.219 182 S C 0.121 174.874 174.600 0.255 0.000 1.035 182 S CA 1.265 59.654 58.200 0.315 0.000 1.037 182 S CB -0.454 62.940 63.200 0.324 0.000 0.956 182 S HN 0.510 nan 8.310 nan 0.000 0.428 183 D N 2.843 123.411 120.400 0.280 0.000 2.228 183 D HA 0.597 5.238 4.640 0.000 0.000 0.247 183 D C -2.598 173.808 176.300 0.177 0.000 0.995 183 D CA -1.781 52.343 54.000 0.206 0.000 0.903 183 D CB 1.273 42.198 40.800 0.207 0.000 1.205 183 D HN 0.274 nan 8.370 nan 0.000 0.459 184 P HA 0.194 nan 4.420 nan 0.000 0.278 184 P C -0.638 176.561 177.300 -0.169 0.000 1.258 184 P CA -0.741 62.353 63.100 -0.010 0.000 0.811 184 P CB 0.739 32.435 31.700 -0.006 0.000 1.063 185 L N 3.451 124.495 121.223 -0.299 0.000 2.513 185 L HA 0.142 4.482 4.340 0.000 0.000 0.272 185 L C -1.377 175.263 176.870 -0.384 0.000 1.187 185 L CA -0.589 53.919 54.840 -0.554 0.000 0.895 185 L CB -1.021 40.780 42.059 -0.430 0.000 1.147 185 L HN 0.388 nan 8.230 nan 0.000 0.483 186 P HA 0.133 nan 4.420 nan 0.000 0.293 186 P C -1.179 176.024 177.300 -0.162 0.000 1.298 186 P CA -0.564 62.417 63.100 -0.198 0.000 0.757 186 P CB 0.512 32.130 31.700 -0.137 0.000 1.262 187 E N -1.124 119.042 120.200 -0.057 0.000 2.246 187 E HA 0.343 4.694 4.350 0.000 0.000 0.266 187 E C -1.499 175.090 176.600 -0.018 0.000 0.880 187 E CA -0.813 55.560 56.400 -0.045 0.000 0.762 187 E CB 0.910 30.609 29.700 -0.003 0.000 1.180 187 E HN 0.234 nan 8.360 nan 0.000 0.416 188 c N 5.613 124.157 118.600 -0.094 0.000 2.192 188 c HA 0.363 4.933 4.570 0.000 0.000 0.337 188 c C 0.367 174.418 174.090 -0.065 0.000 1.103 188 c CA -0.513 55.746 56.329 -0.117 0.000 1.581 188 c CB -1.334 41.018 42.510 -0.264 0.000 2.070 188 c HN 0.545 nan 8.230 nan 0.000 0.485 189 R N 1.895 122.472 120.500 0.129 0.000 2.500 189 R HA 0.265 4.605 4.340 0.000 0.000 0.275 189 R C 0.245 176.787 176.300 0.404 0.000 1.051 189 R CA -0.320 55.916 56.100 0.227 0.000 1.088 189 R CB 1.050 31.502 30.300 0.253 0.000 1.063 189 R HN 0.690 nan 8.270 nan 0.000 0.511 190 E N 2.861 123.209 120.200 0.247 0.000 2.257 190 E HA 0.081 4.431 4.350 0.000 0.000 0.278 190 E C -0.355 175.930 176.600 -0.524 0.000 1.049 190 E CA -0.340 55.880 56.400 -0.299 0.000 0.876 190 E CB 0.550 30.021 29.700 -0.380 0.000 1.035 190 E HN 0.326 nan 8.360 nan 0.000 0.419 191 I N 4.271 124.537 120.570 -0.508 0.000 2.696 191 I HA 0.020 4.190 4.170 0.000 0.000 0.284 191 I C -0.464 175.388 176.117 -0.442 0.000 1.129 191 I CA 0.045 61.131 61.300 -0.357 0.000 1.410 191 I CB 0.261 38.108 38.000 -0.254 0.000 1.399 191 I HN 0.470 nan 8.210 nan 0.000 0.579 192 Y N 3.535 123.786 120.300 -0.082 0.000 2.446 192 Y HA 0.383 4.933 4.550 0.000 0.000 0.345 192 Y C -0.104 175.737 175.900 -0.098 0.000 0.984 192 Y CA -1.077 56.985 58.100 -0.064 0.000 1.058 192 Y CB 1.740 40.194 38.460 -0.011 0.000 1.220 192 Y HN 0.483 nan 8.280 nan 0.000 0.455 193 c N 6.324 124.949 118.600 0.042 0.000 2.452 193 c HA 0.404 4.974 4.570 0.000 0.000 0.379 193 c C -1.832 172.264 174.090 0.009 0.000 1.275 193 c CA -1.463 54.735 56.329 -0.218 0.000 2.056 193 c CB 0.021 42.034 42.510 -0.829 0.000 2.506 193 c HN 0.536 nan 8.230 nan 0.000 0.560 194 P HA 0.082 nan 4.420 nan 0.000 0.266 194 P C -0.451 177.077 177.300 0.380 0.000 1.193 194 P CA 0.257 63.469 63.100 0.187 0.000 0.770 194 P CB 0.399 32.201 31.700 0.170 0.000 0.836 195 A N 5.186 128.179 122.820 0.289 0.000 2.583 195 A HA 0.108 4.428 4.320 0.000 0.000 0.249 195 A C -1.537 176.210 177.584 0.271 0.000 1.035 195 A CA -0.662 51.547 52.037 0.287 0.000 0.777 195 A CB -1.492 17.602 19.000 0.157 0.000 0.942 195 A HN 0.455 nan 8.150 nan 0.000 0.516 196 P HA 0.093 nan 4.420 nan 0.000 0.261 196 P C -2.398 174.751 177.300 -0.252 0.000 1.183 196 P CA -0.718 62.113 63.100 -0.448 0.000 0.761 196 P CB -0.243 30.957 31.700 -0.834 0.000 0.785 197 P HA -0.009 nan 4.420 nan 0.000 0.267 197 P C -0.309 176.967 177.300 -0.041 0.000 1.201 197 P CA 0.461 63.493 63.100 -0.114 0.000 0.775 197 P CB 0.606 32.222 31.700 -0.141 0.000 0.854 198 Q N 1.245 121.028 119.800 -0.030 0.000 2.266 198 Q HA 0.542 4.882 4.340 0.000 0.000 0.261 198 Q C 0.246 176.204 176.000 -0.071 0.000 0.985 198 Q CA -0.839 54.966 55.803 0.003 0.000 0.873 198 Q CB 2.154 30.887 28.738 -0.008 0.000 1.306 198 Q HN 0.533 nan 8.270 nan 0.000 0.447 199 I N -1.980 118.532 120.570 -0.097 0.000 2.648 199 I HA 0.473 4.644 4.170 0.000 0.000 0.304 199 I C -0.563 175.466 176.117 -0.145 0.000 1.009 199 I CA -1.035 60.158 61.300 -0.178 0.000 1.114 199 I CB 1.694 39.500 38.000 -0.323 0.000 1.293 199 I HN 0.217 nan 8.210 nan 0.000 0.449 200 D N 4.100 124.408 120.400 -0.154 0.000 2.351 200 D HA 0.151 4.791 4.640 0.000 0.000 0.251 200 D C 0.045 176.188 176.300 -0.263 0.000 1.137 200 D CA 0.678 54.581 54.000 -0.162 0.000 0.879 200 D CB 0.305 41.032 40.800 -0.122 0.000 1.181 200 D HN 0.664 nan 8.370 nan 0.000 0.448 201 N N 1.146 119.652 118.700 -0.323 0.000 2.747 201 N HA -0.137 4.603 4.740 0.000 0.000 0.249 201 N C 0.137 175.364 175.510 -0.473 0.000 1.107 201 N CA 1.250 53.942 53.050 -0.596 0.000 0.707 201 N CB -1.127 36.610 38.487 -1.251 0.000 1.054 201 N HN 0.587 nan 8.380 nan 0.000 0.555 202 G N -0.672 107.983 108.800 -0.242 0.000 2.721 202 G HA2 0.826 4.786 3.960 0.000 0.000 0.296 202 G HA3 0.826 4.786 3.960 0.000 0.000 0.296 202 G C -0.824 174.050 174.900 -0.044 0.000 1.383 202 G CA -0.412 44.614 45.100 -0.124 0.000 0.788 202 G HN 0.331 nan 8.290 nan 0.000 0.500 203 I N -2.892 117.693 120.570 0.027 0.000 3.093 203 I HA 0.645 4.815 4.170 0.000 0.000 0.308 203 I C -1.231 174.907 176.117 0.035 0.000 1.303 203 I CA -1.359 59.958 61.300 0.028 0.000 0.975 203 I CB 2.303 40.297 38.000 -0.011 0.000 1.286 203 I HN 0.395 nan 8.210 nan 0.000 0.459 204 I N 2.736 123.271 120.570 -0.058 0.000 2.315 204 I HA 0.228 4.398 4.170 0.000 0.000 0.291 204 I C -0.096 175.927 176.117 -0.157 0.000 1.006 204 I CA -0.414 60.749 61.300 -0.227 0.000 1.265 204 I CB 1.310 39.148 38.000 -0.270 0.000 1.387 204 I HN 0.561 nan 8.210 nan 0.000 0.475 205 Q N 5.875 125.566 119.800 -0.181 0.000 2.276 205 Q HA 0.178 4.518 4.340 0.000 0.000 0.267 205 Q C 0.752 176.708 176.000 -0.073 0.000 1.135 205 Q CA -0.070 55.669 55.803 -0.107 0.000 0.910 205 Q CB 0.430 29.103 28.738 -0.110 0.000 1.271 205 Q HN 0.952 nan 8.270 nan 0.000 0.417 206 G N 3.101 111.875 108.800 -0.045 0.000 2.342 206 G HA2 -0.305 3.656 3.960 0.000 0.000 0.267 206 G HA3 -0.305 3.656 3.960 0.000 0.000 0.267 206 G C -0.178 174.723 174.900 0.002 0.000 0.922 206 G CA 0.404 45.490 45.100 -0.023 0.000 1.342 206 G HN 0.721 nan 8.290 nan 0.000 0.430 207 E N 0.185 120.386 120.200 0.002 0.000 2.383 207 E HA 0.589 4.939 4.350 0.000 0.000 0.264 207 E C 0.844 177.454 176.600 0.017 0.000 1.050 207 E CA -0.283 56.155 56.400 0.063 0.000 0.896 207 E CB 0.508 30.226 29.700 0.030 0.000 0.982 207 E HN 0.549 nan 8.360 nan 0.000 0.424 208 R N 1.927 122.428 120.500 0.003 0.000 2.873 208 R HA 0.193 4.533 4.340 0.000 0.000 0.264 208 R C 0.067 176.160 176.300 -0.345 0.000 1.026 208 R CA -0.476 55.437 56.100 -0.312 0.000 1.002 208 R CB 1.044 30.924 30.300 -0.700 0.000 1.174 208 R HN 0.666 nan 8.270 nan 0.000 0.488 209 D N -0.109 119.984 120.400 -0.512 0.000 2.117 209 D HA -0.072 4.568 4.640 0.000 0.000 0.198 209 D C -0.470 175.368 176.300 -0.771 0.000 0.982 209 D CA 1.609 55.194 54.000 -0.692 0.000 0.828 209 D CB 0.238 40.420 40.800 -1.030 0.000 0.967 209 D HN 0.541 nan 8.370 nan 0.000 0.464 210 H N -3.091 115.779 119.070 -0.335 0.000 2.961 210 H HA 0.472 5.029 4.556 0.000 0.000 0.371 210 H C -1.344 173.791 175.328 -0.322 0.000 1.190 210 H CA -0.884 54.954 56.048 -0.350 0.000 1.138 210 H CB 0.798 30.055 29.762 -0.841 0.000 1.816 210 H HN -0.159 nan 8.280 nan 0.000 0.551 211 Y N 0.366 120.800 120.300 0.223 0.000 2.326 211 Y HA 0.558 5.108 4.550 0.000 0.000 0.329 211 Y C 0.593 176.572 175.900 0.132 0.000 0.973 211 Y CA -0.757 57.443 58.100 0.165 0.000 1.162 211 Y CB 2.109 40.645 38.460 0.127 0.000 1.147 211 Y HN 0.973 nan 8.280 nan 0.000 0.456 212 G N 1.076 109.998 108.800 0.204 0.000 2.521 212 G HA2 0.245 4.205 3.960 0.000 0.000 0.323 212 G HA3 0.245 4.205 3.960 0.000 0.000 0.323 212 G C -1.386 173.511 174.900 -0.005 0.000 1.211 212 G CA -0.761 44.357 45.100 0.031 0.000 0.979 212 G HN 0.580 nan 8.290 nan 0.000 0.490 213 Y N 0.557 120.744 120.300 -0.187 0.000 3.059 213 Y HA -0.123 4.427 4.550 0.001 0.000 0.343 213 Y C 1.782 177.684 175.900 0.003 0.000 1.273 213 Y CA 1.421 59.436 58.100 -0.143 0.000 1.572 213 Y CB 0.216 38.578 38.460 -0.163 0.000 1.228 213 Y HN 0.824 nan 8.280 nan 0.000 0.610 214 R N 0.817 121.057 120.500 -0.433 0.000 3.977 214 R HA -0.274 4.067 4.340 0.000 0.000 0.428 214 R C -0.374 175.985 176.300 0.099 0.000 1.079 214 R CA 1.280 57.282 56.100 -0.162 0.000 1.269 214 R CB -1.353 28.628 30.300 -0.530 0.000 1.856 214 R HN 0.761 nan 8.270 nan 0.000 0.551 215 Q N 1.285 121.141 119.800 0.093 0.000 2.261 215 Q HA 0.372 4.712 4.340 0.000 0.000 0.252 215 Q C 0.336 176.523 176.000 0.311 0.000 0.915 215 Q CA 0.158 56.081 55.803 0.200 0.000 0.915 215 Q CB 1.863 30.748 28.738 0.245 0.000 1.204 215 Q HN 0.253 nan 8.270 nan 0.000 0.421 216 S N 0.699 116.588 115.700 0.314 0.000 2.689 216 S HA 0.701 5.171 4.470 0.000 0.000 0.306 216 S C -0.898 173.816 174.600 0.190 0.000 1.104 216 S CA -0.799 57.578 58.200 0.295 0.000 0.973 216 S CB 2.026 65.348 63.200 0.203 0.000 1.121 216 S HN 0.424 nan 8.310 nan 0.000 0.523 217 V N 1.679 121.580 119.914 -0.021 0.000 2.524 217 V HA 0.640 4.760 4.120 0.000 0.000 0.297 217 V C -0.889 174.984 176.094 -0.368 0.000 1.035 217 V CA -0.129 62.001 62.300 -0.282 0.000 0.867 217 V CB 1.439 32.835 31.823 -0.711 0.000 1.004 217 V HN 1.084 nan 8.190 nan 0.000 0.426 218 T N 7.330 121.701 114.554 -0.304 0.000 2.799 218 T HA 0.582 4.932 4.350 0.000 0.000 0.286 218 T C -0.748 173.695 174.700 -0.428 0.000 0.973 218 T CA 0.169 62.092 62.100 -0.295 0.000 1.035 218 T CB 0.786 69.546 68.868 -0.180 0.000 0.932 218 T HN 0.621 nan 8.240 nan 0.000 0.469 219 Y N 0.873 120.988 120.300 -0.309 0.000 2.432 219 Y HA 0.586 5.137 4.550 0.000 0.000 0.322 219 Y C 0.429 176.140 175.900 -0.314 0.000 1.246 219 Y CA -0.935 57.004 58.100 -0.268 0.000 1.268 219 Y CB 1.288 39.625 38.460 -0.206 0.000 1.276 219 Y HN 0.735 nan 8.280 nan 0.000 0.499 220 A N 1.210 124.049 122.820 0.031 0.000 2.442 220 A HA 0.513 4.834 4.320 0.000 0.000 0.284 220 A C -0.974 176.647 177.584 0.062 0.000 1.058 220 A CA -0.719 51.336 52.037 0.030 0.000 0.738 220 A CB -0.083 18.917 19.000 0.000 0.000 1.242 220 A HN 0.834 nan 8.150 nan 0.000 0.421 221 c N 1.787 120.448 118.600 0.101 0.000 2.745 221 c HA 0.228 4.798 4.570 0.000 0.000 0.387 221 c C 0.814 174.943 174.090 0.064 0.000 1.312 221 c CA -0.281 56.085 56.329 0.063 0.000 2.204 221 c CB -0.216 42.374 42.510 0.134 0.000 2.686 221 c HN 0.849 nan 8.230 nan 0.000 0.705 222 N N 1.455 120.174 118.700 0.032 0.000 2.509 222 N HA 0.142 4.882 4.740 0.000 0.000 0.287 222 N C -0.229 175.464 175.510 0.306 0.000 1.121 222 N CA -0.325 52.789 53.050 0.108 0.000 0.977 222 N CB 0.518 39.002 38.487 -0.005 0.000 1.167 222 N HN 0.517 nan 8.380 nan 0.000 0.476 223 K N 0.910 121.430 120.400 0.199 0.000 2.404 223 K HA -0.066 4.254 4.320 0.000 0.000 0.271 223 K C 0.383 177.078 176.600 0.158 0.000 1.130 223 K CA 0.812 57.191 56.287 0.153 0.000 1.181 223 K CB -0.655 31.899 32.500 0.090 0.000 0.840 223 K HN 0.880 nan 8.250 nan 0.000 0.483 224 G N 3.639 112.483 108.800 0.074 0.000 2.226 224 G HA2 -0.203 3.757 3.960 0.000 0.000 0.176 224 G HA3 -0.203 3.757 3.960 0.000 0.000 0.176 224 G C -0.550 174.105 174.900 -0.408 0.000 1.042 224 G CA -0.500 44.514 45.100 -0.144 0.000 0.732 224 G HN 0.507 nan 8.290 nan 0.000 0.494 225 F N -0.716 119.236 119.950 0.003 0.000 2.726 225 F HA 0.828 5.356 4.527 0.000 0.000 0.324 225 F C 0.338 176.138 175.800 0.000 0.000 1.140 225 F CA -0.432 57.568 58.000 0.001 0.000 0.964 225 F CB 2.152 41.154 39.000 0.002 0.000 1.399 225 F HN 0.085 nan 8.300 nan 0.000 0.491 226 T N 0.899 115.588 114.554 0.224 0.000 2.956 226 T HA 0.417 4.767 4.350 0.000 0.000 0.312 226 T C -0.738 174.010 174.700 0.080 0.000 1.151 226 T CA -0.654 61.510 62.100 0.105 0.000 1.024 226 T CB 1.990 70.886 68.868 0.046 0.000 1.140 226 T HN 0.503 nan 8.240 nan 0.000 0.473 227 M N 2.555 122.179 119.600 0.041 0.000 2.226 227 M HA 0.448 4.928 4.480 0.000 0.000 0.324 227 M C -0.923 175.377 176.300 0.000 0.000 1.112 227 M CA 0.073 55.386 55.300 0.022 0.000 1.176 227 M CB 0.294 32.901 32.600 0.012 0.000 1.430 227 M HN 0.456 nan 8.290 nan 0.000 0.462 228 I N 3.660 124.223 120.570 -0.011 0.000 2.700 228 I HA 0.511 4.681 4.170 0.000 0.000 0.272 228 I C -0.058 176.044 176.117 -0.024 0.000 1.293 228 I CA 0.029 61.319 61.300 -0.016 0.000 0.989 228 I CB -0.270 37.720 38.000 -0.015 0.000 1.301 228 I HN 0.868 nan 8.210 nan 0.000 0.525 229 G N 4.403 113.195 108.800 -0.013 0.000 2.334 229 G HA2 -0.014 3.946 3.960 0.000 0.000 0.315 229 G HA3 -0.014 3.946 3.960 0.000 0.000 0.315 229 G C -0.990 173.920 174.900 0.017 0.000 1.284 229 G CA -0.961 44.135 45.100 -0.007 0.000 0.985 229 G HN 0.258 nan 8.290 nan 0.000 0.504 230 E N -0.347 119.875 120.200 0.036 0.000 2.392 230 E HA 0.167 4.517 4.350 0.000 0.000 0.264 230 E C 0.994 177.681 176.600 0.145 0.000 1.024 230 E CA -0.427 56.020 56.400 0.078 0.000 0.903 230 E CB 1.159 30.908 29.700 0.083 0.000 0.963 230 E HN 0.542 nan 8.360 nan 0.000 0.432 231 H N 1.627 120.723 119.070 0.043 0.000 2.321 231 H HA -0.092 4.464 4.556 0.000 0.000 0.300 231 H C 0.945 176.355 175.328 0.138 0.000 1.087 231 H CA 1.470 57.560 56.048 0.070 0.000 1.319 231 H CB 0.282 30.076 29.762 0.053 0.000 1.379 231 H HN 0.439 nan 8.280 nan 0.000 0.501 232 S N -0.369 115.438 115.700 0.178 0.000 2.648 232 S HA 0.605 5.076 4.470 0.000 0.000 0.305 232 S C -0.292 174.391 174.600 0.138 0.000 1.094 232 S CA -0.502 57.764 58.200 0.110 0.000 0.983 232 S CB 1.942 65.172 63.200 0.049 0.000 1.101 232 S HN 0.336 nan 8.310 nan 0.000 0.514 233 I N -0.202 120.441 120.570 0.122 0.000 2.722 233 I HA 0.733 4.904 4.170 0.000 0.000 0.295 233 I C -1.506 174.826 176.117 0.359 0.000 1.161 233 I CA -1.256 60.170 61.300 0.210 0.000 1.032 233 I CB 1.935 40.019 38.000 0.140 0.000 1.244 233 I HN 0.864 nan 8.210 nan 0.000 0.421 234 Y N 4.884 125.352 120.300 0.280 0.000 2.509 234 Y HA 0.666 5.216 4.550 0.000 0.000 0.341 234 Y C -0.511 175.534 175.900 0.241 0.000 1.038 234 Y CA -2.027 56.238 58.100 0.274 0.000 1.089 234 Y CB 1.268 39.785 38.460 0.095 0.000 1.241 234 Y HN 0.917 nan 8.280 nan 0.000 0.468 235 c N 5.880 124.185 118.600 -0.491 0.000 2.540 235 c HA 0.503 5.073 4.570 0.000 0.000 0.377 235 c C 0.804 174.293 174.090 -1.003 0.000 1.274 235 c CA 0.501 56.293 56.329 -0.895 0.000 1.718 235 c CB -2.086 39.973 42.510 -0.752 0.000 2.391 235 c HN 1.022 nan 8.230 nan 0.000 0.565 236 T N 3.045 117.103 114.554 -0.827 0.000 2.862 236 T HA 0.675 5.026 4.350 0.000 0.000 0.276 236 T C 0.400 174.971 174.700 -0.214 0.000 0.974 236 T CA -0.124 61.705 62.100 -0.452 0.000 0.966 236 T CB 1.575 70.298 68.868 -0.241 0.000 1.072 236 T HN 0.671 nan 8.240 nan 0.000 0.538 237 V N 0.647 120.516 119.914 -0.074 0.000 4.738 237 V HA 0.134 4.254 4.120 0.000 0.000 0.138 237 V C 1.290 177.331 176.094 -0.088 0.000 1.312 237 V CA 0.548 62.785 62.300 -0.105 0.000 1.018 237 V CB -1.220 30.518 31.823 -0.142 0.000 1.139 237 V HN 1.012 nan 8.190 nan 0.000 0.640 238 N N 1.344 119.989 118.700 -0.091 0.000 3.594 238 N HA -0.235 4.505 4.740 0.000 0.000 0.203 238 N C 0.114 175.557 175.510 -0.111 0.000 0.298 238 N CA 2.345 55.343 53.050 -0.087 0.000 2.288 238 N CB -0.829 37.645 38.487 -0.023 0.000 1.381 238 N HN 0.655 nan 8.380 nan 0.000 0.377 239 N N 0.427 119.077 118.700 -0.084 0.000 2.793 239 N HA 0.190 4.930 4.740 0.000 0.000 0.251 239 N C -1.699 173.768 175.510 -0.072 0.000 1.308 239 N CA -0.216 52.783 53.050 -0.085 0.000 0.781 239 N CB 1.343 39.789 38.487 -0.067 0.000 1.439 239 N HN 0.306 nan 8.380 nan 0.000 0.562 240 D N 0.818 121.167 120.400 -0.084 0.000 2.692 240 D HA 0.097 4.737 4.640 0.000 0.000 0.290 240 D C -0.280 175.953 176.300 -0.110 0.000 1.455 240 D CA 0.103 54.035 54.000 -0.114 0.000 0.796 240 D CB 1.260 41.979 40.800 -0.136 0.000 1.131 240 D HN 0.460 nan 8.370 nan 0.000 0.467 241 E N -0.222 119.926 120.200 -0.086 0.000 2.277 241 E HA 0.538 4.888 4.350 0.000 0.000 0.274 241 E C 0.294 176.833 176.600 -0.101 0.000 1.022 241 E CA -0.632 55.723 56.400 -0.075 0.000 0.853 241 E CB 1.475 31.147 29.700 -0.047 0.000 1.086 241 E HN 0.074 nan 8.360 nan 0.000 0.397 242 G N 2.581 111.315 108.800 -0.109 0.000 2.349 242 G HA2 0.183 4.143 3.960 0.000 0.000 0.281 242 G HA3 0.183 4.143 3.960 0.000 0.000 0.281 242 G C -0.618 174.156 174.900 -0.211 0.000 1.182 242 G CA -0.016 44.979 45.100 -0.175 0.000 0.899 242 G HN 0.485 nan 8.290 nan 0.000 0.455 243 E N 1.464 121.499 120.200 -0.275 0.000 2.314 243 E HA 0.285 4.636 4.350 0.000 0.000 0.272 243 E C -1.090 175.308 176.600 -0.335 0.000 0.884 243 E CA -0.934 55.328 56.400 -0.230 0.000 0.753 243 E CB 1.902 31.547 29.700 -0.092 0.000 1.213 243 E HN 0.530 nan 8.360 nan 0.000 0.432 244 W N 2.198 123.447 121.300 -0.085 0.000 2.238 244 W HA 0.060 4.720 4.660 0.001 0.000 0.321 244 W C 1.684 178.157 176.519 -0.076 0.000 1.293 244 W CA -0.175 57.105 57.345 -0.108 0.000 1.204 244 W CB 1.118 30.543 29.460 -0.058 0.000 1.167 244 W HN 0.626 nan 8.180 nan 0.000 0.553 245 S N 1.766 117.587 115.700 0.201 0.000 2.389 245 S HA -0.042 4.429 4.470 0.000 0.000 0.231 245 S C 0.847 175.569 174.600 0.204 0.000 1.052 245 S CA 1.183 59.527 58.200 0.239 0.000 1.053 245 S CB -0.565 62.925 63.200 0.484 0.000 0.886 245 S HN 0.747 nan 8.310 nan 0.000 0.456 246 G N 0.760 109.681 108.800 0.202 0.000 2.489 246 G HA2 0.531 4.491 3.960 0.000 0.000 0.305 246 G HA3 0.531 4.491 3.960 0.000 0.000 0.305 246 G C -3.394 171.559 174.900 0.089 0.000 1.311 246 G CA -0.871 44.306 45.100 0.129 0.000 0.813 246 G HN 0.138 nan 8.290 nan 0.000 0.480 247 P HA 0.363 nan 4.420 nan 0.000 0.272 247 P C -2.619 174.640 177.300 -0.069 0.000 1.230 247 P CA -1.027 62.061 63.100 -0.021 0.000 0.788 247 P CB 0.592 32.277 31.700 -0.025 0.000 0.949 248 P HA 0.255 nan 4.420 nan 0.000 0.278 248 P C -2.265 174.838 177.300 -0.328 0.000 1.238 248 P CA -1.698 61.196 63.100 -0.344 0.000 0.794 248 P CB -0.623 30.708 31.700 -0.616 0.000 0.955 249 P HA -0.011 nan 4.420 nan 0.000 0.278 249 P C -0.456 176.709 177.300 -0.224 0.000 1.268 249 P CA 0.482 63.474 63.100 -0.179 0.000 0.813 249 P CB 0.537 32.198 31.700 -0.064 0.000 1.180 250 E N -1.550 118.577 120.200 -0.122 0.000 2.321 250 E HA 0.372 4.722 4.350 0.000 0.000 0.278 250 E C -1.761 174.811 176.600 -0.046 0.000 0.902 250 E CA -0.819 55.515 56.400 -0.110 0.000 0.758 250 E CB 1.156 30.807 29.700 -0.082 0.000 1.213 250 E HN 0.350 nan 8.360 nan 0.000 0.426 251 c N 2.923 121.487 118.600 -0.060 0.000 2.319 251 c HA 0.869 5.439 4.570 0.000 0.000 0.335 251 c C -0.189 173.990 174.090 0.148 0.000 1.274 251 c CA -0.507 55.832 56.329 0.015 0.000 1.806 251 c CB 0.450 42.872 42.510 -0.146 0.000 2.329 251 c HN 0.773 nan 8.230 nan 0.000 0.524 252 R N 0.827 121.538 120.500 0.352 0.000 2.664 252 R HA 0.671 5.011 4.340 0.000 0.000 0.260 252 R C -0.697 175.710 176.300 0.178 0.000 1.062 252 R CA 0.258 56.587 56.100 0.381 0.000 0.902 252 R CB 1.262 31.657 30.300 0.158 0.000 1.258 252 R HN 1.130 nan 8.270 nan 0.000 0.465 253 G N 0.060 108.842 108.800 -0.030 0.000 2.608 253 G HA2 0.614 4.574 3.960 0.000 0.000 0.291 253 G HA3 0.614 4.574 3.960 0.000 0.000 0.291 253 G C -1.364 173.391 174.900 -0.242 0.000 1.425 253 G CA 0.067 45.182 45.100 0.025 0.000 0.787 253 G HN 1.180 nan 8.290 nan 0.000 0.484 254 C N 0.000 119.256 119.300 -0.073 0.000 2.653 254 C HA 0.000 4.460 4.460 0.000 0.000 0.325 254 C CA 0.000 58.959 59.018 -0.099 0.000 1.963 254 C CB 0.000 27.582 27.740 -0.263 0.000 2.134 254 C HN 0.000 nan 8.230 nan 0.000 0.568