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_A 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 0.000 176.281 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 Q N 0.551 120.332 119.800 -0.032 0.000 2.425 2 Q HA 0.241 4.581 4.340 -0.000 0.000 0.213 2 Q C -1.206 174.766 176.000 -0.046 0.000 0.950 2 Q CA 0.670 56.448 55.803 -0.041 0.000 0.979 2 Q CB -0.637 28.082 28.738 -0.032 0.000 0.997 2 Q HN 0.453 nan 8.270 nan 0.000 0.509 3 D N -0.227 120.146 120.400 -0.044 0.000 2.423 3 D HA 0.442 5.082 4.640 -0.000 0.000 0.235 3 D C -1.335 174.934 176.300 -0.053 0.000 1.011 3 D CA -0.495 53.486 54.000 -0.032 0.000 0.963 3 D CB 1.761 42.557 40.800 -0.008 0.000 1.349 3 D HN 0.139 nan 8.370 nan 0.000 0.508 4 c N 0.773 119.363 118.600 -0.017 0.000 2.493 4 c HA 0.842 5.412 4.570 -0.000 0.000 0.326 4 c C 1.202 175.469 174.090 0.294 0.000 1.200 4 c CA -0.404 55.888 56.329 -0.062 0.000 1.739 4 c CB 1.071 43.230 42.510 -0.586 0.000 2.300 4 c HN 0.699 nan 8.230 nan 0.000 0.500 5 G N 1.397 110.399 108.800 0.337 0.000 2.514 5 G HA2 0.435 4.395 3.960 -0.000 0.000 0.245 5 G HA3 0.435 4.395 3.960 -0.000 0.000 0.245 5 G C -0.294 175.025 174.900 0.699 0.000 1.488 5 G CA -0.523 44.829 45.100 0.420 0.000 1.063 5 G HN 0.730 nan 8.290 nan 0.000 0.557 6 L N 1.969 123.458 121.223 0.443 0.000 2.426 6 L HA 0.228 4.568 4.340 -0.000 0.000 0.271 6 L C -1.665 175.199 176.870 -0.010 0.000 1.169 6 L CA -1.447 53.567 54.840 0.290 0.000 0.836 6 L CB 1.002 43.154 42.059 0.156 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 -2.447 174.625 177.300 -0.379 0.000 1.215 7 P CA -1.100 61.387 63.100 -1.021 0.000 0.780 7 P CB -0.407 30.686 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 -0.010 0.000 1.208 8 P CA 0.309 63.361 63.100 -0.081 0.000 0.777 8 P CB 0.116 31.773 31.700 -0.071 0.000 0.875 9 D N 1.830 122.227 120.400 -0.006 0.000 2.316 9 D HA 0.190 4.830 4.640 -0.000 0.000 0.245 9 D C -0.962 175.324 176.300 -0.024 0.000 1.171 9 D CA -0.232 53.778 54.000 0.016 0.000 0.856 9 D CB 0.134 40.936 40.800 0.003 0.000 1.090 9 D HN -0.091 nan 8.370 nan 0.000 0.476 10 V N 5.951 125.854 119.914 -0.018 0.000 2.394 10 V HA 0.398 4.518 4.120 -0.000 0.000 0.282 10 V C -1.935 174.094 176.094 -0.108 0.000 1.031 10 V CA -1.819 60.409 62.300 -0.120 0.000 0.881 10 V CB 1.330 32.985 31.823 -0.281 0.000 0.982 10 V HN 0.596 nan 8.190 nan 0.000 0.451 11 P HA 0.165 nan 4.420 nan 0.000 0.268 11 P C 0.437 177.539 177.300 -0.330 0.000 1.205 11 P CA 0.205 63.193 63.100 -0.186 0.000 0.771 11 P CB 0.186 31.786 31.700 -0.167 0.000 0.858 12 N N -1.335 117.146 118.700 -0.365 0.000 2.815 12 N HA -0.222 4.518 4.740 -0.000 0.000 0.247 12 N C -0.147 175.090 175.510 -0.457 0.000 1.030 12 N CA 1.610 54.290 53.050 -0.617 0.000 0.881 12 N CB -1.483 36.143 38.487 -1.434 0.000 1.134 12 N HN 0.583 nan 8.380 nan 0.000 0.582 13 A N 0.068 122.736 122.820 -0.255 0.000 2.386 13 A HA 0.687 5.007 4.320 -0.000 0.000 0.311 13 A C -0.527 177.117 177.584 0.100 0.000 1.068 13 A CA -0.531 51.455 52.037 -0.086 0.000 0.743 13 A CB 1.918 20.877 19.000 -0.068 0.000 1.258 13 A HN 0.017 nan 8.150 nan 0.000 0.429 14 Q N 1.913 121.784 119.800 0.119 0.000 2.330 14 Q HA 0.496 4.836 4.340 -0.000 0.000 0.269 14 Q C -2.764 173.200 176.000 -0.060 0.000 1.022 14 Q CA -1.813 54.020 55.803 0.050 0.000 0.796 14 Q CB 2.669 31.411 28.738 0.007 0.000 1.271 14 Q HN 0.579 nan 8.270 nan 0.000 0.450 15 P HA 0.299 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 -0.552 62.158 63.100 -0.650 0.000 0.821 15 P CB 0.965 32.016 31.700 -1.081 0.000 1.013 16 A N 3.801 126.463 122.820 -0.262 0.000 2.506 16 A HA 0.265 4.585 4.320 -0.000 0.000 0.320 16 A C 1.256 178.794 177.584 -0.077 0.000 1.424 16 A CA -0.472 51.493 52.037 -0.120 0.000 1.044 16 A CB -0.850 18.106 19.000 -0.073 0.000 1.140 16 A HN 0.556 nan 8.150 nan 0.000 0.538 17 L N 1.214 122.429 121.223 -0.015 0.000 2.492 17 L HA 0.020 4.360 4.340 -0.000 0.000 0.223 17 L C 0.393 177.360 176.870 0.161 0.000 1.132 17 L CA 0.399 55.325 54.840 0.144 0.000 0.850 17 L CB -0.513 41.649 42.059 0.173 0.000 0.966 17 L HN 0.825 nan 8.230 nan 0.000 0.454 18 E N 0.050 120.292 120.200 0.070 0.000 2.252 18 E HA -0.274 4.076 4.350 -0.000 0.000 0.218 18 E C 1.120 177.739 176.600 0.032 0.000 1.253 18 E CA 0.293 56.723 56.400 0.051 0.000 0.705 18 E CB -1.931 27.807 29.700 0.063 0.000 1.172 18 E HN 0.675 nan 8.360 nan 0.000 0.369 19 G N 0.440 109.252 108.800 0.019 0.000 2.189 19 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.267 19 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.267 19 G C 0.370 175.248 174.900 -0.036 0.000 0.975 19 G CA 1.117 46.215 45.100 -0.005 0.000 0.644 19 G HN 0.636 nan 8.290 nan 0.000 0.537 20 R N -1.197 119.267 120.500 -0.059 0.000 2.758 20 R HA 0.791 5.131 4.340 -0.000 0.000 0.265 20 R C 0.930 177.064 176.300 -0.278 0.000 1.016 20 R CA -0.019 55.958 56.100 -0.206 0.000 1.040 20 R CB 1.237 31.344 30.300 -0.322 0.000 1.152 20 R HN 0.383 nan 8.270 nan 0.000 0.503 21 T N -3.173 111.162 114.554 -0.365 0.000 3.004 21 T HA 0.153 4.503 4.350 -0.000 0.000 0.266 21 T C 0.163 174.689 174.700 -0.290 0.000 0.986 21 T CA -0.045 61.935 62.100 -0.200 0.000 0.902 21 T CB 0.332 69.162 68.868 -0.063 0.000 1.118 21 T HN 0.471 nan 8.240 nan 0.000 0.522 22 S N 0.347 115.663 115.700 -0.640 0.000 2.547 22 S HA 0.758 5.228 4.470 -0.000 0.000 0.281 22 S C -1.821 172.374 174.600 -0.674 0.000 1.118 22 S CA -0.849 57.113 58.200 -0.397 0.000 0.947 22 S CB 0.822 63.930 63.200 -0.155 0.000 1.053 22 S HN 0.316 nan 8.310 nan 0.000 0.482 23 F N 3.776 123.781 119.950 0.093 0.000 2.556 23 F HA 0.570 5.097 4.527 -0.000 0.000 0.314 23 F C -2.301 173.479 175.800 -0.033 0.000 1.106 23 F CA -2.174 55.869 58.000 0.071 0.000 0.911 23 F CB 2.118 41.242 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 -0.492 176.799 177.300 -0.016 0.000 1.231 24 P CA -0.326 62.790 63.100 0.028 0.000 0.790 24 P CB 1.033 32.748 31.700 0.024 0.000 0.951 25 E N 1.754 121.914 120.200 -0.066 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 -0.064 0.000 1.047 25 E CA 0.411 56.747 56.400 -0.106 0.000 0.968 25 E CB -0.290 29.356 29.700 -0.091 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 4.515 4.640 -0.000 0.000 0.210 26 D C -0.837 175.468 176.300 0.008 0.000 1.103 26 D CA 1.283 55.266 54.000 -0.029 0.000 0.980 26 D CB -1.726 39.065 40.800 -0.015 0.000 1.100 26 D HN 0.423 nan 8.370 nan 0.000 0.423 27 T N 0.678 115.239 114.554 0.012 0.000 2.780 27 T HA 0.443 4.792 4.350 -0.000 0.000 0.294 27 T C 0.486 175.283 174.700 0.161 0.000 0.949 27 T CA -0.318 61.844 62.100 0.104 0.000 1.074 27 T CB 1.869 70.856 68.868 0.198 0.000 0.910 27 T HN -0.148 nan 8.240 nan 0.000 0.501 28 V N 5.769 125.758 119.914 0.126 0.000 2.350 28 V HA 0.396 4.516 4.120 -0.000 0.000 0.276 28 V C -0.121 176.004 176.094 0.052 0.000 1.028 28 V CA -0.683 61.682 62.300 0.108 0.000 0.860 28 V CB 0.959 32.815 31.823 0.056 0.000 0.990 28 V HN 0.711 nan 8.190 nan 0.000 0.453 29 I N 4.524 125.089 120.570 -0.008 0.000 2.354 29 I HA 0.423 4.593 4.170 -0.000 0.000 0.292 29 I C 0.532 176.548 176.117 -0.168 0.000 0.989 29 I CA 0.529 61.715 61.300 -0.191 0.000 1.188 29 I CB 2.071 39.759 38.000 -0.519 0.000 1.342 29 I HN 0.560 nan 8.210 nan 0.000 0.457 30 T N 5.684 120.142 114.554 -0.160 0.000 2.824 30 T HA 0.505 4.854 4.350 -0.000 0.000 0.280 30 T C -0.624 174.002 174.700 -0.124 0.000 0.995 30 T CA -0.366 61.692 62.100 -0.071 0.000 1.009 30 T CB 0.549 69.399 68.868 -0.030 0.000 0.955 30 T HN 0.153 nan 8.240 nan 0.000 0.452 31 Y N 1.173 121.446 120.300 -0.045 0.000 2.376 31 Y HA 0.508 5.058 4.550 -0.000 0.000 0.325 31 Y C 0.881 176.892 175.900 0.186 0.000 1.199 31 Y CA -0.855 57.297 58.100 0.087 0.000 1.206 31 Y CB 1.299 39.898 38.460 0.232 0.000 1.229 31 Y HN 0.226 nan 8.280 nan 0.000 0.480 32 K N 1.896 122.461 120.400 0.276 0.000 2.463 32 K HA 0.368 4.688 4.320 -0.000 0.000 0.255 32 K C -1.221 175.442 176.600 0.105 0.000 0.942 32 K CA -0.651 55.748 56.287 0.187 0.000 0.814 32 K CB 1.463 34.020 32.500 0.095 0.000 1.122 32 K HN 0.725 nan 8.250 nan 0.000 0.425 33 c N 2.557 121.179 118.600 0.037 0.000 2.597 33 c HA -0.017 4.552 4.570 -0.000 0.000 0.412 33 c C 1.226 175.321 174.090 0.008 0.000 1.348 33 c CA -0.033 56.236 56.329 -0.101 0.000 1.769 33 c CB -0.708 41.751 42.510 -0.085 0.000 2.641 33 c HN 0.727 nan 8.230 nan 0.000 0.612 34 E N 0.533 120.729 120.200 -0.008 0.000 2.405 34 E HA 0.122 4.472 4.350 -0.000 0.000 0.253 34 E C 0.277 177.019 176.600 0.237 0.000 1.257 34 E CA -0.370 56.094 56.400 0.106 0.000 0.960 34 E CB 0.410 30.162 29.700 0.086 0.000 1.077 34 E HN 0.648 nan 8.360 nan 0.000 0.512 35 E N -0.097 120.210 120.200 0.178 0.000 2.459 35 E HA -0.121 4.229 4.350 -0.000 0.000 0.264 35 E C -0.108 176.545 176.600 0.088 0.000 1.055 35 E CA 0.907 57.378 56.400 0.118 0.000 0.957 35 E CB 0.294 30.036 29.700 0.070 0.000 0.952 35 E HN 0.545 nan 8.360 nan 0.000 0.448 36 S N -0.409 115.276 115.700 -0.024 0.000 3.011 36 S HA -0.266 4.204 4.470 -0.000 0.000 0.278 36 S C -0.224 174.181 174.600 -0.324 0.000 1.300 36 S CA 1.238 59.322 58.200 -0.193 0.000 1.248 36 S CB -1.437 61.578 63.200 -0.310 0.000 1.517 36 S HN 0.448 nan 8.310 nan 0.000 0.685 37 F N 0.029 119.975 119.950 -0.007 0.000 2.508 37 F HA 0.703 5.230 4.527 -0.000 0.000 0.325 37 F C 0.231 176.032 175.800 0.001 0.000 1.090 37 F CA -0.928 57.062 58.000 -0.018 0.000 0.945 37 F CB 1.803 40.766 39.000 -0.063 0.000 1.156 37 F HN -0.074 nan 8.300 nan 0.000 0.463 38 V N 2.767 122.830 119.914 0.248 0.000 2.735 38 V HA 0.334 4.454 4.120 -0.000 0.000 0.310 38 V C -0.812 175.353 176.094 0.119 0.000 1.061 38 V CA -1.344 61.064 62.300 0.180 0.000 0.913 38 V CB 2.367 34.330 31.823 0.234 0.000 1.005 38 V HN 0.658 nan 8.190 nan 0.000 0.428 39 K N 4.313 124.735 120.400 0.036 0.000 2.326 39 K HA 0.511 4.831 4.320 -0.000 0.000 0.275 39 K C -0.452 176.029 176.600 -0.197 0.000 1.018 39 K CA -0.305 55.978 56.287 -0.008 0.000 0.962 39 K CB 0.855 33.463 32.500 0.181 0.000 0.953 39 K HN 0.461 nan 8.250 nan 0.000 0.475 40 I N 3.543 123.987 120.570 -0.210 0.000 2.618 40 I HA 0.041 4.211 4.170 -0.000 0.000 0.284 40 I C -1.867 174.033 176.117 -0.361 0.000 1.146 40 I CA -2.002 59.005 61.300 -0.490 0.000 1.425 40 I CB 0.461 38.352 38.000 -0.181 0.000 1.383 40 I HN 0.407 nan 8.210 nan 0.000 0.562 41 P HA 0.053 nan 4.420 nan 0.000 0.268 41 P C 0.131 177.351 177.300 -0.134 0.000 1.205 41 P CA 0.265 63.220 63.100 -0.242 0.000 0.771 41 P CB 0.595 32.173 31.700 -0.204 0.000 0.858 42 G N 1.847 110.594 108.800 -0.088 0.000 2.374 42 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.289 42 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.289 42 G C -0.437 174.426 174.900 -0.061 0.000 1.004 42 G CA -0.107 44.955 45.100 -0.062 0.000 1.292 42 G HN 0.561 nan 8.290 nan 0.000 0.502 43 E N -0.081 120.076 120.200 -0.072 0.000 2.388 43 E HA 0.123 4.472 4.350 -0.000 0.000 0.289 43 E C 0.008 176.515 176.600 -0.155 0.000 0.944 43 E CA -0.998 55.357 56.400 -0.076 0.000 0.792 43 E CB 1.424 31.113 29.700 -0.018 0.000 1.239 43 E HN 0.576 nan 8.360 nan 0.000 0.412 44 K N 1.529 121.815 120.400 -0.190 0.000 2.489 44 K HA 0.056 4.376 4.320 -0.000 0.000 0.278 44 K C 0.223 176.459 176.600 -0.607 0.000 1.000 44 K CA 0.244 56.362 56.287 -0.282 0.000 1.012 44 K CB 0.299 32.673 32.500 -0.210 0.000 0.903 44 K HN 0.393 nan 8.250 nan 0.000 0.485 45 D N -0.054 119.966 120.400 -0.633 0.000 2.673 45 D HA 0.019 4.658 4.640 -0.000 0.000 0.278 45 D C -0.735 175.319 176.300 -0.411 0.000 1.393 45 D CA -0.528 52.839 54.000 -1.056 0.000 0.805 45 D CB 0.110 40.475 40.800 -0.726 0.000 1.110 45 D HN 0.429 nan 8.370 nan 0.000 0.476 46 S N -0.949 114.601 115.700 -0.251 0.000 2.550 46 S HA 0.694 5.164 4.470 -0.000 0.000 0.270 46 S C -0.507 174.086 174.600 -0.011 0.000 1.145 46 S CA -0.640 57.541 58.200 -0.031 0.000 0.852 46 S CB 1.779 64.954 63.200 -0.041 0.000 1.119 46 S HN 0.347 nan 8.310 nan 0.000 0.465 47 V N -0.122 119.834 119.914 0.071 0.000 3.103 47 V HA 0.873 4.993 4.120 -0.000 0.000 0.318 47 V C -0.409 175.821 176.094 0.226 0.000 1.114 47 V CA -0.997 61.373 62.300 0.118 0.000 1.020 47 V CB 1.449 33.327 31.823 0.093 0.000 1.085 47 V HN 1.083 nan 8.190 nan 0.000 0.446 48 I N 1.163 121.927 120.570 0.323 0.000 2.569 48 I HA 0.510 4.680 4.170 -0.000 0.000 0.290 48 I C -0.458 175.740 176.117 0.136 0.000 1.088 48 I CA -0.424 61.027 61.300 0.251 0.000 1.047 48 I CB 1.505 39.561 38.000 0.093 0.000 1.237 48 I HN 1.085 nan 8.210 nan 0.000 0.421 49 c N 8.609 127.093 118.600 -0.193 0.000 2.624 49 c HA 0.527 5.097 4.570 -0.000 0.000 0.397 49 c C 0.035 173.943 174.090 -0.303 0.000 1.331 49 c CA -0.463 55.470 56.329 -0.661 0.000 1.716 49 c CB -1.665 40.299 42.510 -0.910 0.000 2.452 49 c HN 0.602 nan 8.230 nan 0.000 0.586 50 L N 6.011 127.081 121.223 -0.254 0.000 2.335 50 L HA 0.622 4.962 4.340 -0.000 0.000 0.268 50 L C 0.501 177.285 176.870 -0.144 0.000 1.016 50 L CA -0.903 53.852 54.840 -0.143 0.000 0.805 50 L CB -0.025 41.985 42.059 -0.081 0.000 1.311 50 L HN 0.380 nan 8.230 nan 0.000 0.456 51 K N 0.815 121.159 120.400 -0.093 0.000 2.455 51 K HA 0.118 4.438 4.320 -0.000 0.000 0.269 51 K C 1.047 177.600 176.600 -0.078 0.000 0.972 51 K CA 1.029 57.270 56.287 -0.077 0.000 0.938 51 K CB -0.214 32.255 32.500 -0.051 0.000 0.931 51 K HN 0.917 nan 8.250 nan 0.000 0.507 52 G N 0.610 109.370 108.800 -0.066 0.000 2.198 52 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.260 52 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.260 52 G C 0.152 175.008 174.900 -0.072 0.000 1.025 52 G CA 1.195 46.262 45.100 -0.055 0.000 0.769 52 G HN 1.098 nan 8.290 nan 0.000 0.507 53 S N -1.836 113.798 115.700 -0.109 0.000 3.524 53 S HA -0.233 4.236 4.470 -0.000 0.000 0.377 53 S C 0.114 174.613 174.600 -0.169 0.000 0.949 53 S CA 2.184 60.295 58.200 -0.149 0.000 1.264 53 S CB -1.006 62.145 63.200 -0.081 0.000 0.918 53 S HN 1.492 nan 8.310 nan 0.000 0.517 54 Q N 0.536 120.203 119.800 -0.221 0.000 2.372 54 Q HA 0.571 4.911 4.340 -0.000 0.000 0.273 54 Q C -1.161 174.712 176.000 -0.212 0.000 1.078 54 Q CA -0.846 54.870 55.803 -0.146 0.000 0.806 54 Q CB 1.122 29.828 28.738 -0.053 0.000 1.332 54 Q HN 0.637 nan 8.270 nan 0.000 0.435 55 W N 1.680 122.977 121.300 -0.006 0.000 2.376 55 W HA 0.292 4.952 4.660 -0.000 0.000 0.322 55 W C 0.639 177.146 176.519 -0.020 0.000 1.160 55 W CA -0.475 56.859 57.345 -0.019 0.000 1.218 55 W CB 1.454 30.902 29.460 -0.020 0.000 1.205 55 W HN 0.551 nan 8.180 nan 0.000 0.559 56 S N 1.622 117.480 115.700 0.264 0.000 2.573 56 S HA 0.065 4.535 4.470 -0.000 0.000 0.277 56 S C -0.027 174.633 174.600 0.100 0.000 1.346 56 S CA -0.864 57.414 58.200 0.131 0.000 1.034 56 S CB 0.684 63.940 63.200 0.094 0.000 0.879 56 S HN 0.388 nan 8.310 nan 0.000 0.528 57 D N 0.651 121.077 120.400 0.043 0.000 2.400 57 D HA 0.376 5.016 4.640 -0.000 0.000 0.238 57 D C -0.161 176.116 176.300 -0.037 0.000 1.157 57 D CA 0.308 54.312 54.000 0.007 0.000 0.889 57 D CB 0.677 41.475 40.800 -0.002 0.000 1.199 57 D HN 0.646 nan 8.370 nan 0.000 0.436 58 I N 0.478 121.003 120.570 -0.075 0.000 2.710 58 I HA 0.125 4.295 4.170 -0.000 0.000 0.290 58 I C -1.367 174.679 176.117 -0.117 0.000 1.318 58 I CA -0.520 60.697 61.300 -0.139 0.000 1.045 58 I CB 1.763 39.610 38.000 -0.256 0.000 1.307 58 I HN 0.066 nan 8.210 nan 0.000 0.424 59 E N 4.789 124.939 120.200 -0.083 0.000 2.232 59 E HA 0.411 4.761 4.350 -0.000 0.000 0.264 59 E C -1.049 175.570 176.600 0.031 0.000 0.973 59 E CA -0.643 55.735 56.400 -0.036 0.000 0.849 59 E CB 1.017 30.705 29.700 -0.021 0.000 1.198 59 E HN 0.450 nan 8.360 nan 0.000 0.407 60 E N 0.925 121.128 120.200 0.005 0.000 2.502 60 E HA -0.012 4.338 4.350 -0.000 0.000 0.261 60 E C -0.203 176.446 176.600 0.080 0.000 0.974 60 E CA 0.523 56.914 56.400 -0.015 0.000 0.936 60 E CB 0.132 29.779 29.700 -0.088 0.000 0.926 60 E HN 0.438 nan 8.360 nan 0.000 0.459 61 F N -0.430 119.436 119.950 -0.139 0.000 2.859 61 F HA 0.392 4.919 4.527 -0.000 0.000 0.324 61 F C -0.680 175.067 175.800 -0.088 0.000 1.158 61 F CA -1.070 56.862 58.000 -0.113 0.000 1.147 61 F CB -0.139 38.784 39.000 -0.127 0.000 1.137 61 F HN 0.122 nan 8.300 nan 0.000 0.516 62 c N 1.781 120.109 118.600 -0.453 0.000 2.364 62 c HA 0.512 5.082 4.570 -0.000 0.000 0.324 62 c C 0.178 174.256 174.090 -0.020 0.000 1.234 62 c CA -0.753 55.382 56.329 -0.323 0.000 1.417 62 c CB 0.392 42.559 42.510 -0.571 0.000 2.101 62 c HN 0.451 nan 8.230 nan 0.000 0.466 63 N N 0.895 119.719 118.700 0.206 0.000 2.476 63 N HA 0.469 5.209 4.740 -0.000 0.000 0.287 63 N C 0.203 176.016 175.510 0.505 0.000 1.262 63 N CA -0.120 53.119 53.050 0.315 0.000 0.980 63 N CB 0.431 39.105 38.487 0.312 0.000 1.163 63 N HN 0.563 nan 8.380 nan 0.000 0.592 64 R N -0.646 119.963 120.500 0.181 0.000 3.107 64 R HA -0.107 4.233 4.340 -0.000 0.000 0.269 64 R C -1.157 175.102 176.300 -0.068 0.000 1.085 64 R CA 0.056 56.147 56.100 -0.015 0.000 0.713 64 R CB -2.279 28.052 30.300 0.051 0.000 1.328 64 R HN 0.709 nan 8.270 nan 0.000 0.389 65 S N -2.141 113.502 115.700 -0.094 0.000 2.569 65 S HA 0.702 5.172 4.470 -0.000 0.000 0.280 65 S C 0.886 175.422 174.600 -0.106 0.000 1.111 65 S CA -0.398 57.741 58.200 -0.102 0.000 0.887 65 S CB 2.148 65.317 63.200 -0.051 0.000 1.095 65 S HN 0.288 nan 8.310 nan 0.000 0.476 66 c N 1.560 120.071 118.600 -0.149 0.000 2.827 66 c HA 0.468 5.038 4.570 -0.000 0.000 0.287 66 c C 0.891 175.008 174.090 0.046 0.000 1.497 66 c CA -0.086 56.093 56.329 -0.251 0.000 2.161 66 c CB -0.546 41.481 42.510 -0.804 0.000 2.120 66 c HN 0.983 nan 8.230 nan 0.000 0.676 67 E N -0.778 119.479 120.200 0.095 0.000 2.249 67 E HA 0.417 4.767 4.350 -0.000 0.000 0.263 67 E C -1.023 175.815 176.600 0.397 0.000 0.950 67 E CA -0.547 56.006 56.400 0.254 0.000 0.827 67 E CB 0.935 30.732 29.700 0.161 0.000 1.220 67 E HN 0.354 nan 8.360 nan 0.000 0.411 68 V N 3.654 123.765 119.914 0.328 0.000 2.506 68 V HA -0.009 4.111 4.120 -0.000 0.000 0.296 68 V C -2.058 174.060 176.094 0.041 0.000 1.004 68 V CA -0.859 61.557 62.300 0.193 0.000 1.150 68 V CB -0.666 31.282 31.823 0.209 0.000 0.911 68 V HN 0.612 nan 8.190 nan 0.000 0.476 69 P HA -0.036 nan 4.420 nan 0.000 0.261 69 P C 0.216 177.421 177.300 -0.160 0.000 1.158 69 P CA 0.472 63.239 63.100 -0.555 0.000 0.758 69 P CB -0.024 31.171 31.700 -0.842 0.000 0.763 70 T N 3.781 118.292 114.554 -0.071 0.000 2.940 70 T HA 0.055 4.405 4.350 -0.000 0.000 0.309 70 T C 0.634 175.328 174.700 -0.010 0.000 1.056 70 T CA -0.552 61.546 62.100 -0.003 0.000 1.137 70 T CB 0.332 69.213 68.868 0.022 0.000 0.976 70 T HN 0.314 nan 8.240 nan 0.000 0.547 71 R N 1.981 122.483 120.500 0.003 0.000 2.522 71 R HA 0.182 4.522 4.340 -0.000 0.000 0.284 71 R C -0.697 175.585 176.300 -0.030 0.000 1.032 71 R CA 0.114 56.217 56.100 0.004 0.000 1.049 71 R CB -0.064 30.241 30.300 0.008 0.000 0.956 71 R HN 0.575 nan 8.270 nan 0.000 0.422 72 L N 3.251 124.444 121.223 -0.049 0.000 2.319 72 L HA 0.345 4.685 4.340 -0.000 0.000 0.267 72 L C 1.152 177.940 176.870 -0.137 0.000 1.011 72 L CA -0.925 53.837 54.840 -0.130 0.000 0.818 72 L CB 1.761 43.676 42.059 -0.240 0.000 1.316 72 L HN 0.592 nan 8.230 nan 0.000 0.432 73 N N -0.264 118.326 118.700 -0.183 0.000 2.402 73 N HA -0.076 4.664 4.740 -0.000 0.000 0.174 73 N C 1.572 176.794 175.510 -0.480 0.000 1.027 73 N CA 1.193 54.143 53.050 -0.167 0.000 0.891 73 N CB 0.084 38.549 38.487 -0.036 0.000 1.016 73 N HN 0.712 nan 8.380 nan 0.000 0.439 74 S N 0.454 115.670 115.700 -0.806 0.000 2.348 74 S HA 0.261 4.731 4.470 -0.000 0.000 0.219 74 S C 1.073 175.203 174.600 -0.784 0.000 1.033 74 S CA 0.253 57.498 58.200 -1.592 0.000 0.974 74 S CB -0.096 62.459 63.200 -1.074 0.000 0.868 74 S HN 0.277 nan 8.310 nan 0.000 0.459 75 A N 1.185 123.744 122.820 -0.434 0.000 2.330 75 A HA 0.782 5.102 4.320 -0.000 0.000 0.329 75 A C -0.146 177.499 177.584 0.102 0.000 1.135 75 A CA -0.298 51.690 52.037 -0.081 0.000 0.817 75 A CB 1.523 20.581 19.000 0.097 0.000 1.269 75 A HN 0.799 nan 8.150 nan 0.000 0.469 76 S N 1.208 117.072 115.700 0.273 0.000 2.571 76 S HA 0.545 5.014 4.470 -0.000 0.000 0.284 76 S C -0.700 174.005 174.600 0.174 0.000 1.128 76 S CA -0.607 57.732 58.200 0.231 0.000 0.970 76 S CB 0.762 64.017 63.200 0.091 0.000 1.039 76 S HN 0.820 nan 8.310 nan 0.000 0.485 77 L N 3.501 124.680 121.223 -0.074 0.000 2.628 77 L HA 0.160 4.500 4.340 -0.000 0.000 0.292 77 L C 0.867 177.662 176.870 -0.126 0.000 1.250 77 L CA 1.208 55.807 54.840 -0.402 0.000 0.892 77 L CB -0.126 41.733 42.059 -0.334 0.000 1.138 77 L HN 0.773 nan 8.230 nan 0.000 0.502 78 K N 1.895 122.259 120.400 -0.060 0.000 2.127 78 K HA 0.247 4.567 4.320 -0.000 0.000 0.240 78 K C -0.381 176.170 176.600 -0.081 0.000 1.024 78 K CA -0.800 55.489 56.287 0.004 0.000 0.918 78 K CB 0.699 33.245 32.500 0.076 0.000 1.108 78 K HN 0.501 nan 8.250 nan 0.000 0.485 79 Q N 1.245 120.944 119.800 -0.169 0.000 2.259 79 Q HA 0.141 4.481 4.340 -0.000 0.000 0.249 79 Q C -2.001 173.654 176.000 -0.574 0.000 0.914 79 Q CA -1.280 54.363 55.803 -0.266 0.000 0.904 79 Q CB 1.013 29.658 28.738 -0.156 0.000 1.213 79 Q HN 0.178 nan 8.270 nan 0.000 0.428 80 P HA 0.064 nan 4.420 nan 0.000 0.272 80 P C -0.316 176.860 177.300 -0.206 0.000 1.408 80 P CA 0.216 63.125 63.100 -0.319 0.000 0.996 80 P CB 0.171 31.745 31.700 -0.210 0.000 1.481 81 Y N 0.080 120.388 120.300 0.013 0.000 2.241 81 Y HA -0.152 4.398 4.550 -0.000 0.000 0.286 81 Y C 2.312 178.250 175.900 0.064 0.000 1.166 81 Y CA 0.427 58.569 58.100 0.071 0.000 1.203 81 Y CB -1.028 37.402 38.460 -0.050 0.000 0.977 81 Y HN -0.039 nan 8.280 nan 0.000 0.529 82 I N 0.633 121.253 120.570 0.082 0.000 2.916 82 I HA -0.197 3.973 4.170 -0.000 0.000 0.267 82 I C 1.419 177.577 176.117 0.068 0.000 1.263 82 I CA 1.662 62.989 61.300 0.044 0.000 1.471 82 I CB -0.049 37.947 38.000 -0.007 0.000 1.089 82 I HN 0.342 nan 8.210 nan 0.000 0.468 83 T N -3.441 111.157 114.554 0.073 0.000 3.040 83 T HA 0.273 4.623 4.350 -0.000 0.000 0.266 83 T C 0.621 175.367 174.700 0.077 0.000 1.005 83 T CA -0.393 61.743 62.100 0.060 0.000 0.906 83 T CB 0.081 68.960 68.868 0.017 0.000 1.082 83 T HN 0.249 nan 8.240 nan 0.000 0.531 84 Q N 1.826 121.702 119.800 0.126 0.000 2.256 84 Q HA 0.526 4.866 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 0.868 29.564 28.738 -0.071 0.000 1.209 84 Q HN 0.559 nan 8.270 nan 0.000 0.489 85 N N -1.489 117.059 118.700 -0.252 0.000 2.104 85 N HA -0.020 4.720 4.740 -0.000 0.000 0.227 85 N C -0.924 174.383 175.510 -0.337 0.000 1.321 85 N CA -0.331 52.660 53.050 -0.099 0.000 0.877 85 N CB 0.261 38.795 38.487 0.079 0.000 1.117 85 N HN 0.496 nan 8.380 nan 0.000 0.486 86 Y N 1.351 121.268 120.300 -0.638 0.000 2.504 86 Y HA 0.420 4.970 4.550 -0.000 0.000 0.351 86 Y C -1.131 174.401 175.900 -0.614 0.000 0.988 86 Y CA -0.826 57.022 58.100 -0.420 0.000 1.239 86 Y CB 0.050 38.378 38.460 -0.219 0.000 1.128 86 Y HN -0.070 nan 8.280 nan 0.000 0.525 87 F N 8.444 128.251 119.950 -0.239 0.000 2.622 87 F HA 0.338 4.865 4.527 -0.000 0.000 0.338 87 F C -2.285 173.278 175.800 -0.394 0.000 1.334 87 F CA -2.317 55.543 58.000 -0.233 0.000 1.179 87 F CB 0.506 39.547 39.000 0.069 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 0.234 177.417 177.300 -0.195 0.000 1.233 88 P CA 0.004 62.908 63.100 -0.327 0.000 0.789 88 P CB 1.318 32.800 31.700 -0.363 0.000 0.951 89 V N 1.394 121.212 119.914 -0.160 0.000 2.644 89 V HA 0.166 4.286 4.120 -0.000 0.000 0.305 89 V C 1.853 177.889 176.094 -0.096 0.000 1.053 89 V CA 2.303 64.517 62.300 -0.143 0.000 1.186 89 V CB -0.644 31.112 31.823 -0.111 0.000 0.895 89 V HN 1.104 nan 8.190 nan 0.000 0.490 90 G N 3.722 112.470 108.800 -0.087 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 0.390 175.288 174.900 -0.005 0.000 0.996 90 G CA 0.043 45.120 45.100 -0.038 0.000 0.626 90 G HN 0.756 nan 8.290 nan 0.000 0.509 91 T N 1.405 115.959 114.554 -0.000 0.000 2.867 91 T HA 0.423 4.773 4.350 -0.000 0.000 0.297 91 T C 0.320 175.114 174.700 0.156 0.000 0.989 91 T CA 0.888 63.043 62.100 0.091 0.000 1.159 91 T CB 1.625 70.599 68.868 0.177 0.000 0.928 91 T HN 1.388 nan 8.240 nan 0.000 0.538 92 V N 5.575 125.536 119.914 0.079 0.000 2.555 92 V HA 0.852 4.972 4.120 -0.000 0.000 0.302 92 V C -0.298 175.641 176.094 -0.257 0.000 1.038 92 V CA -0.739 61.560 62.300 -0.001 0.000 0.887 92 V CB 1.592 33.399 31.823 -0.026 0.000 0.991 92 V HN 0.732 nan 8.190 nan 0.000 0.434 93 V N 2.914 122.547 119.914 -0.468 0.000 3.019 93 V HA 0.786 4.906 4.120 -0.000 0.000 0.317 93 V C -0.480 175.142 176.094 -0.786 0.000 1.094 93 V CA -0.645 60.978 62.300 -1.128 0.000 1.000 93 V CB 1.757 32.943 31.823 -1.062 0.000 1.060 93 V HN 1.143 nan 8.190 nan 0.000 0.443 94 E N 0.834 120.563 120.200 -0.784 0.000 2.212 94 E HA 0.564 4.914 4.350 -0.000 0.000 0.268 94 E C -1.851 174.632 176.600 -0.194 0.000 0.902 94 E CA -0.681 55.578 56.400 -0.236 0.000 0.779 94 E CB 1.896 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 1.066 121.260 120.300 -0.176 0.000 2.568 95 Y HA 0.320 4.870 4.550 -0.000 0.000 0.327 95 Y C -0.077 175.816 175.900 -0.011 0.000 1.163 95 Y CA -0.538 57.517 58.100 -0.075 0.000 1.219 95 Y CB 1.728 40.155 38.460 -0.054 0.000 1.308 95 Y HN 0.514 nan 8.280 nan 0.000 0.503 96 E N 0.223 120.567 120.200 0.240 0.000 2.275 96 E HA 0.443 4.793 4.350 -0.000 0.000 0.270 96 E C -1.456 175.246 176.600 0.171 0.000 0.882 96 E CA -0.822 55.675 56.400 0.162 0.000 0.758 96 E CB 1.208 30.963 29.700 0.091 0.000 1.195 96 E HN 0.553 nan 8.360 nan 0.000 0.419 97 c N 2.825 121.517 118.600 0.153 0.000 2.641 97 c HA 0.119 4.689 4.570 -0.000 0.000 0.412 97 c C 1.058 175.197 174.090 0.081 0.000 1.312 97 c CA -0.017 56.380 56.329 0.115 0.000 1.838 97 c CB -0.584 42.006 42.510 0.133 0.000 2.682 97 c HN 0.729 nan 8.230 nan 0.000 0.627 98 R N 2.361 122.893 120.500 0.053 0.000 2.603 98 R HA 0.516 4.856 4.340 -0.000 0.000 0.231 98 R C -2.478 173.914 176.300 0.153 0.000 1.263 98 R CA -0.935 55.211 56.100 0.077 0.000 1.102 98 R CB 0.645 30.959 30.300 0.024 0.000 1.527 98 R HN 0.511 nan 8.270 nan 0.000 0.554 99 P HA 0.226 nan 4.420 nan 0.000 0.306 99 P C -1.303 175.895 177.300 -0.170 0.000 1.385 99 P CA -0.532 62.546 63.100 -0.036 0.000 0.915 99 P CB 1.837 33.497 31.700 -0.066 0.000 1.013 100 G N 3.088 111.482 108.800 -0.677 0.000 2.873 100 G HA2 0.526 4.486 3.960 -0.000 0.000 0.340 100 G HA3 0.526 4.486 3.960 -0.000 0.000 0.340 100 G C -1.252 173.359 174.900 -0.483 0.000 1.171 100 G CA -0.215 44.555 45.100 -0.550 0.000 1.113 100 G HN 0.328 nan 8.290 nan 0.000 0.471 101 Y N 0.716 120.932 120.300 -0.141 0.000 2.633 101 Y HA 0.719 5.268 4.550 -0.000 0.000 0.339 101 Y C 0.593 176.470 175.900 -0.037 0.000 1.045 101 Y CA -1.159 56.910 58.100 -0.051 0.000 1.098 101 Y CB 2.385 40.831 38.460 -0.023 0.000 1.296 101 Y HN 0.530 nan 8.280 nan 0.000 0.494 102 R N 0.767 121.357 120.500 0.151 0.000 2.651 102 R HA 0.571 4.911 4.340 -0.000 0.000 0.278 102 R C -1.166 175.199 176.300 0.107 0.000 1.010 102 R CA -1.270 54.887 56.100 0.095 0.000 0.896 102 R CB 1.584 31.909 30.300 0.042 0.000 1.211 102 R HN 0.416 nan 8.270 nan 0.000 0.456 103 R N 1.396 121.961 120.500 0.109 0.000 2.623 103 R HA -0.029 4.310 4.340 -0.000 0.000 0.271 103 R C -0.213 176.147 176.300 0.101 0.000 1.043 103 R CA 0.138 56.317 56.100 0.132 0.000 1.083 103 R CB 0.596 30.967 30.300 0.118 0.000 0.974 103 R HN 0.708 nan 8.270 nan 0.000 0.436 104 E N 5.184 125.454 120.200 0.117 0.000 2.261 104 E HA 0.216 4.565 4.350 -0.000 0.000 0.239 104 E C -1.772 174.876 176.600 0.079 0.000 0.991 104 E CA -2.054 54.396 56.400 0.083 0.000 0.847 104 E CB 0.693 30.438 29.700 0.075 0.000 1.223 104 E HN 0.215 nan 8.360 nan 0.000 0.446 105 P HA -0.400 nan 4.420 nan 0.000 0.229 105 P C 1.276 178.601 177.300 0.041 0.000 1.147 105 P CA 2.451 65.578 63.100 0.045 0.000 0.949 105 P CB -0.216 31.504 31.700 0.033 0.000 0.786 106 S N -1.241 114.482 115.700 0.040 0.000 2.420 106 S HA -0.135 4.335 4.470 -0.000 0.000 0.237 106 S C 1.008 175.633 174.600 0.041 0.000 1.023 106 S CA 0.854 59.075 58.200 0.034 0.000 0.991 106 S CB -1.105 62.113 63.200 0.030 0.000 0.792 106 S HN 0.077 nan 8.310 nan 0.000 0.488 107 L N 1.650 122.912 121.223 0.064 0.000 2.334 107 L HA 0.496 4.836 4.340 -0.000 0.000 0.275 107 L C 0.374 177.283 176.870 0.066 0.000 1.036 107 L CA -0.618 54.272 54.840 0.084 0.000 0.807 107 L CB 1.690 43.833 42.059 0.140 0.000 1.231 107 L HN 0.210 nan 8.230 nan 0.000 0.438 108 S N 3.205 118.914 115.700 0.015 0.000 2.537 108 S HA 0.391 4.861 4.470 -0.000 0.000 0.275 108 S C -1.994 172.420 174.600 -0.311 0.000 1.272 108 S CA -1.104 57.043 58.200 -0.088 0.000 1.050 108 S CB 1.032 64.187 63.200 -0.075 0.000 0.961 108 S HN 0.452 nan 8.310 nan 0.000 0.496 109 P HA 0.327 nan 4.420 nan 0.000 0.236 109 P C -0.917 175.982 177.300 -0.668 0.000 1.749 109 P CA -0.216 62.200 63.100 -1.140 0.000 0.994 109 P CB -0.254 31.099 31.700 -0.578 0.000 1.599 110 K N 0.474 120.616 120.400 -0.429 0.000 2.316 110 K HA 0.591 4.911 4.320 -0.000 0.000 0.251 110 K C -0.648 175.870 176.600 -0.137 0.000 0.934 110 K CA -0.908 55.243 56.287 -0.226 0.000 0.802 110 K CB 2.490 34.895 32.500 -0.159 0.000 1.171 110 K HN 0.077 nan 8.250 nan 0.000 0.426 111 L N 1.458 122.629 121.223 -0.088 0.000 2.362 111 L HA 0.472 4.812 4.340 -0.000 0.000 0.271 111 L C -0.500 176.468 176.870 0.162 0.000 1.002 111 L CA -0.598 54.256 54.840 0.024 0.000 0.818 111 L CB 2.468 44.498 42.059 -0.049 0.000 1.298 111 L HN 0.647 nan 8.230 nan 0.000 0.420 112 T N 0.543 115.272 114.554 0.293 0.000 2.912 112 T HA 0.186 4.536 4.350 -0.000 0.000 0.288 112 T C -0.791 174.039 174.700 0.218 0.000 1.030 112 T CA -0.339 61.919 62.100 0.265 0.000 1.020 112 T CB 1.815 70.736 68.868 0.088 0.000 1.056 112 T HN 0.583 nan 8.240 nan 0.000 0.480 113 c N 5.334 123.871 118.600 -0.105 0.000 2.256 113 c HA 0.529 5.099 4.570 -0.000 0.000 0.333 113 c C -0.028 173.887 174.090 -0.291 0.000 1.183 113 c CA -0.869 55.124 56.329 -0.560 0.000 1.692 113 c CB -2.239 39.872 42.510 -0.664 0.000 2.274 113 c HN 0.582 nan 8.230 nan 0.000 0.509 114 L N 5.136 126.204 121.223 -0.257 0.000 2.464 114 L HA 0.207 4.547 4.340 -0.000 0.000 0.264 114 L C 1.621 178.394 176.870 -0.162 0.000 1.199 114 L CA 0.557 55.304 54.840 -0.155 0.000 0.818 114 L CB 0.082 42.074 42.059 -0.111 0.000 1.102 114 L HN 0.740 nan 8.230 nan 0.000 0.473 115 Q N 1.257 120.990 119.800 -0.111 0.000 2.173 115 Q HA -0.247 4.093 4.340 -0.000 0.000 0.208 115 Q C 1.256 177.188 176.000 -0.113 0.000 0.989 115 Q CA 2.295 58.038 55.803 -0.100 0.000 0.872 115 Q CB -0.088 28.608 28.738 -0.069 0.000 0.909 115 Q HN 0.799 nan 8.270 nan 0.000 0.420 116 N N -0.078 118.556 118.700 -0.111 0.000 2.575 116 N HA -0.034 4.706 4.740 -0.000 0.000 0.192 116 N C -0.398 175.025 175.510 -0.146 0.000 1.200 116 N CA 0.442 53.427 53.050 -0.109 0.000 0.897 116 N CB -0.011 38.425 38.487 -0.086 0.000 0.990 116 N HN 0.183 nan 8.380 nan 0.000 0.449 117 L N -1.700 119.406 121.223 -0.195 0.000 3.598 117 L HA -0.286 4.054 4.340 -0.000 0.000 0.422 117 L C -0.951 175.731 176.870 -0.313 0.000 1.262 117 L CA 0.822 55.506 54.840 -0.260 0.000 0.889 117 L CB -2.058 39.874 42.059 -0.210 0.000 1.857 117 L HN 0.513 nan 8.230 nan 0.000 0.858 118 K N -1.513 118.681 120.400 -0.344 0.000 2.512 118 K HA 0.581 4.901 4.320 -0.000 0.000 0.263 118 K C -0.972 175.403 176.600 -0.375 0.000 0.966 118 K CA -0.865 55.224 56.287 -0.329 0.000 0.851 118 K CB 1.041 33.459 32.500 -0.136 0.000 1.395 118 K HN 0.037 nan 8.250 nan 0.000 0.440 119 W N 2.138 123.403 121.300 -0.058 0.000 2.272 119 W HA 0.191 4.851 4.660 -0.000 0.000 0.318 119 W C 0.535 177.029 176.519 -0.041 0.000 1.255 119 W CA -0.272 57.037 57.345 -0.060 0.000 1.200 119 W CB 0.873 30.295 29.460 -0.063 0.000 1.170 119 W HN 0.574 nan 8.180 nan 0.000 0.549 120 S N 1.054 116.884 115.700 0.217 0.000 2.553 120 S HA -0.005 4.465 4.470 -0.000 0.000 0.271 120 S C 0.310 174.974 174.600 0.107 0.000 1.362 120 S CA -0.677 57.592 58.200 0.115 0.000 1.010 120 S CB -0.178 63.077 63.200 0.092 0.000 0.865 120 S HN 0.473 nan 8.310 nan 0.000 0.543 121 T N 1.398 115.990 114.554 0.064 0.000 2.939 121 T HA 0.362 4.712 4.350 -0.000 0.000 0.312 121 T C 0.372 175.105 174.700 0.055 0.000 1.064 121 T CA 0.202 62.332 62.100 0.049 0.000 1.136 121 T CB -0.079 68.807 68.868 0.031 0.000 1.035 121 T HN 0.994 nan 8.240 nan 0.000 0.538 122 A N 2.900 125.742 122.820 0.036 0.000 2.276 122 A HA 0.612 4.932 4.320 -0.000 0.000 0.300 122 A C 0.389 177.977 177.584 0.007 0.000 1.235 122 A CA -0.797 51.255 52.037 0.026 0.000 0.867 122 A CB 0.200 19.181 19.000 -0.032 0.000 1.137 122 A HN 1.031 nan 8.150 nan 0.000 0.527 123 V N 0.933 120.883 119.914 0.061 0.000 2.881 123 V HA 0.579 4.699 4.120 -0.000 0.000 0.316 123 V C 0.099 176.134 176.094 -0.099 0.000 1.070 123 V CA -0.839 61.478 62.300 0.028 0.000 0.976 123 V CB 1.803 33.684 31.823 0.098 0.000 1.038 123 V HN 0.802 nan 8.190 nan 0.000 0.446 124 E N 3.354 123.481 120.200 -0.121 0.000 2.222 124 E HA 0.078 4.428 4.350 -0.000 0.000 0.312 124 E C 0.351 176.855 176.600 -0.161 0.000 1.263 124 E CA 0.137 56.401 56.400 -0.226 0.000 1.356 124 E CB -0.533 29.098 29.700 -0.115 0.000 1.180 124 E HN 0.884 nan 8.360 nan 0.000 0.494 125 F N -1.352 118.565 119.950 -0.055 0.000 2.456 125 F HA 0.094 4.621 4.527 -0.000 0.000 0.298 125 F C 0.945 176.736 175.800 -0.015 0.000 1.104 125 F CA -0.663 57.316 58.000 -0.036 0.000 1.435 125 F CB -0.043 38.926 39.000 -0.051 0.000 1.078 125 F HN 0.033 nan 8.300 nan 0.000 0.546 126 c N 3.538 121.942 118.600 -0.326 0.000 2.250 126 c HA 0.500 5.069 4.570 -0.000 0.000 0.319 126 c C 0.258 174.350 174.090 0.004 0.000 1.124 126 c CA -0.966 55.305 56.329 -0.097 0.000 1.527 126 c CB -0.670 41.715 42.510 -0.208 0.000 2.001 126 c HN 0.100 nan 8.230 nan 0.000 0.435 127 K N 2.008 122.464 120.400 0.092 0.000 2.090 127 K HA 0.373 4.693 4.320 -0.000 0.000 0.249 127 K C 0.215 176.907 176.600 0.152 0.000 0.995 127 K CA -0.399 55.957 56.287 0.115 0.000 0.914 127 K CB 0.577 33.105 32.500 0.046 0.000 1.057 127 K HN 0.518 nan 8.250 nan 0.000 0.462 128 K N 2.106 122.533 120.400 0.045 0.000 2.350 128 K HA 0.067 4.387 4.320 -0.000 0.000 0.279 128 K C 0.014 176.557 176.600 -0.094 0.000 1.027 128 K CA 0.110 56.311 56.287 -0.143 0.000 0.969 128 K CB 0.567 33.002 32.500 -0.109 0.000 0.954 128 K HN 0.308 nan 8.250 nan 0.000 0.474 129 K N 0.875 121.184 120.400 -0.152 0.000 2.230 129 K HA 0.040 4.360 4.320 -0.000 0.000 0.253 129 K C 0.283 176.829 176.600 -0.090 0.000 1.008 129 K CA -0.005 56.212 56.287 -0.117 0.000 0.910 129 K CB 0.881 33.273 32.500 -0.180 0.000 0.994 129 K HN 0.428 nan 8.250 nan 0.000 0.495 130 S N 0.386 116.034 115.700 -0.087 0.000 2.578 130 S HA 0.326 4.796 4.470 -0.000 0.000 0.301 130 S C -0.470 174.041 174.600 -0.148 0.000 1.091 130 S CA -0.941 57.205 58.200 -0.091 0.000 1.032 130 S CB 0.832 64.006 63.200 -0.044 0.000 1.064 130 S HN 0.599 nan 8.310 nan 0.000 0.508 131 c N 4.228 122.687 118.600 -0.234 0.000 2.459 131 c HA 0.591 5.161 4.570 -0.000 0.000 0.374 131 c C -2.046 171.982 174.090 -0.103 0.000 1.241 131 c CA -1.189 54.898 56.329 -0.404 0.000 2.352 131 c CB 0.378 42.187 42.510 -1.168 0.000 2.490 131 c HN 0.747 nan 8.230 nan 0.000 0.583 132 P HA -0.040 nan 4.420 nan 0.000 0.270 132 P C -0.402 177.110 177.300 0.353 0.000 1.216 132 P CA 0.182 63.378 63.100 0.161 0.000 0.788 132 P CB 0.253 32.065 31.700 0.187 0.000 0.883 133 N N 1.664 120.498 118.700 0.224 0.000 2.447 133 N HA -0.029 4.711 4.740 -0.000 0.000 0.263 133 N C -1.280 174.349 175.510 0.198 0.000 1.226 133 N CA -1.025 52.142 53.050 0.196 0.000 0.906 133 N CB 0.237 38.782 38.487 0.096 0.000 1.060 133 N HN 0.248 nan 8.380 nan 0.000 0.468 134 P HA -0.063 nan 4.420 nan 0.000 0.217 134 P C 0.800 178.020 177.300 -0.132 0.000 1.148 134 P CA 1.204 64.200 63.100 -0.175 0.000 0.828 134 P CB 0.045 31.596 31.700 -0.247 0.000 0.783 135 G N -1.358 107.411 108.800 -0.052 0.000 2.669 135 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.250 135 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.250 135 G C -0.506 174.350 174.900 -0.074 0.000 1.247 135 G CA 0.176 45.242 45.100 -0.056 0.000 0.958 135 G HN 0.419 nan 8.290 nan 0.000 0.559 136 E N -1.375 118.764 120.200 -0.102 0.000 2.439 136 E HA 0.667 5.017 4.350 -0.000 0.000 0.279 136 E C -1.313 175.203 176.600 -0.141 0.000 1.077 136 E CA -0.615 55.722 56.400 -0.104 0.000 0.849 136 E CB 1.617 31.271 29.700 -0.076 0.000 1.408 136 E HN 0.777 nan 8.360 nan 0.000 0.457 137 I N 1.793 122.280 120.570 -0.139 0.000 2.439 137 I HA 0.432 4.602 4.170 -0.000 0.000 0.285 137 I C -0.335 175.684 176.117 -0.164 0.000 1.021 137 I CA -0.900 60.300 61.300 -0.167 0.000 1.091 137 I CB 1.766 39.656 38.000 -0.184 0.000 1.242 137 I HN 0.346 nan 8.210 nan 0.000 0.439 138 R N 6.956 127.355 120.500 -0.168 0.000 2.473 138 R HA 0.013 4.353 4.340 -0.000 0.000 0.315 138 R C 0.192 176.303 176.300 -0.314 0.000 0.972 138 R CA 0.566 56.551 56.100 -0.192 0.000 1.047 138 R CB 0.010 30.214 30.300 -0.159 0.000 0.932 138 R HN 0.753 nan 8.270 nan 0.000 0.411 139 N N 1.686 120.179 118.700 -0.345 0.000 2.735 139 N HA -0.172 4.568 4.740 -0.000 0.000 0.248 139 N C -0.526 174.730 175.510 -0.423 0.000 1.083 139 N CA 1.462 54.176 53.050 -0.559 0.000 0.703 139 N CB -1.099 36.531 38.487 -1.428 0.000 1.005 139 N HN 0.823 nan 8.380 nan 0.000 0.550 140 G N -1.071 107.588 108.800 -0.235 0.000 2.687 140 G HA2 0.683 4.643 3.960 -0.000 0.000 0.291 140 G HA3 0.683 4.643 3.960 -0.000 0.000 0.291 140 G C -1.529 173.315 174.900 -0.093 0.000 1.420 140 G CA -0.543 44.467 45.100 -0.149 0.000 0.796 140 G HN 0.036 nan 8.290 nan 0.000 0.485 141 Q N -0.647 119.123 119.800 -0.050 0.000 2.379 141 Q HA 0.485 4.825 4.340 -0.000 0.000 0.278 141 Q C -1.200 174.814 176.000 0.024 0.000 1.068 141 Q CA -0.695 55.092 55.803 -0.027 0.000 0.816 141 Q CB 3.171 31.892 28.738 -0.030 0.000 1.387 141 Q HN 0.472 nan 8.270 nan 0.000 0.413 142 I N 1.264 121.846 120.570 0.021 0.000 2.362 142 I HA 0.232 4.402 4.170 -0.000 0.000 0.289 142 I C -0.646 175.452 176.117 -0.032 0.000 0.994 142 I CA -0.698 60.638 61.300 0.060 0.000 1.158 142 I CB 1.531 39.568 38.000 0.062 0.000 1.315 142 I HN 0.448 nan 8.210 nan 0.000 0.451 143 D N 6.824 127.168 120.400 -0.093 0.000 2.412 143 D HA 0.264 4.904 4.640 -0.000 0.000 0.224 143 D C -0.709 175.511 176.300 -0.133 0.000 1.093 143 D CA -0.260 53.675 54.000 -0.108 0.000 0.850 143 D CB 1.411 42.140 40.800 -0.118 0.000 1.046 143 D HN 0.130 nan 8.370 nan 0.000 0.507 144 V N 7.727 127.591 119.914 -0.084 0.000 2.259 144 V HA 0.215 4.335 4.120 -0.000 0.000 0.267 144 V C -0.956 175.111 176.094 -0.046 0.000 1.051 144 V CA -0.978 61.285 62.300 -0.062 0.000 0.830 144 V CB 0.817 32.629 31.823 -0.017 0.000 1.080 144 V HN 0.534 nan 8.190 nan 0.000 0.467 145 P HA 0.040 nan 4.420 nan 0.000 0.215 145 P C 0.857 178.139 177.300 -0.031 0.000 1.157 145 P CA 1.034 64.105 63.100 -0.048 0.000 0.859 145 P CB 0.477 32.139 31.700 -0.062 0.000 0.786 146 G N -0.745 108.040 108.800 -0.026 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 0.389 175.290 174.900 0.001 0.000 1.491 146 G CA 0.076 45.167 45.100 -0.016 0.000 1.008 146 G HN 0.454 nan 8.290 nan 0.000 0.515 147 G N 1.212 110.020 108.800 0.013 0.000 2.707 147 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.279 147 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.279 147 G C 0.716 175.664 174.900 0.078 0.000 1.345 147 G CA 0.272 45.393 45.100 0.035 0.000 0.912 147 G HN 1.639 nan 8.290 nan 0.000 0.563 148 I N -2.677 117.951 120.570 0.097 0.000 3.326 148 I HA 0.517 4.687 4.170 -0.000 0.000 0.336 148 I C 0.517 176.617 176.117 -0.029 0.000 1.543 148 I CA -0.752 60.641 61.300 0.156 0.000 1.013 148 I CB -0.215 37.998 38.000 0.355 0.000 1.468 148 I HN 0.347 nan 8.210 nan 0.000 0.515 149 L N 0.865 122.067 121.223 -0.036 0.000 2.482 149 L HA 0.302 4.642 4.340 -0.000 0.000 0.242 149 L C 0.150 176.972 176.870 -0.080 0.000 1.210 149 L CA -0.428 54.375 54.840 -0.063 0.000 0.819 149 L CB 0.901 42.932 42.059 -0.046 0.000 1.203 149 L HN 0.324 nan 8.230 nan 0.000 0.495 150 F N 0.672 120.484 119.950 -0.230 0.000 2.538 150 F HA 0.263 4.790 4.527 -0.000 0.000 0.382 150 F C 0.916 176.612 175.800 -0.172 0.000 1.069 150 F CA 0.897 58.748 58.000 -0.249 0.000 1.138 150 F CB 0.036 38.833 39.000 -0.338 0.000 1.068 150 F HN 0.619 nan 8.300 nan 0.000 0.556 151 G N 3.494 112.040 108.800 -0.425 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 0.270 175.101 174.900 -0.115 0.000 0.996 151 G CA -0.245 44.593 45.100 -0.436 0.000 0.645 151 G HN 1.186 nan 8.290 nan 0.000 0.498 152 A N 0.001 122.775 122.820 -0.077 0.000 2.386 152 A HA 0.674 4.994 4.320 -0.000 0.000 0.246 152 A C 0.535 178.138 177.584 0.031 0.000 1.089 152 A CA 1.498 53.531 52.037 -0.006 0.000 0.790 152 A CB 0.332 19.345 19.000 0.023 0.000 1.042 152 A HN 0.951 nan 8.150 nan 0.000 0.497 153 T N 0.919 115.429 114.554 -0.074 0.000 2.886 153 T HA 0.567 4.916 4.350 -0.000 0.000 0.292 153 T C -0.291 174.223 174.700 -0.310 0.000 1.012 153 T CA -0.061 61.809 62.100 -0.382 0.000 0.982 153 T CB 0.939 69.461 68.868 -0.576 0.000 1.018 153 T HN 0.820 nan 8.240 nan 0.000 0.451 154 I N -0.184 120.122 120.570 -0.440 0.000 2.689 154 I HA 0.889 5.059 4.170 -0.000 0.000 0.299 154 I C -0.240 175.392 176.117 -0.809 0.000 1.059 154 I CA -0.929 60.074 61.300 -0.494 0.000 1.055 154 I CB 2.430 40.140 38.000 -0.484 0.000 1.243 154 I HN 0.635 nan 8.210 nan 0.000 0.425 155 S N 3.363 118.635 115.700 -0.713 0.000 2.607 155 S HA 0.768 5.238 4.470 -0.000 0.000 0.303 155 S C -0.934 173.202 174.600 -0.772 0.000 1.086 155 S CA -0.692 57.042 58.200 -0.776 0.000 0.995 155 S CB 1.462 64.434 63.200 -0.379 0.000 1.084 155 S HN 0.566 nan 8.310 nan 0.000 0.507 156 F N 0.979 120.849 119.950 -0.133 0.000 2.540 156 F HA 0.685 5.212 4.527 -0.000 0.000 0.317 156 F C 0.552 176.290 175.800 -0.104 0.000 1.104 156 F CA -0.743 57.181 58.000 -0.126 0.000 0.913 156 F CB 2.422 41.345 39.000 -0.128 0.000 1.170 156 F HN 0.833 nan 8.300 nan 0.000 0.450 157 S N 0.810 116.559 115.700 0.081 0.000 2.634 157 S HA 0.746 5.216 4.470 -0.000 0.000 0.296 157 S C -1.467 173.123 174.600 -0.018 0.000 1.104 157 S CA -0.755 57.448 58.200 0.006 0.000 0.920 157 S CB 1.814 65.000 63.200 -0.022 0.000 1.111 157 S HN 0.698 nan 8.310 nan 0.000 0.493 158 c N 2.291 120.869 118.600 -0.036 0.000 2.301 158 c HA 0.510 5.080 4.570 -0.000 0.000 0.323 158 c C 0.647 174.728 174.090 -0.015 0.000 1.265 158 c CA -0.675 55.630 56.329 -0.040 0.000 1.503 158 c CB -0.591 41.894 42.510 -0.042 0.000 2.195 158 c HN 1.053 nan 8.230 nan 0.000 0.477 159 N N 1.840 120.539 118.700 -0.003 0.000 2.265 159 N HA 0.014 4.754 4.740 -0.000 0.000 0.231 159 N C 0.157 175.699 175.510 0.053 0.000 1.266 159 N CA 0.521 53.594 53.050 0.039 0.000 0.862 159 N CB 0.481 39.011 38.487 0.072 0.000 1.100 159 N HN 0.680 nan 8.380 nan 0.000 0.439 160 T N 0.528 115.039 114.554 -0.071 0.000 2.905 160 T HA 0.228 4.578 4.350 -0.000 0.000 0.299 160 T C 1.423 175.870 174.700 -0.422 0.000 1.024 160 T CA 0.363 62.286 62.100 -0.295 0.000 1.151 160 T CB 0.437 69.049 68.868 -0.427 0.000 0.987 160 T HN 0.830 nan 8.240 nan 0.000 0.535 161 G N 1.612 110.095 108.800 -0.528 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 -0.224 174.306 174.900 -0.616 0.000 0.986 161 G CA -0.396 44.371 45.100 -0.554 0.000 0.643 161 G HN 0.751 nan 8.290 nan 0.000 0.522 162 Y N 0.023 120.209 120.300 -0.190 0.000 2.446 162 Y HA 0.687 5.237 4.550 -0.000 0.000 0.345 162 Y C 0.326 176.112 175.900 -0.190 0.000 0.984 162 Y CA -0.965 57.035 58.100 -0.167 0.000 1.058 162 Y CB 1.895 40.278 38.460 -0.129 0.000 1.220 162 Y HN 0.061 nan 8.280 nan 0.000 0.455 163 K N 3.221 123.581 120.400 -0.066 0.000 2.206 163 K HA 0.475 4.795 4.320 -0.000 0.000 0.264 163 K C -1.201 175.196 176.600 -0.338 0.000 0.967 163 K CA -0.754 55.383 56.287 -0.249 0.000 0.844 163 K CB 1.159 33.433 32.500 -0.376 0.000 1.099 163 K HN 0.761 nan 8.250 nan 0.000 0.441 164 L N 4.500 125.533 121.223 -0.317 0.000 2.410 164 L HA 0.294 4.633 4.340 -0.000 0.000 0.273 164 L C -1.357 175.281 176.870 -0.387 0.000 1.152 164 L CA -0.017 54.680 54.840 -0.238 0.000 0.855 164 L CB 0.172 42.160 42.059 -0.119 0.000 1.129 164 L HN 0.556 nan 8.230 nan 0.000 0.463 165 F N 4.774 124.713 119.950 -0.018 0.000 2.500 165 F HA 0.738 5.265 4.527 -0.000 0.000 0.349 165 F C 0.556 176.341 175.800 -0.025 0.000 1.127 165 F CA -0.024 57.967 58.000 -0.016 0.000 0.998 165 F CB 1.344 40.333 39.000 -0.018 0.000 1.237 165 F HN 0.680 nan 8.300 nan 0.000 0.439 166 G N 1.046 109.958 108.800 0.187 0.000 2.270 166 G HA2 0.103 4.063 3.960 -0.000 0.000 0.268 166 G HA3 0.103 4.063 3.960 -0.000 0.000 0.268 166 G C -1.192 173.767 174.900 0.097 0.000 1.312 166 G CA -0.883 44.279 45.100 0.102 0.000 1.050 166 G HN 0.518 nan 8.290 nan 0.000 0.474 167 S N -0.016 115.742 115.700 0.097 0.000 2.549 167 S HA 0.420 4.890 4.470 -0.000 0.000 0.283 167 S C 1.555 176.323 174.600 0.280 0.000 1.320 167 S CA 0.608 58.910 58.200 0.171 0.000 1.058 167 S CB 1.364 64.688 63.200 0.208 0.000 0.882 167 S HN 1.593 nan 8.310 nan 0.000 0.498 168 T N -1.587 113.096 114.554 0.216 0.000 3.081 168 T HA 0.252 4.602 4.350 -0.000 0.000 0.250 168 T C 0.642 175.337 174.700 -0.009 0.000 1.100 168 T CA 0.242 62.446 62.100 0.172 0.000 1.038 168 T CB -0.370 68.530 68.868 0.053 0.000 0.962 168 T HN 0.764 nan 8.240 nan 0.000 0.516 169 S N -0.662 115.011 115.700 -0.044 0.000 2.672 169 S HA 0.736 5.206 4.470 -0.000 0.000 0.271 169 S C -1.139 173.358 174.600 -0.173 0.000 1.171 169 S CA -0.785 57.113 58.200 -0.503 0.000 0.817 169 S CB 1.883 64.876 63.200 -0.345 0.000 1.150 169 S HN 0.246 nan 8.310 nan 0.000 0.478 170 S N -0.437 115.040 115.700 -0.371 0.000 2.537 170 S HA 0.774 5.244 4.470 -0.000 0.000 0.271 170 S C -2.234 172.314 174.600 -0.088 0.000 1.148 170 S CA -0.679 57.542 58.200 0.036 0.000 0.868 170 S CB 0.700 64.037 63.200 0.228 0.000 1.115 170 S HN 0.564 nan 8.310 nan 0.000 0.461 171 F N 1.516 121.660 119.950 0.323 0.000 2.532 171 F HA 0.492 5.019 4.527 -0.000 0.000 0.321 171 F C 0.460 176.409 175.800 0.249 0.000 1.089 171 F CA -0.833 57.329 58.000 0.270 0.000 0.926 171 F CB 1.425 40.495 39.000 0.116 0.000 1.168 171 F HN 0.593 nan 8.300 nan 0.000 0.459 172 c N 6.099 124.805 118.600 0.175 0.000 2.218 172 c HA 0.607 5.177 4.570 -0.000 0.000 0.353 172 c C -0.500 173.650 174.090 0.100 0.000 1.070 172 c CA -0.525 55.696 56.329 -0.180 0.000 1.497 172 c CB -2.364 39.858 42.510 -0.480 0.000 1.951 172 c HN 0.470 nan 8.230 nan 0.000 0.493 173 L N 6.327 127.634 121.223 0.139 0.000 2.358 173 L HA 0.556 4.896 4.340 -0.000 0.000 0.268 173 L C 0.476 177.409 176.870 0.104 0.000 1.032 173 L CA -0.830 54.148 54.840 0.232 0.000 0.805 173 L CB 0.962 43.118 42.059 0.163 0.000 1.253 173 L HN 0.518 nan 8.230 nan 0.000 0.452 174 I N 1.443 122.045 120.570 0.052 0.000 2.471 174 I HA 0.171 4.341 4.170 -0.000 0.000 0.286 174 I C 0.062 176.127 176.117 -0.086 0.000 1.079 174 I CA 0.253 61.433 61.300 -0.200 0.000 1.398 174 I CB 1.105 38.891 38.000 -0.357 0.000 1.403 174 I HN 0.712 nan 8.210 nan 0.000 0.530 175 S N 6.594 122.235 115.700 -0.098 0.000 2.328 175 S HA 0.621 5.091 4.470 -0.000 0.000 0.204 175 S C 0.568 175.135 174.600 -0.056 0.000 1.475 175 S CA 0.079 58.249 58.200 -0.050 0.000 1.148 175 S CB 0.323 63.504 63.200 -0.032 0.000 1.077 175 S HN 1.563 nan 8.310 nan 0.000 0.479 176 G N 3.974 112.744 108.800 -0.050 0.000 2.574 176 G HA2 -0.441 3.519 3.960 -0.000 0.000 0.301 176 G HA3 -0.441 3.519 3.960 -0.000 0.000 0.301 176 G C 1.338 176.201 174.900 -0.061 0.000 1.166 176 G CA 1.173 46.247 45.100 -0.043 0.000 0.971 176 G HN 1.748 nan 8.290 nan 0.000 0.542 177 S N 0.261 115.930 115.700 -0.052 0.000 2.370 177 S HA 0.138 4.608 4.470 -0.000 0.000 0.226 177 S C 1.664 176.211 174.600 -0.087 0.000 1.033 177 S CA 2.320 60.486 58.200 -0.056 0.000 1.011 177 S CB -0.605 62.571 63.200 -0.039 0.000 0.852 177 S HN 2.083 nan 8.310 nan 0.000 0.457 178 S N 0.909 116.548 115.700 -0.101 0.000 2.788 178 S HA 0.777 5.247 4.470 -0.000 0.000 0.291 178 S C -0.382 174.100 174.600 -0.197 0.000 1.061 178 S CA -0.325 57.790 58.200 -0.141 0.000 0.923 178 S CB 1.024 64.160 63.200 -0.106 0.000 1.339 178 S HN 1.049 nan 8.310 nan 0.000 0.591 179 V N -0.934 118.852 119.914 -0.213 0.000 2.588 179 V HA 0.775 4.895 4.120 -0.000 0.000 0.304 179 V C -1.415 174.559 176.094 -0.200 0.000 1.042 179 V CA -0.523 61.639 62.300 -0.229 0.000 0.877 179 V CB 1.335 32.985 31.823 -0.289 0.000 0.996 179 V HN 0.851 nan 8.190 nan 0.000 0.425 180 Q N 2.664 122.369 119.800 -0.158 0.000 2.495 180 Q HA 0.413 4.753 4.340 -0.000 0.000 0.287 180 Q C -1.442 174.491 176.000 -0.112 0.000 1.078 180 Q CA -0.390 55.317 55.803 -0.160 0.000 0.793 180 Q CB 2.647 31.365 28.738 -0.034 0.000 1.459 180 Q HN 0.933 nan 8.270 nan 0.000 0.422 181 W N 2.138 123.482 121.300 0.073 0.000 2.489 181 W HA -0.048 4.612 4.660 -0.000 0.000 0.327 181 W C 1.854 178.438 176.519 0.109 0.000 1.436 181 W CA 0.497 57.900 57.345 0.097 0.000 1.315 181 W CB 0.466 29.980 29.460 0.089 0.000 1.373 181 W HN 0.835 nan 8.180 nan 0.000 0.557 182 S N 1.774 117.717 115.700 0.404 0.000 2.380 182 S HA -0.225 4.244 4.470 -0.000 0.000 0.229 182 S C 0.373 175.127 174.600 0.256 0.000 1.050 182 S CA 1.445 59.821 58.200 0.294 0.000 1.100 182 S CB -0.277 63.122 63.200 0.332 0.000 0.984 182 S HN 0.500 nan 8.310 nan 0.000 0.434 183 D N 2.253 122.827 120.400 0.290 0.000 2.350 183 D HA 0.546 5.186 4.640 -0.000 0.000 0.238 183 D C -2.826 173.570 176.300 0.159 0.000 0.989 183 D CA -1.644 52.480 54.000 0.206 0.000 0.921 183 D CB 1.591 42.516 40.800 0.208 0.000 1.297 183 D HN 0.287 nan 8.370 nan 0.000 0.490 184 P HA 0.194 nan 4.420 nan 0.000 0.284 184 P C -0.145 177.051 177.300 -0.174 0.000 1.258 184 P CA -0.786 62.300 63.100 -0.024 0.000 0.824 184 P CB 0.948 32.641 31.700 -0.013 0.000 1.038 185 L N 3.819 124.850 121.223 -0.320 0.000 2.593 185 L HA 0.060 4.400 4.340 -0.000 0.000 0.287 185 L C -1.488 175.136 176.870 -0.410 0.000 1.243 185 L CA -0.496 53.992 54.840 -0.585 0.000 0.890 185 L CB -1.407 40.374 42.059 -0.463 0.000 1.134 185 L HN 0.429 nan 8.230 nan 0.000 0.502 186 P HA 0.202 nan 4.420 nan 0.000 0.302 186 P C -1.038 176.171 177.300 -0.152 0.000 1.307 186 P CA -0.647 62.325 63.100 -0.214 0.000 0.754 186 P CB 0.832 32.443 31.700 -0.149 0.000 1.298 187 E N -0.851 119.328 120.200 -0.035 0.000 2.191 187 E HA 0.293 4.643 4.350 -0.000 0.000 0.263 187 E C -1.096 175.515 176.600 0.017 0.000 0.881 187 E CA -0.619 55.781 56.400 -0.001 0.000 0.757 187 E CB 1.074 30.815 29.700 0.069 0.000 1.147 187 E HN 0.275 nan 8.360 nan 0.000 0.414 188 c N 5.886 124.452 118.600 -0.057 0.000 2.210 188 c HA 0.280 4.850 4.570 -0.000 0.000 0.377 188 c C 0.542 174.650 174.090 0.029 0.000 1.037 188 c CA -0.374 55.909 56.329 -0.076 0.000 1.405 188 c CB -1.424 40.949 42.510 -0.228 0.000 1.802 188 c HN 0.510 nan 8.230 nan 0.000 0.495 189 R N 1.729 122.312 120.500 0.139 0.000 2.531 189 R HA 0.238 4.577 4.340 -0.000 0.000 0.273 189 R C 0.312 176.734 176.300 0.204 0.000 1.070 189 R CA -0.246 55.992 56.100 0.229 0.000 1.112 189 R CB 0.925 31.498 30.300 0.455 0.000 1.049 189 R HN 0.654 nan 8.270 nan 0.000 0.508 190 E N 2.980 123.231 120.200 0.086 0.000 2.194 190 E HA 0.098 4.448 4.350 -0.000 0.000 0.284 190 E C -0.366 175.946 176.600 -0.480 0.000 1.035 190 E CA -0.421 55.819 56.400 -0.267 0.000 0.836 190 E CB 0.632 30.107 29.700 -0.375 0.000 1.070 190 E HN 0.338 nan 8.360 nan 0.000 0.401 191 I N 4.141 124.463 120.570 -0.413 0.000 2.754 191 I HA -0.016 4.154 4.170 -0.000 0.000 0.285 191 I C -0.432 175.451 176.117 -0.389 0.000 1.166 191 I CA 0.198 61.314 61.300 -0.307 0.000 1.417 191 I CB 0.200 38.074 38.000 -0.209 0.000 1.382 191 I HN 0.457 nan 8.210 nan 0.000 0.588 192 Y N 3.584 123.858 120.300 -0.043 0.000 2.446 192 Y HA 0.382 4.932 4.550 -0.000 0.000 0.345 192 Y C -0.096 175.768 175.900 -0.059 0.000 0.984 192 Y CA -1.077 57.007 58.100 -0.026 0.000 1.058 192 Y CB 1.734 40.204 38.460 0.018 0.000 1.220 192 Y HN 0.484 nan 8.280 nan 0.000 0.455 193 c N 6.320 124.973 118.600 0.087 0.000 2.452 193 c HA 0.404 4.974 4.570 -0.000 0.000 0.379 193 c C -1.831 172.283 174.090 0.041 0.000 1.275 193 c CA -1.463 54.763 56.329 -0.171 0.000 2.056 193 c CB 0.022 42.074 42.510 -0.764 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 -0.450 177.087 177.300 0.396 0.000 1.193 194 P CA 0.258 63.481 63.100 0.204 0.000 0.770 194 P CB 0.398 32.208 31.700 0.183 0.000 0.836 195 A N 5.192 128.193 122.820 0.301 0.000 2.583 195 A HA 0.108 4.428 4.320 -0.000 0.000 0.249 195 A C -1.537 176.214 177.584 0.279 0.000 1.035 195 A CA -0.662 51.553 52.037 0.297 0.000 0.777 195 A CB -1.491 17.607 19.000 0.164 0.000 0.942 195 A HN 0.455 nan 8.150 nan 0.000 0.516 196 P HA 0.094 nan 4.420 nan 0.000 0.261 196 P C -2.355 174.794 177.300 -0.250 0.000 1.183 196 P CA -0.707 62.128 63.100 -0.443 0.000 0.761 196 P CB -0.227 30.975 31.700 -0.830 0.000 0.785 197 P HA -0.011 nan 4.420 nan 0.000 0.269 197 P C -0.334 176.940 177.300 -0.043 0.000 1.211 197 P CA 0.434 63.464 63.100 -0.117 0.000 0.781 197 P CB 0.567 32.178 31.700 -0.148 0.000 0.877 198 Q N 0.766 120.546 119.800 -0.034 0.000 2.301 198 Q HA 0.573 4.913 4.340 -0.000 0.000 0.267 198 Q C 0.168 176.116 176.000 -0.086 0.000 1.035 198 Q CA -0.831 54.971 55.803 -0.002 0.000 0.856 198 Q CB 1.990 30.722 28.738 -0.011 0.000 1.337 198 Q HN 0.514 nan 8.270 nan 0.000 0.450 199 I N -2.240 118.261 120.570 -0.115 0.000 2.603 199 I HA 0.443 4.613 4.170 -0.000 0.000 0.300 199 I C -0.541 175.484 176.117 -0.153 0.000 1.017 199 I CA -0.966 60.217 61.300 -0.194 0.000 1.098 199 I CB 1.588 39.384 38.000 -0.340 0.000 1.279 199 I HN 0.165 nan 8.210 nan 0.000 0.437 200 D N 4.792 125.096 120.400 -0.159 0.000 2.383 200 D HA 0.104 4.744 4.640 -0.000 0.000 0.252 200 D C 0.007 176.146 176.300 -0.268 0.000 1.166 200 D CA 0.732 54.630 54.000 -0.170 0.000 0.879 200 D CB 0.276 40.995 40.800 -0.135 0.000 1.164 200 D HN 0.720 nan 8.370 nan 0.000 0.462 201 N N 1.065 119.570 118.700 -0.324 0.000 2.776 201 N HA -0.137 4.603 4.740 -0.000 0.000 0.249 201 N C 0.178 175.437 175.510 -0.418 0.000 1.111 201 N CA 1.230 53.937 53.050 -0.571 0.000 0.711 201 N CB -1.154 36.599 38.487 -1.224 0.000 1.065 201 N HN 0.621 nan 8.380 nan 0.000 0.556 202 G N -0.637 108.035 108.800 -0.214 0.000 2.721 202 G HA2 0.829 4.789 3.960 -0.000 0.000 0.296 202 G HA3 0.829 4.789 3.960 -0.000 0.000 0.296 202 G C -0.828 174.058 174.900 -0.023 0.000 1.383 202 G CA -0.408 44.634 45.100 -0.097 0.000 0.788 202 G HN 0.334 nan 8.290 nan 0.000 0.500 203 I N -2.891 117.710 120.570 0.052 0.000 3.093 203 I HA 0.645 4.815 4.170 -0.000 0.000 0.308 203 I C -1.232 174.923 176.117 0.062 0.000 1.303 203 I CA -1.358 59.972 61.300 0.050 0.000 0.975 203 I CB 2.303 40.309 38.000 0.009 0.000 1.286 203 I HN 0.395 nan 8.210 nan 0.000 0.459 204 I N 2.740 123.287 120.570 -0.038 0.000 2.315 204 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 204 I C -0.095 175.938 176.117 -0.139 0.000 1.006 204 I CA -0.415 60.760 61.300 -0.209 0.000 1.265 204 I CB 1.310 39.155 38.000 -0.260 0.000 1.387 204 I HN 0.561 nan 8.210 nan 0.000 0.475 205 Q N 5.873 125.575 119.800 -0.162 0.000 2.276 205 Q HA 0.178 4.518 4.340 -0.000 0.000 0.267 205 Q C 0.753 176.713 176.000 -0.066 0.000 1.135 205 Q CA -0.070 55.678 55.803 -0.091 0.000 0.910 205 Q CB 0.431 29.113 28.738 -0.094 0.000 1.271 205 Q HN 0.952 nan 8.270 nan 0.000 0.417 206 G N 3.102 111.880 108.800 -0.036 0.000 2.342 206 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.267 206 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.267 206 G C -0.177 174.726 174.900 0.006 0.000 0.922 206 G CA 0.405 45.494 45.100 -0.018 0.000 1.342 206 G HN 0.721 nan 8.290 nan 0.000 0.430 207 E N 0.180 120.384 120.200 0.007 0.000 2.383 207 E HA 0.588 4.938 4.350 -0.000 0.000 0.264 207 E C 0.844 177.456 176.600 0.021 0.000 1.050 207 E CA -0.281 56.160 56.400 0.068 0.000 0.896 207 E CB 0.507 30.228 29.700 0.036 0.000 0.982 207 E HN 0.549 nan 8.360 nan 0.000 0.424 208 R N 1.930 122.434 120.500 0.007 0.000 2.873 208 R HA 0.193 4.533 4.340 -0.000 0.000 0.264 208 R C 0.067 176.163 176.300 -0.339 0.000 1.026 208 R CA -0.476 55.440 56.100 -0.307 0.000 1.002 208 R CB 1.044 30.927 30.300 -0.696 0.000 1.174 208 R HN 0.666 nan 8.270 nan 0.000 0.488 209 D N -0.106 119.990 120.400 -0.507 0.000 2.117 209 D HA -0.072 4.568 4.640 -0.000 0.000 0.198 209 D C -0.469 175.373 176.300 -0.763 0.000 0.982 209 D CA 1.611 55.199 54.000 -0.687 0.000 0.828 209 D CB 0.238 40.422 40.800 -1.025 0.000 0.967 209 D HN 0.541 nan 8.370 nan 0.000 0.464 210 H N -3.092 115.782 119.070 -0.326 0.000 2.961 210 H HA 0.472 5.028 4.556 -0.000 0.000 0.371 210 H C -1.344 173.800 175.328 -0.306 0.000 1.190 210 H CA -0.884 54.962 56.048 -0.337 0.000 1.138 210 H CB 0.797 30.062 29.762 -0.828 0.000 1.816 210 H HN -0.159 nan 8.280 nan 0.000 0.551 211 Y N 0.366 120.813 120.300 0.245 0.000 2.326 211 Y HA 0.558 5.108 4.550 0.000 0.000 0.329 211 Y C 0.593 176.597 175.900 0.172 0.000 0.973 211 Y CA -0.757 57.460 58.100 0.194 0.000 1.162 211 Y CB 2.110 40.666 38.460 0.162 0.000 1.147 211 Y HN 0.973 nan 8.280 nan 0.000 0.456 212 G N 1.087 110.030 108.800 0.238 0.000 2.521 212 G HA2 0.246 4.206 3.960 -0.000 0.000 0.323 212 G HA3 0.246 4.206 3.960 -0.000 0.000 0.323 212 G C -1.380 173.546 174.900 0.043 0.000 1.211 212 G CA -0.756 44.386 45.100 0.070 0.000 0.979 212 G HN 0.580 nan 8.290 nan 0.000 0.490 213 Y N 0.304 120.521 120.300 -0.139 0.000 3.059 213 Y HA -0.038 4.512 4.550 -0.000 0.000 0.343 213 Y C 1.510 177.402 175.900 -0.013 0.000 1.273 213 Y CA 0.893 58.934 58.100 -0.100 0.000 1.572 213 Y CB 0.442 38.809 38.460 -0.155 0.000 1.228 213 Y HN 0.658 nan 8.280 nan 0.000 0.610 214 R N 1.171 121.360 120.500 -0.519 0.000 4.016 214 R HA -0.252 4.088 4.340 -0.000 0.000 0.385 214 R C -0.652 175.590 176.300 -0.095 0.000 1.158 214 R CA 1.331 57.179 56.100 -0.419 0.000 1.117 214 R CB -1.897 27.983 30.300 -0.701 0.000 1.635 214 R HN 0.883 nan 8.270 nan 0.000 0.560 215 Q N 0.222 120.042 119.800 0.033 0.000 2.243 215 Q HA 0.457 4.797 4.340 -0.000 0.000 0.252 215 Q C 0.403 176.583 176.000 0.299 0.000 0.909 215 Q CA 0.145 56.049 55.803 0.169 0.000 0.922 215 Q CB 1.844 30.730 28.738 0.247 0.000 1.215 215 Q HN 0.314 nan 8.270 nan 0.000 0.427 216 S N 0.669 116.544 115.700 0.292 0.000 2.689 216 S HA 0.705 5.175 4.470 -0.000 0.000 0.306 216 S C -0.903 173.806 174.600 0.181 0.000 1.104 216 S CA -0.786 57.586 58.200 0.287 0.000 0.973 216 S CB 2.018 65.333 63.200 0.192 0.000 1.121 216 S HN 0.423 nan 8.310 nan 0.000 0.523 217 V N 1.677 121.572 119.914 -0.032 0.000 2.524 217 V HA 0.640 4.760 4.120 -0.000 0.000 0.297 217 V C -0.891 174.966 176.094 -0.396 0.000 1.035 217 V CA -0.129 61.993 62.300 -0.296 0.000 0.867 217 V CB 1.438 32.831 31.823 -0.717 0.000 1.004 217 V HN 1.084 nan 8.190 nan 0.000 0.426 218 T N 7.330 121.676 114.554 -0.346 0.000 2.799 218 T HA 0.582 4.932 4.350 -0.000 0.000 0.286 218 T C -0.748 173.682 174.700 -0.449 0.000 0.973 218 T CA 0.169 62.039 62.100 -0.382 0.000 1.035 218 T CB 0.787 69.450 68.868 -0.342 0.000 0.932 218 T HN 0.621 nan 8.240 nan 0.000 0.469 219 Y N 0.873 121.016 120.300 -0.262 0.000 2.432 219 Y HA 0.587 5.137 4.550 -0.000 0.000 0.322 219 Y C 0.429 176.293 175.900 -0.060 0.000 1.246 219 Y CA -0.935 57.077 58.100 -0.147 0.000 1.268 219 Y CB 1.288 39.681 38.460 -0.112 0.000 1.276 219 Y HN 0.735 nan 8.280 nan 0.000 0.499 220 A N 1.207 124.134 122.820 0.179 0.000 2.442 220 A HA 0.514 4.834 4.320 -0.000 0.000 0.284 220 A C -0.976 176.673 177.584 0.108 0.000 1.058 220 A CA -0.719 51.411 52.037 0.154 0.000 0.738 220 A CB -0.082 18.979 19.000 0.102 0.000 1.242 220 A HN 0.833 nan 8.150 nan 0.000 0.421 221 c N 1.786 120.449 118.600 0.105 0.000 2.705 221 c HA 0.230 4.800 4.570 -0.000 0.000 0.382 221 c C 0.814 174.949 174.090 0.075 0.000 1.322 221 c CA -0.283 56.086 56.329 0.067 0.000 2.290 221 c CB -0.213 42.364 42.510 0.112 0.000 2.650 221 c HN 0.849 nan 8.230 nan 0.000 0.695 222 N N 1.494 120.230 118.700 0.060 0.000 2.509 222 N HA 0.155 4.895 4.740 -0.000 0.000 0.287 222 N C -0.234 175.446 175.510 0.284 0.000 1.121 222 N CA -0.327 52.796 53.050 0.121 0.000 0.977 222 N CB 0.528 39.031 38.487 0.026 0.000 1.167 222 N HN 0.525 nan 8.380 nan 0.000 0.476 223 K N 0.642 121.154 120.400 0.187 0.000 2.477 223 K HA -0.083 4.237 4.320 -0.000 0.000 0.275 223 K C 0.726 177.409 176.600 0.139 0.000 1.054 223 K CA 1.109 57.478 56.287 0.138 0.000 1.135 223 K CB -0.270 32.280 32.500 0.082 0.000 0.854 223 K HN 0.862 nan 8.250 nan 0.000 0.484 224 G N 3.609 112.429 108.800 0.034 0.000 2.175 224 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.244 224 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.244 224 G C -0.328 174.362 174.900 -0.350 0.000 0.982 224 G CA -0.270 44.739 45.100 -0.150 0.000 0.641 224 G HN 0.510 nan 8.290 nan 0.000 0.527 225 F N 1.288 121.236 119.950 -0.003 0.000 2.495 225 F HA 0.607 5.133 4.527 -0.000 0.000 0.327 225 F C 0.593 176.389 175.800 -0.006 0.000 1.103 225 F CA -0.550 57.447 58.000 -0.006 0.000 0.949 225 F CB 2.268 41.264 39.000 -0.005 0.000 1.142 225 F HN -0.054 nan 8.300 nan 0.000 0.457 226 T N 4.176 118.820 114.554 0.149 0.000 2.767 226 T HA 0.292 4.642 4.350 -0.000 0.000 0.288 226 T C -0.075 174.677 174.700 0.087 0.000 0.963 226 T CA -0.492 61.657 62.100 0.082 0.000 1.019 226 T CB 0.869 69.758 68.868 0.034 0.000 0.923 226 T HN 0.537 nan 8.240 nan 0.000 0.468 227 M N 4.740 124.377 119.600 0.062 0.000 2.156 227 M HA 0.353 4.833 4.480 -0.000 0.000 0.345 227 M C -1.061 175.255 176.300 0.027 0.000 1.398 227 M CA -0.174 55.156 55.300 0.050 0.000 1.148 227 M CB -0.247 32.395 32.600 0.070 0.000 1.663 227 M HN 0.554 nan 8.290 nan 0.000 0.464 228 I N 5.680 126.260 120.570 0.016 0.000 2.388 228 I HA 0.681 4.851 4.170 -0.000 0.000 0.281 228 I C 0.403 176.518 176.117 -0.003 0.000 1.046 228 I CA -0.413 60.891 61.300 0.006 0.000 1.187 228 I CB 0.563 38.565 38.000 0.004 0.000 1.351 228 I HN 0.883 nan 8.210 nan 0.000 0.472 229 G N 4.173 112.980 108.800 0.012 0.000 2.345 229 G HA2 0.052 4.012 3.960 -0.000 0.000 0.285 229 G HA3 0.052 4.012 3.960 -0.000 0.000 0.285 229 G C -1.399 173.531 174.900 0.050 0.000 1.297 229 G CA -0.830 44.277 45.100 0.012 0.000 0.875 229 G HN 0.255 nan 8.290 nan 0.000 0.506 230 E N 0.277 120.511 120.200 0.056 0.000 2.220 230 E HA 0.140 4.490 4.350 -0.000 0.000 0.272 230 E C 1.097 177.793 176.600 0.159 0.000 1.099 230 E CA -0.277 56.183 56.400 0.100 0.000 0.907 230 E CB 0.923 30.677 29.700 0.090 0.000 1.022 230 E HN 0.605 nan 8.360 nan 0.000 0.428 231 H N 2.322 121.429 119.070 0.061 0.000 2.496 231 H HA -0.148 4.408 4.556 -0.000 0.000 0.296 231 H C 0.268 175.662 175.328 0.109 0.000 1.107 231 H CA 1.390 57.483 56.048 0.075 0.000 1.263 231 H CB 0.405 30.200 29.762 0.054 0.000 1.369 231 H HN 0.364 nan 8.280 nan 0.000 0.541 232 S N -0.976 114.774 115.700 0.083 0.000 2.552 232 S HA 0.456 4.926 4.470 -0.000 0.000 0.272 232 S C -0.857 173.810 174.600 0.111 0.000 1.150 232 S CA -0.539 57.675 58.200 0.023 0.000 0.849 232 S CB 0.780 63.946 63.200 -0.057 0.000 1.113 232 S HN 0.398 nan 8.310 nan 0.000 0.458 233 I N 0.860 121.485 120.570 0.092 0.000 2.608 233 I HA 0.866 5.036 4.170 -0.000 0.000 0.295 233 I C -1.211 175.082 176.117 0.293 0.000 1.049 233 I CA -1.277 60.118 61.300 0.159 0.000 1.063 233 I CB 1.793 39.834 38.000 0.069 0.000 1.248 233 I HN 0.854 nan 8.210 nan 0.000 0.424 234 Y N 3.661 124.094 120.300 0.222 0.000 2.528 234 Y HA 0.658 5.208 4.550 -0.000 0.000 0.335 234 Y C -0.281 175.759 175.900 0.233 0.000 1.093 234 Y CA -1.997 56.240 58.100 0.228 0.000 1.134 234 Y CB 0.806 39.308 38.460 0.070 0.000 1.253 234 Y HN 0.782 nan 8.280 nan 0.000 0.478 235 c N 4.070 122.720 118.600 0.085 0.000 2.289 235 c HA 0.462 5.032 4.570 -0.000 0.000 0.340 235 c C 0.701 174.723 174.090 -0.114 0.000 1.152 235 c CA 0.051 56.187 56.329 -0.322 0.000 1.650 235 c CB -2.006 40.169 42.510 -0.559 0.000 2.203 235 c HN 0.978 nan 8.230 nan 0.000 0.511 236 T N 4.130 118.590 114.554 -0.157 0.000 2.869 236 T HA 0.470 4.820 4.350 -0.000 0.000 0.295 236 T C -0.368 174.365 174.700 0.055 0.000 0.987 236 T CA -0.358 61.755 62.100 0.020 0.000 1.109 236 T CB 0.858 69.691 68.868 -0.057 0.000 0.932 236 T HN 0.584 nan 8.240 nan 0.000 0.518 237 V N 5.295 125.342 119.914 0.223 0.000 2.293 237 V HA 0.363 4.483 4.120 -0.000 0.000 0.275 237 V C 0.057 176.116 176.094 -0.058 0.000 1.021 237 V CA -0.886 61.428 62.300 0.022 0.000 0.815 237 V CB 0.413 32.187 31.823 -0.080 0.000 1.025 237 V HN 0.948 nan 8.190 nan 0.000 0.448 238 N N 3.768 122.436 118.700 -0.053 0.000 2.419 238 N HA 0.291 5.031 4.740 -0.000 0.000 0.277 238 N C 0.128 175.595 175.510 -0.071 0.000 1.006 238 N CA -0.557 52.462 53.050 -0.053 0.000 0.923 238 N CB 0.817 39.287 38.487 -0.028 0.000 1.140 238 N HN 0.577 nan 8.380 nan 0.000 0.488 239 N N 2.560 121.213 118.700 -0.078 0.000 2.111 239 N HA -0.158 4.582 4.740 -0.000 0.000 0.281 239 N C -0.815 174.657 175.510 -0.063 0.000 1.384 239 N CA 0.903 53.907 53.050 -0.077 0.000 0.994 239 N CB 0.156 38.605 38.487 -0.063 0.000 1.411 239 N HN 0.619 nan 8.380 nan 0.000 0.485 240 D N 0.972 121.329 120.400 -0.072 0.000 2.692 240 D HA 0.085 4.725 4.640 -0.000 0.000 0.290 240 D C -0.129 176.115 176.300 -0.093 0.000 1.455 240 D CA -0.071 53.871 54.000 -0.097 0.000 0.796 240 D CB 0.605 41.339 40.800 -0.110 0.000 1.131 240 D HN 0.487 nan 8.370 nan 0.000 0.467 241 E N -0.223 119.934 120.200 -0.071 0.000 2.277 241 E HA 0.538 4.888 4.350 -0.000 0.000 0.274 241 E C 0.294 176.849 176.600 -0.074 0.000 1.022 241 E CA -0.632 55.732 56.400 -0.060 0.000 0.853 241 E CB 1.475 31.152 29.700 -0.038 0.000 1.086 241 E HN 0.074 nan 8.360 nan 0.000 0.397 242 G N 2.582 111.336 108.800 -0.078 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 -0.617 174.185 174.900 -0.162 0.000 1.182 242 G CA -0.016 45.010 45.100 -0.124 0.000 0.899 242 G HN 0.485 nan 8.290 nan 0.000 0.455 243 E N 1.464 121.540 120.200 -0.208 0.000 2.314 243 E HA 0.285 4.635 4.350 -0.000 0.000 0.272 243 E C -1.090 175.351 176.600 -0.265 0.000 0.884 243 E CA -0.934 55.356 56.400 -0.183 0.000 0.753 243 E CB 1.902 31.559 29.700 -0.071 0.000 1.213 243 E HN 0.530 nan 8.360 nan 0.000 0.432 244 W N 2.200 123.464 121.300 -0.059 0.000 2.238 244 W HA 0.059 4.719 4.660 -0.000 0.000 0.321 244 W C 1.685 178.100 176.519 -0.174 0.000 1.293 244 W CA -0.174 57.104 57.345 -0.112 0.000 1.204 244 W CB 1.116 30.526 29.460 -0.083 0.000 1.167 244 W HN 0.627 nan 8.180 nan 0.000 0.553 245 S N 1.696 117.367 115.700 -0.049 0.000 2.389 245 S HA -0.052 4.418 4.470 -0.000 0.000 0.231 245 S C 0.874 175.428 174.600 -0.077 0.000 1.052 245 S CA 1.198 59.237 58.200 -0.270 0.000 1.053 245 S CB -0.561 62.235 63.200 -0.673 0.000 0.886 245 S HN 0.761 nan 8.310 nan 0.000 0.456 246 G N 0.964 109.769 108.800 0.009 0.000 2.494 246 G HA2 0.522 4.482 3.960 -0.000 0.000 0.308 246 G HA3 0.522 4.482 3.960 -0.000 0.000 0.308 246 G C -3.342 171.564 174.900 0.010 0.000 1.263 246 G CA -0.682 44.426 45.100 0.014 0.000 0.840 246 G HN 0.188 nan 8.290 nan 0.000 0.479 247 P HA 0.397 nan 4.420 nan 0.000 0.274 247 P C -2.643 174.594 177.300 -0.105 0.000 1.231 247 P CA -1.036 62.026 63.100 -0.063 0.000 0.790 247 P CB 0.900 32.566 31.700 -0.056 0.000 0.951 248 P HA 0.295 nan 4.420 nan 0.000 0.282 248 P C -2.374 174.717 177.300 -0.349 0.000 1.249 248 P CA -1.836 61.044 63.100 -0.367 0.000 0.806 248 P CB -0.599 30.687 31.700 -0.689 0.000 0.984 249 P HA 0.032 nan 4.420 nan 0.000 0.271 249 P C -0.339 176.814 177.300 -0.246 0.000 1.238 249 P CA 0.323 63.311 63.100 -0.187 0.000 0.794 249 P CB 0.733 32.390 31.700 -0.072 0.000 0.959 250 E N -0.398 119.722 120.200 -0.134 0.000 2.320 250 E HA 0.470 4.820 4.350 -0.000 0.000 0.264 250 E C -1.582 174.983 176.600 -0.058 0.000 0.923 250 E CA -0.895 55.433 56.400 -0.120 0.000 0.796 250 E CB 1.417 31.066 29.700 -0.085 0.000 1.262 250 E HN 0.362 nan 8.360 nan 0.000 0.428 251 c N 2.583 121.149 118.600 -0.057 0.000 2.316 251 c HA 0.574 5.144 4.570 -0.000 0.000 0.324 251 c C -0.007 174.169 174.090 0.143 0.000 1.226 251 c CA -0.702 55.639 56.329 0.021 0.000 1.450 251 c CB 0.085 42.527 42.510 -0.114 0.000 2.123 251 c HN 0.580 nan 8.230 nan 0.000 0.454 252 R N 1.319 121.968 120.500 0.249 0.000 2.828 252 R HA 0.841 5.181 4.340 -0.000 0.000 0.264 252 R C -0.112 176.375 176.300 0.311 0.000 1.022 252 R CA -0.231 56.033 56.100 0.274 0.000 1.021 252 R CB 2.135 32.499 30.300 0.107 0.000 1.163 252 R HN 1.010 nan 8.270 nan 0.000 0.494 253 G N 0.386 109.231 108.800 0.075 0.000 2.322 253 G HA2 0.067 4.027 3.960 -0.000 0.000 0.289 253 G HA3 0.067 4.027 3.960 -0.000 0.000 0.289 253 G C -0.215 174.686 174.900 0.001 0.000 1.687 253 G CA -0.922 44.255 45.100 0.130 0.000 0.944 253 G HN 0.831 nan 8.290 nan 0.000 0.718 254 C N 0.000 119.314 119.300 0.023 0.000 2.653 254 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 254 C CA 0.000 59.072 59.018 0.090 0.000 1.963 254 C CB 0.000 27.771 27.740 0.052 0.000 2.134 254 C HN 0.000 nan 8.230 nan 0.000 0.568