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 1z7z_1_3 DATA FIRST_RESID 43 DATA SEQUENCE MMELAEIDTL IPMNAVDGKV NTMEMYQIPL NDNLSKAPIF CLSLSPASDK DATA SEQUENCE RLSHTMLGEI LNYYTHWTGS IRFTFLFCGS MMATGKLLLS YSPPGAKPPT DATA SEQUENCE NRKDAMLGTH IIWDLGLQSS CSMVAPWISN TVYRRCARDD FTEGGFITCF DATA SEQUENCE YQTRIVVPAS TPTSMFMLGF VSACPDFSVR LLKDTPHISQ SK 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 43 M HA 0.000 nan 4.480 nan 0.000 0.227 43 M C 0.000 176.307 176.300 0.012 0.000 1.140 43 M CA 0.000 55.318 55.300 0.031 0.000 0.988 43 M CB 0.000 32.663 32.600 0.105 0.000 1.302 44 M N 1.268 120.870 119.600 0.003 0.000 2.279 44 M HA -0.099 4.381 4.480 -0.000 0.000 0.264 44 M C 1.553 177.829 176.300 -0.040 0.000 1.062 44 M CA 1.686 56.981 55.300 -0.009 0.000 1.099 44 M CB -1.063 31.547 32.600 0.017 0.000 1.394 44 M HN 0.375 nan 8.290 nan 0.000 0.426 45 E N 0.536 120.715 120.200 -0.035 0.000 2.114 45 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 45 E C 2.029 178.591 176.600 -0.062 0.000 1.008 45 E CA 1.257 57.629 56.400 -0.046 0.000 0.810 45 E CB -0.357 29.322 29.700 -0.035 0.000 0.739 45 E HN 0.486 nan 8.360 nan 0.000 0.456 46 L N 0.061 121.252 121.223 -0.054 0.000 2.217 46 L HA -0.022 4.318 4.340 -0.000 0.000 0.211 46 L C 2.420 179.238 176.870 -0.087 0.000 1.107 46 L CA 0.636 55.441 54.840 -0.058 0.000 0.783 46 L CB -0.338 41.699 42.059 -0.037 0.000 0.919 46 L HN 0.140 nan 8.230 nan 0.000 0.442 47 A N -0.270 122.482 122.820 -0.113 0.000 2.066 47 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 47 A C 2.066 179.490 177.584 -0.266 0.000 1.157 47 A CA 0.862 52.776 52.037 -0.205 0.000 0.670 47 A CB -0.212 18.636 19.000 -0.253 0.000 0.804 47 A HN 0.384 nan 8.150 nan 0.000 0.453 48 E N -0.287 119.794 120.200 -0.198 0.000 2.482 48 E HA 0.050 4.400 4.350 -0.000 0.000 0.196 48 E C -0.254 176.249 176.600 -0.160 0.000 1.047 48 E CA 0.006 56.295 56.400 -0.186 0.000 0.869 48 E CB -0.054 29.567 29.700 -0.131 0.000 0.836 48 E HN 0.635 nan 8.360 nan 0.000 0.520 49 I N 2.373 122.860 120.570 -0.138 0.000 2.471 49 I HA 0.004 4.174 4.170 -0.000 0.000 0.286 49 I C 0.291 176.334 176.117 -0.123 0.000 1.079 49 I CA -0.382 60.846 61.300 -0.119 0.000 1.398 49 I CB 0.435 38.382 38.000 -0.089 0.000 1.403 49 I HN -0.262 nan 8.210 nan 0.000 0.530 50 D N 5.594 125.914 120.400 -0.133 0.000 2.363 50 D HA 0.089 4.729 4.640 -0.000 0.000 0.263 50 D C 0.023 176.359 176.300 0.061 0.000 1.258 50 D CA 0.373 54.311 54.000 -0.103 0.000 0.907 50 D CB 0.597 41.230 40.800 -0.277 0.000 1.107 50 D HN 0.564 nan 8.370 nan 0.000 0.495 51 T N 0.186 114.785 114.554 0.076 0.000 2.912 51 T HA 0.455 4.805 4.350 -0.000 0.000 0.288 51 T C -0.023 174.669 174.700 -0.012 0.000 1.030 51 T CA -1.124 61.014 62.100 0.064 0.000 1.020 51 T CB 1.694 70.546 68.868 -0.025 0.000 1.056 51 T HN 0.038 nan 8.240 nan 0.000 0.480 52 L N 2.315 123.411 121.223 -0.211 0.000 2.360 52 L HA 0.464 4.804 4.340 -0.000 0.000 0.276 52 L C -0.360 176.399 176.870 -0.185 0.000 1.121 52 L CA -0.847 53.687 54.840 -0.511 0.000 0.845 52 L CB -0.187 41.375 42.059 -0.829 0.000 1.143 52 L HN 0.638 nan 8.230 nan 0.000 0.452 53 I N 7.242 127.733 120.570 -0.132 0.000 2.371 53 I HA 0.222 4.392 4.170 -0.000 0.000 0.290 53 I C -1.700 174.482 176.117 0.108 0.000 1.028 53 I CA -1.690 59.612 61.300 0.005 0.000 1.345 53 I CB 0.887 38.858 38.000 -0.048 0.000 1.407 53 I HN 0.521 nan 8.210 nan 0.000 0.501 54 P HA 0.050 nan 4.420 nan 0.000 0.237 54 P C 0.917 178.161 177.300 -0.092 0.000 1.701 54 P CA 0.185 63.208 63.100 -0.127 0.000 0.955 54 P CB -0.025 31.574 31.700 -0.169 0.000 1.937 55 M N -0.043 119.515 119.600 -0.070 0.000 2.080 55 M HA -0.167 4.313 4.480 -0.000 0.000 0.260 55 M C 1.220 177.502 176.300 -0.029 0.000 1.068 55 M CA 1.731 56.988 55.300 -0.072 0.000 1.109 55 M CB -1.373 31.137 32.600 -0.149 0.000 1.342 55 M HN 0.115 nan 8.290 nan 0.000 0.405 56 N N 0.899 119.580 118.700 -0.031 0.000 2.597 56 N HA 0.231 4.971 4.740 -0.000 0.000 0.269 56 N C -0.298 175.185 175.510 -0.046 0.000 1.204 56 N CA -0.060 52.987 53.050 -0.005 0.000 0.947 56 N CB -0.017 38.487 38.487 0.029 0.000 1.258 56 N HN 0.153 nan 8.380 nan 0.000 0.508 57 A N 0.488 123.271 122.820 -0.062 0.000 3.033 57 A HA 0.258 4.578 4.320 -0.000 0.000 0.250 57 A C 0.220 177.781 177.584 -0.038 0.000 1.633 57 A CA -0.410 51.581 52.037 -0.077 0.000 1.290 57 A CB -0.583 18.363 19.000 -0.091 0.000 1.048 57 A HN 0.175 nan 8.150 nan 0.000 0.648 58 V N -0.139 119.762 119.914 -0.021 0.000 3.295 58 V HA 0.106 4.226 4.120 -0.000 0.000 0.308 58 V C 0.730 176.817 176.094 -0.011 0.000 1.068 58 V CA -0.861 61.436 62.300 -0.004 0.000 1.062 58 V CB 0.797 32.627 31.823 0.012 0.000 1.162 58 V HN 0.582 nan 8.190 nan 0.000 0.456 59 D N 0.955 121.352 120.400 -0.004 0.000 2.488 59 D HA 0.225 4.865 4.640 -0.000 0.000 0.238 59 D C 1.184 177.480 176.300 -0.007 0.000 1.138 59 D CA 1.675 55.671 54.000 -0.006 0.000 0.873 59 D CB 0.867 41.667 40.800 -0.000 0.000 1.183 59 D HN 0.941 nan 8.370 nan 0.000 0.458 60 G N 3.695 112.488 108.800 -0.013 0.000 2.189 60 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.267 60 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.267 60 G C 1.181 176.067 174.900 -0.023 0.000 0.975 60 G CA 0.648 45.740 45.100 -0.014 0.000 0.644 60 G HN 0.533 nan 8.290 nan 0.000 0.537 61 K N -0.421 119.959 120.400 -0.033 0.000 2.436 61 K HA 0.299 4.619 4.320 -0.000 0.000 0.198 61 K C 1.217 177.764 176.600 -0.089 0.000 1.174 61 K CA 0.633 56.887 56.287 -0.055 0.000 0.951 61 K CB 0.402 32.877 32.500 -0.041 0.000 1.040 61 K HN 0.444 nan 8.250 nan 0.000 0.536 62 V N 4.095 123.964 119.914 -0.075 0.000 2.644 62 V HA -0.033 4.087 4.120 -0.000 0.000 0.305 62 V C 0.584 176.620 176.094 -0.097 0.000 1.053 62 V CA 0.041 62.288 62.300 -0.089 0.000 1.186 62 V CB -0.483 31.305 31.823 -0.058 0.000 0.895 62 V HN 0.482 nan 8.190 nan 0.000 0.490 63 N N 0.943 119.567 118.700 -0.127 0.000 2.776 63 N HA -0.164 4.576 4.740 -0.000 0.000 0.250 63 N C 0.098 175.549 175.510 -0.098 0.000 1.112 63 N CA 1.504 54.489 53.050 -0.108 0.000 0.733 63 N CB -0.853 37.590 38.487 -0.074 0.000 1.097 63 N HN 1.001 nan 8.380 nan 0.000 0.558 64 T N -1.238 113.240 114.554 -0.128 0.000 2.864 64 T HA 0.455 4.805 4.350 -0.000 0.000 0.299 64 T C 1.417 176.034 174.700 -0.137 0.000 1.166 64 T CA -0.608 61.434 62.100 -0.098 0.000 1.007 64 T CB 1.104 69.929 68.868 -0.072 0.000 1.219 64 T HN -0.112 nan 8.240 nan 0.000 0.506 65 M N 1.256 120.816 119.600 -0.066 0.000 2.267 65 M HA -0.047 4.433 4.480 -0.000 0.000 0.263 65 M C 1.810 178.066 176.300 -0.073 0.000 1.063 65 M CA 1.420 56.718 55.300 -0.003 0.000 1.090 65 M CB -1.004 31.611 32.600 0.025 0.000 1.392 65 M HN 0.673 nan 8.290 nan 0.000 0.422 66 E N 0.466 120.590 120.200 -0.126 0.000 2.273 66 E HA -0.207 4.143 4.350 -0.000 0.000 0.198 66 E C 1.873 178.373 176.600 -0.167 0.000 1.002 66 E CA 1.348 57.654 56.400 -0.157 0.000 0.828 66 E CB -0.827 28.809 29.700 -0.106 0.000 0.747 66 E HN 0.725 nan 8.360 nan 0.000 0.491 67 M N -1.818 117.638 119.600 -0.240 0.000 2.319 67 M HA -0.051 4.429 4.480 -0.000 0.000 0.265 67 M C 1.562 177.704 176.300 -0.264 0.000 1.068 67 M CA 1.415 56.548 55.300 -0.279 0.000 1.118 67 M CB -0.556 31.806 32.600 -0.396 0.000 1.395 67 M HN -0.036 nan 8.290 nan 0.000 0.435 68 Y N 1.528 121.750 120.300 -0.130 0.000 2.516 68 Y HA 0.117 4.667 4.550 -0.000 0.000 0.291 68 Y C 0.679 176.483 175.900 -0.161 0.000 1.131 68 Y CA -0.068 57.935 58.100 -0.163 0.000 1.281 68 Y CB 0.144 38.492 38.460 -0.187 0.000 1.013 68 Y HN 0.402 nan 8.280 nan 0.000 0.554 69 Q N 1.480 121.250 119.800 -0.049 0.000 2.360 69 Q HA 0.310 4.650 4.340 -0.000 0.000 0.254 69 Q C -0.800 175.262 176.000 0.104 0.000 0.975 69 Q CA -0.225 55.500 55.803 -0.131 0.000 0.912 69 Q CB 1.181 29.524 28.738 -0.659 0.000 1.212 69 Q HN 0.307 nan 8.270 nan 0.000 0.452 70 I N 5.878 126.593 120.570 0.243 0.000 2.396 70 I HA 0.181 4.351 4.170 -0.000 0.000 0.289 70 I C -1.881 174.475 176.117 0.398 0.000 1.056 70 I CA -2.186 59.285 61.300 0.284 0.000 1.365 70 I CB 0.632 38.789 38.000 0.263 0.000 1.407 70 I HN 0.293 nan 8.210 nan 0.000 0.509 71 P HA 0.229 nan 4.420 nan 0.000 0.271 71 P C -0.972 176.382 177.300 0.091 0.000 1.216 71 P CA 0.119 63.323 63.100 0.172 0.000 0.771 71 P CB 1.071 32.858 31.700 0.144 0.000 0.864 72 L N 3.207 124.415 121.223 -0.025 0.000 2.434 72 L HA 0.515 4.855 4.340 -0.000 0.000 0.260 72 L C 0.156 177.044 176.870 0.029 0.000 0.983 72 L CA -0.646 54.236 54.840 0.071 0.000 0.820 72 L CB 2.377 44.501 42.059 0.109 0.000 1.361 72 L HN 0.509 nan 8.230 nan 0.000 0.410 73 N N -1.956 116.826 118.700 0.136 0.000 2.934 73 N HA 0.235 4.975 4.740 -0.000 0.000 0.253 73 N C -0.244 175.303 175.510 0.062 0.000 1.466 73 N CA -0.819 52.261 53.050 0.050 0.000 0.858 73 N CB 1.075 39.556 38.487 -0.010 0.000 1.459 73 N HN 0.455 nan 8.380 nan 0.000 0.532 74 D N -0.720 119.683 120.400 0.005 0.000 2.144 74 D HA -0.053 4.587 4.640 -0.000 0.000 0.200 74 D C -0.348 175.899 176.300 -0.087 0.000 0.978 74 D CA 0.892 54.880 54.000 -0.019 0.000 0.833 74 D CB -0.128 40.662 40.800 -0.017 0.000 0.961 74 D HN 0.446 nan 8.370 nan 0.000 0.470 75 N N 0.792 119.425 118.700 -0.112 0.000 2.441 75 N HA 0.045 4.785 4.740 -0.000 0.000 0.251 75 N C -0.058 175.277 175.510 -0.291 0.000 1.242 75 N CA 0.019 52.976 53.050 -0.154 0.000 0.898 75 N CB 0.849 39.265 38.487 -0.118 0.000 1.100 75 N HN 0.269 nan 8.380 nan 0.000 0.443 76 L N -0.587 120.484 121.223 -0.253 0.000 2.261 76 L HA 0.462 4.802 4.340 -0.000 0.000 0.289 76 L C 0.521 177.236 176.870 -0.258 0.000 1.059 76 L CA -0.634 54.014 54.840 -0.321 0.000 0.816 76 L CB 0.914 42.854 42.059 -0.198 0.000 1.191 76 L HN 0.398 nan 8.230 nan 0.000 0.431 77 S N 3.053 118.555 115.700 -0.329 0.000 2.739 77 S HA 0.558 5.028 4.470 -0.000 0.000 0.306 77 S C 0.218 174.790 174.600 -0.047 0.000 1.115 77 S CA -0.890 57.224 58.200 -0.144 0.000 0.985 77 S CB 2.050 65.197 63.200 -0.088 0.000 1.133 77 S HN 0.777 nan 8.310 nan 0.000 0.541 78 K N 0.132 120.552 120.400 0.034 0.000 2.478 78 K HA 0.423 4.743 4.320 -0.000 0.000 0.205 78 K C 0.154 176.899 176.600 0.243 0.000 1.033 78 K CA -0.247 56.102 56.287 0.104 0.000 1.091 78 K CB 0.940 33.453 32.500 0.021 0.000 0.844 78 K HN 0.660 nan 8.250 nan 0.000 0.507 79 A N 2.234 125.181 122.820 0.211 0.000 2.264 79 A HA 0.525 4.845 4.320 -0.000 0.000 0.304 79 A C -2.555 175.064 177.584 0.059 0.000 1.100 79 A CA -1.584 50.561 52.037 0.179 0.000 0.839 79 A CB 0.198 19.240 19.000 0.069 0.000 1.121 79 A HN -0.098 nan 8.150 nan 0.000 0.496 80 P HA 0.204 nan 4.420 nan 0.000 0.271 80 P C 0.229 177.307 177.300 -0.371 0.000 1.216 80 P CA -0.139 62.534 63.100 -0.712 0.000 0.776 80 P CB 0.404 31.769 31.700 -0.559 0.000 0.881 81 I N 3.032 123.330 120.570 -0.453 0.000 2.333 81 I HA -0.001 4.169 4.170 -0.000 0.000 0.246 81 I C 0.992 177.069 176.117 -0.067 0.000 1.106 81 I CA 1.515 62.693 61.300 -0.203 0.000 1.411 81 I CB -0.640 37.217 38.000 -0.238 0.000 1.082 81 I HN 0.365 nan 8.210 nan 0.000 0.420 82 F N -2.630 117.217 119.950 -0.172 0.000 2.685 82 F HA 0.709 5.236 4.527 -0.000 0.000 0.315 82 F C -0.859 174.864 175.800 -0.128 0.000 1.126 82 F CA -1.912 56.028 58.000 -0.099 0.000 0.950 82 F CB 0.609 39.593 39.000 -0.027 0.000 1.360 82 F HN -0.380 nan 8.300 nan 0.000 0.469 83 C N 1.308 120.727 119.300 0.199 0.000 2.971 83 C HA 0.874 5.334 4.460 -0.000 0.000 0.310 83 C C -1.018 174.137 174.990 0.275 0.000 1.285 83 C CA -0.991 58.117 59.018 0.149 0.000 1.593 83 C CB 1.936 29.701 27.740 0.043 0.000 2.076 83 C HN 0.951 nan 8.230 nan 0.000 0.472 84 L N 1.754 123.129 121.223 0.253 0.000 2.614 84 L HA 0.343 4.683 4.340 -0.000 0.000 0.264 84 L C -0.221 176.804 176.870 0.259 0.000 0.940 84 L CA 0.245 55.219 54.840 0.222 0.000 0.903 84 L CB 1.786 43.946 42.059 0.168 0.000 1.306 84 L HN 0.788 nan 8.230 nan 0.000 0.410 85 S N 3.347 119.201 115.700 0.257 0.000 2.516 85 S HA 0.145 4.615 4.470 -0.000 0.000 0.282 85 S C 0.084 174.790 174.600 0.176 0.000 1.286 85 S CA -0.455 57.884 58.200 0.232 0.000 1.066 85 S CB 0.458 63.784 63.200 0.211 0.000 0.884 85 S HN 0.466 nan 8.310 nan 0.000 0.491 86 L N 6.112 127.431 121.223 0.160 0.000 2.416 86 L HA 0.318 4.658 4.340 -0.000 0.000 0.243 86 L C -0.061 176.942 176.870 0.221 0.000 1.373 86 L CA 0.621 55.591 54.840 0.217 0.000 1.227 86 L CB -0.606 41.614 42.059 0.268 0.000 1.428 86 L HN 0.587 nan 8.230 nan 0.000 0.425 87 S N 3.361 119.168 115.700 0.177 0.000 2.217 87 S HA 0.358 4.828 4.470 -0.000 0.000 0.168 87 S C -1.885 172.775 174.600 0.100 0.000 1.526 87 S CA -0.633 57.672 58.200 0.174 0.000 1.150 87 S CB 0.625 63.911 63.200 0.143 0.000 1.158 87 S HN 0.357 nan 8.310 nan 0.000 0.473 88 P HA 0.167 nan 4.420 nan 0.000 0.236 88 P C 0.934 178.178 177.300 -0.093 0.000 1.177 88 P CA 0.312 63.358 63.100 -0.089 0.000 0.773 88 P CB 0.288 31.808 31.700 -0.300 0.000 0.878 89 A N -0.785 122.002 122.820 -0.055 0.000 2.192 89 A HA 0.114 4.434 4.320 -0.000 0.000 0.208 89 A C 1.680 179.283 177.584 0.031 0.000 1.220 89 A CA 0.644 52.673 52.037 -0.014 0.000 0.900 89 A CB -0.380 18.620 19.000 0.001 0.000 0.937 89 A HN 0.181 nan 8.150 nan 0.000 0.487 90 S N -0.214 115.515 115.700 0.048 0.000 2.593 90 S HA 0.207 4.677 4.470 -0.000 0.000 0.236 90 S C 0.023 174.654 174.600 0.052 0.000 0.991 90 S CA -0.082 58.158 58.200 0.066 0.000 0.963 90 S CB -0.202 63.056 63.200 0.097 0.000 0.865 90 S HN 0.413 nan 8.310 nan 0.000 0.488 91 D N 1.819 122.236 120.400 0.030 0.000 2.377 91 D HA 0.284 4.924 4.640 -0.000 0.000 0.245 91 D C 1.031 177.331 176.300 -0.001 0.000 1.196 91 D CA -0.272 53.747 54.000 0.032 0.000 0.962 91 D CB 0.858 41.683 40.800 0.043 0.000 1.127 91 D HN -0.046 nan 8.370 nan 0.000 0.471 92 K N 0.348 120.757 120.400 0.015 0.000 2.155 92 K HA -0.002 4.318 4.320 -0.000 0.000 0.203 92 K C 1.843 178.433 176.600 -0.017 0.000 1.052 92 K CA 0.890 57.180 56.287 0.004 0.000 0.948 92 K CB 0.278 32.789 32.500 0.020 0.000 0.728 92 K HN 0.287 nan 8.250 nan 0.000 0.448 93 R N 0.197 120.689 120.500 -0.014 0.000 2.084 93 R HA 0.172 4.512 4.340 -0.000 0.000 0.209 93 R C 2.161 178.436 176.300 -0.042 0.000 1.173 93 R CA 0.242 56.328 56.100 -0.023 0.000 1.053 93 R CB -0.234 30.064 30.300 -0.003 0.000 0.948 93 R HN -0.033 nan 8.270 nan 0.000 0.460 94 L N 1.835 123.040 121.223 -0.029 0.000 2.362 94 L HA -0.122 4.218 4.340 -0.000 0.000 0.219 94 L C 2.397 179.193 176.870 -0.124 0.000 1.134 94 L CA 1.004 55.820 54.840 -0.040 0.000 0.807 94 L CB -0.560 41.502 42.059 0.005 0.000 0.927 94 L HN 0.327 nan 8.230 nan 0.000 0.447 95 S N -0.491 115.069 115.700 -0.233 0.000 2.359 95 S HA -0.253 4.217 4.470 -0.000 0.000 0.222 95 S C 1.380 175.572 174.600 -0.681 0.000 1.038 95 S CA 1.194 59.108 58.200 -0.476 0.000 1.051 95 S CB -0.652 62.101 63.200 -0.745 0.000 0.944 95 S HN 0.459 nan 8.310 nan 0.000 0.433 96 H N 3.123 122.129 119.070 -0.106 0.000 2.713 96 H HA 0.381 4.937 4.556 -0.000 0.000 0.294 96 H C 0.629 175.964 175.328 0.013 0.000 1.366 96 H CA 0.532 56.545 56.048 -0.059 0.000 1.139 96 H CB -1.187 28.518 29.762 -0.094 0.000 1.487 96 H HN 0.694 nan 8.280 nan 0.000 0.504 97 T N -3.284 111.265 114.554 -0.009 0.000 2.897 97 T HA 0.166 4.516 4.350 -0.000 0.000 0.278 97 T C 1.522 176.234 174.700 0.020 0.000 0.981 97 T CA -0.853 61.252 62.100 0.009 0.000 0.973 97 T CB 1.704 70.551 68.868 -0.034 0.000 1.092 97 T HN 0.093 nan 8.240 nan 0.000 0.543 98 M N 0.454 120.054 119.600 0.000 0.000 2.200 98 M HA 0.148 4.628 4.480 -0.000 0.000 0.265 98 M C 1.713 178.004 176.300 -0.016 0.000 1.066 98 M CA 1.164 56.469 55.300 0.008 0.000 1.127 98 M CB -1.355 31.235 32.600 -0.017 0.000 1.379 98 M HN 0.681 nan 8.290 nan 0.000 0.420 99 L N 0.027 121.198 121.223 -0.086 0.000 1.994 99 L HA 0.036 4.376 4.340 -0.000 0.000 0.208 99 L C 2.225 179.042 176.870 -0.089 0.000 1.071 99 L CA 2.442 57.192 54.840 -0.150 0.000 0.745 99 L CB -1.551 40.349 42.059 -0.264 0.000 0.892 99 L HN 0.396 nan 8.230 nan 0.000 0.431 100 G N -1.273 107.484 108.800 -0.072 0.000 2.440 100 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 100 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 100 G C 1.453 176.390 174.900 0.061 0.000 1.154 100 G CA 0.657 45.731 45.100 -0.043 0.000 0.767 100 G HN 0.424 nan 8.290 nan 0.000 0.552 101 E N 0.544 120.826 120.200 0.137 0.000 2.012 101 E HA -0.128 4.222 4.350 -0.000 0.000 0.197 101 E C 2.672 179.465 176.600 0.321 0.000 1.007 101 E CA 0.945 57.513 56.400 0.281 0.000 0.816 101 E CB -0.396 29.506 29.700 0.337 0.000 0.762 101 E HN 0.507 nan 8.360 nan 0.000 0.451 102 I N 1.117 121.863 120.570 0.294 0.000 2.194 102 I HA -0.309 3.861 4.170 -0.000 0.000 0.246 102 I C 2.627 178.982 176.117 0.396 0.000 1.093 102 I CA 0.924 62.437 61.300 0.354 0.000 1.355 102 I CB -0.375 37.740 38.000 0.193 0.000 1.046 102 I HN 0.067 nan 8.210 nan 0.000 0.413 103 L N 0.395 121.755 121.223 0.229 0.000 2.043 103 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 103 L C 1.900 178.861 176.870 0.152 0.000 1.075 103 L CA 1.343 56.305 54.840 0.204 0.000 0.752 103 L CB -0.589 41.481 42.059 0.018 0.000 0.891 103 L HN 0.309 nan 8.230 nan 0.000 0.432 104 N N -1.358 117.328 118.700 -0.022 0.000 2.449 104 N HA -0.061 4.679 4.740 -0.000 0.000 0.191 104 N C 0.964 176.166 175.510 -0.513 0.000 1.161 104 N CA 0.439 53.339 53.050 -0.251 0.000 0.863 104 N CB 0.112 38.346 38.487 -0.423 0.000 0.980 104 N HN 0.348 nan 8.380 nan 0.000 0.458 105 Y N -1.629 118.584 120.300 -0.146 0.000 2.482 105 Y HA 0.187 4.737 4.550 -0.000 0.000 0.270 105 Y C -0.010 175.600 175.900 -0.485 0.000 1.152 105 Y CA 0.061 57.977 58.100 -0.307 0.000 1.292 105 Y CB 0.112 38.352 38.460 -0.367 0.000 1.070 105 Y HN -0.039 nan 8.280 nan 0.000 0.528 106 Y N -1.674 118.678 120.300 0.087 0.000 2.630 106 Y HA 0.308 4.858 4.550 -0.000 0.000 0.337 106 Y C 1.241 177.172 175.900 0.052 0.000 1.051 106 Y CA -0.746 57.398 58.100 0.073 0.000 1.121 106 Y CB 1.601 40.135 38.460 0.123 0.000 1.299 106 Y HN -0.290 nan 8.280 nan 0.000 0.498 107 T N -2.074 112.607 114.554 0.211 0.000 3.044 107 T HA 0.129 4.479 4.350 -0.000 0.000 0.237 107 T C -0.238 174.614 174.700 0.254 0.000 1.001 107 T CA 0.404 62.552 62.100 0.080 0.000 1.160 107 T CB -0.084 68.661 68.868 -0.206 0.000 0.889 107 T HN 0.478 nan 8.240 nan 0.000 0.442 108 H N 0.212 119.420 119.070 0.231 0.000 2.529 108 H HA 0.499 5.055 4.556 -0.000 0.000 0.348 108 H C -0.888 174.662 175.328 0.370 0.000 1.152 108 H CA -1.361 54.827 56.048 0.234 0.000 1.202 108 H CB 1.584 31.358 29.762 0.019 0.000 1.562 108 H HN 0.371 nan 8.280 nan 0.000 0.515 109 W N 1.166 122.645 121.300 0.298 0.000 3.083 109 W HA 0.586 5.246 4.660 -0.000 0.000 0.333 109 W C -1.881 174.439 176.519 -0.332 0.000 1.217 109 W CA -0.980 56.369 57.345 0.007 0.000 1.170 109 W CB 1.156 30.581 29.460 -0.059 0.000 1.437 109 W HN 0.443 nan 8.180 nan 0.000 0.557 110 T N 1.060 115.123 114.554 -0.818 0.000 2.900 110 T HA 0.778 5.128 4.350 -0.000 0.000 0.303 110 T C -0.249 173.605 174.700 -1.410 0.000 1.142 110 T CA 0.230 61.310 62.100 -1.701 0.000 1.007 110 T CB 1.871 69.660 68.868 -1.798 0.000 1.156 110 T HN 1.320 nan 8.240 nan 0.000 0.490 111 G N 0.866 108.956 108.800 -1.182 0.000 2.340 111 G HA2 0.307 4.267 3.960 -0.000 0.000 0.527 111 G HA3 0.307 4.267 3.960 -0.000 0.000 0.527 111 G C -1.035 174.072 174.900 0.346 0.000 1.381 111 G CA -1.008 43.889 45.100 -0.339 0.000 1.001 111 G HN 0.752 nan 8.290 nan 0.000 0.626 112 S N -0.529 115.393 115.700 0.371 0.000 2.562 112 S HA 0.662 5.132 4.470 -0.000 0.000 0.275 112 S C 0.231 175.005 174.600 0.289 0.000 1.281 112 S CA -0.291 58.111 58.200 0.336 0.000 1.045 112 S CB 1.055 64.376 63.200 0.203 0.000 0.962 112 S HN 0.602 nan 8.310 nan 0.000 0.503 113 I N 2.509 123.171 120.570 0.153 0.000 2.359 113 I HA 0.402 4.572 4.170 -0.000 0.000 0.294 113 I C 0.502 176.481 176.117 -0.229 0.000 0.987 113 I CA -0.237 60.993 61.300 -0.117 0.000 1.225 113 I CB 0.919 38.771 38.000 -0.246 0.000 1.366 113 I HN 0.432 nan 8.210 nan 0.000 0.466 114 R N 5.769 126.066 120.500 -0.339 0.000 2.229 114 R HA 0.479 4.819 4.340 -0.000 0.000 0.332 114 R C -1.586 174.462 176.300 -0.421 0.000 0.989 114 R CA -0.451 55.504 56.100 -0.242 0.000 0.842 114 R CB 0.515 30.708 30.300 -0.179 0.000 1.119 114 R HN 0.430 nan 8.270 nan 0.000 0.456 115 F N 2.745 122.676 119.950 -0.032 0.000 2.361 115 F HA 0.272 4.799 4.527 -0.000 0.000 0.364 115 F C 0.162 175.836 175.800 -0.210 0.000 1.117 115 F CA -0.399 57.536 58.000 -0.109 0.000 1.071 115 F CB 2.125 41.198 39.000 0.122 0.000 1.188 115 F HN 0.307 nan 8.300 nan 0.000 0.464 116 T N 4.403 118.810 114.554 -0.245 0.000 2.771 116 T HA 0.540 4.890 4.350 -0.000 0.000 0.281 116 T C -0.790 173.690 174.700 -0.365 0.000 0.982 116 T CA -0.438 61.531 62.100 -0.217 0.000 0.978 116 T CB 0.536 69.289 68.868 -0.192 0.000 0.930 116 T HN 0.124 nan 8.240 nan 0.000 0.447 117 F N 2.501 122.463 119.950 0.020 0.000 2.495 117 F HA 0.621 5.148 4.527 -0.000 0.000 0.327 117 F C -0.297 175.581 175.800 0.130 0.000 1.103 117 F CA -1.299 56.785 58.000 0.140 0.000 0.949 117 F CB 1.553 40.672 39.000 0.197 0.000 1.142 117 F HN 0.285 nan 8.300 nan 0.000 0.457 118 L N 4.960 126.505 121.223 0.537 0.000 2.298 118 L HA 0.491 4.831 4.340 -0.000 0.000 0.284 118 L C -1.210 176.039 176.870 0.632 0.000 1.013 118 L CA -0.670 54.478 54.840 0.513 0.000 0.824 118 L CB 0.571 42.885 42.059 0.424 0.000 1.221 118 L HN 0.506 nan 8.230 nan 0.000 0.418 119 F N 5.627 125.930 119.950 0.588 0.000 2.472 119 F HA 0.296 4.823 4.527 -0.000 0.000 0.364 119 F C 0.334 176.287 175.800 0.255 0.000 1.090 119 F CA -0.020 58.204 58.000 0.373 0.000 1.188 119 F CB 0.556 39.686 39.000 0.217 0.000 1.105 119 F HN 0.574 nan 8.300 nan 0.000 0.536 120 C N 6.339 125.410 119.300 -0.382 0.000 2.557 120 C HA 0.429 4.889 4.460 -0.000 0.000 0.281 120 C C 1.206 175.892 174.990 -0.508 0.000 1.490 120 C CA -0.475 58.380 59.018 -0.271 0.000 1.771 120 C CB -1.467 26.262 27.740 -0.018 0.000 2.887 120 C HN 1.048 nan 8.230 nan 0.000 0.527 121 G N 1.174 109.235 108.800 -1.231 0.000 2.508 121 G HA2 0.460 4.420 3.960 -0.000 0.000 0.278 121 G HA3 0.460 4.420 3.960 -0.000 0.000 0.278 121 G C 0.187 174.966 174.900 -0.202 0.000 1.389 121 G CA -0.014 44.655 45.100 -0.718 0.000 1.050 121 G HN 0.565 nan 8.290 nan 0.000 0.522 122 S N -0.490 115.202 115.700 -0.014 0.000 2.592 122 S HA 0.123 4.593 4.470 -0.000 0.000 0.271 122 S C 1.552 176.239 174.600 0.145 0.000 1.326 122 S CA -0.412 57.824 58.200 0.060 0.000 1.024 122 S CB 1.256 64.490 63.200 0.056 0.000 0.921 122 S HN 0.525 nan 8.310 nan 0.000 0.527 123 M N 0.615 120.285 119.600 0.117 0.000 2.144 123 M HA -0.094 4.386 4.480 -0.000 0.000 0.260 123 M C 1.522 177.892 176.300 0.116 0.000 1.067 123 M CA 1.932 57.308 55.300 0.126 0.000 1.095 123 M CB -1.031 31.620 32.600 0.085 0.000 1.365 123 M HN 0.843 nan 8.290 nan 0.000 0.406 124 M N 0.367 120.022 119.600 0.093 0.000 2.619 124 M HA 0.146 4.626 4.480 -0.000 0.000 0.251 124 M C 0.393 176.738 176.300 0.075 0.000 1.106 124 M CA 0.260 55.602 55.300 0.069 0.000 1.086 124 M CB -0.574 32.057 32.600 0.052 0.000 1.465 124 M HN 0.210 nan 8.290 nan 0.000 0.506 125 A N 0.229 123.126 122.820 0.128 0.000 2.309 125 A HA 0.523 4.843 4.320 -0.000 0.000 0.290 125 A C 0.494 178.095 177.584 0.029 0.000 1.206 125 A CA -0.367 51.748 52.037 0.131 0.000 0.850 125 A CB -0.288 18.890 19.000 0.295 0.000 1.118 125 A HN 0.484 nan 8.150 nan 0.000 0.523 126 T N 0.089 114.618 114.554 -0.041 0.000 2.936 126 T HA 0.872 5.222 4.350 -0.000 0.000 0.282 126 T C 0.190 174.772 174.700 -0.197 0.000 1.003 126 T CA -0.151 61.875 62.100 -0.124 0.000 1.005 126 T CB 1.787 70.613 68.868 -0.070 0.000 1.097 126 T HN 2.071 nan 8.240 nan 0.000 0.532 127 G N 0.339 108.988 108.800 -0.252 0.000 2.361 127 G HA2 0.470 4.430 3.960 -0.000 0.000 0.299 127 G HA3 0.470 4.430 3.960 -0.000 0.000 0.299 127 G C -2.092 172.640 174.900 -0.279 0.000 1.544 127 G CA -1.104 43.855 45.100 -0.233 0.000 0.860 127 G HN 0.776 nan 8.290 nan 0.000 0.610 128 K N 0.551 120.843 120.400 -0.180 0.000 2.397 128 K HA 0.681 5.001 4.320 -0.000 0.000 0.253 128 K C -0.396 176.111 176.600 -0.155 0.000 0.932 128 K CA -0.698 55.487 56.287 -0.169 0.000 0.795 128 K CB 2.362 34.825 32.500 -0.061 0.000 1.159 128 K HN 0.385 nan 8.250 nan 0.000 0.424 129 L N 2.720 123.822 121.223 -0.201 0.000 2.286 129 L HA 0.650 4.990 4.340 -0.000 0.000 0.265 129 L C -0.723 176.156 176.870 0.015 0.000 1.012 129 L CA -1.374 53.368 54.840 -0.164 0.000 0.818 129 L CB 1.315 43.196 42.059 -0.296 0.000 1.337 129 L HN 0.491 nan 8.230 nan 0.000 0.438 130 L N 1.681 122.924 121.223 0.034 0.000 2.376 130 L HA 0.566 4.906 4.340 -0.000 0.000 0.275 130 L C -1.448 175.467 176.870 0.075 0.000 0.987 130 L CA -0.342 54.567 54.840 0.115 0.000 0.828 130 L CB 1.765 43.894 42.059 0.118 0.000 1.249 130 L HN 0.460 nan 8.230 nan 0.000 0.409 131 L N 4.437 125.734 121.223 0.123 0.000 2.317 131 L HA 0.658 4.998 4.340 -0.000 0.000 0.281 131 L C -0.194 176.775 176.870 0.166 0.000 1.024 131 L CA -0.282 54.599 54.840 0.069 0.000 0.810 131 L CB 2.048 44.168 42.059 0.102 0.000 1.240 131 L HN 0.730 nan 8.230 nan 0.000 0.427 132 S N 2.012 117.800 115.700 0.146 0.000 2.548 132 S HA 0.541 5.011 4.470 -0.000 0.000 0.286 132 S C -1.295 173.460 174.600 0.259 0.000 1.098 132 S CA -0.714 57.618 58.200 0.220 0.000 0.930 132 S CB 1.652 64.969 63.200 0.194 0.000 1.070 132 S HN 0.526 nan 8.310 nan 0.000 0.480 133 Y N 1.670 122.060 120.300 0.149 0.000 2.338 133 Y HA 0.594 5.144 4.550 -0.000 0.000 0.328 133 Y C -0.884 175.097 175.900 0.135 0.000 0.965 133 Y CA -0.456 57.727 58.100 0.138 0.000 1.208 133 Y CB 1.380 39.937 38.460 0.160 0.000 1.132 133 Y HN 0.784 nan 8.280 nan 0.000 0.469 134 S N 9.406 124.992 115.700 -0.189 0.000 2.422 134 S HA 0.359 4.829 4.470 -0.000 0.000 0.298 134 S C -2.525 171.734 174.600 -0.569 0.000 1.118 134 S CA -1.332 56.714 58.200 -0.257 0.000 1.083 134 S CB 0.852 64.079 63.200 0.045 0.000 0.971 134 S HN 0.549 nan 8.310 nan 0.000 0.478 135 P HA 0.257 nan 4.420 nan 0.000 0.271 135 P C -2.414 174.730 177.300 -0.261 0.000 1.244 135 P CA -1.171 61.611 63.100 -0.532 0.000 0.793 135 P CB -0.453 31.020 31.700 -0.379 0.000 0.984 136 P HA 0.167 nan 4.420 nan 0.000 0.312 136 P C 0.581 177.863 177.300 -0.031 0.000 1.308 136 P CA 0.062 63.050 63.100 -0.187 0.000 0.743 136 P CB 0.083 31.624 31.700 -0.266 0.000 1.364 137 G N -2.101 106.727 108.800 0.046 0.000 2.176 137 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.253 137 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.253 137 G C 0.226 175.167 174.900 0.068 0.000 0.979 137 G CA 0.303 45.433 45.100 0.049 0.000 0.641 137 G HN 0.880 nan 8.290 nan 0.000 0.530 138 A N -0.752 122.134 122.820 0.110 0.000 2.437 138 A HA 0.816 5.136 4.320 -0.000 0.000 0.288 138 A C 0.284 177.925 177.584 0.096 0.000 1.201 138 A CA -0.061 52.024 52.037 0.080 0.000 0.795 138 A CB 0.992 20.020 19.000 0.047 0.000 1.359 138 A HN 0.419 nan 8.150 nan 0.000 0.435 139 K N 1.471 121.888 120.400 0.029 0.000 2.451 139 K HA 0.160 4.480 4.320 -0.000 0.000 0.280 139 K C -2.195 174.347 176.600 -0.097 0.000 1.020 139 K CA -0.901 55.371 56.287 -0.024 0.000 1.008 139 K CB 0.198 32.679 32.500 -0.031 0.000 0.917 139 K HN 0.458 nan 8.250 nan 0.000 0.478 140 P HA 0.153 nan 4.420 nan 0.000 0.271 140 P C -2.649 174.478 177.300 -0.289 0.000 1.216 140 P CA -1.492 61.252 63.100 -0.594 0.000 0.776 140 P CB -0.007 31.099 31.700 -0.991 0.000 0.881 141 P HA 0.028 nan 4.420 nan 0.000 0.271 141 P C 0.927 178.257 177.300 0.050 0.000 1.380 141 P CA 0.106 63.192 63.100 -0.023 0.000 0.992 141 P CB -0.083 31.656 31.700 0.065 0.000 1.230 142 T N 0.613 115.183 114.554 0.027 0.000 3.009 142 T HA -0.024 4.326 4.350 -0.000 0.000 0.258 142 T C 0.740 175.558 174.700 0.197 0.000 1.063 142 T CA 0.324 62.471 62.100 0.078 0.000 1.139 142 T CB -0.398 68.473 68.868 0.006 0.000 0.890 142 T HN 0.450 nan 8.240 nan 0.000 0.471 143 N N -0.274 118.445 118.700 0.031 0.000 2.531 143 N HA 0.396 5.136 4.740 -0.000 0.000 0.290 143 N C 0.648 175.679 175.510 -0.798 0.000 1.257 143 N CA -1.262 51.665 53.050 -0.205 0.000 0.863 143 N CB 1.389 39.777 38.487 -0.166 0.000 1.320 143 N HN -0.082 nan 8.380 nan 0.000 0.538 144 R N -0.227 119.516 120.500 -1.262 0.000 2.115 144 R HA -0.021 4.319 4.340 -0.000 0.000 0.226 144 R C 1.549 177.470 176.300 -0.630 0.000 1.100 144 R CA 1.129 56.379 56.100 -1.417 0.000 0.980 144 R CB -0.058 29.651 30.300 -0.984 0.000 0.875 144 R HN 0.721 nan 8.270 nan 0.000 0.445 145 K N 0.119 120.276 120.400 -0.405 0.000 2.148 145 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 145 K C 0.921 177.398 176.600 -0.205 0.000 1.050 145 K CA 1.663 57.797 56.287 -0.254 0.000 0.942 145 K CB 0.150 32.544 32.500 -0.178 0.000 0.724 145 K HN 0.139 nan 8.250 nan 0.000 0.446 146 D N 0.595 120.876 120.400 -0.199 0.000 2.097 146 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 146 D C 1.799 178.038 176.300 -0.101 0.000 0.984 146 D CA 1.433 55.359 54.000 -0.123 0.000 0.826 146 D CB -0.295 40.449 40.800 -0.093 0.000 0.973 146 D HN 0.303 nan 8.370 nan 0.000 0.460 147 A N 1.416 124.165 122.820 -0.119 0.000 1.933 147 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 147 A C 2.084 179.605 177.584 -0.105 0.000 1.175 147 A CA 1.428 53.446 52.037 -0.031 0.000 0.628 147 A CB -0.626 18.437 19.000 0.105 0.000 0.814 147 A HN 0.182 nan 8.150 nan 0.000 0.444 148 M N -0.138 119.304 119.600 -0.264 0.000 2.279 148 M HA -0.051 4.429 4.480 -0.000 0.000 0.264 148 M C 1.281 177.449 176.300 -0.220 0.000 1.062 148 M CA 1.581 56.597 55.300 -0.472 0.000 1.099 148 M CB -0.701 31.646 32.600 -0.422 0.000 1.394 148 M HN 0.420 nan 8.290 nan 0.000 0.426 149 L N -0.186 120.983 121.223 -0.090 0.000 2.610 149 L HA 0.109 4.449 4.340 -0.000 0.000 0.232 149 L C 1.397 178.291 176.870 0.040 0.000 1.149 149 L CA -0.064 54.769 54.840 -0.012 0.000 0.872 149 L CB -0.744 41.298 42.059 -0.029 0.000 0.992 149 L HN 0.325 nan 8.230 nan 0.000 0.447 150 G N -1.000 107.842 108.800 0.071 0.000 2.890 150 G HA2 0.242 4.202 3.960 -0.000 0.000 0.189 150 G HA3 0.242 4.202 3.960 -0.000 0.000 0.189 150 G C -0.536 174.459 174.900 0.158 0.000 1.342 150 G CA -0.264 44.879 45.100 0.072 0.000 1.026 150 G HN -0.109 nan 8.290 nan 0.000 0.579 151 T N 0.803 115.423 114.554 0.110 0.000 2.738 151 T HA 0.451 4.801 4.350 -0.000 0.000 0.293 151 T C -0.272 174.564 174.700 0.227 0.000 0.913 151 T CA 0.394 62.583 62.100 0.149 0.000 1.103 151 T CB -0.375 68.608 68.868 0.192 0.000 0.880 151 T HN 0.731 nan 8.240 nan 0.000 0.526 152 H N 1.264 120.398 119.070 0.106 0.000 2.985 152 H HA 0.805 5.361 4.556 0.000 0.000 0.360 152 H C -1.240 174.152 175.328 0.108 0.000 1.221 152 H CA -1.356 54.759 56.048 0.111 0.000 1.121 152 H CB 1.333 31.146 29.762 0.085 0.000 1.854 152 H HN 0.502 nan 8.280 nan 0.000 0.551 153 I N 1.700 122.365 120.570 0.158 0.000 2.656 153 I HA 0.391 4.561 4.170 -0.000 0.000 0.292 153 I C -1.581 174.673 176.117 0.228 0.000 1.144 153 I CA -1.308 60.060 61.300 0.112 0.000 1.038 153 I CB 1.534 39.600 38.000 0.110 0.000 1.244 153 I HN 0.593 nan 8.210 nan 0.000 0.420 154 I N 7.863 128.554 120.570 0.203 0.000 2.301 154 I HA 0.167 4.337 4.170 -0.000 0.000 0.292 154 I C -0.853 175.408 176.117 0.240 0.000 1.046 154 I CA -0.001 61.423 61.300 0.207 0.000 1.282 154 I CB 0.583 38.680 38.000 0.163 0.000 1.409 154 I HN 0.446 nan 8.210 nan 0.000 0.484 155 W N 7.720 129.040 121.300 0.033 0.000 2.331 155 W HA 0.339 4.999 4.660 0.000 0.000 0.306 155 W C -0.314 176.197 176.519 -0.014 0.000 1.162 155 W CA -0.888 56.469 57.345 0.020 0.000 1.232 155 W CB 0.580 30.054 29.460 0.024 0.000 1.235 155 W HN 0.424 nan 8.180 nan 0.000 0.479 156 D N 5.521 126.052 120.400 0.218 0.000 2.280 156 D HA 0.217 4.857 4.640 -0.000 0.000 0.243 156 D C -0.282 175.943 176.300 -0.124 0.000 1.129 156 D CA -0.182 53.810 54.000 -0.014 0.000 0.848 156 D CB 0.863 41.699 40.800 0.061 0.000 1.107 156 D HN 0.380 nan 8.370 nan 0.000 0.471 157 L N 3.381 124.347 121.223 -0.430 0.000 2.410 157 L HA 0.541 4.881 4.340 -0.000 0.000 0.273 157 L C 1.277 178.056 176.870 -0.152 0.000 1.144 157 L CA -0.055 54.510 54.840 -0.458 0.000 0.863 157 L CB 0.872 42.412 42.059 -0.866 0.000 1.140 157 L HN 0.499 nan 8.230 nan 0.000 0.463 158 G N 1.726 110.539 108.800 0.022 0.000 2.604 158 G HA2 0.230 4.189 3.960 -0.000 0.000 0.242 158 G HA3 0.230 4.189 3.960 -0.000 0.000 0.242 158 G C -0.150 174.821 174.900 0.119 0.000 1.208 158 G CA -0.687 44.449 45.100 0.060 0.000 0.912 158 G HN 0.373 nan 8.290 nan 0.000 0.502 159 L N -0.266 121.018 121.223 0.103 0.000 2.201 159 L HA 0.204 4.544 4.340 -0.000 0.000 0.212 159 L C 1.232 178.174 176.870 0.121 0.000 1.105 159 L CA 1.197 56.099 54.840 0.103 0.000 0.775 159 L CB -0.119 41.984 42.059 0.074 0.000 0.913 159 L HN 0.335 nan 8.230 nan 0.000 0.440 160 Q N -1.076 118.805 119.800 0.136 0.000 2.369 160 Q HA 0.067 4.407 4.340 -0.000 0.000 0.247 160 Q C 1.436 177.575 176.000 0.231 0.000 1.083 160 Q CA 0.561 56.450 55.803 0.143 0.000 0.905 160 Q CB 0.846 29.654 28.738 0.117 0.000 1.305 160 Q HN 0.372 nan 8.270 nan 0.000 0.465 161 S N 0.141 115.974 115.700 0.222 0.000 2.402 161 S HA 0.003 4.473 4.470 -0.000 0.000 0.229 161 S C 0.684 175.519 174.600 0.391 0.000 1.021 161 S CA 0.334 58.728 58.200 0.324 0.000 0.974 161 S CB 0.306 63.650 63.200 0.239 0.000 0.800 161 S HN 0.330 nan 8.310 nan 0.000 0.484 162 S N 0.205 116.012 115.700 0.178 0.000 2.549 162 S HA 0.669 5.139 4.470 -0.000 0.000 0.297 162 S C -0.681 173.784 174.600 -0.224 0.000 1.115 162 S CA -0.723 57.484 58.200 0.011 0.000 1.059 162 S CB 1.531 64.698 63.200 -0.055 0.000 1.046 162 S HN 0.585 nan 8.310 nan 0.000 0.506 163 C N 2.497 121.445 119.300 -0.587 0.000 2.686 163 C HA 0.721 5.181 4.460 -0.000 0.000 0.318 163 C C -0.308 174.457 174.990 -0.375 0.000 1.160 163 C CA -0.397 58.213 59.018 -0.681 0.000 1.396 163 C CB 0.718 27.517 27.740 -1.569 0.000 1.924 163 C HN 0.856 nan 8.230 nan 0.000 0.471 164 S N 5.495 121.091 115.700 -0.172 0.000 2.525 164 S HA 0.616 5.086 4.470 -0.000 0.000 0.290 164 S C -0.496 174.144 174.600 0.067 0.000 1.152 164 S CA -0.416 57.767 58.200 -0.027 0.000 1.072 164 S CB 1.436 64.613 63.200 -0.037 0.000 1.027 164 S HN 0.853 nan 8.310 nan 0.000 0.500 165 M N 4.044 123.773 119.600 0.215 0.000 2.181 165 M HA 0.443 4.923 4.480 -0.000 0.000 0.323 165 M C -1.690 174.778 176.300 0.279 0.000 1.004 165 M CA -0.648 54.808 55.300 0.260 0.000 0.941 165 M CB 0.954 33.772 32.600 0.364 0.000 1.579 165 M HN 0.376 nan 8.290 nan 0.000 0.427 166 V N 4.447 124.480 119.914 0.198 0.000 2.465 166 V HA 0.493 4.613 4.120 -0.000 0.000 0.279 166 V C 0.397 176.616 176.094 0.210 0.000 1.045 166 V CA -0.703 61.699 62.300 0.170 0.000 0.938 166 V CB 1.281 33.167 31.823 0.104 0.000 0.986 166 V HN 0.921 nan 8.190 nan 0.000 0.467 167 A N 7.746 130.666 122.820 0.166 0.000 2.391 167 A HA 0.664 4.984 4.320 -0.000 0.000 0.316 167 A C -2.452 175.131 177.584 -0.000 0.000 1.381 167 A CA -1.441 50.548 52.037 -0.081 0.000 0.998 167 A CB -0.114 18.658 19.000 -0.381 0.000 1.147 167 A HN 0.639 nan 8.150 nan 0.000 0.545 168 P HA -0.029 nan 4.420 nan 0.000 0.272 168 P C -0.017 177.406 177.300 0.205 0.000 1.223 168 P CA -0.257 62.954 63.100 0.185 0.000 0.784 168 P CB 0.458 32.270 31.700 0.187 0.000 0.923 169 W N 5.733 127.065 121.300 0.052 0.000 2.745 169 W HA 0.179 4.839 4.660 -0.000 0.000 0.370 169 W C -1.513 175.015 176.519 0.015 0.000 1.274 169 W CA 0.251 57.600 57.345 0.008 0.000 1.502 169 W CB -0.359 29.060 29.460 -0.068 0.000 1.589 169 W HN 0.273 nan 8.180 nan 0.000 0.482 170 I N 6.235 126.558 120.570 -0.412 0.000 2.382 170 I HA 0.175 4.345 4.170 -0.000 0.000 0.285 170 I C 0.069 175.773 176.117 -0.689 0.000 1.007 170 I CA -0.193 60.873 61.300 -0.390 0.000 1.142 170 I CB 1.454 39.397 38.000 -0.095 0.000 1.289 170 I HN 0.143 nan 8.210 nan 0.000 0.453 171 S N 3.773 119.014 115.700 -0.765 0.000 2.579 171 S HA 0.352 4.822 4.470 -0.000 0.000 0.272 171 S C 0.418 174.792 174.600 -0.377 0.000 1.141 171 S CA -0.772 56.989 58.200 -0.731 0.000 0.843 171 S CB 1.439 63.941 63.200 -1.165 0.000 1.122 171 S HN 0.722 nan 8.310 nan 0.000 0.468 172 N N 1.162 119.674 118.700 -0.314 0.000 2.182 172 N HA -0.016 4.724 4.740 -0.000 0.000 0.186 172 N C 0.691 176.102 175.510 -0.164 0.000 1.036 172 N CA 1.243 54.171 53.050 -0.204 0.000 0.850 172 N CB -1.581 36.786 38.487 -0.199 0.000 1.010 172 N HN 0.673 nan 8.380 nan 0.000 0.432 173 T N -1.247 113.164 114.554 -0.238 0.000 2.907 173 T HA 0.263 4.613 4.350 -0.000 0.000 0.298 173 T C 1.264 175.963 174.700 -0.001 0.000 1.017 173 T CA -0.624 61.392 62.100 -0.141 0.000 1.118 173 T CB 1.994 70.720 68.868 -0.237 0.000 0.948 173 T HN 0.022 nan 8.240 nan 0.000 0.531 174 V N 2.428 122.367 119.914 0.041 0.000 2.490 174 V HA 0.075 4.195 4.120 -0.000 0.000 0.250 174 V C -0.177 175.769 176.094 -0.247 0.000 1.061 174 V CA 1.076 63.379 62.300 0.005 0.000 1.064 174 V CB -0.771 31.037 31.823 -0.024 0.000 0.670 174 V HN 0.862 nan 8.190 nan 0.000 0.461 175 Y N -0.190 120.039 120.300 -0.118 0.000 2.468 175 Y HA 0.655 5.205 4.550 -0.000 0.000 0.342 175 Y C 0.596 176.357 175.900 -0.231 0.000 1.021 175 Y CA -0.908 57.044 58.100 -0.246 0.000 1.079 175 Y CB 1.334 39.610 38.460 -0.306 0.000 1.226 175 Y HN -0.033 nan 8.280 nan 0.000 0.460 176 R N 1.244 121.587 120.500 -0.263 0.000 2.758 176 R HA 0.542 4.882 4.340 -0.000 0.000 0.265 176 R C -0.562 175.674 176.300 -0.107 0.000 1.016 176 R CA -1.148 54.747 56.100 -0.343 0.000 1.040 176 R CB 1.314 31.175 30.300 -0.732 0.000 1.152 176 R HN 0.642 nan 8.270 nan 0.000 0.503 177 R N 0.049 120.625 120.500 0.127 0.000 2.539 177 R HA 0.116 4.456 4.340 -0.000 0.000 0.275 177 R C 0.623 177.272 176.300 0.582 0.000 1.077 177 R CA -0.474 55.831 56.100 0.341 0.000 1.097 177 R CB 0.582 31.043 30.300 0.268 0.000 1.018 177 R HN 0.699 nan 8.270 nan 0.000 0.483 178 C N 1.611 121.237 119.300 0.543 0.000 2.467 178 C HA 0.048 4.508 4.460 -0.000 0.000 0.279 178 C C 1.489 176.627 174.990 0.247 0.000 1.347 178 C CA 0.106 59.359 59.018 0.391 0.000 1.748 178 C CB -0.770 27.129 27.740 0.265 0.000 1.977 178 C HN 0.852 nan 8.230 nan 0.000 0.501 179 A N 1.442 124.393 122.820 0.218 0.000 2.386 179 A HA 0.478 4.798 4.320 -0.000 0.000 0.246 179 A C 0.319 178.011 177.584 0.180 0.000 1.089 179 A CA -0.223 51.912 52.037 0.164 0.000 0.790 179 A CB 0.188 19.272 19.000 0.139 0.000 1.042 179 A HN 0.664 nan 8.150 nan 0.000 0.497 180 R N 0.999 121.585 120.500 0.144 0.000 2.347 180 R HA 0.556 4.896 4.340 -0.000 0.000 0.304 180 R C -1.075 175.308 176.300 0.138 0.000 1.072 180 R CA -0.191 55.994 56.100 0.142 0.000 0.980 180 R CB 0.251 30.621 30.300 0.118 0.000 0.986 180 R HN 0.490 nan 8.270 nan 0.000 0.448 181 D N 0.418 120.902 120.400 0.141 0.000 2.457 181 D HA 0.269 4.909 4.640 -0.000 0.000 0.240 181 D C -0.444 175.926 176.300 0.118 0.000 1.041 181 D CA -0.680 53.403 54.000 0.138 0.000 0.861 181 D CB 1.707 42.594 40.800 0.145 0.000 1.394 181 D HN 0.563 nan 8.370 nan 0.000 0.473 182 D N 1.741 122.222 120.400 0.135 0.000 2.338 182 D HA -0.017 4.623 4.640 -0.000 0.000 0.208 182 D C 1.425 177.829 176.300 0.173 0.000 0.997 182 D CA 0.105 54.182 54.000 0.128 0.000 0.880 182 D CB 0.502 41.372 40.800 0.117 0.000 0.980 182 D HN 0.402 nan 8.370 nan 0.000 0.509 183 F N 2.186 122.149 119.950 0.022 0.000 2.049 183 F HA -0.122 4.405 4.527 -0.000 0.000 0.288 183 F C 1.770 177.563 175.800 -0.011 0.000 1.141 183 F CA 1.201 59.205 58.000 0.006 0.000 1.165 183 F CB -0.018 38.988 39.000 0.010 0.000 1.012 183 F HN -0.196 nan 8.300 nan 0.000 0.475 184 T N 0.543 114.934 114.554 -0.272 0.000 4.099 184 T HA 0.152 4.502 4.350 -0.000 0.000 0.223 184 T C -0.149 174.432 174.700 -0.199 0.000 0.968 184 T CA -0.460 61.400 62.100 -0.400 0.000 0.966 184 T CB -1.134 67.526 68.868 -0.346 0.000 1.328 184 T HN 0.310 nan 8.240 nan 0.000 0.783 185 E N 0.354 120.461 120.200 -0.156 0.000 2.481 185 E HA 0.232 4.582 4.350 -0.000 0.000 0.263 185 E C 1.335 177.862 176.600 -0.122 0.000 0.992 185 E CA 0.065 56.405 56.400 -0.100 0.000 0.938 185 E CB 0.490 30.129 29.700 -0.102 0.000 0.933 185 E HN 0.627 nan 8.360 nan 0.000 0.453 186 G N 2.155 110.918 108.800 -0.062 0.000 2.508 186 G HA2 0.384 4.344 3.960 -0.000 0.000 0.212 186 G HA3 0.384 4.344 3.960 -0.000 0.000 0.212 186 G C 0.582 175.489 174.900 0.013 0.000 1.206 186 G CA 0.593 45.709 45.100 0.027 0.000 0.822 186 G HN 0.854 nan 8.290 nan 0.000 0.550 187 G N -1.868 106.804 108.800 -0.213 0.000 2.347 187 G HA2 0.308 4.268 3.960 -0.000 0.000 0.341 187 G HA3 0.308 4.268 3.960 -0.000 0.000 0.341 187 G C -1.506 173.133 174.900 -0.436 0.000 1.287 187 G CA -0.889 43.977 45.100 -0.389 0.000 0.984 187 G HN 0.441 nan 8.290 nan 0.000 0.526 188 F N -0.232 119.817 119.950 0.165 0.000 2.493 188 F HA 0.721 5.248 4.527 -0.000 0.000 0.329 188 F C 0.336 176.249 175.800 0.188 0.000 1.126 188 F CA -0.895 57.193 58.000 0.146 0.000 0.937 188 F CB 1.899 40.941 39.000 0.069 0.000 1.146 188 F HN 0.350 nan 8.300 nan 0.000 0.442 189 I N 2.577 123.344 120.570 0.328 0.000 2.359 189 I HA 0.567 4.737 4.170 -0.000 0.000 0.294 189 I C 0.356 176.554 176.117 0.135 0.000 0.987 189 I CA -0.097 61.323 61.300 0.200 0.000 1.225 189 I CB 1.605 39.584 38.000 -0.034 0.000 1.366 189 I HN 0.723 nan 8.210 nan 0.000 0.466 190 T N 1.843 116.400 114.554 0.006 0.000 2.864 190 T HA 0.725 5.075 4.350 -0.000 0.000 0.289 190 T C -1.006 173.340 174.700 -0.590 0.000 1.082 190 T CA -0.808 61.116 62.100 -0.293 0.000 1.009 190 T CB 1.722 70.465 68.868 -0.209 0.000 1.234 190 T HN 0.657 nan 8.240 nan 0.000 0.526 191 C N 1.133 119.810 119.300 -1.038 0.000 2.698 191 C HA 0.895 5.355 4.460 -0.000 0.000 0.309 191 C C -1.744 172.699 174.990 -0.912 0.000 1.186 191 C CA -0.669 57.810 59.018 -0.898 0.000 1.474 191 C CB -0.090 26.879 27.740 -1.284 0.000 2.020 191 C HN 0.807 nan 8.230 nan 0.000 0.474 192 F N 2.127 121.912 119.950 -0.275 0.000 2.640 192 F HA 0.552 5.079 4.527 -0.000 0.000 0.324 192 F C -0.681 175.025 175.800 -0.157 0.000 1.077 192 F CA -0.558 57.351 58.000 -0.152 0.000 0.965 192 F CB 1.084 40.033 39.000 -0.085 0.000 1.351 192 F HN 0.494 nan 8.300 nan 0.000 0.487 193 Y N 1.711 122.084 120.300 0.121 0.000 2.335 193 Y HA 0.161 4.711 4.550 -0.000 0.000 0.331 193 Y C 1.300 177.218 175.900 0.030 0.000 1.094 193 Y CA 0.031 58.148 58.100 0.028 0.000 1.253 193 Y CB 0.827 39.289 38.460 0.003 0.000 1.203 193 Y HN 0.492 nan 8.280 nan 0.000 0.508 194 Q N 1.286 121.165 119.800 0.131 0.000 2.061 194 Q HA -0.037 4.303 4.340 -0.000 0.000 0.195 194 Q C 1.360 177.395 176.000 0.059 0.000 0.967 194 Q CA 1.831 57.676 55.803 0.069 0.000 0.829 194 Q CB 0.045 28.805 28.738 0.037 0.000 0.900 194 Q HN 0.913 nan 8.270 nan 0.000 0.450 195 T N -0.941 113.653 114.554 0.066 0.000 2.589 195 T HA 0.402 4.752 4.350 -0.000 0.000 0.178 195 T C 0.617 175.351 174.700 0.056 0.000 0.708 195 T CA -0.487 61.635 62.100 0.037 0.000 1.734 195 T CB 0.342 69.215 68.868 0.008 0.000 2.792 195 T HN 0.282 nan 8.240 nan 0.000 0.406 196 R N -0.440 120.095 120.500 0.057 0.000 2.733 196 R HA 0.634 4.974 4.340 -0.000 0.000 0.272 196 R C -1.534 174.831 176.300 0.108 0.000 1.029 196 R CA -1.029 55.100 56.100 0.048 0.000 0.888 196 R CB 0.668 30.891 30.300 -0.128 0.000 1.251 196 R HN 0.419 nan 8.270 nan 0.000 0.464 197 I N 1.666 122.342 120.570 0.177 0.000 2.496 197 I HA 0.207 4.377 4.170 -0.000 0.000 0.285 197 I C -0.422 175.711 176.117 0.027 0.000 1.080 197 I CA -0.658 60.693 61.300 0.084 0.000 1.404 197 I CB 1.576 39.667 38.000 0.151 0.000 1.403 197 I HN 0.236 nan 8.210 nan 0.000 0.539 198 V N 7.272 127.187 119.914 0.001 0.000 2.444 198 V HA 0.361 4.481 4.120 -0.000 0.000 0.294 198 V C -0.073 176.028 176.094 0.012 0.000 1.022 198 V CA -0.687 61.612 62.300 -0.002 0.000 0.850 198 V CB 1.792 33.606 31.823 -0.014 0.000 0.992 198 V HN 0.531 nan 8.190 nan 0.000 0.426 199 V N 4.116 124.041 119.914 0.018 0.000 2.732 199 V HA 0.827 4.947 4.120 -0.000 0.000 0.310 199 V C -2.019 174.083 176.094 0.014 0.000 1.053 199 V CA -1.436 60.879 62.300 0.025 0.000 0.957 199 V CB 1.601 33.443 31.823 0.032 0.000 1.018 199 V HN 0.722 nan 8.190 nan 0.000 0.452 200 P HA 0.518 nan 4.420 nan 0.000 0.332 200 P C -0.165 177.140 177.300 0.010 0.000 1.298 200 P CA -0.466 62.640 63.100 0.010 0.000 0.755 200 P CB 0.861 32.568 31.700 0.012 0.000 1.465 201 A N -0.603 122.221 122.820 0.008 0.000 2.561 201 A HA 0.226 4.546 4.320 -0.000 0.000 0.234 201 A C 0.983 178.573 177.584 0.010 0.000 1.055 201 A CA 0.987 53.028 52.037 0.007 0.000 0.756 201 A CB -1.448 17.556 19.000 0.006 0.000 0.986 201 A HN 0.538 nan 8.150 nan 0.000 0.505 202 S N 0.007 115.712 115.700 0.008 0.000 3.521 202 S HA -0.153 4.317 4.470 -0.000 0.000 0.328 202 S C 0.391 174.998 174.600 0.012 0.000 1.165 202 S CA 1.416 59.621 58.200 0.009 0.000 0.941 202 S CB -2.089 61.117 63.200 0.010 0.000 0.951 202 S HN 1.153 nan 8.310 nan 0.000 0.539 203 T N 2.427 116.989 114.554 0.013 0.000 2.855 203 T HA 0.508 4.858 4.350 -0.000 0.000 0.281 203 T C -2.603 172.104 174.700 0.013 0.000 1.007 203 T CA -1.401 60.709 62.100 0.018 0.000 1.009 203 T CB 1.392 70.275 68.868 0.025 0.000 0.983 203 T HN -0.183 nan 8.240 nan 0.000 0.455 204 P HA 0.119 nan 4.420 nan 0.000 0.260 204 P C 0.808 178.104 177.300 -0.007 0.000 1.207 204 P CA 0.167 63.265 63.100 -0.003 0.000 0.780 204 P CB 0.325 32.020 31.700 -0.008 0.000 0.789 205 T N 0.965 115.511 114.554 -0.013 0.000 3.072 205 T HA 0.026 4.376 4.350 -0.000 0.000 0.266 205 T C 0.491 175.171 174.700 -0.033 0.000 1.127 205 T CA 0.930 63.022 62.100 -0.014 0.000 1.107 205 T CB -0.069 68.789 68.868 -0.017 0.000 0.910 205 T HN 0.305 nan 8.240 nan 0.000 0.513 206 S N 1.231 116.888 115.700 -0.072 0.000 2.540 206 S HA 0.790 5.260 4.470 -0.000 0.000 0.275 206 S C -0.532 173.913 174.600 -0.259 0.000 1.123 206 S CA -1.000 57.111 58.200 -0.148 0.000 0.907 206 S CB 2.071 65.173 63.200 -0.162 0.000 1.081 206 S HN 0.522 nan 8.310 nan 0.000 0.476 207 M N 0.592 119.940 119.600 -0.419 0.000 3.767 207 M HA 0.680 5.160 4.480 -0.000 0.000 0.327 207 M C -2.075 173.732 176.300 -0.820 0.000 1.529 207 M CA -0.639 54.330 55.300 -0.552 0.000 0.871 207 M CB 0.559 32.995 32.600 -0.275 0.000 2.008 207 M HN 0.535 nan 8.290 nan 0.000 0.485 208 F N 0.934 120.841 119.950 -0.072 0.000 2.650 208 F HA 0.836 5.363 4.527 -0.000 0.000 0.320 208 F C -0.111 175.680 175.800 -0.015 0.000 1.091 208 F CA -0.828 57.167 58.000 -0.008 0.000 0.962 208 F CB 2.028 41.033 39.000 0.009 0.000 1.363 208 F HN 0.779 nan 8.300 nan 0.000 0.482 209 M N 0.899 120.702 119.600 0.337 0.000 2.690 209 M HA 0.777 5.257 4.480 -0.000 0.000 0.302 209 M C -2.051 174.428 176.300 0.298 0.000 1.234 209 M CA -0.771 54.738 55.300 0.348 0.000 0.853 209 M CB 2.619 35.524 32.600 0.508 0.000 1.748 209 M HN 0.439 nan 8.290 nan 0.000 0.469 210 L N 1.334 122.722 121.223 0.275 0.000 2.322 210 L HA 0.789 5.129 4.340 -0.000 0.000 0.281 210 L C -0.005 176.905 176.870 0.065 0.000 1.014 210 L CA -0.765 54.112 54.840 0.063 0.000 0.815 210 L CB 1.897 43.934 42.059 -0.038 0.000 1.247 210 L HN 1.016 nan 8.230 nan 0.000 0.421 211 G N 2.548 111.251 108.800 -0.161 0.000 2.422 211 G HA2 0.643 4.603 3.960 -0.000 0.000 0.317 211 G HA3 0.643 4.603 3.960 -0.000 0.000 0.317 211 G C -1.147 173.439 174.900 -0.524 0.000 1.210 211 G CA -0.209 44.679 45.100 -0.353 0.000 0.930 211 G HN 0.245 nan 8.290 nan 0.000 0.468 212 F N 1.169 120.866 119.950 -0.422 0.000 2.470 212 F HA 0.673 5.200 4.527 0.000 0.000 0.329 212 F C 0.219 175.834 175.800 -0.308 0.000 1.072 212 F CA -1.053 56.772 58.000 -0.292 0.000 0.989 212 F CB 2.506 41.353 39.000 -0.254 0.000 1.193 212 F HN 0.321 nan 8.300 nan 0.000 0.481 213 V N 1.920 121.787 119.914 -0.077 0.000 2.656 213 V HA 0.808 4.928 4.120 -0.000 0.000 0.307 213 V C -1.044 174.891 176.094 -0.265 0.000 1.051 213 V CA -0.247 61.888 62.300 -0.275 0.000 0.893 213 V CB 1.863 33.509 31.823 -0.295 0.000 0.999 213 V HN 0.896 nan 8.190 nan 0.000 0.426 214 S N 4.928 120.411 115.700 -0.361 0.000 2.618 214 S HA 0.935 5.405 4.470 -0.000 0.000 0.277 214 S C -0.347 174.003 174.600 -0.417 0.000 1.138 214 S CA -0.281 57.720 58.200 -0.331 0.000 0.844 214 S CB 1.719 64.772 63.200 -0.245 0.000 1.127 214 S HN 1.539 nan 8.310 nan 0.000 0.474 215 A N 0.102 122.637 122.820 -0.475 0.000 2.271 215 A HA 0.712 5.032 4.320 -0.000 0.000 0.288 215 A C 0.113 177.545 177.584 -0.254 0.000 1.094 215 A CA -0.570 51.128 52.037 -0.566 0.000 0.828 215 A CB -0.138 18.238 19.000 -1.040 0.000 1.091 215 A HN 0.995 nan 8.150 nan 0.000 0.493 216 C N 0.138 119.391 119.300 -0.078 0.000 2.407 216 C HA 0.570 5.030 4.460 -0.000 0.000 0.366 216 C C -1.253 173.760 174.990 0.039 0.000 1.213 216 C CA -0.613 58.403 59.018 -0.004 0.000 2.011 216 C CB 1.316 29.085 27.740 0.050 0.000 2.306 216 C HN 0.756 nan 8.230 nan 0.000 0.527 217 P HA -0.003 nan 4.420 nan 0.000 0.249 217 P C 0.277 177.592 177.300 0.025 0.000 1.241 217 P CA 1.028 64.138 63.100 0.016 0.000 0.781 217 P CB -0.120 31.577 31.700 -0.005 0.000 1.088 218 D N -1.588 118.836 120.400 0.041 0.000 2.349 218 D HA -0.058 4.582 4.640 -0.000 0.000 0.215 218 D C 0.218 176.500 176.300 -0.030 0.000 1.016 218 D CA -0.442 53.552 54.000 -0.011 0.000 0.870 218 D CB -0.824 39.964 40.800 -0.020 0.000 0.917 218 D HN 0.073 nan 8.370 nan 0.000 0.524 219 F N 2.238 122.128 119.950 -0.100 0.000 2.427 219 F HA 0.401 4.928 4.527 -0.000 0.000 0.352 219 F C 0.231 175.978 175.800 -0.088 0.000 1.100 219 F CA -0.427 57.518 58.000 -0.091 0.000 1.191 219 F CB 1.003 39.979 39.000 -0.039 0.000 1.128 219 F HN -0.048 nan 8.300 nan 0.000 0.533 220 S N 4.873 120.482 115.700 -0.151 0.000 2.556 220 S HA 0.812 5.282 4.470 -0.000 0.000 0.271 220 S C -1.054 173.522 174.600 -0.040 0.000 1.135 220 S CA -0.673 57.506 58.200 -0.035 0.000 0.858 220 S CB 1.253 64.418 63.200 -0.059 0.000 1.114 220 S HN 0.881 nan 8.310 nan 0.000 0.468 221 V N -0.796 119.115 119.914 -0.005 0.000 2.960 221 V HA 0.993 5.113 4.120 -0.000 0.000 0.315 221 V C -0.634 175.372 176.094 -0.147 0.000 1.087 221 V CA -1.168 61.111 62.300 -0.036 0.000 0.982 221 V CB 1.506 33.194 31.823 -0.224 0.000 1.039 221 V HN 1.397 nan 8.190 nan 0.000 0.437 222 R N 2.436 122.901 120.500 -0.059 0.000 2.710 222 R HA 0.793 5.133 4.340 -0.000 0.000 0.270 222 R C -1.117 175.221 176.300 0.064 0.000 1.021 222 R CA -1.048 55.011 56.100 -0.068 0.000 0.889 222 R CB 1.642 31.861 30.300 -0.134 0.000 1.243 222 R HN 1.215 nan 8.270 nan 0.000 0.464 223 L N 1.610 122.897 121.223 0.107 0.000 2.626 223 L HA -0.149 4.191 4.340 -0.000 0.000 0.619 223 L C -1.156 175.804 176.870 0.150 0.000 1.001 223 L CA -0.145 54.727 54.840 0.052 0.000 1.326 223 L CB 0.037 41.988 42.059 -0.181 0.000 1.890 223 L HN 0.695 nan 8.230 nan 0.000 0.909 224 L N 5.667 126.944 121.223 0.091 0.000 2.452 224 L HA 0.412 4.752 4.340 -0.000 0.000 0.267 224 L C 0.430 177.245 176.870 -0.092 0.000 1.188 224 L CA 0.421 55.206 54.840 -0.091 0.000 0.821 224 L CB 1.010 43.014 42.059 -0.090 0.000 1.102 224 L HN 0.612 nan 8.230 nan 0.000 0.470 225 K N 0.400 120.718 120.400 -0.137 0.000 2.579 225 K HA 0.410 4.730 4.320 -0.000 0.000 0.284 225 K C -1.753 174.789 176.600 -0.098 0.000 0.990 225 K CA -1.028 55.202 56.287 -0.094 0.000 0.880 225 K CB 1.325 33.775 32.500 -0.083 0.000 1.488 225 K HN 0.241 nan 8.250 nan 0.000 0.425 226 D N 1.139 121.495 120.400 -0.073 0.000 2.339 226 D HA 0.095 4.735 4.640 -0.000 0.000 0.245 226 D C -0.495 175.704 176.300 -0.169 0.000 1.115 226 D CA 0.344 54.306 54.000 -0.063 0.000 0.917 226 D CB 1.375 42.156 40.800 -0.033 0.000 1.192 226 D HN 0.467 nan 8.370 nan 0.000 0.428 227 T N 1.188 115.577 114.554 -0.276 0.000 2.884 227 T HA 0.199 4.549 4.350 -0.000 0.000 0.298 227 T C -1.529 172.996 174.700 -0.292 0.000 0.998 227 T CA -1.532 60.242 62.100 -0.544 0.000 1.124 227 T CB 0.778 69.043 68.868 -1.004 0.000 0.931 227 T HN 0.214 nan 8.240 nan 0.000 0.531 228 P HA 0.061 nan 4.420 nan 0.000 0.245 228 P C 0.675 178.035 177.300 0.099 0.000 1.212 228 P CA 0.762 63.835 63.100 -0.045 0.000 0.774 228 P CB 0.005 31.706 31.700 0.001 0.000 0.999 229 H N -0.745 118.308 119.070 -0.028 0.000 2.363 229 H HA 0.058 4.614 4.556 -0.000 0.000 0.301 229 H C 0.733 176.057 175.328 -0.006 0.000 1.074 229 H CA -0.297 55.773 56.048 0.036 0.000 1.354 229 H CB 0.131 29.963 29.762 0.117 0.000 1.397 229 H HN 0.104 nan 8.280 nan 0.000 0.516 230 I N 1.039 121.679 120.570 0.116 0.000 2.396 230 I HA 0.090 4.260 4.170 -0.000 0.000 0.292 230 I C -0.179 175.959 176.117 0.036 0.000 0.999 230 I CA 0.221 61.560 61.300 0.064 0.000 1.310 230 I CB 1.325 39.368 38.000 0.072 0.000 1.404 230 I HN -0.034 nan 8.210 nan 0.000 0.496 231 S N 5.687 121.401 115.700 0.023 0.000 2.689 231 S HA 0.696 5.166 4.470 -0.000 0.000 0.306 231 S C -1.012 173.595 174.600 0.012 0.000 1.104 231 S CA -0.624 57.585 58.200 0.015 0.000 0.973 231 S CB 1.778 64.984 63.200 0.010 0.000 1.121 231 S HN 0.634 nan 8.310 nan 0.000 0.523 232 Q N 0.468 120.273 119.800 0.009 0.000 2.353 232 Q HA 0.388 4.728 4.340 -0.000 0.000 0.275 232 Q C -1.690 174.313 176.000 0.005 0.000 1.029 232 Q CA -0.532 55.275 55.803 0.007 0.000 0.848 232 Q CB 1.517 30.259 28.738 0.008 0.000 1.390 232 Q HN 0.639 nan 8.270 nan 0.000 0.401 233 S N 3.152 118.853 115.700 0.003 0.000 2.510 233 S HA 0.109 4.579 4.470 -0.000 0.000 0.279 233 S C 0.012 174.613 174.600 0.002 0.000 1.284 233 S CA -0.296 57.906 58.200 0.002 0.000 1.059 233 S CB 0.792 63.992 63.200 0.001 0.000 0.901 233 S HN 0.552 nan 8.310 nan 0.000 0.491 234 K N 0.000 120.401 120.400 0.002 0.000 2.780 234 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 234 K CA 0.000 56.288 56.287 0.002 0.000 0.838 234 K CB 0.000 32.501 32.500 0.002 0.000 1.064 234 K HN 0.000 nan 8.250 nan 0.000 0.543