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 1ng0_1_A DATA FIRST_RESID 62 DATA SEQUENCE DWFDTGMITS YLGGFQRTAG TTDSQVFIVS PAALDRVGTI AKAYALWRPK DATA SEQUENCE HWEIVYLPRC STQTDGSIEM GFLLDYADSV PTNTRTMASS TSFTTSNVWG DATA SEQUENCE GGDGSSLLHT SMKSMGNAVT SALPCDEFSN KWFKLSWSTP EESENAHLTD DATA SEQUENCE TYVPARFVVR SDFPVVTADQ PGHLWLRSRI LLKGSVSPST NL 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 62 D HA 0.000 nan 4.640 nan 0.000 0.175 62 D C 0.000 176.061 176.300 -0.399 0.000 2.045 62 D CA 0.000 53.750 54.000 -0.417 0.000 0.868 62 D CB 0.000 40.570 40.800 -0.384 0.000 0.688 63 W N 0.715 121.733 121.300 -0.470 0.000 2.804 63 W HA 0.807 5.467 4.660 -0.000 0.000 0.352 63 W C -1.310 174.671 176.519 -0.896 0.000 1.153 63 W CA -1.487 55.606 57.345 -0.419 0.000 1.119 63 W CB -0.006 29.459 29.460 0.007 0.000 1.448 63 W HN -0.219 nan 8.180 nan 0.000 0.600 64 F N 1.306 121.502 119.950 0.410 0.000 2.529 64 F HA 0.266 4.793 4.527 0.000 0.000 0.320 64 F C -0.174 175.745 175.800 0.197 0.000 1.118 64 F CA -1.012 57.131 58.000 0.239 0.000 0.915 64 F CB 1.585 40.609 39.000 0.040 0.000 1.161 64 F HN 0.251 nan 8.300 nan 0.000 0.445 65 D N 1.326 121.926 120.400 0.333 0.000 2.280 65 D HA 0.139 4.779 4.640 0.000 0.000 0.236 65 D C 1.055 177.470 176.300 0.192 0.000 1.082 65 D CA -0.029 54.108 54.000 0.230 0.000 0.834 65 D CB 1.887 42.817 40.800 0.216 0.000 1.100 65 D HN 0.718 nan 8.370 nan 0.000 0.486 66 T N 0.933 115.585 114.554 0.163 0.000 3.023 66 T HA 0.261 4.611 4.350 0.000 0.000 0.266 66 T C 1.171 175.941 174.700 0.117 0.000 1.093 66 T CA 0.747 62.933 62.100 0.142 0.000 1.129 66 T CB -0.233 68.719 68.868 0.140 0.000 0.899 66 T HN 0.724 nan 8.240 nan 0.000 0.491 67 G N 1.672 110.538 108.800 0.111 0.000 2.760 67 G HA2 -0.109 3.851 3.960 0.000 0.000 0.246 67 G HA3 -0.109 3.851 3.960 0.000 0.000 0.246 67 G C -0.401 174.544 174.900 0.075 0.000 1.359 67 G CA -0.411 44.740 45.100 0.084 0.000 0.861 67 G HN 0.456 nan 8.290 nan 0.000 0.541 68 M N -0.005 119.626 119.600 0.052 0.000 2.233 68 M HA 0.544 5.024 4.480 0.000 0.000 0.350 68 M C 0.593 176.916 176.300 0.038 0.000 1.176 68 M CA 0.401 55.728 55.300 0.045 0.000 1.150 68 M CB 0.307 32.919 32.600 0.020 0.000 1.530 68 M HN 0.462 nan 8.290 nan 0.000 0.459 69 I N 1.347 121.931 120.570 0.024 0.000 2.656 69 I HA 0.259 4.429 4.170 0.000 0.000 0.292 69 I C -0.312 175.798 176.117 -0.012 0.000 1.144 69 I CA -0.579 60.730 61.300 0.015 0.000 1.038 69 I CB 2.693 40.709 38.000 0.026 0.000 1.244 69 I HN 0.498 nan 8.210 nan 0.000 0.420 70 T N 3.736 118.294 114.554 0.006 0.000 2.799 70 T HA 0.509 4.859 4.350 0.000 0.000 0.286 70 T C -0.330 174.414 174.700 0.074 0.000 0.973 70 T CA -0.394 61.719 62.100 0.022 0.000 1.035 70 T CB 1.150 70.020 68.868 0.003 0.000 0.932 70 T HN 0.519 nan 8.240 nan 0.000 0.469 71 S N 1.587 117.352 115.700 0.109 0.000 2.549 71 S HA 0.405 4.875 4.470 0.000 0.000 0.280 71 S C -1.486 173.278 174.600 0.273 0.000 1.109 71 S CA -0.772 57.515 58.200 0.145 0.000 0.905 71 S CB 1.177 64.379 63.200 0.003 0.000 1.081 71 S HN 0.663 nan 8.310 nan 0.000 0.477 72 Y N 2.936 123.307 120.300 0.117 0.000 2.436 72 Y HA 0.339 4.889 4.550 -0.000 0.000 0.343 72 Y C 0.580 176.367 175.900 -0.190 0.000 1.008 72 Y CA -0.751 57.257 58.100 -0.153 0.000 1.241 72 Y CB 0.433 38.782 38.460 -0.185 0.000 1.153 72 Y HN 0.608 nan 8.280 nan 0.000 0.521 73 L N 4.903 125.737 121.223 -0.648 0.000 2.209 73 L HA 0.413 4.753 4.340 0.000 0.000 0.207 73 L C 0.974 177.468 176.870 -0.628 0.000 1.094 73 L CA 1.556 56.078 54.840 -0.532 0.000 0.790 73 L CB -0.555 41.181 42.059 -0.539 0.000 0.932 73 L HN 0.939 nan 8.230 nan 0.000 0.447 74 G N -2.774 105.261 108.800 -1.275 0.000 2.369 74 G HA2 0.338 4.298 3.960 0.000 0.000 0.295 74 G HA3 0.338 4.298 3.960 0.000 0.000 0.295 74 G C -0.557 174.079 174.900 -0.439 0.000 1.298 74 G CA -0.581 43.993 45.100 -0.878 0.000 0.940 74 G HN 0.380 nan 8.290 nan 0.000 0.536 75 G N -1.331 107.498 108.800 0.047 0.000 2.477 75 G HA2 0.636 4.596 3.960 0.000 0.000 0.304 75 G HA3 0.636 4.596 3.960 0.000 0.000 0.304 75 G C -0.787 174.305 174.900 0.320 0.000 1.175 75 G CA -0.502 44.778 45.100 0.299 0.000 0.907 75 G HN 1.240 nan 8.290 nan 0.000 0.509 76 F N 1.414 121.472 119.950 0.180 0.000 2.375 76 F HA 0.387 4.914 4.527 0.000 0.000 0.362 76 F C -0.033 175.839 175.800 0.120 0.000 1.129 76 F CA -1.529 56.572 58.000 0.168 0.000 1.154 76 F CB 0.891 40.040 39.000 0.249 0.000 1.205 76 F HN 0.139 nan 8.300 nan 0.000 0.513 77 Q N 7.016 126.786 119.800 -0.050 0.000 2.331 77 Q HA 0.348 4.688 4.340 0.000 0.000 0.257 77 Q C -0.288 175.495 176.000 -0.361 0.000 0.957 77 Q CA -0.287 55.401 55.803 -0.191 0.000 0.923 77 Q CB 1.638 30.349 28.738 -0.046 0.000 1.212 77 Q HN 0.687 nan 8.270 nan 0.000 0.443 78 R N 1.223 121.483 120.500 -0.401 0.000 2.407 78 R HA 0.622 4.962 4.340 0.000 0.000 0.303 78 R C -0.133 176.083 176.300 -0.141 0.000 0.981 78 R CA -0.128 55.788 56.100 -0.306 0.000 0.905 78 R CB 1.315 31.437 30.300 -0.297 0.000 1.099 78 R HN 0.540 nan 8.270 nan 0.000 0.459 79 T N -0.155 114.343 114.554 -0.094 0.000 2.645 79 T HA 0.361 4.711 4.350 0.000 0.000 0.273 79 T C 0.846 175.513 174.700 -0.056 0.000 0.960 79 T CA -0.424 61.637 62.100 -0.064 0.000 1.051 79 T CB 1.453 70.288 68.868 -0.055 0.000 1.366 79 T HN 0.575 nan 8.240 nan 0.000 0.536 80 A N -0.005 122.784 122.820 -0.052 0.000 1.984 80 A HA 0.505 4.825 4.320 0.000 0.000 0.214 80 A C 1.402 178.952 177.584 -0.057 0.000 1.173 80 A CA 0.774 52.777 52.037 -0.057 0.000 0.673 80 A CB -0.993 17.978 19.000 -0.048 0.000 0.830 80 A HN 0.851 nan 8.150 nan 0.000 0.453 81 G N -1.481 107.290 108.800 -0.048 0.000 2.594 81 G HA2 0.364 4.324 3.960 0.000 0.000 0.243 81 G HA3 0.364 4.324 3.960 0.000 0.000 0.243 81 G C 0.685 175.558 174.900 -0.044 0.000 1.229 81 G CA 0.494 45.567 45.100 -0.044 0.000 0.843 81 G HN 0.155 nan 8.290 nan 0.000 0.578 82 T N 0.278 114.807 114.554 -0.041 0.000 2.866 82 T HA -0.037 4.313 4.350 0.000 0.000 0.250 82 T C 2.080 176.763 174.700 -0.028 0.000 1.033 82 T CA 1.284 63.363 62.100 -0.036 0.000 1.145 82 T CB -0.173 68.673 68.868 -0.037 0.000 0.866 82 T HN 0.436 nan 8.240 nan 0.000 0.434 83 T N 3.160 117.695 114.554 -0.031 0.000 3.667 83 T HA 0.125 4.475 4.350 0.000 0.000 0.240 83 T C -0.663 174.016 174.700 -0.034 0.000 0.919 83 T CA 0.067 62.148 62.100 -0.033 0.000 0.928 83 T CB -0.524 68.322 68.868 -0.036 0.000 1.151 83 T HN 0.155 nan 8.240 nan 0.000 0.644 84 D N 2.396 122.779 120.400 -0.028 0.000 2.373 84 D HA 0.417 5.057 4.640 0.000 0.000 0.227 84 D C -0.323 175.968 176.300 -0.016 0.000 1.091 84 D CA -0.149 53.833 54.000 -0.029 0.000 0.840 84 D CB 0.995 41.776 40.800 -0.031 0.000 1.060 84 D HN 0.303 nan 8.370 nan 0.000 0.502 85 S N 1.547 117.229 115.700 -0.030 0.000 2.540 85 S HA 0.507 4.977 4.470 0.000 0.000 0.275 85 S C -0.548 174.019 174.600 -0.055 0.000 1.123 85 S CA -1.134 57.051 58.200 -0.024 0.000 0.907 85 S CB 1.755 64.929 63.200 -0.044 0.000 1.081 85 S HN 0.224 nan 8.310 nan 0.000 0.476 86 Q N 1.177 120.956 119.800 -0.036 0.000 2.243 86 Q HA 0.662 5.002 4.340 0.000 0.000 0.252 86 Q C -1.000 174.897 176.000 -0.172 0.000 0.909 86 Q CA -0.794 54.931 55.803 -0.129 0.000 0.922 86 Q CB 1.668 30.379 28.738 -0.044 0.000 1.215 86 Q HN 0.562 nan 8.270 nan 0.000 0.427 87 V N 3.540 123.263 119.914 -0.318 0.000 2.487 87 V HA 0.483 4.603 4.120 0.000 0.000 0.298 87 V C -1.100 174.820 176.094 -0.291 0.000 1.028 87 V CA -0.687 61.501 62.300 -0.187 0.000 0.860 87 V CB 0.854 32.595 31.823 -0.137 0.000 0.991 87 V HN 0.563 nan 8.190 nan 0.000 0.427 88 F N 4.113 124.095 119.950 0.053 0.000 2.482 88 F HA 0.612 5.139 4.527 0.000 0.000 0.331 88 F C 0.205 176.091 175.800 0.143 0.000 1.115 88 F CA -0.860 57.214 58.000 0.123 0.000 0.955 88 F CB 1.471 40.601 39.000 0.217 0.000 1.136 88 F HN 0.220 nan 8.300 nan 0.000 0.452 89 I N 3.166 123.898 120.570 0.270 0.000 2.395 89 I HA 0.169 4.339 4.170 0.000 0.000 0.289 89 I C -0.294 175.907 176.117 0.139 0.000 1.023 89 I CA -0.766 60.642 61.300 0.180 0.000 1.350 89 I CB 1.243 39.314 38.000 0.118 0.000 1.409 89 I HN 0.235 nan 8.210 nan 0.000 0.507 90 V N 6.275 126.190 119.914 0.001 0.000 2.390 90 V HA 0.140 4.260 4.120 0.000 0.000 0.260 90 V C 0.320 176.202 176.094 -0.353 0.000 1.043 90 V CA 0.567 62.673 62.300 -0.325 0.000 1.047 90 V CB -0.104 31.337 31.823 -0.635 0.000 1.066 90 V HN 0.812 nan 8.190 nan 0.000 0.481 91 S N 5.751 121.294 115.700 -0.262 0.000 2.552 91 S HA 0.546 5.016 4.470 0.000 0.000 0.272 91 S C -2.503 171.957 174.600 -0.233 0.000 1.150 91 S CA -0.791 57.161 58.200 -0.413 0.000 0.849 91 S CB 2.322 65.328 63.200 -0.323 0.000 1.113 91 S HN 0.351 nan 8.310 nan 0.000 0.458 92 P HA 0.207 nan 4.420 nan 0.000 0.227 92 P C 1.508 178.652 177.300 -0.261 0.000 1.161 92 P CA 1.107 64.044 63.100 -0.270 0.000 0.788 92 P CB -0.085 31.368 31.700 -0.412 0.000 0.822 93 A N 1.251 123.723 122.820 -0.580 0.000 1.900 93 A HA -0.331 3.989 4.320 0.000 0.000 0.225 93 A C 2.329 179.915 177.584 0.004 0.000 1.414 93 A CA 3.094 54.794 52.037 -0.561 0.000 0.702 93 A CB -1.737 16.938 19.000 -0.542 0.000 0.845 93 A HN 0.262 nan 8.150 nan 0.000 0.478 94 A N -1.112 121.718 122.820 0.018 0.000 2.119 94 A HA 0.384 4.704 4.320 0.000 0.000 0.216 94 A C 0.995 178.640 177.584 0.101 0.000 1.152 94 A CA 0.155 52.247 52.037 0.092 0.000 0.708 94 A CB -0.484 18.569 19.000 0.089 0.000 0.805 94 A HN 0.500 nan 8.150 nan 0.000 0.460 95 L N 0.423 121.697 121.223 0.085 0.000 2.499 95 L HA 0.012 4.352 4.340 0.000 0.000 0.273 95 L C 1.330 178.263 176.870 0.105 0.000 1.195 95 L CA -0.231 54.655 54.840 0.078 0.000 0.882 95 L CB 0.196 42.282 42.059 0.044 0.000 1.133 95 L HN 0.309 nan 8.230 nan 0.000 0.483 96 D N 1.953 122.414 120.400 0.101 0.000 2.106 96 D HA -0.185 4.455 4.640 0.000 0.000 0.191 96 D C 2.067 178.424 176.300 0.096 0.000 0.997 96 D CA 2.052 56.112 54.000 0.101 0.000 0.834 96 D CB 0.343 41.204 40.800 0.102 0.000 0.956 96 D HN 0.507 nan 8.370 nan 0.000 0.448 97 R N -0.699 119.855 120.500 0.089 0.000 2.072 97 R HA 0.112 4.452 4.340 0.000 0.000 0.214 97 R C 2.538 178.901 176.300 0.105 0.000 1.168 97 R CA 0.672 56.824 56.100 0.087 0.000 1.020 97 R CB -0.383 29.961 30.300 0.074 0.000 0.914 97 R HN 0.059 nan 8.270 nan 0.000 0.449 98 V N 1.146 121.118 119.914 0.097 0.000 2.324 98 V HA -0.231 3.889 4.120 0.000 0.000 0.250 98 V C 2.395 178.585 176.094 0.160 0.000 1.060 98 V CA 2.217 64.584 62.300 0.111 0.000 1.042 98 V CB -1.212 30.655 31.823 0.072 0.000 0.650 98 V HN 0.583 nan 8.190 nan 0.000 0.450 99 G N -0.373 108.533 108.800 0.176 0.000 2.446 99 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 99 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 99 G C 1.680 176.795 174.900 0.358 0.000 1.168 99 G CA 1.611 46.908 45.100 0.329 0.000 0.771 99 G HN 0.480 nan 8.290 nan 0.000 0.551 100 T N 1.372 116.038 114.554 0.187 0.000 2.708 100 T HA -0.059 4.291 4.350 0.000 0.000 0.266 100 T C 2.408 177.172 174.700 0.108 0.000 1.037 100 T CA 1.124 63.281 62.100 0.094 0.000 1.146 100 T CB -0.185 68.720 68.868 0.062 0.000 0.865 100 T HN 0.258 nan 8.240 nan 0.000 0.435 101 I N 1.517 122.179 120.570 0.154 0.000 2.127 101 I HA -0.208 3.962 4.170 0.000 0.000 0.241 101 I C 2.972 179.273 176.117 0.306 0.000 1.075 101 I CA 1.271 62.690 61.300 0.199 0.000 1.334 101 I CB -0.583 37.539 38.000 0.202 0.000 1.040 101 I HN 0.188 nan 8.210 nan 0.000 0.405 102 A N 0.398 123.422 122.820 0.339 0.000 1.978 102 A HA -0.231 4.089 4.320 0.000 0.000 0.220 102 A C 2.274 180.137 177.584 0.465 0.000 1.170 102 A CA 1.482 53.783 52.037 0.440 0.000 0.636 102 A CB -0.455 18.746 19.000 0.336 0.000 0.810 102 A HN 0.230 nan 8.150 nan 0.000 0.448 103 K N -0.224 120.339 120.400 0.271 0.000 2.160 103 K HA -0.146 4.174 4.320 0.000 0.000 0.206 103 K C 1.850 178.402 176.600 -0.079 0.000 1.047 103 K CA 1.332 57.555 56.287 -0.107 0.000 0.930 103 K CB -0.506 31.743 32.500 -0.417 0.000 0.720 103 K HN 0.501 nan 8.250 nan 0.000 0.450 104 A N -0.369 122.404 122.820 -0.079 0.000 2.238 104 A HA 0.031 4.351 4.320 0.000 0.000 0.208 104 A C -0.004 177.274 177.584 -0.509 0.000 1.177 104 A CA 0.257 52.105 52.037 -0.315 0.000 0.804 104 A CB -0.061 18.674 19.000 -0.443 0.000 0.823 104 A HN 0.122 nan 8.150 nan 0.000 0.482 105 Y N -3.133 117.221 120.300 0.089 0.000 2.562 105 Y HA 0.560 5.110 4.550 0.000 0.000 0.343 105 Y C 1.144 177.140 175.900 0.160 0.000 1.025 105 Y CA -0.351 57.822 58.100 0.121 0.000 1.082 105 Y CB 1.821 40.385 38.460 0.173 0.000 1.264 105 Y HN -0.029 nan 8.280 nan 0.000 0.478 106 A N 1.188 124.188 122.820 0.300 0.000 1.997 106 A HA 0.348 4.668 4.320 0.000 0.000 0.212 106 A C 0.076 177.832 177.584 0.287 0.000 1.178 106 A CA 0.668 52.847 52.037 0.237 0.000 0.698 106 A CB -0.003 19.083 19.000 0.143 0.000 0.842 106 A HN 0.580 nan 8.150 nan 0.000 0.458 107 L N -0.939 120.461 121.223 0.296 0.000 2.301 107 L HA 0.658 4.998 4.340 0.000 0.000 0.264 107 L C -0.555 176.670 176.870 0.592 0.000 1.016 107 L CA -1.145 53.922 54.840 0.379 0.000 0.821 107 L CB 1.768 43.898 42.059 0.118 0.000 1.346 107 L HN 0.627 nan 8.230 nan 0.000 0.429 108 W N 1.016 122.592 121.300 0.461 0.000 3.074 108 W HA 0.723 5.383 4.660 0.000 0.000 0.332 108 W C -2.019 174.754 176.519 0.424 0.000 1.253 108 W CA -1.033 56.575 57.345 0.440 0.000 1.180 108 W CB 1.839 31.444 29.460 0.241 0.000 1.445 108 W HN 0.608 nan 8.180 nan 0.000 0.573 109 R N 2.571 123.081 120.500 0.016 0.000 2.548 109 R HA 0.460 4.800 4.340 0.000 0.000 0.280 109 R C -2.949 173.158 176.300 -0.322 0.000 1.061 109 R CA -1.495 54.329 56.100 -0.460 0.000 0.915 109 R CB 2.915 32.784 30.300 -0.718 0.000 1.210 109 R HN 0.055 nan 8.270 nan 0.000 0.442 110 P HA 0.196 nan 4.420 nan 0.000 0.282 110 P C -0.449 176.845 177.300 -0.011 0.000 1.262 110 P CA -0.433 62.568 63.100 -0.165 0.000 0.773 110 P CB 1.212 32.650 31.700 -0.438 0.000 0.879 111 K N 1.223 121.680 120.400 0.094 0.000 2.313 111 K HA 0.087 4.407 4.320 0.000 0.000 0.197 111 K C 0.073 176.792 176.600 0.198 0.000 1.061 111 K CA 0.750 57.089 56.287 0.086 0.000 0.980 111 K CB 0.222 32.755 32.500 0.056 0.000 0.888 111 K HN 0.557 nan 8.250 nan 0.000 0.502 112 H N -1.359 117.786 119.070 0.125 0.000 3.042 112 H HA 0.219 4.775 4.556 0.000 0.000 0.345 112 H C -2.097 173.362 175.328 0.219 0.000 1.052 112 H CA -0.730 55.390 56.048 0.120 0.000 1.311 112 H CB 0.949 30.745 29.762 0.058 0.000 1.810 112 H HN 0.027 nan 8.280 nan 0.000 0.505 113 W N 6.940 127.980 121.300 -0.434 0.000 2.534 113 W HA 0.292 4.952 4.660 -0.000 0.000 0.292 113 W C -1.573 174.726 176.519 -0.367 0.000 1.027 113 W CA -0.385 56.787 57.345 -0.289 0.000 1.304 113 W CB 1.322 30.687 29.460 -0.158 0.000 1.187 113 W HN 0.758 nan 8.180 nan 0.000 0.356 114 E N 4.557 124.508 120.200 -0.415 0.000 2.234 114 E HA 0.470 4.820 4.350 0.000 0.000 0.266 114 E C -1.468 174.981 176.600 -0.251 0.000 0.877 114 E CA -0.672 55.576 56.400 -0.254 0.000 0.758 114 E CB 1.896 31.441 29.700 -0.258 0.000 1.170 114 E HN 0.256 nan 8.360 nan 0.000 0.415 115 I N 3.834 124.258 120.570 -0.244 0.000 2.359 115 I HA 0.239 4.409 4.170 0.000 0.000 0.294 115 I C -0.620 175.452 176.117 -0.074 0.000 0.987 115 I CA -0.630 60.499 61.300 -0.285 0.000 1.225 115 I CB 1.770 39.385 38.000 -0.642 0.000 1.366 115 I HN 0.312 nan 8.210 nan 0.000 0.466 116 V N 6.527 126.456 119.914 0.025 0.000 2.495 116 V HA 0.311 4.431 4.120 0.000 0.000 0.298 116 V C -0.863 175.361 176.094 0.216 0.000 1.031 116 V CA -0.921 61.445 62.300 0.110 0.000 0.871 116 V CB 1.418 33.301 31.823 0.100 0.000 0.988 116 V HN 0.523 nan 8.190 nan 0.000 0.432 117 Y N 5.788 126.131 120.300 0.071 0.000 2.320 117 Y HA 0.728 5.278 4.550 -0.000 0.000 0.334 117 Y C -0.801 175.185 175.900 0.144 0.000 1.055 117 Y CA -0.784 57.362 58.100 0.077 0.000 1.143 117 Y CB 1.126 39.553 38.460 -0.056 0.000 1.193 117 Y HN 0.527 nan 8.280 nan 0.000 0.477 118 L N 9.011 129.924 121.223 -0.515 0.000 2.385 118 L HA 0.506 4.846 4.340 0.000 0.000 0.273 118 L C -2.456 174.060 176.870 -0.590 0.000 0.990 118 L CA -2.253 52.380 54.840 -0.345 0.000 0.821 118 L CB 2.324 44.445 42.059 0.103 0.000 1.279 118 L HN 0.553 nan 8.230 nan 0.000 0.412 119 P HA 0.224 nan 4.420 nan 0.000 0.272 119 P C -0.528 176.747 177.300 -0.043 0.000 1.240 119 P CA -0.423 62.593 63.100 -0.141 0.000 0.791 119 P CB 0.497 32.242 31.700 0.075 0.000 0.978 120 R N -0.979 119.525 120.500 0.008 0.000 2.471 120 R HA 0.292 4.632 4.340 0.000 0.000 0.367 120 R C -0.461 175.864 176.300 0.042 0.000 0.799 120 R CA -0.304 55.797 56.100 0.003 0.000 1.055 120 R CB -1.101 29.140 30.300 -0.099 0.000 1.704 120 R HN 0.513 nan 8.270 nan 0.000 0.531 121 C N -0.881 118.477 119.300 0.097 0.000 2.822 121 C HA 0.820 5.280 4.460 0.000 0.000 0.341 121 C C 0.842 175.889 174.990 0.095 0.000 1.301 121 C CA -0.907 58.173 59.018 0.102 0.000 1.706 121 C CB 1.737 29.562 27.740 0.142 0.000 2.178 121 C HN 0.328 nan 8.230 nan 0.000 0.481 122 S N 0.093 115.820 115.700 0.044 0.000 2.576 122 S HA 0.303 4.773 4.470 0.000 0.000 0.276 122 S C 1.338 175.857 174.600 -0.135 0.000 1.339 122 S CA 0.480 58.657 58.200 -0.038 0.000 1.039 122 S CB 0.569 63.741 63.200 -0.047 0.000 0.902 122 S HN 1.367 nan 8.310 nan 0.000 0.516 123 T N 1.960 116.295 114.554 -0.364 0.000 3.228 123 T HA 0.028 4.378 4.350 0.000 0.000 0.261 123 T C 1.056 175.307 174.700 -0.748 0.000 1.171 123 T CA 0.748 62.260 62.100 -0.980 0.000 1.056 123 T CB -0.362 67.897 68.868 -1.015 0.000 0.938 123 T HN 0.757 nan 8.240 nan 0.000 0.539 124 Q N 0.642 120.251 119.800 -0.319 0.000 2.384 124 Q HA 0.123 4.463 4.340 0.000 0.000 0.207 124 Q C 0.134 176.103 176.000 -0.052 0.000 0.904 124 Q CA 0.050 55.753 55.803 -0.165 0.000 0.933 124 Q CB 0.399 29.077 28.738 -0.100 0.000 1.077 124 Q HN 0.439 nan 8.270 nan 0.000 0.522 125 T N 2.306 116.868 114.554 0.013 0.000 2.867 125 T HA 0.031 4.381 4.350 0.000 0.000 0.297 125 T C -0.169 174.591 174.700 0.101 0.000 0.989 125 T CA 0.222 62.376 62.100 0.090 0.000 1.159 125 T CB 0.537 69.509 68.868 0.173 0.000 0.928 125 T HN 0.054 nan 8.240 nan 0.000 0.538 126 D N 1.303 121.622 120.400 -0.134 0.000 2.387 126 D HA 0.609 5.249 4.640 0.000 0.000 0.255 126 D C 0.749 176.674 176.300 -0.625 0.000 1.081 126 D CA 0.175 53.957 54.000 -0.363 0.000 0.994 126 D CB 1.719 42.168 40.800 -0.584 0.000 1.127 126 D HN 0.831 nan 8.370 nan 0.000 0.513 127 G N -0.143 108.311 108.800 -0.577 0.000 2.603 127 G HA2 0.148 4.108 3.960 0.000 0.000 0.686 127 G HA3 0.148 4.108 3.960 0.000 0.000 0.686 127 G C -0.685 174.148 174.900 -0.112 0.000 1.286 127 G CA -0.225 44.660 45.100 -0.357 0.000 0.871 127 G HN 0.738 nan 8.290 nan 0.000 0.568 128 S N -1.165 114.526 115.700 -0.015 0.000 2.661 128 S HA 0.833 5.303 4.470 0.000 0.000 0.285 128 S C -0.446 174.126 174.600 -0.047 0.000 1.138 128 S CA -0.331 57.829 58.200 -0.067 0.000 0.855 128 S CB 2.444 65.597 63.200 -0.078 0.000 1.136 128 S HN 1.810 nan 8.310 nan 0.000 0.484 129 I N 0.200 120.619 120.570 -0.252 0.000 2.562 129 I HA 0.597 4.767 4.170 0.000 0.000 0.301 129 I C -1.299 174.607 176.117 -0.352 0.000 1.003 129 I CA -0.657 60.369 61.300 -0.456 0.000 1.127 129 I CB 1.719 39.044 38.000 -1.125 0.000 1.304 129 I HN 0.849 nan 8.210 nan 0.000 0.446 130 E N 7.772 127.805 120.200 -0.279 0.000 2.256 130 E HA 0.538 4.888 4.350 0.000 0.000 0.268 130 E C -1.469 175.000 176.600 -0.217 0.000 0.877 130 E CA -0.750 55.560 56.400 -0.150 0.000 0.757 130 E CB 2.517 32.295 29.700 0.130 0.000 1.183 130 E HN 0.520 nan 8.360 nan 0.000 0.418 131 M N 1.209 120.655 119.600 -0.257 0.000 2.550 131 M HA 0.800 5.280 4.480 0.000 0.000 0.292 131 M C -0.140 176.090 176.300 -0.116 0.000 1.221 131 M CA -0.831 54.286 55.300 -0.304 0.000 0.873 131 M CB 2.716 35.200 32.600 -0.193 0.000 1.727 131 M HN 0.703 nan 8.290 nan 0.000 0.459 132 G N 0.821 109.489 108.800 -0.221 0.000 2.441 132 G HA2 0.690 4.650 3.960 0.000 0.000 0.294 132 G HA3 0.690 4.650 3.960 0.000 0.000 0.294 132 G C -2.393 172.455 174.900 -0.086 0.000 1.393 132 G CA -0.683 44.447 45.100 0.050 0.000 0.796 132 G HN 0.493 nan 8.290 nan 0.000 0.494 133 F N -0.571 119.507 119.950 0.215 0.000 2.538 133 F HA 0.738 5.265 4.527 0.000 0.000 0.325 133 F C 0.225 176.086 175.800 0.101 0.000 1.066 133 F CA -0.805 57.317 58.000 0.203 0.000 0.946 133 F CB 2.375 41.500 39.000 0.208 0.000 1.199 133 F HN 0.146 nan 8.300 nan 0.000 0.473 134 L N 3.842 125.230 121.223 0.275 0.000 2.319 134 L HA 0.386 4.726 4.340 0.000 0.000 0.281 134 L C 0.275 177.236 176.870 0.152 0.000 1.005 134 L CA -0.390 54.532 54.840 0.138 0.000 0.828 134 L CB 1.651 43.729 42.059 0.033 0.000 1.227 134 L HN 0.710 nan 8.230 nan 0.000 0.415 135 L N 0.850 122.149 121.223 0.125 0.000 2.558 135 L HA 0.156 4.496 4.340 0.000 0.000 0.225 135 L C 0.153 177.089 176.870 0.110 0.000 1.128 135 L CA 0.486 55.397 54.840 0.118 0.000 0.868 135 L CB -0.101 42.006 42.059 0.079 0.000 1.006 135 L HN 0.572 nan 8.230 nan 0.000 0.454 136 D N -1.507 118.946 120.400 0.088 0.000 2.481 136 D HA 0.063 4.703 4.640 0.000 0.000 0.246 136 D C 0.408 176.759 176.300 0.085 0.000 1.109 136 D CA -0.648 53.411 54.000 0.099 0.000 0.845 136 D CB 1.193 42.039 40.800 0.077 0.000 1.160 136 D HN -0.035 nan 8.370 nan 0.000 0.534 137 Y N 3.115 123.414 120.300 -0.002 0.000 2.384 137 Y HA -0.093 4.457 4.550 -0.000 0.000 0.289 137 Y C 2.004 177.871 175.900 -0.055 0.000 1.152 137 Y CA 1.836 59.913 58.100 -0.039 0.000 1.258 137 Y CB 0.239 38.654 38.460 -0.076 0.000 0.979 137 Y HN 0.584 nan 8.280 nan 0.000 0.549 138 A N -0.924 121.921 122.820 0.041 0.000 2.072 138 A HA -0.007 4.313 4.320 0.000 0.000 0.216 138 A C 0.693 178.240 177.584 -0.062 0.000 1.156 138 A CA 0.358 52.365 52.037 -0.051 0.000 0.701 138 A CB -0.341 18.609 19.000 -0.083 0.000 0.816 138 A HN 0.197 nan 8.150 nan 0.000 0.458 139 D N 1.293 121.665 120.400 -0.046 0.000 2.399 139 D HA 0.268 4.908 4.640 0.000 0.000 0.241 139 D C 0.671 176.918 176.300 -0.088 0.000 1.133 139 D CA 0.609 54.580 54.000 -0.048 0.000 0.890 139 D CB 0.998 41.782 40.800 -0.027 0.000 1.201 139 D HN 0.386 nan 8.370 nan 0.000 0.432 140 S N -0.218 115.438 115.700 -0.073 0.000 2.632 140 S HA 0.375 4.845 4.470 0.000 0.000 0.271 140 S C 0.072 174.620 174.600 -0.087 0.000 1.260 140 S CA -0.994 57.155 58.200 -0.085 0.000 1.010 140 S CB 1.093 64.254 63.200 -0.065 0.000 0.965 140 S HN 0.180 nan 8.310 nan 0.000 0.534 141 V N 3.243 123.099 119.914 -0.096 0.000 2.508 141 V HA 0.268 4.388 4.120 0.000 0.000 0.281 141 V C -1.985 174.065 176.094 -0.074 0.000 1.041 141 V CA -1.438 60.807 62.300 -0.092 0.000 1.016 141 V CB -0.022 31.741 31.823 -0.102 0.000 0.984 141 V HN 0.789 nan 8.190 nan 0.000 0.478 142 P HA 0.088 nan 4.420 nan 0.000 0.265 142 P C 0.718 177.984 177.300 -0.058 0.000 1.187 142 P CA 0.241 63.301 63.100 -0.066 0.000 0.766 142 P CB 0.435 32.091 31.700 -0.073 0.000 0.820 143 T N -2.125 112.398 114.554 -0.052 0.000 3.040 143 T HA 0.208 4.558 4.350 0.000 0.000 0.266 143 T C 0.257 174.935 174.700 -0.036 0.000 1.005 143 T CA -0.267 61.807 62.100 -0.043 0.000 0.906 143 T CB -0.537 68.306 68.868 -0.041 0.000 1.082 143 T HN 0.552 nan 8.240 nan 0.000 0.531 144 N N -0.955 117.719 118.700 -0.043 0.000 2.610 144 N HA 0.383 5.123 4.740 0.000 0.000 0.264 144 N C 0.448 175.927 175.510 -0.051 0.000 1.348 144 N CA -0.634 52.395 53.050 -0.037 0.000 0.819 144 N CB 0.790 39.255 38.487 -0.037 0.000 1.521 144 N HN -0.228 nan 8.380 nan 0.000 0.497 145 T N -0.500 114.031 114.554 -0.038 0.000 2.684 145 T HA -0.182 4.168 4.350 0.000 0.000 0.267 145 T C 1.513 176.135 174.700 -0.129 0.000 1.036 145 T CA 1.638 63.705 62.100 -0.055 0.000 1.148 145 T CB -0.369 68.492 68.868 -0.011 0.000 0.863 145 T HN 0.567 nan 8.240 nan 0.000 0.436 146 R N 0.748 121.188 120.500 -0.099 0.000 2.119 146 R HA -0.175 4.165 4.340 0.000 0.000 0.246 146 R C 2.476 178.682 176.300 -0.157 0.000 1.146 146 R CA 2.165 58.194 56.100 -0.117 0.000 0.962 146 R CB -0.557 29.698 30.300 -0.075 0.000 0.863 146 R HN 0.589 nan 8.270 nan 0.000 0.442 147 T N -2.230 112.243 114.554 -0.136 0.000 3.054 147 T HA 0.018 4.368 4.350 0.000 0.000 0.259 147 T C 1.916 176.505 174.700 -0.185 0.000 1.092 147 T CA 0.197 62.215 62.100 -0.137 0.000 1.121 147 T CB 0.095 68.908 68.868 -0.091 0.000 0.912 147 T HN 0.017 nan 8.240 nan 0.000 0.489 148 M N 2.013 121.483 119.600 -0.217 0.000 2.175 148 M HA 0.268 4.748 4.480 0.000 0.000 0.264 148 M C 2.630 178.570 176.300 -0.600 0.000 1.063 148 M CA 1.299 56.454 55.300 -0.242 0.000 1.119 148 M CB -1.432 31.092 32.600 -0.126 0.000 1.377 148 M HN 0.490 nan 8.290 nan 0.000 0.415 149 A N -1.100 121.163 122.820 -0.927 0.000 2.131 149 A HA -0.096 4.224 4.320 0.000 0.000 0.220 149 A C 2.174 179.340 177.584 -0.697 0.000 1.158 149 A CA 1.843 52.978 52.037 -1.504 0.000 0.665 149 A CB -0.614 17.893 19.000 -0.823 0.000 0.795 149 A HN 0.521 nan 8.150 nan 0.000 0.460 150 S N 0.096 115.577 115.700 -0.364 0.000 2.575 150 S HA 0.094 4.564 4.470 0.000 0.000 0.215 150 S C 1.020 175.584 174.600 -0.061 0.000 0.966 150 S CA 0.299 58.405 58.200 -0.157 0.000 0.911 150 S CB -0.228 62.904 63.200 -0.113 0.000 0.780 150 S HN 0.775 nan 8.310 nan 0.000 0.514 151 S N 1.363 117.037 115.700 -0.044 0.000 2.608 151 S HA 0.240 4.710 4.470 0.000 0.000 0.261 151 S C 0.245 174.944 174.600 0.165 0.000 1.314 151 S CA -0.441 57.803 58.200 0.073 0.000 0.992 151 S CB 0.088 63.348 63.200 0.100 0.000 0.935 151 S HN 0.132 nan 8.310 nan 0.000 0.564 152 T N 2.292 116.970 114.554 0.206 0.000 2.870 152 T HA 0.321 4.671 4.350 0.000 0.000 0.300 152 T C 0.555 175.461 174.700 0.343 0.000 0.989 152 T CA 0.300 62.538 62.100 0.229 0.000 1.139 152 T CB 0.313 69.299 68.868 0.197 0.000 0.920 152 T HN 0.847 nan 8.240 nan 0.000 0.537 153 S N 1.098 116.954 115.700 0.261 0.000 3.587 153 S HA -0.182 4.288 4.470 0.000 0.000 0.337 153 S C 0.130 174.892 174.600 0.270 0.000 1.119 153 S CA 0.073 58.432 58.200 0.265 0.000 0.976 153 S CB -1.814 61.589 63.200 0.337 0.000 0.922 153 S HN 0.707 nan 8.310 nan 0.000 0.503 154 F N 2.023 122.044 119.950 0.118 0.000 2.602 154 F HA 0.457 4.984 4.527 -0.000 0.000 0.367 154 F C 0.684 176.510 175.800 0.042 0.000 1.126 154 F CA 1.206 59.243 58.000 0.062 0.000 1.321 154 F CB 0.724 39.739 39.000 0.025 0.000 1.094 154 F HN 0.129 nan 8.300 nan 0.000 0.594 155 T N 4.196 118.082 114.554 -1.114 0.000 2.853 155 T HA 0.536 4.886 4.350 0.000 0.000 0.311 155 T C -1.099 172.960 174.700 -1.068 0.000 1.307 155 T CA -0.253 61.311 62.100 -0.892 0.000 1.019 155 T CB 1.499 70.157 68.868 -0.350 0.000 1.264 155 T HN 0.992 nan 8.240 nan 0.000 0.497 156 T N 0.847 114.998 114.554 -0.670 0.000 2.821 156 T HA 0.762 5.112 4.350 0.000 0.000 0.306 156 T C -1.696 172.836 174.700 -0.281 0.000 1.313 156 T CA -0.108 61.729 62.100 -0.438 0.000 1.012 156 T CB 1.618 70.328 68.868 -0.263 0.000 1.298 156 T HN 0.924 nan 8.240 nan 0.000 0.502 157 S N 1.327 116.871 115.700 -0.260 0.000 2.633 157 S HA 0.424 4.894 4.470 0.000 0.000 0.271 157 S C -1.531 172.904 174.600 -0.274 0.000 1.112 157 S CA -0.632 57.425 58.200 -0.239 0.000 0.828 157 S CB 0.731 63.799 63.200 -0.220 0.000 1.086 157 S HN 1.191 nan 8.310 nan 0.000 0.461 158 N N 1.455 119.960 118.700 -0.324 0.000 2.340 158 N HA 0.067 4.806 4.740 0.000 0.000 0.236 158 N C 1.106 176.394 175.510 -0.371 0.000 1.296 158 N CA -0.027 52.787 53.050 -0.393 0.000 0.896 158 N CB -0.107 37.997 38.487 -0.639 0.000 1.127 158 N HN 0.309 nan 8.380 nan 0.000 0.442 159 V N -0.095 119.677 119.914 -0.237 0.000 2.809 159 V HA -0.083 4.037 4.120 0.000 0.000 0.256 159 V C 1.227 177.439 176.094 0.197 0.000 1.080 159 V CA 1.179 63.490 62.300 0.020 0.000 1.102 159 V CB -0.820 31.098 31.823 0.158 0.000 0.705 159 V HN 0.876 nan 8.190 nan 0.000 0.475 160 W N -0.358 121.024 121.300 0.137 0.000 3.220 160 W HA 0.503 5.163 4.660 -0.000 0.000 0.328 160 W C 0.491 177.071 176.519 0.102 0.000 1.205 160 W CA 0.286 57.700 57.345 0.115 0.000 1.773 160 W CB -0.565 28.928 29.460 0.056 0.000 1.086 160 W HN 0.190 nan 8.180 nan 0.000 0.622 161 G N 0.240 108.925 108.800 -0.191 0.000 2.552 161 G HA2 0.469 4.429 3.960 0.000 0.000 0.318 161 G HA3 0.469 4.429 3.960 0.000 0.000 0.318 161 G C 0.591 175.503 174.900 0.020 0.000 1.240 161 G CA -0.041 44.990 45.100 -0.114 0.000 1.002 161 G HN 0.473 nan 8.290 nan 0.000 0.493 162 G N -2.218 106.593 108.800 0.018 0.000 2.164 162 G HA2 0.046 4.006 3.960 0.000 0.000 0.154 162 G HA3 0.046 4.006 3.960 0.000 0.000 0.154 162 G C 1.226 176.142 174.900 0.026 0.000 1.014 162 G CA 0.654 45.777 45.100 0.039 0.000 0.683 162 G HN 1.565 nan 8.290 nan 0.000 0.500 163 G N 0.749 109.572 108.800 0.038 0.000 2.450 163 G HA2 -0.098 3.862 3.960 0.000 0.000 0.220 163 G HA3 -0.098 3.862 3.960 0.000 0.000 0.220 163 G C 1.134 176.039 174.900 0.009 0.000 1.130 163 G CA 1.573 46.691 45.100 0.029 0.000 0.760 163 G HN 0.446 nan 8.290 nan 0.000 0.557 164 D N 0.647 121.053 120.400 0.010 0.000 2.384 164 D HA -0.043 4.597 4.640 0.000 0.000 0.222 164 D C 2.389 178.677 176.300 -0.021 0.000 0.976 164 D CA 0.952 54.950 54.000 -0.003 0.000 0.915 164 D CB -0.294 40.506 40.800 -0.000 0.000 0.896 164 D HN 0.386 nan 8.370 nan 0.000 0.523 165 G N 0.432 109.219 108.800 -0.020 0.000 2.777 165 G HA2 -0.130 3.830 3.960 0.000 0.000 0.211 165 G HA3 -0.130 3.830 3.960 0.000 0.000 0.211 165 G C 1.680 176.533 174.900 -0.078 0.000 1.149 165 G CA 0.663 45.742 45.100 -0.036 0.000 0.785 165 G HN 0.340 nan 8.290 nan 0.000 0.536 166 S N 1.723 117.374 115.700 -0.081 0.000 2.383 166 S HA -0.207 4.263 4.470 0.000 0.000 0.229 166 S C 2.482 176.972 174.600 -0.183 0.000 1.030 166 S CA 1.927 60.051 58.200 -0.127 0.000 1.002 166 S CB -0.684 62.467 63.200 -0.081 0.000 0.829 166 S HN 0.501 nan 8.310 nan 0.000 0.467 167 S N 2.401 117.995 115.700 -0.177 0.000 2.447 167 S HA 0.122 4.592 4.470 0.000 0.000 0.233 167 S C 1.744 176.031 174.600 -0.521 0.000 1.006 167 S CA 0.819 58.805 58.200 -0.357 0.000 0.957 167 S CB -0.953 62.146 63.200 -0.168 0.000 0.773 167 S HN 0.557 nan 8.310 nan 0.000 0.507 168 L N 0.619 121.672 121.223 -0.284 0.000 2.549 168 L HA 0.078 4.418 4.340 0.000 0.000 0.230 168 L C 1.959 178.688 176.870 -0.235 0.000 1.162 168 L CA 0.619 55.329 54.840 -0.217 0.000 0.834 168 L CB -0.630 41.364 42.059 -0.108 0.000 0.947 168 L HN 0.358 nan 8.230 nan 0.000 0.452 169 L N -0.458 120.579 121.223 -0.310 0.000 2.418 169 L HA -0.084 4.256 4.340 0.000 0.000 0.218 169 L C 2.095 178.874 176.870 -0.153 0.000 1.125 169 L CA 0.575 55.276 54.840 -0.232 0.000 0.835 169 L CB -0.365 41.522 42.059 -0.288 0.000 0.953 169 L HN 0.537 nan 8.230 nan 0.000 0.454 170 H N -4.423 114.597 119.070 -0.083 0.000 3.535 170 H HA 0.225 4.781 4.556 -0.000 0.000 0.260 170 H C 0.792 176.093 175.328 -0.044 0.000 1.173 170 H CA -0.094 55.917 56.048 -0.063 0.000 1.168 170 H CB 0.438 30.160 29.762 -0.067 0.000 1.568 170 H HN -0.040 nan 8.280 nan 0.000 0.602 171 T N -0.003 114.412 114.554 -0.232 0.000 2.888 171 T HA 0.332 4.682 4.350 0.000 0.000 0.283 171 T C 0.581 175.237 174.700 -0.074 0.000 1.013 171 T CA -0.010 62.032 62.100 -0.096 0.000 0.938 171 T CB 1.680 70.455 68.868 -0.156 0.000 1.298 171 T HN 0.216 nan 8.240 nan 0.000 0.580 172 S N -0.392 115.272 115.700 -0.060 0.000 2.993 172 S HA 0.377 4.847 4.470 0.000 0.000 0.257 172 S C 0.431 174.985 174.600 -0.078 0.000 0.997 172 S CA -0.471 57.686 58.200 -0.071 0.000 1.191 172 S CB -0.224 62.940 63.200 -0.060 0.000 1.143 172 S HN 0.592 nan 8.310 nan 0.000 0.655 173 M N 1.420 120.982 119.600 -0.063 0.000 1.782 173 M HA 0.276 4.756 4.480 0.000 0.000 0.199 173 M C 0.219 176.493 176.300 -0.044 0.000 1.314 173 M CA 0.423 55.693 55.300 -0.050 0.000 0.877 173 M CB 0.272 32.847 32.600 -0.042 0.000 1.222 173 M HN -0.048 nan 8.290 nan 0.000 0.419 174 K N 0.188 120.571 120.400 -0.028 0.000 2.156 174 K HA 0.256 4.576 4.320 0.000 0.000 0.250 174 K C -0.538 176.058 176.600 -0.007 0.000 0.955 174 K CA -0.483 55.797 56.287 -0.010 0.000 0.855 174 K CB 1.711 34.209 32.500 -0.004 0.000 1.101 174 K HN 0.617 nan 8.250 nan 0.000 0.434 175 S N 3.952 119.656 115.700 0.007 0.000 2.629 175 S HA 0.045 4.515 4.470 0.000 0.000 0.302 175 S C -0.091 174.507 174.600 -0.003 0.000 1.244 175 S CA 0.020 58.221 58.200 0.003 0.000 1.098 175 S CB -0.431 62.777 63.200 0.014 0.000 0.858 175 S HN 0.570 nan 8.310 nan 0.000 0.502 176 M N 3.684 123.279 119.600 -0.008 0.000 2.622 176 M HA 0.761 5.241 4.480 0.000 0.000 0.276 176 M C 0.330 176.626 176.300 -0.008 0.000 1.265 176 M CA -0.277 55.019 55.300 -0.007 0.000 0.850 176 M CB 1.240 33.836 32.600 -0.007 0.000 1.720 176 M HN 1.013 nan 8.290 nan 0.000 0.465 177 G N 2.597 111.394 108.800 -0.006 0.000 2.498 177 G HA2 -0.293 3.667 3.960 0.000 0.000 0.245 177 G HA3 -0.293 3.667 3.960 0.000 0.000 0.245 177 G C -0.199 174.695 174.900 -0.009 0.000 1.204 177 G CA 0.472 45.570 45.100 -0.004 0.000 0.933 177 G HN 1.485 nan 8.290 nan 0.000 0.574 178 N N 1.334 120.029 118.700 -0.008 0.000 2.370 178 N HA 0.516 5.256 4.740 0.000 0.000 0.198 178 N C 0.921 176.420 175.510 -0.018 0.000 1.156 178 N CA 1.347 54.385 53.050 -0.020 0.000 0.839 178 N CB -0.182 38.293 38.487 -0.020 0.000 0.989 178 N HN 1.545 nan 8.380 nan 0.000 0.468 179 A N 0.255 123.069 122.820 -0.009 0.000 2.565 179 A HA 0.286 4.606 4.320 0.000 0.000 0.237 179 A C -0.097 177.486 177.584 -0.002 0.000 1.053 179 A CA -0.198 51.839 52.037 -0.000 0.000 0.755 179 A CB 0.196 19.193 19.000 -0.005 0.000 0.980 179 A HN 0.147 nan 8.150 nan 0.000 0.506 180 V N 4.113 124.042 119.914 0.026 0.000 2.294 180 V HA 0.549 4.669 4.120 0.000 0.000 0.272 180 V C 0.451 176.567 176.094 0.036 0.000 1.027 180 V CA 0.338 62.647 62.300 0.014 0.000 0.823 180 V CB 0.531 32.388 31.823 0.057 0.000 1.030 180 V HN 1.175 nan 8.190 nan 0.000 0.457 181 T N 0.791 115.348 114.554 0.005 0.000 2.883 181 T HA 0.734 5.084 4.350 0.000 0.000 0.296 181 T C -0.621 174.098 174.700 0.032 0.000 1.117 181 T CA -0.832 61.283 62.100 0.025 0.000 1.006 181 T CB 2.153 71.037 68.868 0.027 0.000 1.191 181 T HN 0.464 nan 8.240 nan 0.000 0.508 182 S N 0.195 115.939 115.700 0.073 0.000 2.776 182 S HA 0.678 5.148 4.470 0.000 0.000 0.284 182 S C -0.845 173.910 174.600 0.259 0.000 1.160 182 S CA -0.496 57.815 58.200 0.184 0.000 1.051 182 S CB 0.315 63.679 63.200 0.274 0.000 1.037 182 S HN 1.280 nan 8.310 nan 0.000 0.485 183 A N 4.366 127.306 122.820 0.199 0.000 2.271 183 A HA 0.691 5.011 4.320 0.000 0.000 0.317 183 A C -0.433 177.105 177.584 -0.076 0.000 1.245 183 A CA -0.658 51.413 52.037 0.057 0.000 0.857 183 A CB 0.657 19.657 19.000 -0.001 0.000 1.175 183 A HN 0.953 nan 8.150 nan 0.000 0.512 184 L N 4.573 125.561 121.223 -0.391 0.000 2.462 184 L HA 0.376 4.716 4.340 0.000 0.000 0.272 184 L C -2.252 174.452 176.870 -0.278 0.000 1.166 184 L CA -1.269 53.120 54.840 -0.751 0.000 0.880 184 L CB 0.238 41.723 42.059 -0.956 0.000 1.142 184 L HN 0.367 nan 8.230 nan 0.000 0.473 185 P HA 0.114 nan 4.420 nan 0.000 0.267 185 P C 0.079 177.285 177.300 -0.156 0.000 1.328 185 P CA 0.030 63.049 63.100 -0.135 0.000 0.990 185 P CB 0.134 31.753 31.700 -0.135 0.000 1.168 186 C N 1.454 120.722 119.300 -0.053 0.000 2.522 186 C HA -0.062 4.398 4.460 0.000 0.000 0.271 186 C C 1.931 176.843 174.990 -0.130 0.000 1.425 186 C CA 0.465 59.499 59.018 0.027 0.000 1.751 186 C CB -1.382 26.446 27.740 0.146 0.000 1.775 186 C HN 0.586 nan 8.230 nan 0.000 0.557 187 D N 1.604 121.902 120.400 -0.170 0.000 2.351 187 D HA -0.215 4.425 4.640 0.000 0.000 0.216 187 D C 1.750 177.870 176.300 -0.300 0.000 0.968 187 D CA 0.934 54.825 54.000 -0.182 0.000 0.899 187 D CB -0.697 40.022 40.800 -0.135 0.000 0.907 187 D HN 0.670 nan 8.370 nan 0.000 0.514 188 E N -0.195 119.684 120.200 -0.534 0.000 2.150 188 E HA -0.142 4.208 4.350 0.000 0.000 0.193 188 E C 0.641 176.809 176.600 -0.721 0.000 0.985 188 E CA 0.635 56.604 56.400 -0.719 0.000 0.814 188 E CB -0.154 28.912 29.700 -1.057 0.000 0.752 188 E HN 0.436 nan 8.360 nan 0.000 0.466 189 F N 0.410 120.266 119.950 -0.158 0.000 2.664 189 F HA 0.179 4.706 4.527 0.000 0.000 0.303 189 F C 2.095 177.706 175.800 -0.316 0.000 1.092 189 F CA 0.072 57.943 58.000 -0.214 0.000 1.305 189 F CB 0.372 39.282 39.000 -0.150 0.000 1.054 189 F HN -0.022 nan 8.300 nan 0.000 0.565 190 S N -0.223 115.373 115.700 -0.173 0.000 2.465 190 S HA -0.174 4.296 4.470 0.000 0.000 0.241 190 S C 1.294 175.724 174.600 -0.283 0.000 1.000 190 S CA 1.285 59.349 58.200 -0.226 0.000 0.964 190 S CB -0.357 62.741 63.200 -0.170 0.000 0.763 190 S HN 0.408 nan 8.310 nan 0.000 0.512 191 N N 1.239 119.784 118.700 -0.259 0.000 2.187 191 N HA 0.225 4.965 4.740 0.000 0.000 0.212 191 N C -0.208 175.116 175.510 -0.309 0.000 1.152 191 N CA 0.116 53.019 53.050 -0.245 0.000 0.872 191 N CB 0.837 39.234 38.487 -0.151 0.000 1.025 191 N HN 0.792 nan 8.380 nan 0.000 0.514 192 K N -1.013 119.120 120.400 -0.445 0.000 2.433 192 K HA 0.532 4.852 4.320 0.000 0.000 0.252 192 K C -1.620 174.522 176.600 -0.763 0.000 1.015 192 K CA -0.792 55.199 56.287 -0.495 0.000 0.860 192 K CB 1.288 33.522 32.500 -0.443 0.000 1.359 192 K HN -0.172 nan 8.250 nan 0.000 0.452 193 W N 0.911 121.983 121.300 -0.379 0.000 2.739 193 W HA 0.501 5.161 4.660 0.000 0.000 0.331 193 W C -1.190 175.089 176.519 -0.400 0.000 1.049 193 W CA -0.588 56.575 57.345 -0.304 0.000 1.234 193 W CB 1.391 30.789 29.460 -0.104 0.000 1.404 193 W HN 0.320 nan 8.180 nan 0.000 0.477 194 F N 3.094 123.064 119.950 0.033 0.000 2.425 194 F HA 0.425 4.952 4.527 -0.000 0.000 0.331 194 F C 0.606 176.594 175.800 0.313 0.000 1.085 194 F CA -1.094 56.938 58.000 0.053 0.000 1.028 194 F CB 1.054 39.925 39.000 -0.214 0.000 1.177 194 F HN -0.106 nan 8.300 nan 0.000 0.487 195 K N 3.740 124.424 120.400 0.473 0.000 2.276 195 K HA 0.316 4.636 4.320 0.000 0.000 0.285 195 K C -0.570 176.259 176.600 0.382 0.000 1.062 195 K CA -0.293 56.214 56.287 0.366 0.000 0.918 195 K CB 0.899 33.527 32.500 0.214 0.000 1.055 195 K HN 0.600 nan 8.250 nan 0.000 0.477 196 L N 1.958 123.393 121.223 0.354 0.000 2.534 196 L HA -0.008 4.332 4.340 0.000 0.000 0.271 196 L C 0.843 177.713 176.870 -0.001 0.000 1.178 196 L CA 0.347 55.246 54.840 0.098 0.000 0.907 196 L CB 0.309 42.470 42.059 0.169 0.000 1.164 196 L HN 0.560 nan 8.230 nan 0.000 0.482 197 S N 2.287 117.827 115.700 -0.268 0.000 2.503 197 S HA 0.465 4.935 4.470 0.000 0.000 0.301 197 S C -0.312 173.947 174.600 -0.568 0.000 1.087 197 S CA -0.590 57.468 58.200 -0.237 0.000 1.042 197 S CB 0.822 63.895 63.200 -0.212 0.000 1.043 197 S HN 0.535 nan 8.310 nan 0.000 0.489 198 W N 2.375 123.656 121.300 -0.031 0.000 2.714 198 W HA 0.310 4.970 4.660 0.000 0.000 0.353 198 W C 0.797 177.314 176.519 -0.003 0.000 0.999 198 W CA -0.376 56.959 57.345 -0.016 0.000 1.629 198 W CB -0.138 29.311 29.460 -0.019 0.000 1.106 198 W HN 0.680 nan 8.180 nan 0.000 0.545 199 S N -0.528 115.243 115.700 0.118 0.000 2.651 199 S HA 0.647 5.117 4.470 0.000 0.000 0.291 199 S C 0.150 174.792 174.600 0.069 0.000 1.141 199 S CA -0.479 57.773 58.200 0.088 0.000 1.027 199 S CB 1.768 65.003 63.200 0.058 0.000 1.043 199 S HN -0.106 nan 8.310 nan 0.000 0.530 200 T N 3.553 118.149 114.554 0.070 0.000 2.869 200 T HA 0.413 4.763 4.350 0.000 0.000 0.295 200 T C -2.401 172.350 174.700 0.085 0.000 0.987 200 T CA -0.664 61.480 62.100 0.072 0.000 1.109 200 T CB 0.282 69.185 68.868 0.058 0.000 0.932 200 T HN 0.518 nan 8.240 nan 0.000 0.518 201 P HA 0.127 nan 4.420 nan 0.000 0.262 201 P C 0.112 177.460 177.300 0.079 0.000 1.182 201 P CA -0.061 63.102 63.100 0.105 0.000 0.761 201 P CB 0.416 32.142 31.700 0.042 0.000 0.795 202 E N 2.031 122.276 120.200 0.075 0.000 2.442 202 E HA -0.087 4.263 4.350 0.000 0.000 0.260 202 E C 1.236 177.868 176.600 0.054 0.000 1.148 202 E CA 0.411 56.845 56.400 0.057 0.000 0.976 202 E CB 0.373 30.104 29.700 0.052 0.000 0.967 202 E HN 0.342 nan 8.360 nan 0.000 0.454 203 E N 0.424 120.650 120.200 0.043 0.000 2.076 203 E HA -0.097 4.253 4.350 0.000 0.000 0.190 203 E C 1.700 178.322 176.600 0.038 0.000 0.979 203 E CA 1.307 57.731 56.400 0.039 0.000 0.807 203 E CB -0.197 29.519 29.700 0.027 0.000 0.761 203 E HN 0.556 nan 8.360 nan 0.000 0.454 204 S N 0.274 115.995 115.700 0.034 0.000 2.561 204 S HA -0.015 4.455 4.470 0.000 0.000 0.225 204 S C 0.895 175.517 174.600 0.037 0.000 0.977 204 S CA -0.030 58.189 58.200 0.031 0.000 0.926 204 S CB -0.059 63.157 63.200 0.028 0.000 0.769 204 S HN 0.107 nan 8.310 nan 0.000 0.533 205 E N 2.631 122.857 120.200 0.044 0.000 2.384 205 E HA 0.040 4.390 4.350 0.000 0.000 0.266 205 E C -0.170 176.453 176.600 0.040 0.000 1.012 205 E CA -0.395 56.033 56.400 0.048 0.000 0.901 205 E CB 0.333 30.066 29.700 0.056 0.000 0.967 205 E HN 0.266 nan 8.360 nan 0.000 0.435 206 N N 3.155 121.880 118.700 0.042 0.000 2.468 206 N HA -0.055 4.685 4.740 0.000 0.000 0.265 206 N C 0.501 176.019 175.510 0.013 0.000 1.199 206 N CA 0.609 53.679 53.050 0.033 0.000 0.928 206 N CB 1.262 39.789 38.487 0.067 0.000 1.059 206 N HN 0.597 nan 8.380 nan 0.000 0.467 207 A N 5.143 127.950 122.820 -0.021 0.000 1.927 207 A HA -0.227 4.093 4.320 0.000 0.000 0.220 207 A C 1.743 179.323 177.584 -0.007 0.000 1.185 207 A CA 1.452 53.503 52.037 0.023 0.000 0.639 207 A CB -0.776 18.207 19.000 -0.028 0.000 0.820 207 A HN 0.867 nan 8.150 nan 0.000 0.451 208 H N -1.176 117.927 119.070 0.056 0.000 2.352 208 H HA -0.126 4.430 4.556 -0.000 0.000 0.299 208 H C 2.073 177.406 175.328 0.009 0.000 1.097 208 H CA 1.799 57.870 56.048 0.038 0.000 1.311 208 H CB -0.606 29.178 29.762 0.038 0.000 1.377 208 H HN 0.452 nan 8.280 nan 0.000 0.504 209 L N 0.723 122.022 121.223 0.126 0.000 2.027 209 L HA -0.109 4.231 4.340 0.000 0.000 0.206 209 L C 2.218 179.077 176.870 -0.019 0.000 1.074 209 L CA 1.815 56.710 54.840 0.090 0.000 0.745 209 L CB -0.941 41.182 42.059 0.108 0.000 0.898 209 L HN 0.107 nan 8.230 nan 0.000 0.433 210 T N -0.861 113.567 114.554 -0.210 0.000 2.759 210 T HA -0.225 4.125 4.350 0.000 0.000 0.269 210 T C 1.524 175.714 174.700 -0.849 0.000 1.042 210 T CA 1.568 63.228 62.100 -0.734 0.000 1.140 210 T CB -0.489 67.766 68.868 -1.022 0.000 0.864 210 T HN 0.483 nan 8.240 nan 0.000 0.455 211 D N 1.077 121.249 120.400 -0.380 0.000 2.221 211 D HA -0.130 4.510 4.640 0.000 0.000 0.204 211 D C 2.281 178.541 176.300 -0.067 0.000 0.982 211 D CA 1.667 55.585 54.000 -0.137 0.000 0.857 211 D CB -0.203 40.650 40.800 0.087 0.000 0.934 211 D HN 0.537 nan 8.370 nan 0.000 0.475 212 T N -2.335 112.206 114.554 -0.022 0.000 2.962 212 T HA -0.201 4.149 4.350 0.000 0.000 0.270 212 T C 1.548 176.411 174.700 0.271 0.000 1.088 212 T CA 1.241 63.422 62.100 0.135 0.000 1.127 212 T CB -0.580 68.391 68.868 0.172 0.000 0.883 212 T HN 0.498 nan 8.240 nan 0.000 0.493 213 Y N -0.652 119.721 120.300 0.122 0.000 2.641 213 Y HA 0.746 5.296 4.550 -0.000 0.000 0.248 213 Y C -0.301 175.600 175.900 0.001 0.000 1.170 213 Y CA -1.330 56.877 58.100 0.178 0.000 1.201 213 Y CB 0.247 38.779 38.460 0.119 0.000 1.232 213 Y HN 0.001 nan 8.280 nan 0.000 0.537 214 V N 3.462 123.198 119.914 -0.297 0.000 2.326 214 V HA 0.275 4.396 4.120 0.000 0.000 0.281 214 V C -1.662 174.232 176.094 -0.333 0.000 1.015 214 V CA -1.795 60.306 62.300 -0.332 0.000 0.823 214 V CB 1.682 33.294 31.823 -0.353 0.000 1.009 214 V HN -0.010 nan 8.190 nan 0.000 0.436 215 P HA -0.090 nan 4.420 nan 0.000 0.216 215 P C 0.366 177.549 177.300 -0.195 0.000 1.157 215 P CA 1.838 64.467 63.100 -0.786 0.000 0.880 215 P CB 0.363 31.185 31.700 -1.463 0.000 0.791 216 A N -2.988 119.738 122.820 -0.156 0.000 2.515 216 A HA 0.626 4.946 4.320 0.000 0.000 0.292 216 A C -1.319 176.345 177.584 0.134 0.000 1.065 216 A CA -0.722 51.355 52.037 0.067 0.000 0.641 216 A CB 0.750 19.832 19.000 0.135 0.000 1.306 216 A HN -0.163 nan 8.150 nan 0.000 0.441 217 R N -0.402 120.230 120.500 0.219 0.000 2.562 217 R HA 0.606 4.946 4.340 0.000 0.000 0.298 217 R C -1.658 174.819 176.300 0.296 0.000 0.961 217 R CA -0.429 55.797 56.100 0.209 0.000 0.881 217 R CB 1.940 32.271 30.300 0.051 0.000 1.159 217 R HN 0.602 nan 8.270 nan 0.000 0.450 218 F N 3.170 123.169 119.950 0.082 0.000 2.420 218 F HA 0.450 4.977 4.527 -0.000 0.000 0.342 218 F C -0.840 174.949 175.800 -0.019 0.000 1.113 218 F CA -0.794 57.090 58.000 -0.194 0.000 1.059 218 F CB 1.217 40.068 39.000 -0.249 0.000 1.128 218 F HN 0.091 nan 8.300 nan 0.000 0.475 219 V N 6.448 125.931 119.914 -0.718 0.000 2.555 219 V HA 0.618 4.738 4.120 0.000 0.000 0.302 219 V C -0.887 174.783 176.094 -0.706 0.000 1.038 219 V CA -0.849 61.150 62.300 -0.502 0.000 0.887 219 V CB 1.746 33.414 31.823 -0.258 0.000 0.991 219 V HN 0.587 nan 8.190 nan 0.000 0.434 220 V N 5.713 125.402 119.914 -0.374 0.000 2.531 220 V HA 0.722 4.842 4.120 0.000 0.000 0.301 220 V C -0.208 175.855 176.094 -0.052 0.000 1.034 220 V CA -0.704 61.430 62.300 -0.276 0.000 0.865 220 V CB 1.889 33.625 31.823 -0.144 0.000 0.995 220 V HN 1.049 nan 8.190 nan 0.000 0.424 221 R N 2.254 122.737 120.500 -0.029 0.000 2.799 221 R HA 0.829 5.169 4.340 0.000 0.000 0.270 221 R C -0.899 175.502 176.300 0.169 0.000 1.010 221 R CA -0.537 55.616 56.100 0.089 0.000 0.916 221 R CB 2.040 32.354 30.300 0.024 0.000 1.228 221 R HN 0.556 nan 8.270 nan 0.000 0.469 222 S N -0.755 115.081 115.700 0.227 0.000 2.651 222 S HA 0.188 4.658 4.470 0.000 0.000 0.291 222 S C 0.038 174.730 174.600 0.153 0.000 1.141 222 S CA -0.394 57.964 58.200 0.264 0.000 1.027 222 S CB 1.278 64.617 63.200 0.231 0.000 1.043 222 S HN 0.809 nan 8.310 nan 0.000 0.530 223 D N 1.208 121.709 120.400 0.169 0.000 2.423 223 D HA 0.026 4.666 4.640 0.000 0.000 0.208 223 D C 0.042 176.450 176.300 0.181 0.000 1.068 223 D CA -0.004 54.077 54.000 0.135 0.000 0.860 223 D CB -0.122 40.749 40.800 0.118 0.000 0.992 223 D HN 0.395 nan 8.370 nan 0.000 0.504 224 F N 2.534 122.506 119.950 0.036 0.000 2.309 224 F HA 0.444 4.971 4.527 0.000 0.000 0.366 224 F C -2.519 173.287 175.800 0.011 0.000 1.104 224 F CA -2.500 55.516 58.000 0.026 0.000 1.179 224 F CB 1.077 40.100 39.000 0.039 0.000 1.437 224 F HN -0.343 nan 8.300 nan 0.000 0.528 225 P HA 0.066 nan 4.420 nan 0.000 0.267 225 P C -0.779 176.311 177.300 -0.350 0.000 1.205 225 P CA 0.126 63.107 63.100 -0.198 0.000 0.765 225 P CB 0.909 32.507 31.700 -0.170 0.000 0.828 226 V N 3.759 123.580 119.914 -0.155 0.000 2.973 226 V HA 0.110 4.230 4.120 0.000 0.000 0.314 226 V C 1.561 177.602 176.094 -0.089 0.000 1.066 226 V CA -0.394 61.847 62.300 -0.100 0.000 1.021 226 V CB 1.591 33.439 31.823 0.042 0.000 1.076 226 V HN 0.307 nan 8.190 nan 0.000 0.462 227 V N 0.739 120.621 119.914 -0.053 0.000 2.379 227 V HA -0.005 4.115 4.120 0.000 0.000 0.243 227 V C 0.910 176.992 176.094 -0.020 0.000 1.035 227 V CA 1.399 63.675 62.300 -0.040 0.000 1.035 227 V CB -0.282 31.529 31.823 -0.020 0.000 0.673 227 V HN 0.956 nan 8.190 nan 0.000 0.457 228 T N 1.243 115.797 114.554 -0.000 0.000 2.779 228 T HA 0.704 5.054 4.350 0.000 0.000 0.280 228 T C -0.047 174.651 174.700 -0.003 0.000 0.987 228 T CA -0.132 61.968 62.100 0.000 0.000 0.966 228 T CB 1.516 70.391 68.868 0.011 0.000 0.933 228 T HN 0.443 nan 8.240 nan 0.000 0.442 229 A N 3.703 126.514 122.820 -0.015 0.000 2.531 229 A HA 0.500 4.820 4.320 0.000 0.000 0.236 229 A C 0.324 177.895 177.584 -0.023 0.000 1.062 229 A CA -0.136 51.885 52.037 -0.028 0.000 0.760 229 A CB -0.104 18.878 19.000 -0.029 0.000 0.995 229 A HN 0.932 nan 8.150 nan 0.000 0.501 230 D N 0.061 120.435 120.400 -0.045 0.000 2.677 230 D HA 0.378 5.018 4.640 0.000 0.000 0.298 230 D C -0.872 175.384 176.300 -0.074 0.000 1.250 230 D CA -0.529 53.449 54.000 -0.035 0.000 0.888 230 D CB 0.863 41.657 40.800 -0.009 0.000 1.397 230 D HN 0.424 nan 8.370 nan 0.000 0.461 231 Q N -0.042 119.735 119.800 -0.038 0.000 2.891 231 Q HA 0.322 4.662 4.340 0.000 0.000 0.242 231 Q C -2.203 173.809 176.000 0.021 0.000 0.959 231 Q CA -1.676 54.110 55.803 -0.028 0.000 0.707 231 Q CB 1.705 30.458 28.738 0.026 0.000 1.283 231 Q HN 0.126 nan 8.270 nan 0.000 0.480 232 P HA -0.014 nan 4.420 nan 0.000 0.222 232 P C 0.180 177.636 177.300 0.260 0.000 1.147 232 P CA 0.821 64.045 63.100 0.206 0.000 0.790 232 P CB 0.378 32.266 31.700 0.312 0.000 0.780 233 G N -2.851 106.133 108.800 0.306 0.000 2.606 233 G HA2 0.377 4.337 3.960 0.000 0.000 0.300 233 G HA3 0.377 4.337 3.960 0.000 0.000 0.300 233 G C -1.879 173.038 174.900 0.029 0.000 1.360 233 G CA -0.432 44.700 45.100 0.054 0.000 0.783 233 G HN -0.163 nan 8.290 nan 0.000 0.484 234 H N -0.700 118.384 119.070 0.023 0.000 2.621 234 H HA 0.585 5.141 4.556 -0.000 0.000 0.360 234 H C -0.548 174.664 175.328 -0.193 0.000 1.163 234 H CA -0.536 55.491 56.048 -0.035 0.000 1.194 234 H CB 1.968 31.714 29.762 -0.026 0.000 1.649 234 H HN 0.221 nan 8.280 nan 0.000 0.532 235 L N 2.555 123.641 121.223 -0.229 0.000 2.276 235 L HA 0.269 4.609 4.340 0.000 0.000 0.286 235 L C -0.819 175.725 176.870 -0.543 0.000 1.024 235 L CA -0.551 54.138 54.840 -0.252 0.000 0.826 235 L CB 0.749 42.684 42.059 -0.208 0.000 1.211 235 L HN 0.377 nan 8.230 nan 0.000 0.422 236 W N 4.571 125.854 121.300 -0.028 0.000 2.551 236 W HA 0.597 5.257 4.660 0.000 0.000 0.330 236 W C -0.547 175.868 176.519 -0.174 0.000 1.063 236 W CA -0.656 56.654 57.345 -0.060 0.000 1.222 236 W CB 1.702 31.155 29.460 -0.013 0.000 1.349 236 W HN 0.186 nan 8.180 nan 0.000 0.536 237 L N 4.586 125.822 121.223 0.022 0.000 2.333 237 L HA 0.633 4.973 4.340 0.000 0.000 0.280 237 L C -0.371 176.387 176.870 -0.186 0.000 1.004 237 L CA -1.089 53.613 54.840 -0.230 0.000 0.820 237 L CB 0.973 42.764 42.059 -0.448 0.000 1.247 237 L HN 0.556 nan 8.230 nan 0.000 0.416 238 R N 2.948 123.320 120.500 -0.214 0.000 2.409 238 R HA 0.816 5.156 4.340 0.000 0.000 0.313 238 R C -1.132 175.062 176.300 -0.176 0.000 0.953 238 R CA -0.379 55.646 56.100 -0.125 0.000 0.849 238 R CB 1.327 31.613 30.300 -0.023 0.000 1.171 238 R HN 0.696 nan 8.270 nan 0.000 0.458 239 S N 2.481 118.067 115.700 -0.189 0.000 2.671 239 S HA 0.686 5.156 4.470 0.000 0.000 0.299 239 S C -0.684 173.954 174.600 0.062 0.000 1.116 239 S CA -1.134 56.982 58.200 -0.140 0.000 0.912 239 S CB 2.234 65.160 63.200 -0.456 0.000 1.130 239 S HN 0.813 nan 8.310 nan 0.000 0.501 240 R N 0.534 121.140 120.500 0.177 0.000 2.510 240 R HA 0.688 5.028 4.340 0.000 0.000 0.287 240 R C -1.321 175.118 176.300 0.232 0.000 1.084 240 R CA -0.675 55.532 56.100 0.179 0.000 0.934 240 R CB 1.013 31.407 30.300 0.158 0.000 1.201 240 R HN 0.962 nan 8.270 nan 0.000 0.431 241 I N 0.888 121.597 120.570 0.232 0.000 3.074 241 I HA 0.556 4.726 4.170 0.000 0.000 0.310 241 I C -1.476 174.760 176.117 0.199 0.000 1.153 241 I CA -1.402 60.061 61.300 0.272 0.000 0.993 241 I CB 2.333 40.625 38.000 0.487 0.000 1.237 241 I HN 0.408 nan 8.210 nan 0.000 0.443 242 L N 3.605 124.931 121.223 0.171 0.000 2.329 242 L HA 0.620 4.960 4.340 0.000 0.000 0.279 242 L C -0.863 176.211 176.870 0.340 0.000 1.014 242 L CA -0.704 54.225 54.840 0.149 0.000 0.814 242 L CB 1.865 43.858 42.059 -0.110 0.000 1.257 242 L HN 0.485 nan 8.230 nan 0.000 0.424 243 L N 3.390 124.747 121.223 0.223 0.000 2.346 243 L HA 0.647 4.987 4.340 0.000 0.000 0.274 243 L C -0.432 176.492 176.870 0.090 0.000 1.007 243 L CA -0.560 54.331 54.840 0.086 0.000 0.818 243 L CB 2.162 43.926 42.059 -0.492 0.000 1.284 243 L HN 0.537 nan 8.230 nan 0.000 0.424 244 K N 1.420 121.874 120.400 0.090 0.000 2.527 244 K HA 0.675 4.995 4.320 0.000 0.000 0.260 244 K C -0.787 175.897 176.600 0.141 0.000 0.937 244 K CA -0.222 56.084 56.287 0.032 0.000 0.826 244 K CB 2.302 34.413 32.500 -0.648 0.000 1.359 244 K HN 0.755 nan 8.250 nan 0.000 0.434 245 G N 1.912 110.834 108.800 0.203 0.000 3.153 245 G HA2 -0.187 3.773 3.960 0.000 0.000 0.686 245 G HA3 -0.187 3.773 3.960 0.000 0.000 0.686 245 G C -0.532 174.481 174.900 0.188 0.000 0.995 245 G CA -0.140 45.048 45.100 0.147 0.000 0.783 245 G HN 0.772 nan 8.290 nan 0.000 0.551 246 S N 0.101 115.852 115.700 0.085 0.000 2.610 246 S HA 0.868 5.338 4.470 0.000 0.000 0.273 246 S C 0.230 174.808 174.600 -0.035 0.000 1.274 246 S CA -0.117 58.061 58.200 -0.037 0.000 1.023 246 S CB 2.501 65.657 63.200 -0.074 0.000 0.962 246 S HN 2.312 nan 8.310 nan 0.000 0.523 247 V N 0.689 120.551 119.914 -0.088 0.000 3.167 247 V HA 0.575 4.695 4.120 0.000 0.000 0.293 247 V C -0.450 175.583 176.094 -0.102 0.000 1.379 247 V CA -0.578 61.687 62.300 -0.059 0.000 1.019 247 V CB 2.065 33.883 31.823 -0.008 0.000 1.115 247 V HN 1.206 nan 8.190 nan 0.000 0.442 248 S N 5.492 121.139 115.700 -0.087 0.000 2.510 248 S HA 0.395 4.865 4.470 0.000 0.000 0.279 248 S C -1.578 172.945 174.600 -0.129 0.000 1.284 248 S CA -0.389 57.748 58.200 -0.105 0.000 1.059 248 S CB 1.370 64.520 63.200 -0.083 0.000 0.901 248 S HN 0.704 nan 8.310 nan 0.000 0.491 249 P HA -0.150 nan 4.420 nan 0.000 0.216 249 P C 1.475 178.636 177.300 -0.232 0.000 1.154 249 P CA 1.607 64.574 63.100 -0.223 0.000 0.865 249 P CB -0.079 31.494 31.700 -0.212 0.000 0.789 250 S N -2.962 112.639 115.700 -0.165 0.000 2.515 250 S HA -0.044 4.426 4.470 0.000 0.000 0.231 250 S C 1.729 176.261 174.600 -0.113 0.000 0.987 250 S CA 1.363 59.480 58.200 -0.138 0.000 0.936 250 S CB -1.387 61.754 63.200 -0.100 0.000 0.766 250 S HN 0.101 nan 8.310 nan 0.000 0.528 251 T N 1.916 116.408 114.554 -0.104 0.000 3.037 251 T HA 0.198 4.548 4.350 0.000 0.000 0.252 251 T C 0.554 175.219 174.700 -0.058 0.000 1.073 251 T CA -0.137 61.923 62.100 -0.067 0.000 1.091 251 T CB -0.313 68.524 68.868 -0.051 0.000 0.935 251 T HN 0.342 nan 8.240 nan 0.000 0.488 252 N N 2.632 121.271 118.700 -0.102 0.000 2.416 252 N HA 0.182 4.922 4.740 0.000 0.000 0.265 252 N C -0.680 174.807 175.510 -0.039 0.000 1.195 252 N CA 0.326 53.338 53.050 -0.063 0.000 0.943 252 N CB -0.042 38.363 38.487 -0.137 0.000 1.115 252 N HN 0.365 nan 8.380 nan 0.000 0.481 253 L N 0.000 121.295 121.223 0.120 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.954 54.840 0.191 0.000 0.813 253 L CB 0.000 42.105 42.059 0.076 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502