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 2fe1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELVVDASAI AALYVPEERS EQAERAVSQA QELHTLDLAA YEVANDLWKH DATA SEQUENCE ARRGLLREDE ASNMLEELWE FFKALKVHSY AEVLKDAFAL ALKHGVTVYD DATA SEQUENCE AAYVALAEKI GGKLLTLDRQ LAEKFPALVT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 E N 3.799 124.019 120.200 0.035 0.000 2.299 2 E HA 0.312 4.662 4.350 0.001 0.000 0.272 2 E C -1.008 175.621 176.600 0.047 0.000 1.043 2 E CA -0.266 56.173 56.400 0.065 0.000 0.895 2 E CB 1.382 31.032 29.700 -0.083 0.000 1.011 2 E HN 0.566 nan 8.360 nan 0.000 0.432 3 L N 4.120 125.437 121.223 0.156 0.000 2.319 3 L HA 0.235 4.575 4.340 0.001 0.000 0.281 3 L C -0.899 176.062 176.870 0.152 0.000 1.005 3 L CA -0.811 54.092 54.840 0.106 0.000 0.828 3 L CB 1.711 43.818 42.059 0.080 0.000 1.227 3 L HN 0.188 nan 8.230 nan 0.000 0.415 4 V N 5.663 125.624 119.914 0.077 0.000 2.530 4 V HA 0.363 4.483 4.120 0.001 0.000 0.282 4 V C -0.103 176.044 176.094 0.089 0.000 1.048 4 V CA -0.410 61.954 62.300 0.107 0.000 0.997 4 V CB 1.394 33.259 31.823 0.069 0.000 0.987 4 V HN 0.596 nan 8.190 nan 0.000 0.477 5 V N 2.102 122.076 119.914 0.100 0.000 2.409 5 V HA 0.656 4.776 4.120 0.001 0.000 0.291 5 V C -0.196 175.901 176.094 0.004 0.000 1.020 5 V CA -0.883 61.445 62.300 0.047 0.000 0.848 5 V CB 1.427 33.289 31.823 0.066 0.000 0.990 5 V HN 0.852 nan 8.190 nan 0.000 0.430 6 D N 5.191 125.485 120.400 -0.177 0.000 2.469 6 D HA 0.492 5.132 4.640 0.001 0.000 0.278 6 D C 1.332 177.495 176.300 -0.227 0.000 1.231 6 D CA 0.099 53.776 54.000 -0.538 0.000 1.075 6 D CB 1.222 41.417 40.800 -1.008 0.000 1.121 6 D HN 0.624 nan 8.370 nan 0.000 0.571 7 A N -0.208 122.470 122.820 -0.237 0.000 1.902 7 A HA -0.139 4.181 4.320 0.001 0.000 0.217 7 A C 2.204 179.786 177.584 -0.003 0.000 1.181 7 A CA 2.720 54.746 52.037 -0.019 0.000 0.623 7 A CB -1.289 17.731 19.000 0.034 0.000 0.818 7 A HN 0.658 nan 8.150 nan 0.000 0.443 8 S N 0.130 115.806 115.700 -0.040 0.000 2.382 8 S HA 0.039 4.509 4.470 0.001 0.000 0.228 8 S C 2.033 176.632 174.600 -0.003 0.000 1.027 8 S CA 1.364 59.560 58.200 -0.007 0.000 0.991 8 S CB -0.574 62.617 63.200 -0.015 0.000 0.823 8 S HN 0.864 nan 8.310 nan 0.000 0.469 9 A N 1.857 124.665 122.820 -0.020 0.000 1.898 9 A HA 0.246 4.567 4.320 0.001 0.000 0.214 9 A C 2.212 179.810 177.584 0.022 0.000 1.183 9 A CA 1.048 53.085 52.037 0.000 0.000 0.622 9 A CB -0.727 18.272 19.000 -0.002 0.000 0.824 9 A HN 0.552 nan 8.150 nan 0.000 0.444 10 I N 0.065 120.662 120.570 0.045 0.000 2.208 10 I HA -0.310 3.860 4.170 0.001 0.000 0.245 10 I C 2.971 179.127 176.117 0.065 0.000 1.097 10 I CA 1.083 62.419 61.300 0.061 0.000 1.363 10 I CB -0.404 37.677 38.000 0.134 0.000 1.051 10 I HN 0.356 nan 8.210 nan 0.000 0.413 11 A N 0.825 123.715 122.820 0.116 0.000 1.948 11 A HA -0.219 4.101 4.320 0.001 0.000 0.220 11 A C 2.426 180.037 177.584 0.045 0.000 1.177 11 A CA 2.076 54.226 52.037 0.189 0.000 0.636 11 A CB -0.760 18.304 19.000 0.107 0.000 0.815 11 A HN 0.474 nan 8.150 nan 0.000 0.449 12 A N -1.507 121.306 122.820 -0.013 0.000 2.167 12 A HA 0.360 4.681 4.320 0.001 0.000 0.214 12 A C 1.860 179.374 177.584 -0.116 0.000 1.151 12 A CA 1.009 53.008 52.037 -0.063 0.000 0.735 12 A CB -0.261 18.720 19.000 -0.031 0.000 0.802 12 A HN 0.464 nan 8.150 nan 0.000 0.467 13 L N -2.365 118.755 121.223 -0.172 0.000 2.577 13 L HA 0.086 4.426 4.340 0.001 0.000 0.225 13 L C 2.170 178.731 176.870 -0.515 0.000 1.053 13 L CA 0.462 55.141 54.840 -0.268 0.000 0.866 13 L CB -0.249 41.705 42.059 -0.176 0.000 1.132 13 L HN 0.627 nan 8.230 nan 0.000 0.486 14 Y N 0.649 120.463 120.300 -0.810 0.000 2.516 14 Y HA 0.310 4.860 4.550 0.001 0.000 0.291 14 Y C 0.430 176.148 175.900 -0.304 0.000 1.131 14 Y CA -0.542 57.021 58.100 -0.894 0.000 1.281 14 Y CB -0.570 37.429 38.460 -0.768 0.000 1.013 14 Y HN -0.100 nan 8.280 nan 0.000 0.554 15 V N -3.563 115.907 119.914 -0.740 0.000 3.040 15 V HA 0.632 4.752 4.120 0.001 0.000 0.312 15 V C -2.997 172.909 176.094 -0.314 0.000 1.115 15 V CA -3.340 58.642 62.300 -0.530 0.000 0.998 15 V CB 1.460 32.864 31.823 -0.699 0.000 1.042 15 V HN -0.225 nan 8.190 nan 0.000 0.433 16 P HA 0.278 nan 4.420 nan 0.000 0.260 16 P C -0.599 176.619 177.300 -0.137 0.000 1.172 16 P CA 0.835 63.857 63.100 -0.130 0.000 0.760 16 P CB 0.135 31.779 31.700 -0.092 0.000 0.773 17 E N 0.678 120.813 120.200 -0.108 0.000 2.390 17 E HA 0.373 4.724 4.350 0.001 0.000 0.280 17 E C -0.305 176.261 176.600 -0.057 0.000 0.992 17 E CA -0.630 55.716 56.400 -0.090 0.000 0.790 17 E CB 1.367 31.001 29.700 -0.110 0.000 1.248 17 E HN 0.320 nan 8.360 nan 0.000 0.447 18 E N 1.589 121.764 120.200 -0.041 0.000 2.338 18 E HA 0.494 4.845 4.350 0.001 0.000 0.272 18 E C -0.329 176.259 176.600 -0.021 0.000 1.029 18 E CA -0.138 56.246 56.400 -0.026 0.000 0.872 18 E CB 0.477 30.166 29.700 -0.018 0.000 1.015 18 E HN 0.316 nan 8.360 nan 0.000 0.417 19 R N 1.081 121.572 120.500 -0.015 0.000 2.651 19 R HA 0.503 4.844 4.340 0.001 0.000 0.278 19 R C -0.248 176.050 176.300 -0.003 0.000 1.010 19 R CA -0.551 55.544 56.100 -0.009 0.000 0.896 19 R CB 2.080 32.375 30.300 -0.008 0.000 1.211 19 R HN 0.675 nan 8.270 nan 0.000 0.456 20 S N 0.461 116.161 115.700 0.000 0.000 2.563 20 S HA 0.052 4.523 4.470 0.001 0.000 0.284 20 S C 1.537 176.140 174.600 0.004 0.000 1.331 20 S CA 0.141 58.343 58.200 0.003 0.000 1.047 20 S CB 1.060 64.263 63.200 0.005 0.000 0.859 20 S HN 0.806 nan 8.310 nan 0.000 0.514 21 E N 1.230 121.432 120.200 0.004 0.000 2.130 21 E HA -0.177 4.173 4.350 0.001 0.000 0.196 21 E C 2.219 178.824 176.600 0.008 0.000 0.998 21 E CA 2.002 58.405 56.400 0.006 0.000 0.806 21 E CB -1.495 28.208 29.700 0.005 0.000 0.738 21 E HN 0.739 nan 8.360 nan 0.000 0.459 22 Q N -0.753 119.051 119.800 0.008 0.000 2.061 22 Q HA 0.014 4.354 4.340 0.001 0.000 0.204 22 Q C 2.797 178.804 176.000 0.012 0.000 0.984 22 Q CA 1.534 57.343 55.803 0.010 0.000 0.846 22 Q CB -0.886 27.858 28.738 0.010 0.000 0.902 22 Q HN 0.929 nan 8.270 nan 0.000 0.421 23 A N 0.928 123.755 122.820 0.012 0.000 1.883 23 A HA -0.245 4.075 4.320 0.001 0.000 0.217 23 A C 2.096 179.691 177.584 0.018 0.000 1.186 23 A CA 1.738 53.784 52.037 0.014 0.000 0.624 23 A CB -0.536 18.471 19.000 0.011 0.000 0.822 23 A HN 0.576 nan 8.150 nan 0.000 0.444 24 E N -0.876 119.333 120.200 0.015 0.000 2.077 24 E HA -0.216 4.134 4.350 0.001 0.000 0.193 24 E C 2.682 179.293 176.600 0.018 0.000 0.989 24 E CA 1.511 57.921 56.400 0.017 0.000 0.800 24 E CB -0.212 29.495 29.700 0.012 0.000 0.746 24 E HN 0.648 nan 8.360 nan 0.000 0.452 25 R N 0.936 121.446 120.500 0.015 0.000 2.092 25 R HA 0.047 4.388 4.340 0.001 0.000 0.231 25 R C 2.249 178.560 176.300 0.018 0.000 1.119 25 R CA 1.520 57.629 56.100 0.015 0.000 0.970 25 R CB -1.290 29.017 30.300 0.012 0.000 0.864 25 R HN 0.247 nan 8.270 nan 0.000 0.440 26 A N 0.537 123.368 122.820 0.020 0.000 1.858 26 A HA -0.017 4.303 4.320 0.001 0.000 0.216 26 A C 2.578 180.179 177.584 0.028 0.000 1.190 26 A CA 1.811 53.862 52.037 0.023 0.000 0.617 26 A CB -0.633 18.381 19.000 0.023 0.000 0.827 26 A HN 0.349 nan 8.150 nan 0.000 0.443 27 V N -0.323 119.611 119.914 0.033 0.000 2.332 27 V HA -0.232 3.888 4.120 0.001 0.000 0.248 27 V C 2.793 178.906 176.094 0.032 0.000 1.055 27 V CA 2.361 64.686 62.300 0.041 0.000 1.038 27 V CB -0.966 30.890 31.823 0.055 0.000 0.651 27 V HN 0.652 nan 8.190 nan 0.000 0.450 28 S N -0.768 114.948 115.700 0.027 0.000 2.356 28 S HA -0.271 4.199 4.470 0.001 0.000 0.223 28 S C 2.005 176.615 174.600 0.016 0.000 1.032 28 S CA 1.953 60.166 58.200 0.021 0.000 1.005 28 S CB -0.200 63.010 63.200 0.017 0.000 0.867 28 S HN 0.722 nan 8.310 nan 0.000 0.449 29 Q N 0.309 120.119 119.800 0.017 0.000 2.398 29 Q HA 0.338 4.679 4.340 0.001 0.000 0.204 29 Q C 0.716 176.727 176.000 0.018 0.000 0.932 29 Q CA 0.260 56.072 55.803 0.015 0.000 0.916 29 Q CB 0.004 28.750 28.738 0.014 0.000 1.024 29 Q HN 0.615 nan 8.270 nan 0.000 0.504 30 A N 1.050 123.884 122.820 0.023 0.000 2.531 30 A HA -0.091 4.229 4.320 0.001 0.000 0.236 30 A C 0.995 178.594 177.584 0.024 0.000 1.062 30 A CA 0.014 52.069 52.037 0.031 0.000 0.760 30 A CB 0.457 19.481 19.000 0.041 0.000 0.995 30 A HN 0.226 nan 8.150 nan 0.000 0.501 31 Q N 1.014 120.835 119.800 0.035 0.000 2.050 31 Q HA -0.060 4.280 4.340 0.001 0.000 0.202 31 Q C 0.547 176.555 176.000 0.015 0.000 0.980 31 Q CA 2.359 58.179 55.803 0.029 0.000 0.840 31 Q CB 0.067 28.832 28.738 0.046 0.000 0.898 31 Q HN 0.838 nan 8.270 nan 0.000 0.424 32 E N -1.173 119.048 120.200 0.036 0.000 2.392 32 E HA 0.363 4.714 4.350 0.001 0.000 0.279 32 E C -1.527 175.046 176.600 -0.045 0.000 0.964 32 E CA -0.560 55.808 56.400 -0.053 0.000 0.777 32 E CB 0.907 30.536 29.700 -0.118 0.000 1.249 32 E HN 0.229 nan 8.360 nan 0.000 0.449 33 L N 3.710 124.841 121.223 -0.153 0.000 2.312 33 L HA 0.493 4.833 4.340 0.001 0.000 0.281 33 L C -0.091 176.627 176.870 -0.253 0.000 1.070 33 L CA -0.598 54.183 54.840 -0.097 0.000 0.805 33 L CB 0.859 42.858 42.059 -0.101 0.000 1.174 33 L HN 0.453 nan 8.230 nan 0.000 0.434 34 H N 0.977 120.048 119.070 0.002 0.000 2.690 34 H HA 0.556 5.113 4.556 0.001 0.000 0.368 34 H C -0.716 174.653 175.328 0.068 0.000 1.150 34 H CA -0.398 55.693 56.048 0.071 0.000 1.174 34 H CB 2.844 32.673 29.762 0.112 0.000 1.684 34 H HN 0.530 nan 8.280 nan 0.000 0.538 35 T N 1.098 115.791 114.554 0.232 0.000 2.671 35 T HA 0.480 4.830 4.350 0.001 0.000 0.300 35 T C -1.309 173.531 174.700 0.233 0.000 1.238 35 T CA -0.612 61.619 62.100 0.218 0.000 1.020 35 T CB 1.322 70.239 68.868 0.082 0.000 1.503 35 T HN 0.323 nan 8.240 nan 0.000 0.497 36 L N 1.910 123.271 121.223 0.230 0.000 2.330 36 L HA 0.396 4.737 4.340 0.001 0.000 0.271 36 L C 1.174 178.195 176.870 0.251 0.000 1.013 36 L CA -0.864 54.063 54.840 0.146 0.000 0.816 36 L CB 1.704 43.698 42.059 -0.109 0.000 1.287 36 L HN 0.885 nan 8.230 nan 0.000 0.435 37 D N 1.148 121.683 120.400 0.225 0.000 2.191 37 D HA -0.294 4.347 4.640 0.001 0.000 0.195 37 D C 1.822 178.292 176.300 0.285 0.000 1.003 37 D CA 1.399 55.542 54.000 0.238 0.000 0.867 37 D CB -0.247 40.696 40.800 0.238 0.000 0.926 37 D HN 0.394 nan 8.370 nan 0.000 0.450 38 L N 0.642 122.055 121.223 0.317 0.000 2.043 38 L HA -0.110 4.230 4.340 0.001 0.000 0.212 38 L C 2.353 179.474 176.870 0.418 0.000 1.075 38 L CA 2.274 57.350 54.840 0.393 0.000 0.752 38 L CB -1.068 41.152 42.059 0.268 0.000 0.891 38 L HN 0.133 nan 8.230 nan 0.000 0.432 39 A N -0.588 122.505 122.820 0.456 0.000 1.972 39 A HA -0.105 4.215 4.320 0.001 0.000 0.219 39 A C 2.477 180.266 177.584 0.341 0.000 1.169 39 A CA 1.758 54.077 52.037 0.470 0.000 0.635 39 A CB -1.129 18.197 19.000 0.543 0.000 0.810 39 A HN 0.627 nan 8.150 nan 0.000 0.446 40 A N -1.001 121.930 122.820 0.185 0.000 1.883 40 A HA -0.128 4.192 4.320 0.001 0.000 0.217 40 A C 2.075 179.536 177.584 -0.205 0.000 1.186 40 A CA 1.732 53.562 52.037 -0.345 0.000 0.624 40 A CB -0.838 17.750 19.000 -0.686 0.000 0.822 40 A HN 0.605 nan 8.150 nan 0.000 0.444 41 Y N 0.024 120.321 120.300 -0.004 0.000 2.263 41 Y HA -0.102 4.448 4.550 0.001 0.000 0.292 41 Y C 2.487 178.388 175.900 0.003 0.000 1.130 41 Y CA 1.459 59.550 58.100 -0.015 0.000 1.179 41 Y CB -0.399 38.056 38.460 -0.009 0.000 0.998 41 Y HN 0.416 nan 8.280 nan 0.000 0.532 42 E N -0.277 120.048 120.200 0.209 0.000 2.047 42 E HA -0.149 4.201 4.350 0.001 0.000 0.191 42 E C 2.270 178.938 176.600 0.114 0.000 0.987 42 E CA 1.548 58.032 56.400 0.140 0.000 0.799 42 E CB -0.275 29.518 29.700 0.154 0.000 0.752 42 E HN 0.218 nan 8.360 nan 0.000 0.449 43 V N 1.593 121.567 119.914 0.099 0.000 2.295 43 V HA -0.279 3.841 4.120 0.001 0.000 0.246 43 V C 2.393 178.513 176.094 0.043 0.000 1.049 43 V CA 1.868 64.200 62.300 0.053 0.000 1.024 43 V CB -0.841 30.976 31.823 -0.011 0.000 0.648 43 V HN 0.309 nan 8.190 nan 0.000 0.447 44 A N 0.395 123.223 122.820 0.013 0.000 1.908 44 A HA -0.325 3.995 4.320 0.001 0.000 0.218 44 A C 2.075 179.741 177.584 0.137 0.000 1.181 44 A CA 2.533 54.594 52.037 0.040 0.000 0.627 44 A CB -0.939 18.058 19.000 -0.005 0.000 0.818 44 A HN 0.614 nan 8.150 nan 0.000 0.445 45 N N -0.209 118.576 118.700 0.141 0.000 2.120 45 N HA -0.184 4.557 4.740 0.001 0.000 0.188 45 N C 1.475 177.184 175.510 0.333 0.000 1.024 45 N CA 1.776 54.957 53.050 0.217 0.000 0.852 45 N CB -0.311 38.251 38.487 0.125 0.000 1.003 45 N HN 0.562 nan 8.380 nan 0.000 0.424 46 D N -0.823 119.722 120.400 0.240 0.000 2.144 46 D HA -0.137 4.503 4.640 0.001 0.000 0.199 46 D C 1.889 178.384 176.300 0.326 0.000 0.984 46 D CA 0.593 54.755 54.000 0.269 0.000 0.834 46 D CB -0.157 40.759 40.800 0.193 0.000 0.955 46 D HN 0.200 nan 8.370 nan 0.000 0.465 47 L N -0.304 121.050 121.223 0.217 0.000 2.012 47 L HA -0.050 4.290 4.340 0.001 0.000 0.210 47 L C 1.947 178.971 176.870 0.256 0.000 1.073 47 L CA 1.803 56.755 54.840 0.186 0.000 0.748 47 L CB -1.047 41.103 42.059 0.152 0.000 0.891 47 L HN 0.397 nan 8.230 nan 0.000 0.431 48 W N 0.816 122.172 121.300 0.093 0.000 2.318 48 W HA -0.279 4.381 4.660 0.001 0.000 0.313 48 W C 2.445 179.013 176.519 0.083 0.000 1.221 48 W CA 2.415 59.804 57.345 0.074 0.000 1.266 48 W CB -0.188 29.302 29.460 0.051 0.000 1.150 48 W HN 0.045 nan 8.180 nan 0.000 0.496 49 K N -1.023 119.393 120.400 0.026 0.000 2.032 49 K HA -0.244 4.076 4.320 0.001 0.000 0.209 49 K C 1.776 178.254 176.600 -0.202 0.000 1.048 49 K CA 2.058 58.197 56.287 -0.248 0.000 0.927 49 K CB -0.661 31.816 32.500 -0.038 0.000 0.712 49 K HN 0.238 nan 8.250 nan 0.000 0.441 50 H N 0.015 119.032 119.070 -0.087 0.000 2.353 50 H HA -0.073 4.483 4.556 0.000 0.000 0.300 50 H C 1.956 177.228 175.328 -0.093 0.000 1.090 50 H CA 1.632 57.641 56.048 -0.065 0.000 1.327 50 H CB -0.218 29.539 29.762 -0.008 0.000 1.383 50 H HN 0.288 nan 8.280 nan 0.000 0.508 51 A N 1.343 124.175 122.820 0.020 0.000 1.877 51 A HA -0.196 4.124 4.320 0.001 0.000 0.216 51 A C 2.305 179.811 177.584 -0.130 0.000 1.186 51 A CA 1.843 53.860 52.037 -0.034 0.000 0.620 51 A CB -0.465 18.534 19.000 -0.001 0.000 0.822 51 A HN 0.574 nan 8.150 nan 0.000 0.443 52 R N -0.614 119.715 120.500 -0.286 0.000 2.189 52 R HA -0.004 4.336 4.340 0.001 0.000 0.223 52 R C 1.601 177.762 176.300 -0.233 0.000 1.092 52 R CA 1.326 57.231 56.100 -0.324 0.000 0.989 52 R CB -0.326 29.609 30.300 -0.609 0.000 0.876 52 R HN 0.418 nan 8.270 nan 0.000 0.457 53 R N 0.236 120.606 120.500 -0.216 0.000 2.310 53 R HA 0.106 4.446 4.340 0.001 0.000 0.202 53 R C 0.653 176.887 176.300 -0.109 0.000 0.933 53 R CA 0.547 56.548 56.100 -0.166 0.000 1.054 53 R CB 0.474 30.658 30.300 -0.194 0.000 0.985 53 R HN 0.596 nan 8.270 nan 0.000 0.489 54 G N 0.574 109.322 108.800 -0.087 0.000 2.141 54 G HA2 -0.248 3.712 3.960 0.001 0.000 0.242 54 G HA3 -0.248 3.712 3.960 0.001 0.000 0.242 54 G C 0.597 175.479 174.900 -0.030 0.000 0.982 54 G CA -0.101 44.968 45.100 -0.052 0.000 0.662 54 G HN 0.263 nan 8.290 nan 0.000 0.527 55 L N -0.853 120.357 121.223 -0.021 0.000 2.341 55 L HA 0.411 4.751 4.340 0.001 0.000 0.214 55 L C 1.135 178.025 176.870 0.034 0.000 1.115 55 L CA 0.704 55.553 54.840 0.015 0.000 0.820 55 L CB 0.006 42.096 42.059 0.051 0.000 0.944 55 L HN 0.211 nan 8.230 nan 0.000 0.452 56 L N -0.525 120.717 121.223 0.032 0.000 2.408 56 L HA 0.424 4.764 4.340 0.001 0.000 0.268 56 L C -0.121 176.758 176.870 0.015 0.000 0.986 56 L CA -0.745 54.113 54.840 0.030 0.000 0.820 56 L CB 2.216 44.304 42.059 0.048 0.000 1.303 56 L HN -0.054 nan 8.230 nan 0.000 0.411 57 R N 1.090 121.597 120.500 0.012 0.000 2.734 57 R HA 0.018 4.358 4.340 0.001 0.000 0.266 57 R C 0.802 177.113 176.300 0.019 0.000 1.044 57 R CA -0.095 56.011 56.100 0.011 0.000 1.128 57 R CB 0.711 31.016 30.300 0.009 0.000 1.010 57 R HN 0.628 nan 8.270 nan 0.000 0.461 58 E N 1.043 121.254 120.200 0.019 0.000 2.085 58 E HA -0.225 4.125 4.350 0.001 0.000 0.194 58 E C 0.975 177.594 176.600 0.031 0.000 0.994 58 E CA 1.288 57.706 56.400 0.030 0.000 0.801 58 E CB 0.068 29.785 29.700 0.029 0.000 0.743 58 E HN 0.515 nan 8.360 nan 0.000 0.453 59 D N 0.204 120.617 120.400 0.022 0.000 2.178 59 D HA -0.152 4.488 4.640 0.001 0.000 0.202 59 D C 1.774 178.089 176.300 0.024 0.000 0.974 59 D CA 0.769 54.781 54.000 0.020 0.000 0.841 59 D CB -0.061 40.748 40.800 0.014 0.000 0.953 59 D HN 0.262 nan 8.370 nan 0.000 0.478 60 E N 0.349 120.563 120.200 0.024 0.000 2.072 60 E HA -0.111 4.240 4.350 0.001 0.000 0.190 60 E C 1.943 178.565 176.600 0.037 0.000 0.982 60 E CA 0.895 57.309 56.400 0.024 0.000 0.803 60 E CB 0.057 29.767 29.700 0.016 0.000 0.755 60 E HN 0.132 nan 8.360 nan 0.000 0.453 61 A N 0.523 123.371 122.820 0.046 0.000 1.933 61 A HA -0.127 4.194 4.320 0.001 0.000 0.218 61 A C 2.355 179.983 177.584 0.074 0.000 1.175 61 A CA 1.664 53.742 52.037 0.068 0.000 0.628 61 A CB -0.467 18.580 19.000 0.079 0.000 0.814 61 A HN 0.275 nan 8.150 nan 0.000 0.444 62 S N 0.525 116.259 115.700 0.056 0.000 2.368 62 S HA -0.141 4.329 4.470 0.001 0.000 0.224 62 S C 1.911 176.537 174.600 0.043 0.000 1.029 62 S CA 1.274 59.499 58.200 0.042 0.000 0.988 62 S CB -0.430 62.785 63.200 0.024 0.000 0.838 62 S HN 0.663 nan 8.310 nan 0.000 0.462 63 N N 1.677 120.404 118.700 0.044 0.000 2.104 63 N HA -0.018 4.722 4.740 0.001 0.000 0.190 63 N C 1.626 177.190 175.510 0.089 0.000 1.024 63 N CA 1.228 54.309 53.050 0.053 0.000 0.853 63 N CB -0.441 38.070 38.487 0.039 0.000 1.008 63 N HN 0.412 nan 8.380 nan 0.000 0.424 64 M N -0.122 119.540 119.600 0.103 0.000 2.159 64 M HA -0.120 4.360 4.480 0.001 0.000 0.263 64 M C 2.010 178.471 176.300 0.268 0.000 1.063 64 M CA 0.985 56.396 55.300 0.185 0.000 1.110 64 M CB -0.217 32.478 32.600 0.159 0.000 1.374 64 M HN 0.088 nan 8.290 nan 0.000 0.411 65 L N 0.554 121.871 121.223 0.156 0.000 2.093 65 L HA -0.146 4.194 4.340 0.001 0.000 0.208 65 L C 2.386 179.328 176.870 0.120 0.000 1.085 65 L CA 1.701 56.603 54.840 0.103 0.000 0.755 65 L CB -0.437 41.650 42.059 0.045 0.000 0.904 65 L HN 0.187 nan 8.230 nan 0.000 0.435 66 E N 0.143 120.407 120.200 0.106 0.000 2.070 66 E HA -0.282 4.068 4.350 0.001 0.000 0.197 66 E C 2.047 178.800 176.600 0.256 0.000 1.004 66 E CA 1.872 58.353 56.400 0.134 0.000 0.805 66 E CB -0.246 29.502 29.700 0.079 0.000 0.744 66 E HN 0.683 nan 8.360 nan 0.000 0.451 67 E N 0.527 120.881 120.200 0.256 0.000 2.077 67 E HA -0.188 4.163 4.350 0.001 0.000 0.193 67 E C 2.209 179.068 176.600 0.430 0.000 0.989 67 E CA 0.628 57.222 56.400 0.324 0.000 0.800 67 E CB -0.175 29.703 29.700 0.297 0.000 0.746 67 E HN 0.052 nan 8.360 nan 0.000 0.452 68 L N 1.140 122.568 121.223 0.342 0.000 2.012 68 L HA -0.182 4.158 4.340 0.001 0.000 0.210 68 L C 2.038 179.061 176.870 0.254 0.000 1.073 68 L CA 1.771 56.645 54.840 0.055 0.000 0.748 68 L CB -0.643 41.199 42.059 -0.362 0.000 0.891 68 L HN 0.354 nan 8.230 nan 0.000 0.431 69 W N 0.556 121.867 121.300 0.018 0.000 2.335 69 W HA -0.220 4.440 4.660 0.000 0.000 0.311 69 W C 2.118 178.708 176.519 0.119 0.000 1.213 69 W CA 1.904 59.250 57.345 0.002 0.000 1.274 69 W CB -0.002 29.442 29.460 -0.027 0.000 1.148 69 W HN 0.255 nan 8.180 nan 0.000 0.498 70 E N 0.054 120.434 120.200 0.301 0.000 2.072 70 E HA -0.204 4.147 4.350 0.001 0.000 0.191 70 E C 1.868 178.563 176.600 0.158 0.000 0.985 70 E CA 1.215 57.723 56.400 0.180 0.000 0.801 70 E CB -1.287 28.548 29.700 0.225 0.000 0.750 70 E HN 0.312 nan 8.360 nan 0.000 0.452 71 F N 0.777 120.811 119.950 0.139 0.000 2.126 71 F HA -0.219 4.308 4.527 0.000 0.000 0.299 71 F C 2.022 177.856 175.800 0.056 0.000 1.096 71 F CA 1.095 59.170 58.000 0.125 0.000 1.255 71 F CB -0.332 38.800 39.000 0.220 0.000 0.997 71 F HN -0.091 nan 8.300 nan 0.000 0.479 72 F N 1.056 120.939 119.950 -0.111 0.000 2.250 72 F HA -0.176 4.351 4.527 0.000 0.000 0.301 72 F C 2.151 177.742 175.800 -0.350 0.000 1.077 72 F CA 1.458 59.307 58.000 -0.251 0.000 1.348 72 F CB -0.664 38.182 39.000 -0.256 0.000 1.040 72 F HN -0.042 nan 8.300 nan 0.000 0.509 73 K N -0.568 119.706 120.400 -0.210 0.000 2.362 73 K HA -0.010 4.311 4.320 0.001 0.000 0.200 73 K C 1.896 178.339 176.600 -0.262 0.000 1.046 73 K CA 0.921 57.069 56.287 -0.233 0.000 0.952 73 K CB -0.253 32.135 32.500 -0.187 0.000 0.753 73 K HN 0.200 nan 8.250 nan 0.000 0.466 74 A N 0.861 123.460 122.820 -0.368 0.000 2.275 74 A HA 0.165 4.486 4.320 0.001 0.000 0.212 74 A C 0.526 177.850 177.584 -0.433 0.000 1.201 74 A CA -0.004 51.802 52.037 -0.385 0.000 0.843 74 A CB -0.036 18.706 19.000 -0.431 0.000 0.873 74 A HN 0.067 nan 8.150 nan 0.000 0.492 75 L N -0.317 120.625 121.223 -0.468 0.000 2.334 75 L HA 0.366 4.706 4.340 0.001 0.000 0.275 75 L C 0.295 176.961 176.870 -0.340 0.000 1.036 75 L CA -0.742 53.835 54.840 -0.439 0.000 0.807 75 L CB 1.576 43.294 42.059 -0.567 0.000 1.231 75 L HN 0.096 nan 8.230 nan 0.000 0.438 76 K N 2.051 122.245 120.400 -0.344 0.000 2.284 76 K HA 0.355 4.675 4.320 0.001 0.000 0.287 76 K C -1.137 175.342 176.600 -0.202 0.000 1.081 76 K CA -0.414 55.684 56.287 -0.316 0.000 0.910 76 K CB 0.785 33.036 32.500 -0.414 0.000 1.088 76 K HN 0.360 nan 8.250 nan 0.000 0.478 77 V N 6.038 125.835 119.914 -0.195 0.000 2.364 77 V HA 0.181 4.302 4.120 0.001 0.000 0.272 77 V C 0.093 176.136 176.094 -0.085 0.000 1.036 77 V CA -0.692 61.575 62.300 -0.054 0.000 0.880 77 V CB 0.755 32.586 31.823 0.013 0.000 0.991 77 V HN 0.777 nan 8.190 nan 0.000 0.460 78 H N 2.250 121.338 119.070 0.031 0.000 2.496 78 H HA 0.510 5.067 4.556 0.001 0.000 0.342 78 H C 0.267 175.605 175.328 0.017 0.000 1.170 78 H CA -0.329 55.728 56.048 0.015 0.000 1.274 78 H CB 2.209 31.977 29.762 0.010 0.000 1.538 78 H HN 0.685 nan 8.280 nan 0.000 0.542 79 S N 1.009 116.766 115.700 0.095 0.000 2.687 79 S HA 0.039 4.509 4.470 0.001 0.000 0.283 79 S C 1.283 175.869 174.600 -0.023 0.000 1.170 79 S CA -0.734 57.495 58.200 0.049 0.000 1.008 79 S CB 0.678 63.860 63.200 -0.030 0.000 1.026 79 S HN 0.697 nan 8.310 nan 0.000 0.541 80 Y N 0.565 120.892 120.300 0.045 0.000 2.241 80 Y HA -0.037 4.513 4.550 0.000 0.000 0.286 80 Y C 2.246 178.152 175.900 0.011 0.000 1.166 80 Y CA 1.173 59.285 58.100 0.021 0.000 1.203 80 Y CB -1.385 37.093 38.460 0.030 0.000 0.977 80 Y HN 0.706 nan 8.280 nan 0.000 0.529 81 A N 0.904 123.061 122.820 -1.104 0.000 2.024 81 A HA -0.209 4.111 4.320 0.001 0.000 0.220 81 A C 2.054 179.482 177.584 -0.260 0.000 1.164 81 A CA 1.798 53.423 52.037 -0.685 0.000 0.643 81 A CB -0.700 17.890 19.000 -0.684 0.000 0.806 81 A HN 0.705 nan 8.150 nan 0.000 0.451 82 E N -0.794 119.293 120.200 -0.189 0.000 2.285 82 E HA -0.027 4.324 4.350 0.001 0.000 0.194 82 E C 1.485 178.042 176.600 -0.071 0.000 0.997 82 E CA 1.264 57.610 56.400 -0.090 0.000 0.845 82 E CB 0.065 29.747 29.700 -0.030 0.000 0.782 82 E HN 0.680 nan 8.360 nan 0.000 0.491 83 V N -2.619 117.256 119.914 -0.064 0.000 3.411 83 V HA 0.133 4.254 4.120 0.001 0.000 0.287 83 V C 1.649 177.739 176.094 -0.007 0.000 1.543 83 V CA -0.223 62.048 62.300 -0.049 0.000 1.028 83 V CB 0.087 31.860 31.823 -0.083 0.000 0.840 83 V HN 0.044 nan 8.190 nan 0.000 0.435 84 L N 1.487 122.724 121.223 0.023 0.000 2.012 84 L HA -0.041 4.300 4.340 0.001 0.000 0.210 84 L C 2.540 179.454 176.870 0.074 0.000 1.073 84 L CA 2.329 57.211 54.840 0.070 0.000 0.748 84 L CB -0.570 41.568 42.059 0.130 0.000 0.891 84 L HN 0.265 nan 8.230 nan 0.000 0.431 85 K N -0.602 119.828 120.400 0.050 0.000 2.026 85 K HA -0.179 4.142 4.320 0.001 0.000 0.208 85 K C 1.800 178.459 176.600 0.099 0.000 1.048 85 K CA 1.656 57.981 56.287 0.064 0.000 0.929 85 K CB -0.377 32.140 32.500 0.029 0.000 0.713 85 K HN 0.376 nan 8.250 nan 0.000 0.439 86 D N 0.630 121.063 120.400 0.055 0.000 2.144 86 D HA -0.134 4.507 4.640 0.001 0.000 0.199 86 D C 1.816 178.150 176.300 0.056 0.000 0.984 86 D CA 1.260 55.288 54.000 0.045 0.000 0.834 86 D CB -0.195 40.606 40.800 0.002 0.000 0.955 86 D HN 0.217 nan 8.370 nan 0.000 0.465 87 A N 0.392 123.244 122.820 0.053 0.000 1.877 87 A HA -0.162 4.158 4.320 0.001 0.000 0.216 87 A C 2.129 179.767 177.584 0.089 0.000 1.186 87 A CA 0.975 53.036 52.037 0.040 0.000 0.620 87 A CB -1.042 17.974 19.000 0.025 0.000 0.822 87 A HN 0.232 nan 8.150 nan 0.000 0.443 88 F N 0.979 120.922 119.950 -0.012 0.000 2.095 88 F HA -0.116 4.411 4.527 -0.001 0.000 0.298 88 F C 2.538 178.349 175.800 0.018 0.000 1.104 88 F CA 1.366 59.362 58.000 -0.008 0.000 1.232 88 F CB -0.376 38.617 39.000 -0.013 0.000 0.987 88 F HN 0.244 nan 8.300 nan 0.000 0.475 89 A N 0.257 123.148 122.820 0.119 0.000 1.930 89 A HA -0.113 4.208 4.320 0.001 0.000 0.217 89 A C 2.275 179.865 177.584 0.010 0.000 1.175 89 A CA 1.652 53.712 52.037 0.038 0.000 0.627 89 A CB -1.099 17.961 19.000 0.100 0.000 0.815 89 A HN 0.492 nan 8.150 nan 0.000 0.443 90 L N -0.862 120.404 121.223 0.072 0.000 2.056 90 L HA -0.171 4.169 4.340 0.001 0.000 0.207 90 L C 3.116 180.097 176.870 0.186 0.000 1.078 90 L CA 0.980 55.945 54.840 0.207 0.000 0.749 90 L CB -0.524 41.616 42.059 0.135 0.000 0.901 90 L HN 0.435 nan 8.230 nan 0.000 0.433 91 A N 0.084 122.911 122.820 0.011 0.000 1.883 91 A HA -0.200 4.121 4.320 0.001 0.000 0.217 91 A C 2.264 179.772 177.584 -0.126 0.000 1.186 91 A CA 1.521 53.527 52.037 -0.051 0.000 0.624 91 A CB -0.740 18.167 19.000 -0.155 0.000 0.822 91 A HN 0.347 nan 8.150 nan 0.000 0.444 92 L N -0.883 120.172 121.223 -0.281 0.000 2.017 92 L HA -0.210 4.130 4.340 0.001 0.000 0.208 92 L C 2.726 179.510 176.870 -0.143 0.000 1.073 92 L CA 2.097 56.780 54.840 -0.262 0.000 0.745 92 L CB -0.407 41.456 42.059 -0.328 0.000 0.894 92 L HN 0.514 nan 8.230 nan 0.000 0.432 93 K N -0.913 119.416 120.400 -0.118 0.000 2.031 93 K HA -0.151 4.169 4.320 0.001 0.000 0.205 93 K C 1.945 178.361 176.600 -0.307 0.000 1.049 93 K CA 1.163 57.322 56.287 -0.213 0.000 0.939 93 K CB 0.037 32.382 32.500 -0.259 0.000 0.717 93 K HN 0.412 nan 8.250 nan 0.000 0.438 94 H N -1.219 117.855 119.070 0.006 0.000 2.553 94 H HA 0.126 4.683 4.556 0.002 0.000 0.265 94 H C 0.686 176.005 175.328 -0.015 0.000 0.964 94 H CA 0.759 56.800 56.048 -0.012 0.000 1.156 94 H CB 0.801 30.589 29.762 0.043 0.000 1.411 94 H HN 0.542 nan 8.280 nan 0.000 0.558 95 G N 1.941 110.777 108.800 0.059 0.000 2.246 95 G HA2 -0.258 3.702 3.960 0.001 0.000 0.273 95 G HA3 -0.258 3.702 3.960 0.001 0.000 0.273 95 G C 0.424 175.365 174.900 0.069 0.000 1.055 95 G CA 0.593 45.711 45.100 0.031 0.000 0.851 95 G HN 0.445 nan 8.290 nan 0.000 0.500 96 V N -2.940 117.040 119.914 0.111 0.000 3.019 96 V HA 0.962 5.083 4.120 0.001 0.000 0.317 96 V C 0.794 176.939 176.094 0.085 0.000 1.094 96 V CA -0.126 62.252 62.300 0.129 0.000 1.000 96 V CB 1.570 33.523 31.823 0.217 0.000 1.060 96 V HN 1.229 nan 8.190 nan 0.000 0.443 97 T N -0.552 114.063 114.554 0.102 0.000 2.898 97 T HA 0.274 4.624 4.350 0.001 0.000 0.301 97 T C 1.135 175.841 174.700 0.009 0.000 1.049 97 T CA 0.260 62.399 62.100 0.066 0.000 1.095 97 T CB 1.172 70.157 68.868 0.195 0.000 0.976 97 T HN 0.791 nan 8.240 nan 0.000 0.539 98 V N 2.155 121.989 119.914 -0.134 0.000 2.392 98 V HA -0.184 3.936 4.120 0.001 0.000 0.249 98 V C 2.176 178.215 176.094 -0.092 0.000 1.059 98 V CA 1.703 63.917 62.300 -0.143 0.000 1.051 98 V CB -1.342 30.371 31.823 -0.183 0.000 0.658 98 V HN 0.899 nan 8.190 nan 0.000 0.455 99 Y N 0.691 121.055 120.300 0.107 0.000 2.097 99 Y HA -0.233 4.317 4.550 0.002 0.000 0.282 99 Y C 2.526 178.566 175.900 0.233 0.000 1.152 99 Y CA 1.595 59.783 58.100 0.147 0.000 1.136 99 Y CB -0.967 37.588 38.460 0.157 0.000 0.975 99 Y HN 0.284 nan 8.280 nan 0.000 0.498 100 D N -0.423 120.197 120.400 0.366 0.000 2.097 100 D HA -0.132 4.509 4.640 0.001 0.000 0.197 100 D C 2.325 178.742 176.300 0.194 0.000 0.984 100 D CA 1.478 55.660 54.000 0.305 0.000 0.826 100 D CB -0.675 40.255 40.800 0.217 0.000 0.973 100 D HN 0.301 nan 8.370 nan 0.000 0.460 101 A N 1.090 123.966 122.820 0.092 0.000 1.978 101 A HA -0.128 4.193 4.320 0.001 0.000 0.220 101 A C 2.303 179.853 177.584 -0.057 0.000 1.170 101 A CA 2.275 54.300 52.037 -0.021 0.000 0.636 101 A CB -0.707 18.298 19.000 0.007 0.000 0.810 101 A HN 0.240 nan 8.150 nan 0.000 0.448 102 A N -1.235 121.568 122.820 -0.029 0.000 1.908 102 A HA -0.125 4.195 4.320 0.001 0.000 0.218 102 A C 2.061 179.509 177.584 -0.226 0.000 1.181 102 A CA 1.677 53.630 52.037 -0.140 0.000 0.627 102 A CB -0.802 18.082 19.000 -0.193 0.000 0.818 102 A HN 0.623 nan 8.150 nan 0.000 0.445 103 Y N -0.507 119.771 120.300 -0.037 0.000 2.263 103 Y HA -0.104 4.447 4.550 0.001 0.000 0.292 103 Y C 2.549 178.360 175.900 -0.147 0.000 1.130 103 Y CA 1.220 59.282 58.100 -0.063 0.000 1.179 103 Y CB -0.462 37.983 38.460 -0.025 0.000 0.998 103 Y HN 0.100 nan 8.280 nan 0.000 0.532 104 V N -0.229 119.627 119.914 -0.097 0.000 2.307 104 V HA -0.310 3.811 4.120 0.001 0.000 0.245 104 V C 2.548 178.500 176.094 -0.237 0.000 1.045 104 V CA 1.641 63.758 62.300 -0.305 0.000 1.024 104 V CB -1.380 29.981 31.823 -0.769 0.000 0.651 104 V HN 0.445 nan 8.190 nan 0.000 0.449 105 A N -0.040 122.665 122.820 -0.192 0.000 1.948 105 A HA -0.252 4.068 4.320 0.001 0.000 0.220 105 A C 2.192 179.689 177.584 -0.146 0.000 1.177 105 A CA 2.399 54.353 52.037 -0.138 0.000 0.636 105 A CB -0.591 18.350 19.000 -0.099 0.000 0.815 105 A HN 0.481 nan 8.150 nan 0.000 0.449 106 L N -0.602 120.522 121.223 -0.166 0.000 2.072 106 L HA 0.071 4.411 4.340 0.001 0.000 0.205 106 L C 2.671 179.409 176.870 -0.221 0.000 1.079 106 L CA 2.071 56.781 54.840 -0.218 0.000 0.752 106 L CB -0.804 41.110 42.059 -0.242 0.000 0.906 106 L HN 0.321 nan 8.230 nan 0.000 0.436 107 A N -0.592 122.132 122.820 -0.160 0.000 1.917 107 A HA -0.257 4.063 4.320 0.001 0.000 0.219 107 A C 2.187 179.687 177.584 -0.141 0.000 1.182 107 A CA 2.056 54.006 52.037 -0.146 0.000 0.633 107 A CB -0.705 18.234 19.000 -0.100 0.000 0.819 107 A HN 0.626 nan 8.150 nan 0.000 0.448 108 E N -0.631 119.492 120.200 -0.128 0.000 2.051 108 E HA -0.225 4.125 4.350 0.001 0.000 0.192 108 E C 2.151 178.690 176.600 -0.100 0.000 0.991 108 E CA 1.394 57.736 56.400 -0.097 0.000 0.799 108 E CB -0.196 29.456 29.700 -0.081 0.000 0.748 108 E HN 0.690 nan 8.360 nan 0.000 0.449 109 K N 1.350 121.676 120.400 -0.124 0.000 2.063 109 K HA -0.160 4.160 4.320 0.001 0.000 0.208 109 K C 2.220 178.741 176.600 -0.132 0.000 1.048 109 K CA 1.622 57.837 56.287 -0.120 0.000 0.928 109 K CB -0.214 32.201 32.500 -0.141 0.000 0.713 109 K HN 0.238 nan 8.250 nan 0.000 0.442 110 I N -3.063 117.388 120.570 -0.198 0.000 3.684 110 I HA 0.226 4.396 4.170 0.001 0.000 0.304 110 I C 0.673 176.700 176.117 -0.150 0.000 1.278 110 I CA 0.653 61.826 61.300 -0.211 0.000 1.272 110 I CB -0.110 37.639 38.000 -0.418 0.000 1.029 110 I HN 0.303 nan 8.210 nan 0.000 0.458 111 G N 1.453 110.183 108.800 -0.117 0.000 2.225 111 G HA2 -0.137 3.823 3.960 0.001 0.000 0.264 111 G HA3 -0.137 3.823 3.960 0.001 0.000 0.264 111 G C 0.207 175.061 174.900 -0.075 0.000 1.060 111 G CA 0.050 45.104 45.100 -0.076 0.000 0.833 111 G HN 0.910 nan 8.290 nan 0.000 0.498 112 G N -1.316 107.424 108.800 -0.099 0.000 3.222 112 G HA2 0.765 4.726 3.960 0.001 0.000 0.263 112 G HA3 0.765 4.726 3.960 0.001 0.000 0.263 112 G C -0.381 174.484 174.900 -0.059 0.000 1.312 112 G CA -0.674 44.378 45.100 -0.080 0.000 0.934 112 G HN 0.349 nan 8.290 nan 0.000 0.577 113 K N -1.157 119.221 120.400 -0.037 0.000 2.313 113 K HA 0.643 4.964 4.320 0.001 0.000 0.235 113 K C -1.576 175.016 176.600 -0.013 0.000 1.035 113 K CA -0.789 55.486 56.287 -0.020 0.000 0.868 113 K CB 2.355 34.854 32.500 -0.002 0.000 1.232 113 K HN 0.261 nan 8.250 nan 0.000 0.459 114 L N 1.797 123.017 121.223 -0.004 0.000 2.341 114 L HA 0.429 4.769 4.340 0.001 0.000 0.278 114 L C -1.563 175.313 176.870 0.010 0.000 1.005 114 L CA -0.748 54.094 54.840 0.004 0.000 0.818 114 L CB 1.423 43.478 42.059 -0.007 0.000 1.259 114 L HN 0.468 nan 8.230 nan 0.000 0.418 115 L N 4.858 126.088 121.223 0.011 0.000 2.280 115 L HA 0.722 5.063 4.340 0.001 0.000 0.287 115 L C -0.452 176.408 176.870 -0.016 0.000 1.023 115 L CA 0.477 55.321 54.840 0.007 0.000 0.819 115 L CB 1.260 43.330 42.059 0.018 0.000 1.212 115 L HN 0.809 nan 8.230 nan 0.000 0.420 116 T N 4.273 118.818 114.554 -0.015 0.000 2.900 116 T HA 0.437 4.788 4.350 0.001 0.000 0.295 116 T C 0.373 175.068 174.700 -0.009 0.000 1.044 116 T CA -0.524 61.557 62.100 -0.033 0.000 0.995 116 T CB 1.074 69.918 68.868 -0.039 0.000 1.072 116 T HN 0.476 nan 8.240 nan 0.000 0.473 117 L N 2.895 124.111 121.223 -0.011 0.000 2.612 117 L HA 0.349 4.689 4.340 0.001 0.000 0.230 117 L C 1.021 177.897 176.870 0.010 0.000 1.140 117 L CA 0.478 55.319 54.840 0.003 0.000 0.896 117 L CB -0.233 41.828 42.059 0.004 0.000 1.065 117 L HN 0.635 nan 8.230 nan 0.000 0.447 118 D N 0.413 120.819 120.400 0.010 0.000 2.393 118 D HA 0.169 4.809 4.640 0.001 0.000 0.232 118 D C 1.537 177.857 176.300 0.034 0.000 1.192 118 D CA 0.181 54.195 54.000 0.024 0.000 0.882 118 D CB 0.969 41.786 40.800 0.028 0.000 1.038 118 D HN 0.165 nan 8.370 nan 0.000 0.499 119 R N 2.903 123.421 120.500 0.030 0.000 2.091 119 R HA -0.212 4.128 4.340 0.001 0.000 0.238 119 R C 2.346 178.666 176.300 0.035 0.000 1.136 119 R CA 2.523 58.641 56.100 0.029 0.000 0.959 119 R CB -1.730 28.583 30.300 0.022 0.000 0.856 119 R HN 0.636 nan 8.270 nan 0.000 0.437 120 Q N 0.288 120.111 119.800 0.038 0.000 2.084 120 Q HA 0.105 4.445 4.340 0.001 0.000 0.202 120 Q C 2.408 178.444 176.000 0.060 0.000 0.978 120 Q CA 1.720 57.547 55.803 0.041 0.000 0.844 120 Q CB -0.653 28.111 28.738 0.043 0.000 0.898 120 Q HN 0.584 nan 8.270 nan 0.000 0.426 121 L N 0.394 121.670 121.223 0.089 0.000 2.027 121 L HA 0.115 4.456 4.340 0.001 0.000 0.206 121 L C 2.784 179.760 176.870 0.176 0.000 1.074 121 L CA 2.223 57.157 54.840 0.157 0.000 0.745 121 L CB -1.032 41.109 42.059 0.136 0.000 0.898 121 L HN 0.434 nan 8.230 nan 0.000 0.433 122 A N -1.080 121.804 122.820 0.107 0.000 1.978 122 A HA -0.249 4.072 4.320 0.001 0.000 0.220 122 A C 2.206 179.829 177.584 0.065 0.000 1.170 122 A CA 1.932 54.024 52.037 0.091 0.000 0.636 122 A CB -0.612 18.419 19.000 0.053 0.000 0.810 122 A HN 0.621 nan 8.150 nan 0.000 0.448 123 E N -0.542 119.678 120.200 0.032 0.000 2.152 123 E HA -0.109 4.241 4.350 0.001 0.000 0.192 123 E C 1.782 178.337 176.600 -0.076 0.000 0.983 123 E CA 0.818 57.212 56.400 -0.010 0.000 0.818 123 E CB -0.051 29.642 29.700 -0.012 0.000 0.758 123 E HN 0.549 nan 8.360 nan 0.000 0.467 124 K N -0.178 120.140 120.400 -0.137 0.000 2.366 124 K HA -0.012 4.308 4.320 0.001 0.000 0.198 124 K C -0.051 176.024 176.600 -0.875 0.000 1.044 124 K CA 0.555 56.563 56.287 -0.464 0.000 0.973 124 K CB 0.311 32.497 32.500 -0.523 0.000 0.767 124 K HN 0.034 nan 8.250 nan 0.000 0.475 125 F N 0.683 120.597 119.950 -0.060 0.000 2.584 125 F HA 0.221 4.748 4.527 0.000 0.000 0.328 125 F C -1.868 173.909 175.800 -0.039 0.000 1.407 125 F CA -2.109 55.843 58.000 -0.079 0.000 1.145 125 F CB 1.317 40.252 39.000 -0.109 0.000 1.440 125 F HN -0.131 nan 8.300 nan 0.000 0.580 126 P HA -0.140 nan 4.420 nan 0.000 0.221 126 P C 1.391 178.724 177.300 0.054 0.000 1.150 126 P CA 1.260 64.387 63.100 0.045 0.000 0.800 126 P CB 0.394 32.102 31.700 0.013 0.000 0.787 127 A N -0.814 122.044 122.820 0.064 0.000 2.119 127 A HA 0.069 4.389 4.320 0.001 0.000 0.216 127 A C 2.147 179.760 177.584 0.050 0.000 1.152 127 A CA 0.698 52.765 52.037 0.051 0.000 0.708 127 A CB -1.091 17.939 19.000 0.050 0.000 0.805 127 A HN 0.159 nan 8.150 nan 0.000 0.460 128 L N -0.737 120.531 121.223 0.074 0.000 2.590 128 L HA 0.170 4.511 4.340 0.001 0.000 0.227 128 L C -0.241 176.647 176.870 0.030 0.000 1.099 128 L CA -0.028 54.835 54.840 0.038 0.000 0.872 128 L CB 0.795 42.860 42.059 0.010 0.000 1.088 128 L HN 0.079 nan 8.230 nan 0.000 0.479 129 V N -0.474 119.473 119.914 0.055 0.000 2.612 129 V HA 0.306 4.426 4.120 0.001 0.000 0.301 129 V C 0.646 176.758 176.094 0.031 0.000 1.046 129 V CA -0.718 61.608 62.300 0.044 0.000 0.946 129 V CB 1.632 33.495 31.823 0.067 0.000 1.003 129 V HN 0.268 nan 8.190 nan 0.000 0.459 130 T N 0.000 114.568 114.554 0.024 0.000 3.816 130 T HA 0.000 4.350 4.350 0.001 0.000 0.228 130 T CA 0.000 62.112 62.100 0.020 0.000 1.349 130 T CB 0.000 68.879 68.868 0.018 0.000 0.612 130 T HN 0.000 nan 8.240 nan 0.000 0.658