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 3lr9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDKFKHLK DATA SEQUENCE TEAEMKASED LKKHGTVVLT ALGGILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG DATA SEQUENCE FQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.274 3.960 0.523 0.000 0.244 1 G C 0.000 174.856 174.900 -0.073 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 L N 1.223 122.363 121.223 -0.138 0.000 2.334 2 L HA 0.649 5.303 4.340 0.523 0.000 0.275 2 L C 1.310 178.083 176.870 -0.161 0.000 1.036 2 L CA -0.443 54.168 54.840 -0.381 0.000 0.807 2 L CB 1.695 43.043 42.059 -1.186 0.000 1.231 2 L HN 0.828 nan 8.230 nan 0.000 0.438 3 S N -0.270 115.350 115.700 -0.133 0.000 2.624 3 S HA 0.143 4.927 4.470 0.523 0.000 0.263 3 S C 0.627 175.283 174.600 0.094 0.000 1.287 3 S CA -0.546 57.655 58.200 0.001 0.000 0.990 3 S CB 0.608 63.800 63.200 -0.014 0.000 0.950 3 S HN 0.611 nan 8.310 nan 0.000 0.561 4 D N 1.659 122.148 120.400 0.148 0.000 2.123 4 D HA -0.044 4.910 4.640 0.523 0.000 0.196 4 D C 2.094 178.483 176.300 0.148 0.000 0.992 4 D CA 1.738 55.854 54.000 0.194 0.000 0.833 4 D CB -1.058 39.816 40.800 0.123 0.000 0.954 4 D HN 0.786 nan 8.370 nan 0.000 0.455 5 G N 0.766 109.611 108.800 0.075 0.000 2.422 5 G HA2 -0.257 4.017 3.960 0.523 0.000 0.218 5 G HA3 -0.257 4.017 3.960 0.523 0.000 0.218 5 G C 1.566 176.485 174.900 0.032 0.000 1.146 5 G CA 0.545 45.674 45.100 0.049 0.000 0.769 5 G HN 0.297 nan 8.290 nan 0.000 0.547 6 E N -0.414 119.770 120.200 -0.026 0.000 2.072 6 E HA -0.119 4.544 4.350 0.523 0.000 0.191 6 E C 2.199 178.747 176.600 -0.087 0.000 0.985 6 E CA 0.713 57.046 56.400 -0.112 0.000 0.801 6 E CB -0.211 29.342 29.700 -0.244 0.000 0.750 6 E HN 0.701 nan 8.360 nan 0.000 0.452 7 W N 1.548 122.856 121.300 0.014 0.000 2.342 7 W HA -0.204 4.766 4.660 0.517 0.000 0.297 7 W C 2.588 179.117 176.519 0.016 0.000 1.213 7 W CA 0.963 58.315 57.345 0.012 0.000 1.251 7 W CB -0.040 29.425 29.460 0.009 0.000 1.136 7 W HN 0.178 nan 8.180 nan 0.000 0.526 8 Q N 0.254 120.201 119.800 0.244 0.000 2.124 8 Q HA -0.256 4.398 4.340 0.523 0.000 0.202 8 Q C 2.213 178.288 176.000 0.125 0.000 0.977 8 Q CA 1.491 57.388 55.803 0.156 0.000 0.850 8 Q CB -0.233 28.569 28.738 0.107 0.000 0.901 8 Q HN 0.376 nan 8.270 nan 0.000 0.429 9 Q N -0.470 119.389 119.800 0.099 0.000 2.084 9 Q HA -0.139 4.514 4.340 0.523 0.000 0.202 9 Q C 2.253 178.324 176.000 0.118 0.000 0.978 9 Q CA 1.597 57.451 55.803 0.084 0.000 0.844 9 Q CB -0.055 28.711 28.738 0.047 0.000 0.898 9 Q HN 0.307 nan 8.270 nan 0.000 0.426 10 V N 1.512 121.505 119.914 0.131 0.000 2.287 10 V HA -0.266 4.168 4.120 0.523 0.000 0.248 10 V C 2.258 178.476 176.094 0.207 0.000 1.053 10 V CA 1.639 64.040 62.300 0.169 0.000 1.027 10 V CB -0.515 31.429 31.823 0.202 0.000 0.646 10 V HN 0.330 nan 8.190 nan 0.000 0.447 11 L N -0.024 121.320 121.223 0.203 0.000 2.313 11 L HA -0.056 4.597 4.340 0.523 0.000 0.214 11 L C 2.392 179.362 176.870 0.165 0.000 1.119 11 L CA 1.023 55.976 54.840 0.188 0.000 0.809 11 L CB -0.659 41.482 42.059 0.135 0.000 0.933 11 L HN 0.471 nan 8.230 nan 0.000 0.449 12 N N 0.556 119.330 118.700 0.124 0.000 2.135 12 N HA -0.140 4.914 4.740 0.523 0.000 0.186 12 N C 1.837 177.376 175.510 0.048 0.000 1.027 12 N CA 1.244 54.339 53.050 0.076 0.000 0.849 12 N CB 0.236 38.759 38.487 0.061 0.000 1.002 12 N HN 0.061 nan 8.380 nan 0.000 0.425 13 V N 0.861 120.819 119.914 0.072 0.000 2.332 13 V HA -0.219 4.214 4.120 0.523 0.000 0.248 13 V C 2.107 178.176 176.094 -0.041 0.000 1.055 13 V CA 1.502 63.802 62.300 -0.000 0.000 1.038 13 V CB -0.782 31.085 31.823 0.073 0.000 0.651 13 V HN 0.537 nan 8.190 nan 0.000 0.450 14 W N 1.070 122.304 121.300 -0.110 0.000 2.392 14 W HA -0.123 4.852 4.660 0.525 0.000 0.279 14 W C 2.121 178.547 176.519 -0.156 0.000 1.225 14 W CA 1.252 58.517 57.345 -0.133 0.000 1.233 14 W CB -0.306 29.111 29.460 -0.072 0.000 1.122 14 W HN 0.397 nan 8.180 nan 0.000 0.561 15 G N 1.038 109.802 108.800 -0.060 0.000 2.450 15 G HA2 -0.316 3.957 3.960 0.523 0.000 0.220 15 G HA3 -0.316 3.957 3.960 0.523 0.000 0.220 15 G C 1.563 176.300 174.900 -0.272 0.000 1.130 15 G CA 1.031 46.050 45.100 -0.134 0.000 0.760 15 G HN 0.262 nan 8.290 nan 0.000 0.557 16 K N -0.050 120.135 120.400 -0.358 0.000 2.026 16 K HA -0.029 4.604 4.320 0.523 0.000 0.208 16 K C 2.558 178.780 176.600 -0.630 0.000 1.048 16 K CA 1.178 57.193 56.287 -0.454 0.000 0.929 16 K CB -0.383 31.689 32.500 -0.714 0.000 0.713 16 K HN 0.216 nan 8.250 nan 0.000 0.439 17 V N 2.095 121.429 119.914 -0.968 0.000 2.343 17 V HA -0.236 4.197 4.120 0.523 0.000 0.247 17 V C 1.952 177.527 176.094 -0.865 0.000 1.051 17 V CA 1.804 63.281 62.300 -1.372 0.000 1.036 17 V CB -0.470 30.313 31.823 -1.735 0.000 0.654 17 V HN 0.339 nan 8.190 nan 0.000 0.451 18 E N 0.164 119.950 120.200 -0.689 0.000 2.265 18 E HA -0.143 4.521 4.350 0.523 0.000 0.196 18 E C 2.201 178.677 176.600 -0.207 0.000 0.996 18 E CA 1.042 57.226 56.400 -0.359 0.000 0.832 18 E CB -0.237 29.332 29.700 -0.217 0.000 0.756 18 E HN 0.629 nan 8.360 nan 0.000 0.491 19 A N 1.162 123.862 122.820 -0.200 0.000 2.066 19 A HA -0.108 4.525 4.320 0.523 0.000 0.218 19 A C 0.978 178.538 177.584 -0.039 0.000 1.157 19 A CA 0.981 52.966 52.037 -0.088 0.000 0.670 19 A CB 0.338 19.306 19.000 -0.053 0.000 0.804 19 A HN 0.093 nan 8.150 nan 0.000 0.453 20 D N -1.573 118.808 120.400 -0.031 0.000 2.823 20 D HA 0.209 5.162 4.640 0.523 0.000 0.255 20 D C 0.335 176.686 176.300 0.085 0.000 1.257 20 D CA -0.440 53.597 54.000 0.061 0.000 0.803 20 D CB -0.285 40.593 40.800 0.130 0.000 1.384 20 D HN 0.124 nan 8.370 nan 0.000 0.541 21 I N 1.508 122.056 120.570 -0.037 0.000 2.252 21 I HA -0.103 4.381 4.170 0.523 0.000 0.245 21 I C 2.007 178.122 176.117 -0.003 0.000 1.102 21 I CA 1.586 62.844 61.300 -0.071 0.000 1.385 21 I CB 0.278 38.233 38.000 -0.076 0.000 1.064 21 I HN 0.347 nan 8.210 nan 0.000 0.414 22 A N 0.419 123.242 122.820 0.006 0.000 1.877 22 A HA -0.126 4.507 4.320 0.523 0.000 0.216 22 A C 2.364 179.944 177.584 -0.006 0.000 1.186 22 A CA 1.763 53.803 52.037 0.005 0.000 0.620 22 A CB -1.672 17.332 19.000 0.005 0.000 0.822 22 A HN 0.517 nan 8.150 nan 0.000 0.443 23 G N -1.330 107.465 108.800 -0.009 0.000 2.418 23 G HA2 -0.216 4.058 3.960 0.523 0.000 0.217 23 G HA3 -0.216 4.058 3.960 0.523 0.000 0.217 23 G C 1.391 176.221 174.900 -0.116 0.000 1.158 23 G CA 1.306 46.363 45.100 -0.071 0.000 0.771 23 G HN 0.682 nan 8.290 nan 0.000 0.545 24 H N 0.148 119.152 119.070 -0.110 0.000 2.353 24 H HA 0.037 4.906 4.556 0.522 0.000 0.300 24 H C 2.829 178.094 175.328 -0.106 0.000 1.090 24 H CA 1.412 57.385 56.048 -0.124 0.000 1.327 24 H CB -0.347 29.306 29.762 -0.180 0.000 1.383 24 H HN 0.354 nan 8.280 nan 0.000 0.508 25 G N -0.058 108.759 108.800 0.028 0.000 2.421 25 G HA2 -0.315 3.959 3.960 0.523 0.000 0.216 25 G HA3 -0.315 3.959 3.960 0.523 0.000 0.216 25 G C 1.573 176.439 174.900 -0.058 0.000 1.171 25 G CA 0.779 45.873 45.100 -0.010 0.000 0.775 25 G HN 0.429 nan 8.290 nan 0.000 0.543 26 Q N 0.181 119.941 119.800 -0.067 0.000 2.030 26 Q HA -0.166 4.487 4.340 0.523 0.000 0.204 26 Q C 2.403 178.324 176.000 -0.133 0.000 0.986 26 Q CA 1.802 57.542 55.803 -0.106 0.000 0.843 26 Q CB -0.213 28.474 28.738 -0.085 0.000 0.904 26 Q HN 0.632 nan 8.270 nan 0.000 0.420 27 E N -0.486 119.644 120.200 -0.116 0.000 2.110 27 E HA -0.153 4.511 4.350 0.523 0.000 0.193 27 E C 2.120 178.664 176.600 -0.095 0.000 0.988 27 E CA 1.232 57.566 56.400 -0.109 0.000 0.804 27 E CB 0.096 29.721 29.700 -0.125 0.000 0.745 27 E HN 0.219 nan 8.360 nan 0.000 0.458 28 V N 1.569 121.435 119.914 -0.081 0.000 2.295 28 V HA -0.259 4.175 4.120 0.523 0.000 0.246 28 V C 2.308 178.297 176.094 -0.175 0.000 1.049 28 V CA 1.511 63.773 62.300 -0.065 0.000 1.024 28 V CB -0.395 31.419 31.823 -0.015 0.000 0.648 28 V HN 0.265 nan 8.190 nan 0.000 0.447 29 L N -0.828 120.224 121.223 -0.286 0.000 2.093 29 L HA -0.155 4.498 4.340 0.523 0.000 0.208 29 L C 2.344 178.760 176.870 -0.757 0.000 1.085 29 L CA 1.522 55.973 54.840 -0.649 0.000 0.755 29 L CB -0.490 41.156 42.059 -0.687 0.000 0.904 29 L HN 0.272 nan 8.230 nan 0.000 0.435 30 I N -0.341 120.002 120.570 -0.378 0.000 2.226 30 I HA -0.280 4.203 4.170 0.523 0.000 0.245 30 I C 2.819 178.845 176.117 -0.151 0.000 1.100 30 I CA 0.902 62.078 61.300 -0.207 0.000 1.374 30 I CB -0.214 37.712 38.000 -0.122 0.000 1.057 30 I HN 0.226 nan 8.210 nan 0.000 0.413 31 R N 1.381 121.796 120.500 -0.142 0.000 2.081 31 R HA -0.201 4.453 4.340 0.523 0.000 0.235 31 R C 2.135 178.378 176.300 -0.094 0.000 1.131 31 R CA 1.646 57.682 56.100 -0.107 0.000 0.960 31 R CB -0.852 29.417 30.300 -0.052 0.000 0.856 31 R HN 0.242 nan 8.270 nan 0.000 0.436 32 L N -0.380 120.770 121.223 -0.123 0.000 1.989 32 L HA -0.080 4.573 4.340 0.523 0.000 0.211 32 L C 1.860 178.779 176.870 0.080 0.000 1.071 32 L CA 1.831 56.656 54.840 -0.024 0.000 0.749 32 L CB -0.665 41.303 42.059 -0.151 0.000 0.890 32 L HN 0.150 nan 8.230 nan 0.000 0.431 33 F N -0.226 119.706 119.950 -0.031 0.000 2.186 33 F HA -0.101 4.738 4.527 0.519 0.000 0.299 33 F C 2.695 178.441 175.800 -0.089 0.000 1.090 33 F CA 1.377 59.343 58.000 -0.058 0.000 1.307 33 F CB -1.906 37.026 39.000 -0.113 0.000 1.019 33 F HN 0.330 nan 8.300 nan 0.000 0.489 34 T N -2.994 111.600 114.554 0.065 0.000 2.896 34 T HA 0.063 4.726 4.350 0.523 0.000 0.263 34 T C 2.341 176.955 174.700 -0.142 0.000 1.050 34 T CA 1.048 63.126 62.100 -0.037 0.000 1.140 34 T CB -0.974 67.859 68.868 -0.057 0.000 0.877 34 T HN 0.227 nan 8.240 nan 0.000 0.457 35 G N 0.497 109.157 108.800 -0.233 0.000 2.464 35 G HA2 -0.005 4.269 3.960 0.523 0.000 0.217 35 G HA3 -0.005 4.269 3.960 0.523 0.000 0.217 35 G C 0.613 174.995 174.900 -0.863 0.000 1.138 35 G CA 0.141 44.915 45.100 -0.543 0.000 0.793 35 G HN 0.685 nan 8.290 nan 0.000 0.539 36 H N -0.476 118.479 119.070 -0.192 0.000 2.538 36 H HA 0.200 5.073 4.556 0.528 0.000 0.239 36 H C -2.114 173.165 175.328 -0.081 0.000 1.401 36 H CA -1.321 54.588 56.048 -0.233 0.000 1.499 36 H CB 1.834 31.313 29.762 -0.473 0.000 1.624 36 H HN 0.094 nan 8.280 nan 0.000 0.524 37 P HA -0.197 nan 4.420 nan 0.000 0.221 37 P C 1.788 179.111 177.300 0.039 0.000 1.145 37 P CA 1.093 64.207 63.100 0.023 0.000 0.795 37 P CB 0.403 32.099 31.700 -0.008 0.000 0.775 38 E N -0.053 120.182 120.200 0.057 0.000 2.204 38 E HA -0.180 4.483 4.350 0.523 0.000 0.195 38 E C 1.427 178.074 176.600 0.079 0.000 0.990 38 E CA 2.045 58.500 56.400 0.092 0.000 0.821 38 E CB -1.604 28.194 29.700 0.163 0.000 0.750 38 E HN 0.322 nan 8.360 nan 0.000 0.477 39 T N -0.281 114.272 114.554 -0.001 0.000 2.867 39 T HA -0.105 4.559 4.350 0.523 0.000 0.268 39 T C 2.037 176.916 174.700 0.299 0.000 1.057 39 T CA 0.921 63.068 62.100 0.077 0.000 1.136 39 T CB -0.449 68.498 68.868 0.130 0.000 0.874 39 T HN 0.120 nan 8.240 nan 0.000 0.466 40 L N 1.422 122.687 121.223 0.069 0.000 2.079 40 L HA -0.033 4.621 4.340 0.523 0.000 0.210 40 L C 2.413 179.300 176.870 0.029 0.000 1.081 40 L CA 1.746 56.428 54.840 -0.264 0.000 0.752 40 L CB -0.648 41.145 42.059 -0.443 0.000 0.896 40 L HN 0.129 nan 8.230 nan 0.000 0.433 41 E N -0.231 120.016 120.200 0.077 0.000 2.333 41 E HA -0.158 4.506 4.350 0.523 0.000 0.198 41 E C 1.871 178.540 176.600 0.116 0.000 1.007 41 E CA 0.538 56.992 56.400 0.090 0.000 0.845 41 E CB -0.184 29.571 29.700 0.092 0.000 0.766 41 E HN 0.466 nan 8.360 nan 0.000 0.507 42 K N -0.114 120.386 120.400 0.165 0.000 2.432 42 K HA 0.024 4.658 4.320 0.523 0.000 0.196 42 K C 0.159 176.662 176.600 -0.162 0.000 1.038 42 K CA 0.179 56.490 56.287 0.040 0.000 0.986 42 K CB -0.042 32.504 32.500 0.077 0.000 0.782 42 K HN 0.080 nan 8.250 nan 0.000 0.485 43 F N 1.518 121.471 119.950 0.005 0.000 2.293 43 F HA 0.156 4.999 4.527 0.528 0.000 0.370 43 F C 1.043 176.772 175.800 -0.117 0.000 1.090 43 F CA -0.795 57.152 58.000 -0.087 0.000 1.133 43 F CB 1.154 40.137 39.000 -0.029 0.000 1.360 43 F HN -0.165 nan 8.300 nan 0.000 0.489 44 D N 1.711 122.117 120.400 0.010 0.000 2.158 44 D HA -0.212 4.741 4.640 0.523 0.000 0.197 44 D C 2.037 178.333 176.300 -0.008 0.000 0.995 44 D CA 1.459 55.460 54.000 0.001 0.000 0.846 44 D CB 0.070 40.858 40.800 -0.020 0.000 0.941 44 D HN 0.563 nan 8.370 nan 0.000 0.456 45 K N -0.591 119.738 120.400 -0.119 0.000 2.525 45 K HA -0.022 4.612 4.320 0.523 0.000 0.192 45 K C 0.678 177.173 176.600 -0.176 0.000 1.029 45 K CA 0.612 56.777 56.287 -0.204 0.000 1.029 45 K CB 0.014 32.274 32.500 -0.401 0.000 0.814 45 K HN 0.048 nan 8.250 nan 0.000 0.503 46 F N 1.227 121.202 119.950 0.040 0.000 2.706 46 F HA 0.354 5.193 4.527 0.520 0.000 0.313 46 F C 1.332 176.936 175.800 -0.327 0.000 1.096 46 F CA -0.906 56.965 58.000 -0.215 0.000 1.219 46 F CB 0.465 39.220 39.000 -0.408 0.000 1.051 46 F HN -0.139 nan 8.300 nan 0.000 0.568 47 K N 0.425 120.836 120.400 0.019 0.000 2.211 47 K HA -0.189 4.444 4.320 0.523 0.000 0.204 47 K C 1.983 178.559 176.600 -0.040 0.000 1.047 47 K CA 1.602 57.876 56.287 -0.022 0.000 0.935 47 K CB -0.430 32.091 32.500 0.035 0.000 0.728 47 K HN 0.471 nan 8.250 nan 0.000 0.452 48 H N 0.274 119.355 119.070 0.019 0.000 2.524 48 H HA -0.004 4.866 4.556 0.523 0.000 0.282 48 H C 0.448 175.782 175.328 0.011 0.000 1.016 48 H CA 0.236 56.293 56.048 0.016 0.000 1.270 48 H CB -0.477 29.300 29.762 0.024 0.000 1.394 48 H HN 0.066 nan 8.280 nan 0.000 0.568 49 L N 2.599 123.482 121.223 -0.568 0.000 2.536 49 L HA 0.044 4.697 4.340 0.523 0.000 0.282 49 L C 0.918 177.686 176.870 -0.169 0.000 1.147 49 L CA -0.157 54.462 54.840 -0.368 0.000 0.936 49 L CB 0.583 42.403 42.059 -0.398 0.000 1.279 49 L HN 0.020 nan 8.230 nan 0.000 0.461 50 K N 1.051 121.404 120.400 -0.079 0.000 2.379 50 K HA 0.120 4.754 4.320 0.523 0.000 0.194 50 K C 0.753 177.329 176.600 -0.041 0.000 1.031 50 K CA 0.298 56.556 56.287 -0.047 0.000 1.037 50 K CB 0.446 32.937 32.500 -0.014 0.000 0.824 50 K HN 0.685 nan 8.250 nan 0.000 0.516 51 T N -3.567 110.962 114.554 -0.041 0.000 2.883 51 T HA 0.269 4.932 4.350 0.523 0.000 0.296 51 T C 0.907 175.584 174.700 -0.037 0.000 1.117 51 T CA -0.814 61.267 62.100 -0.033 0.000 1.006 51 T CB 2.442 71.298 68.868 -0.020 0.000 1.191 51 T HN 0.002 nan 8.240 nan 0.000 0.508 52 E N 0.485 120.665 120.200 -0.032 0.000 2.153 52 E HA -0.085 4.579 4.350 0.523 0.000 0.194 52 E C 2.190 178.772 176.600 -0.031 0.000 0.988 52 E CA 1.217 57.597 56.400 -0.032 0.000 0.811 52 E CB -0.464 29.217 29.700 -0.033 0.000 0.746 52 E HN 0.762 nan 8.360 nan 0.000 0.466 53 A N 1.144 123.949 122.820 -0.024 0.000 1.908 53 A HA -0.253 4.380 4.320 0.523 0.000 0.218 53 A C 1.918 179.494 177.584 -0.013 0.000 1.181 53 A CA 1.814 53.840 52.037 -0.018 0.000 0.627 53 A CB -0.519 18.474 19.000 -0.012 0.000 0.818 53 A HN 0.339 nan 8.150 nan 0.000 0.445 54 E N -0.692 119.501 120.200 -0.012 0.000 2.106 54 E HA -0.153 4.511 4.350 0.523 0.000 0.192 54 E C 2.116 178.706 176.600 -0.018 0.000 0.984 54 E CA 1.376 57.777 56.400 0.001 0.000 0.806 54 E CB -0.270 29.433 29.700 0.006 0.000 0.750 54 E HN 0.669 nan 8.360 nan 0.000 0.458 55 M N 0.491 120.062 119.600 -0.049 0.000 2.086 55 M HA -0.190 4.604 4.480 0.523 0.000 0.261 55 M C 2.335 178.599 176.300 -0.060 0.000 1.067 55 M CA 1.348 56.604 55.300 -0.073 0.000 1.116 55 M CB -0.171 32.393 32.600 -0.059 0.000 1.348 55 M HN -0.132 nan 8.290 nan 0.000 0.407 56 K N 0.673 121.046 120.400 -0.045 0.000 2.147 56 K HA -0.043 4.591 4.320 0.523 0.000 0.205 56 K C 1.652 178.237 176.600 -0.024 0.000 1.049 56 K CA 1.516 57.778 56.287 -0.041 0.000 0.936 56 K CB -0.211 32.267 32.500 -0.037 0.000 0.722 56 K HN 0.309 nan 8.250 nan 0.000 0.446 57 A N -0.388 122.427 122.820 -0.008 0.000 2.208 57 A HA 0.088 4.722 4.320 0.523 0.000 0.209 57 A C 0.774 178.376 177.584 0.030 0.000 1.161 57 A CA 0.262 52.305 52.037 0.010 0.000 0.782 57 A CB -0.152 18.858 19.000 0.017 0.000 0.816 57 A HN 0.206 nan 8.150 nan 0.000 0.477 58 S N 0.540 116.258 115.700 0.031 0.000 2.422 58 S HA 0.184 4.968 4.470 0.523 0.000 0.283 58 S C 0.818 175.459 174.600 0.068 0.000 1.163 58 S CA -0.485 57.760 58.200 0.074 0.000 1.054 58 S CB 0.231 63.479 63.200 0.080 0.000 0.967 58 S HN 0.402 nan 8.310 nan 0.000 0.499 59 E N 3.706 123.957 120.200 0.085 0.000 2.208 59 E HA -0.092 4.572 4.350 0.523 0.000 0.193 59 E C 1.164 177.836 176.600 0.120 0.000 0.988 59 E CA 0.798 57.245 56.400 0.078 0.000 0.828 59 E CB -0.117 29.622 29.700 0.065 0.000 0.763 59 E HN 0.820 nan 8.360 nan 0.000 0.478 60 D N 0.586 121.095 120.400 0.182 0.000 2.183 60 D HA -0.079 4.874 4.640 0.523 0.000 0.203 60 D C 2.057 178.585 176.300 0.381 0.000 0.969 60 D CA 0.312 54.475 54.000 0.272 0.000 0.842 60 D CB 0.050 41.034 40.800 0.306 0.000 0.957 60 D HN 0.091 nan 8.370 nan 0.000 0.484 61 L N 0.177 121.548 121.223 0.247 0.000 2.046 61 L HA -0.147 4.506 4.340 0.523 0.000 0.208 61 L C 2.023 178.906 176.870 0.022 0.000 1.077 61 L CA 1.332 56.123 54.840 -0.082 0.000 0.747 61 L CB -0.127 41.682 42.059 -0.417 0.000 0.896 61 L HN -0.063 nan 8.230 nan 0.000 0.432 62 K N -0.190 120.232 120.400 0.037 0.000 2.057 62 K HA -0.240 4.394 4.320 0.523 0.000 0.207 62 K C 2.177 178.824 176.600 0.078 0.000 1.049 62 K CA 1.628 57.934 56.287 0.031 0.000 0.931 62 K CB -0.139 32.373 32.500 0.021 0.000 0.714 62 K HN 0.255 nan 8.250 nan 0.000 0.440 63 K N 0.434 120.909 120.400 0.126 0.000 2.032 63 K HA -0.263 4.370 4.320 0.523 0.000 0.209 63 K C 2.139 178.849 176.600 0.184 0.000 1.048 63 K CA 1.874 58.247 56.287 0.144 0.000 0.927 63 K CB -0.185 32.412 32.500 0.162 0.000 0.712 63 K HN 0.173 nan 8.250 nan 0.000 0.441 64 H N -0.514 118.674 119.070 0.196 0.000 2.421 64 H HA -0.009 4.859 4.556 0.520 0.000 0.298 64 H C 1.817 177.237 175.328 0.154 0.000 1.087 64 H CA 1.942 58.129 56.048 0.231 0.000 1.330 64 H CB -0.434 29.580 29.762 0.420 0.000 1.388 64 H HN 0.406 nan 8.280 nan 0.000 0.526 65 G N -1.208 107.646 108.800 0.089 0.000 2.440 65 G HA2 -0.275 3.998 3.960 0.523 0.000 0.218 65 G HA3 -0.275 3.998 3.960 0.523 0.000 0.218 65 G C 1.760 176.653 174.900 -0.012 0.000 1.154 65 G CA 1.297 46.399 45.100 0.004 0.000 0.767 65 G HN 0.445 nan 8.290 nan 0.000 0.552 66 T N 0.772 115.331 114.554 0.008 0.000 2.746 66 T HA -0.105 4.558 4.350 0.523 0.000 0.267 66 T C 2.550 177.251 174.700 0.002 0.000 1.039 66 T CA 1.199 63.306 62.100 0.012 0.000 1.142 66 T CB -0.259 68.625 68.868 0.028 0.000 0.866 66 T HN 0.065 nan 8.240 nan 0.000 0.444 67 V N 1.213 121.106 119.914 -0.034 0.000 2.295 67 V HA -0.158 4.276 4.120 0.523 0.000 0.246 67 V C 2.652 178.708 176.094 -0.063 0.000 1.049 67 V CA 1.392 63.661 62.300 -0.051 0.000 1.024 67 V CB -0.691 31.081 31.823 -0.084 0.000 0.648 67 V HN 0.314 nan 8.190 nan 0.000 0.447 68 V N -0.262 119.567 119.914 -0.141 0.000 2.261 68 V HA -0.242 4.191 4.120 0.523 0.000 0.246 68 V C 2.262 178.379 176.094 0.038 0.000 1.047 68 V CA 2.026 64.299 62.300 -0.044 0.000 1.015 68 V CB -0.526 31.281 31.823 -0.026 0.000 0.642 68 V HN 0.436 nan 8.190 nan 0.000 0.446 69 L N -0.449 120.817 121.223 0.070 0.000 2.217 69 L HA -0.124 4.530 4.340 0.523 0.000 0.211 69 L C 2.578 179.601 176.870 0.255 0.000 1.107 69 L CA 1.509 56.467 54.840 0.196 0.000 0.783 69 L CB -0.960 41.182 42.059 0.138 0.000 0.919 69 L HN 0.378 nan 8.230 nan 0.000 0.442 70 T N 0.155 114.792 114.554 0.138 0.000 2.746 70 T HA -0.155 4.509 4.350 0.523 0.000 0.267 70 T C 2.061 176.808 174.700 0.079 0.000 1.039 70 T CA 1.369 63.545 62.100 0.126 0.000 1.142 70 T CB -0.126 68.787 68.868 0.075 0.000 0.866 70 T HN 0.450 nan 8.240 nan 0.000 0.444 71 A N 1.326 124.175 122.820 0.048 0.000 1.877 71 A HA -0.007 4.626 4.320 0.523 0.000 0.216 71 A C 2.234 179.785 177.584 -0.055 0.000 1.186 71 A CA 1.281 53.328 52.037 0.016 0.000 0.620 71 A CB -0.863 18.161 19.000 0.041 0.000 0.822 71 A HN 0.400 nan 8.150 nan 0.000 0.443 72 L N 0.270 121.435 121.223 -0.096 0.000 2.046 72 L HA -0.046 4.607 4.340 0.523 0.000 0.208 72 L C 2.383 178.969 176.870 -0.474 0.000 1.077 72 L CA 2.330 56.984 54.840 -0.309 0.000 0.747 72 L CB -1.119 40.756 42.059 -0.307 0.000 0.896 72 L HN 0.313 nan 8.230 nan 0.000 0.432 73 G N -1.132 107.449 108.800 -0.364 0.000 2.418 73 G HA2 -0.224 4.049 3.960 0.523 0.000 0.217 73 G HA3 -0.224 4.049 3.960 0.523 0.000 0.217 73 G C 1.531 176.217 174.900 -0.357 0.000 1.158 73 G CA 0.601 45.342 45.100 -0.599 0.000 0.771 73 G HN 0.596 nan 8.290 nan 0.000 0.545 74 G N 0.961 109.670 108.800 -0.153 0.000 2.418 74 G HA2 -0.173 4.101 3.960 0.523 0.000 0.217 74 G HA3 -0.173 4.101 3.960 0.523 0.000 0.217 74 G C 1.778 176.606 174.900 -0.120 0.000 1.158 74 G CA 0.818 45.859 45.100 -0.099 0.000 0.771 74 G HN 0.446 nan 8.290 nan 0.000 0.545 75 I N 0.328 120.816 120.570 -0.137 0.000 2.179 75 I HA -0.134 4.350 4.170 0.523 0.000 0.242 75 I C 2.708 178.767 176.117 -0.098 0.000 1.088 75 I CA 0.730 61.982 61.300 -0.080 0.000 1.357 75 I CB -0.193 37.751 38.000 -0.093 0.000 1.051 75 I HN 0.127 nan 8.210 nan 0.000 0.409 76 L N 0.386 121.457 121.223 -0.252 0.000 2.083 76 L HA -0.210 4.443 4.340 0.523 0.000 0.209 76 L C 2.250 178.965 176.870 -0.259 0.000 1.083 76 L CA 1.420 56.126 54.840 -0.223 0.000 0.752 76 L CB -0.537 41.252 42.059 -0.449 0.000 0.899 76 L HN 0.190 nan 8.230 nan 0.000 0.433 77 K N -0.278 119.967 120.400 -0.257 0.000 2.504 77 K HA -0.068 4.566 4.320 0.523 0.000 0.195 77 K C 1.557 178.018 176.600 -0.231 0.000 1.036 77 K CA 0.372 56.531 56.287 -0.213 0.000 0.984 77 K CB 0.144 32.558 32.500 -0.143 0.000 0.788 77 K HN 0.110 nan 8.250 nan 0.000 0.488 78 K N 0.790 121.056 120.400 -0.223 0.000 2.459 78 K HA 0.033 4.667 4.320 0.523 0.000 0.193 78 K C -0.009 176.369 176.600 -0.370 0.000 1.030 78 K CA 0.274 56.442 56.287 -0.197 0.000 1.026 78 K CB 0.192 32.657 32.500 -0.058 0.000 0.809 78 K HN 0.064 nan 8.250 nan 0.000 0.504 79 K N 0.144 120.076 120.400 -0.781 0.000 3.148 79 K HA -0.247 4.387 4.320 0.523 0.000 0.267 79 K C 0.644 176.633 176.600 -1.018 0.000 0.996 79 K CA 0.336 55.551 56.287 -1.786 0.000 0.737 79 K CB -1.940 29.650 32.500 -1.516 0.000 1.308 79 K HN 0.520 nan 8.250 nan 0.000 0.470 80 G N -0.299 108.165 108.800 -0.559 0.000 2.241 80 G HA2 -0.317 3.956 3.960 0.523 0.000 0.244 80 G HA3 -0.317 3.956 3.960 0.523 0.000 0.244 80 G C -0.083 174.322 174.900 -0.825 0.000 0.998 80 G CA 0.496 45.290 45.100 -0.510 0.000 0.621 80 G HN 0.597 nan 8.290 nan 0.000 0.519 81 H N 1.080 119.898 119.070 -0.420 0.000 2.640 81 H HA 0.460 5.330 4.556 0.525 0.000 0.220 81 H C 1.290 176.520 175.328 -0.162 0.000 1.852 81 H CA 0.465 56.353 56.048 -0.267 0.000 1.275 81 H CB -0.499 29.154 29.762 -0.183 0.000 1.675 81 H HN 0.780 nan 8.280 nan 0.000 0.523 82 H N -0.819 118.262 119.070 0.019 0.000 2.662 82 H HA 0.129 4.999 4.556 0.523 0.000 0.268 82 H C 1.235 176.577 175.328 0.023 0.000 1.152 82 H CA -0.034 56.024 56.048 0.016 0.000 1.072 82 H CB 0.603 30.376 29.762 0.018 0.000 1.660 82 H HN 0.358 nan 8.280 nan 0.000 0.584 83 E N 2.719 123.050 120.200 0.219 0.000 2.070 83 E HA -0.214 4.450 4.350 0.523 0.000 0.197 83 E C 2.327 178.987 176.600 0.101 0.000 1.004 83 E CA 2.254 58.747 56.400 0.155 0.000 0.805 83 E CB -0.267 29.485 29.700 0.086 0.000 0.744 83 E HN 0.520 nan 8.360 nan 0.000 0.451 84 A N -0.036 122.833 122.820 0.081 0.000 1.930 84 A HA -0.156 4.478 4.320 0.523 0.000 0.217 84 A C 2.033 179.649 177.584 0.054 0.000 1.175 84 A CA 1.780 53.849 52.037 0.055 0.000 0.627 84 A CB -0.541 18.484 19.000 0.042 0.000 0.815 84 A HN 0.313 nan 8.150 nan 0.000 0.443 85 E N -0.611 119.629 120.200 0.067 0.000 2.112 85 E HA 0.013 4.677 4.350 0.523 0.000 0.190 85 E C 1.888 178.513 176.600 0.042 0.000 0.979 85 E CA 0.754 57.187 56.400 0.054 0.000 0.814 85 E CB -0.201 29.533 29.700 0.056 0.000 0.762 85 E HN 0.591 nan 8.360 nan 0.000 0.460 86 L N 0.607 121.847 121.223 0.028 0.000 2.162 86 L HA -0.036 4.618 4.340 0.523 0.000 0.205 86 L C 2.214 179.079 176.870 -0.009 0.000 1.086 86 L CA 1.059 55.881 54.840 -0.031 0.000 0.778 86 L CB -0.056 41.911 42.059 -0.154 0.000 0.928 86 L HN -0.005 nan 8.230 nan 0.000 0.446 87 K N 0.385 120.797 120.400 0.020 0.000 2.015 87 K HA -0.192 4.442 4.320 0.523 0.000 0.216 87 K C -0.674 175.944 176.600 0.029 0.000 1.052 87 K CA 2.213 58.514 56.287 0.024 0.000 0.937 87 K CB -1.105 31.413 32.500 0.030 0.000 0.719 87 K HN 0.279 nan 8.250 nan 0.000 0.446 88 P HA -0.154 nan 4.420 nan 0.000 0.218 88 P C 1.492 178.841 177.300 0.081 0.000 1.149 88 P CA 1.318 64.446 63.100 0.047 0.000 0.817 88 P CB -0.027 31.703 31.700 0.051 0.000 0.785 89 L N -0.545 120.732 121.223 0.089 0.000 2.072 89 L HA -0.082 4.571 4.340 0.523 0.000 0.205 89 L C 2.788 179.738 176.870 0.134 0.000 1.079 89 L CA 1.432 56.352 54.840 0.132 0.000 0.752 89 L CB -1.181 40.909 42.059 0.051 0.000 0.906 89 L HN -0.068 nan 8.230 nan 0.000 0.436 90 A N -0.336 122.522 122.820 0.062 0.000 1.908 90 A HA -0.270 4.364 4.320 0.523 0.000 0.218 90 A C 2.205 179.871 177.584 0.137 0.000 1.181 90 A CA 1.719 53.841 52.037 0.142 0.000 0.627 90 A CB -0.474 18.577 19.000 0.084 0.000 0.818 90 A HN 0.494 nan 8.150 nan 0.000 0.445 91 Q N -0.186 119.643 119.800 0.048 0.000 2.079 91 Q HA -0.132 4.521 4.340 0.523 0.000 0.200 91 Q C 2.537 178.475 176.000 -0.103 0.000 0.974 91 Q CA 1.863 57.641 55.803 -0.043 0.000 0.840 91 Q CB -0.285 28.433 28.738 -0.034 0.000 0.898 91 Q HN 0.859 nan 8.270 nan 0.000 0.430 92 S N -0.024 115.660 115.700 -0.027 0.000 2.383 92 S HA -0.176 4.608 4.470 0.523 0.000 0.227 92 S C 1.570 176.000 174.600 -0.284 0.000 1.026 92 S CA 1.216 59.314 58.200 -0.171 0.000 0.981 92 S CB -0.383 62.784 63.200 -0.054 0.000 0.818 92 S HN 0.393 nan 8.310 nan 0.000 0.472 93 H N 1.707 120.738 119.070 -0.065 0.000 2.428 93 H HA 0.411 5.275 4.556 0.514 0.000 0.296 93 H C 2.441 177.584 175.328 -0.308 0.000 1.062 93 H CA 1.134 57.200 56.048 0.028 0.000 1.350 93 H CB -0.544 29.357 29.762 0.232 0.000 1.403 93 H HN 0.583 nan 8.280 nan 0.000 0.533 94 A N -0.036 122.481 122.820 -0.506 0.000 1.874 94 A HA -0.127 4.506 4.320 0.523 0.000 0.214 94 A C 2.454 179.326 177.584 -1.187 0.000 1.189 94 A CA 1.934 53.094 52.037 -1.462 0.000 0.615 94 A CB -0.808 17.340 19.000 -1.420 0.000 0.830 94 A HN 0.550 nan 8.150 nan 0.000 0.443 95 T N -2.856 111.317 114.554 -0.636 0.000 2.939 95 T HA 0.059 4.722 4.350 0.523 0.000 0.254 95 T C 1.900 176.380 174.700 -0.366 0.000 1.041 95 T CA 1.418 63.258 62.100 -0.434 0.000 1.142 95 T CB -0.055 68.643 68.868 -0.282 0.000 0.874 95 T HN 0.396 nan 8.240 nan 0.000 0.452 96 K N -0.335 119.804 120.400 -0.435 0.000 2.121 96 K HA 0.031 4.664 4.320 0.523 0.000 0.203 96 K C 2.320 178.691 176.600 -0.381 0.000 1.041 96 K CA 0.479 56.504 56.287 -0.437 0.000 0.969 96 K CB 0.074 32.214 32.500 -0.599 0.000 0.799 96 K HN 0.363 nan 8.250 nan 0.000 0.456 97 H N 1.269 120.181 119.070 -0.262 0.000 2.544 97 H HA 0.122 4.991 4.556 0.521 0.000 0.269 97 H C -0.077 175.142 175.328 -0.182 0.000 0.970 97 H CA 0.570 56.463 56.048 -0.259 0.000 1.219 97 H CB 0.412 29.940 29.762 -0.390 0.000 1.421 97 H HN 0.088 nan 8.280 nan 0.000 0.555 98 K N 0.551 120.851 120.400 -0.167 0.000 3.244 98 K HA -0.132 4.502 4.320 0.523 0.000 0.270 98 K C -0.640 176.062 176.600 0.170 0.000 1.016 98 K CA 0.242 56.490 56.287 -0.065 0.000 0.754 98 K CB -2.136 30.407 32.500 0.073 0.000 1.326 98 K HN 0.245 nan 8.250 nan 0.000 0.465 99 I N 1.526 122.186 120.570 0.149 0.000 2.291 99 I HA 0.201 4.685 4.170 0.523 0.000 0.290 99 I C -1.821 174.532 176.117 0.393 0.000 1.050 99 I CA -2.888 58.566 61.300 0.256 0.000 1.245 99 I CB 0.448 38.673 38.000 0.376 0.000 1.405 99 I HN -0.096 nan 8.210 nan 0.000 0.478 100 P HA 0.085 nan 4.420 nan 0.000 0.267 100 P C 1.253 178.565 177.300 0.021 0.000 1.200 100 P CA -0.160 62.903 63.100 -0.062 0.000 0.772 100 P CB 1.133 32.539 31.700 -0.490 0.000 0.855 101 I N 2.457 123.075 120.570 0.080 0.000 2.423 101 I HA -0.261 4.222 4.170 0.523 0.000 0.254 101 I C 2.017 178.040 176.117 -0.155 0.000 1.151 101 I CA 1.798 63.035 61.300 -0.105 0.000 1.421 101 I CB -0.309 37.580 38.000 -0.185 0.000 1.079 101 I HN 0.225 nan 8.210 nan 0.000 0.431 102 K N -0.053 120.220 120.400 -0.211 0.000 2.103 102 K HA -0.224 4.410 4.320 0.523 0.000 0.207 102 K C 1.839 178.104 176.600 -0.559 0.000 1.048 102 K CA 1.793 57.853 56.287 -0.378 0.000 0.930 102 K CB -0.429 31.862 32.500 -0.349 0.000 0.716 102 K HN 0.372 nan 8.250 nan 0.000 0.444 103 Y N 0.407 120.459 120.300 -0.413 0.000 2.373 103 Y HA -0.007 4.867 4.550 0.539 0.000 0.293 103 Y C 1.797 177.668 175.900 -0.048 0.000 1.129 103 Y CA 0.509 58.482 58.100 -0.212 0.000 1.226 103 Y CB -0.468 38.068 38.460 0.125 0.000 1.000 103 Y HN 0.004 nan 8.280 nan 0.000 0.549 104 L N -0.360 120.923 121.223 0.099 0.000 2.156 104 L HA -0.149 4.504 4.340 0.523 0.000 0.208 104 L C 2.439 179.355 176.870 0.077 0.000 1.095 104 L CA 1.317 56.219 54.840 0.104 0.000 0.770 104 L CB -0.437 41.620 42.059 -0.002 0.000 0.914 104 L HN 0.162 nan 8.230 nan 0.000 0.439 105 E N 0.484 120.660 120.200 -0.040 0.000 2.051 105 E HA -0.229 4.434 4.350 0.523 0.000 0.192 105 E C 2.228 178.901 176.600 0.122 0.000 0.991 105 E CA 1.436 57.832 56.400 -0.007 0.000 0.799 105 E CB -0.008 29.627 29.700 -0.108 0.000 0.748 105 E HN 0.297 nan 8.360 nan 0.000 0.449 106 F N 1.061 121.020 119.950 0.014 0.000 2.095 106 F HA -0.173 4.678 4.527 0.539 0.000 0.298 106 F C 2.447 178.268 175.800 0.035 0.000 1.104 106 F CA 0.831 58.781 58.000 -0.083 0.000 1.232 106 F CB -0.877 37.900 39.000 -0.372 0.000 0.987 106 F HN 0.126 nan 8.300 nan 0.000 0.475 107 I N -0.928 119.805 120.570 0.272 0.000 2.493 107 I HA -0.253 4.230 4.170 0.523 0.000 0.254 107 I C 2.196 178.420 176.117 0.178 0.000 1.160 107 I CA 0.855 62.279 61.300 0.205 0.000 1.445 107 I CB -0.187 37.938 38.000 0.209 0.000 1.086 107 I HN 0.022 nan 8.210 nan 0.000 0.433 108 S N 0.624 116.434 115.700 0.184 0.000 2.355 108 S HA -0.186 4.597 4.470 0.523 0.000 0.222 108 S C 1.513 176.217 174.600 0.173 0.000 1.031 108 S CA 1.483 59.783 58.200 0.166 0.000 0.993 108 S CB -0.319 62.979 63.200 0.164 0.000 0.859 108 S HN 0.488 nan 8.310 nan 0.000 0.453 109 D N 1.828 122.343 120.400 0.192 0.000 2.144 109 D HA -0.008 4.946 4.640 0.523 0.000 0.199 109 D C 2.096 178.521 176.300 0.209 0.000 0.984 109 D CA 1.198 55.320 54.000 0.204 0.000 0.834 109 D CB -0.476 40.456 40.800 0.221 0.000 0.955 109 D HN 0.378 nan 8.370 nan 0.000 0.465 110 A N 0.505 123.437 122.820 0.187 0.000 1.933 110 A HA -0.138 4.496 4.320 0.523 0.000 0.218 110 A C 2.354 180.040 177.584 0.170 0.000 1.175 110 A CA 0.854 52.987 52.037 0.160 0.000 0.628 110 A CB -0.678 18.385 19.000 0.106 0.000 0.814 110 A HN 0.202 nan 8.150 nan 0.000 0.444 111 I N -0.009 120.649 120.570 0.148 0.000 2.179 111 I HA -0.244 4.240 4.170 0.523 0.000 0.242 111 I C 2.179 178.371 176.117 0.126 0.000 1.088 111 I CA 0.932 62.305 61.300 0.123 0.000 1.357 111 I CB -0.259 37.815 38.000 0.123 0.000 1.051 111 I HN 0.251 nan 8.210 nan 0.000 0.409 112 I N 0.325 121.011 120.570 0.193 0.000 2.208 112 I HA -0.335 4.149 4.170 0.523 0.000 0.245 112 I C 2.615 178.915 176.117 0.304 0.000 1.097 112 I CA 1.952 63.418 61.300 0.277 0.000 1.363 112 I CB -1.629 36.566 38.000 0.325 0.000 1.051 112 I HN 0.371 nan 8.210 nan 0.000 0.413 113 H N 0.913 120.102 119.070 0.198 0.000 2.321 113 H HA -0.098 4.771 4.556 0.522 0.000 0.300 113 H C 2.180 177.585 175.328 0.128 0.000 1.087 113 H CA 1.935 58.093 56.048 0.183 0.000 1.319 113 H CB -0.049 29.780 29.762 0.112 0.000 1.379 113 H HN 0.021 nan 8.280 nan 0.000 0.501 114 V N 0.624 120.592 119.914 0.090 0.000 2.407 114 V HA -0.233 4.201 4.120 0.523 0.000 0.248 114 V C 2.650 178.698 176.094 -0.077 0.000 1.055 114 V CA 1.725 64.014 62.300 -0.019 0.000 1.049 114 V CB -0.599 31.240 31.823 0.026 0.000 0.662 114 V HN 0.410 nan 8.190 nan 0.000 0.455 115 L N -1.002 120.170 121.223 -0.084 0.000 2.017 115 L HA -0.198 4.455 4.340 0.523 0.000 0.208 115 L C 2.680 179.483 176.870 -0.113 0.000 1.073 115 L CA 1.614 56.329 54.840 -0.209 0.000 0.745 115 L CB -0.834 40.722 42.059 -0.837 0.000 0.894 115 L HN 0.398 nan 8.230 nan 0.000 0.432 116 H N -1.436 117.656 119.070 0.038 0.000 2.387 116 H HA -0.131 4.738 4.556 0.522 0.000 0.299 116 H C 2.595 177.879 175.328 -0.072 0.000 1.090 116 H CA 1.687 57.792 56.048 0.095 0.000 1.332 116 H CB 0.004 29.826 29.762 0.099 0.000 1.386 116 H HN 0.253 nan 8.280 nan 0.000 0.516 117 S N 0.271 115.905 115.700 -0.110 0.000 2.383 117 S HA -0.076 4.707 4.470 0.523 0.000 0.227 117 S C 1.884 176.371 174.600 -0.189 0.000 1.026 117 S CA 0.986 59.071 58.200 -0.190 0.000 0.981 117 S CB 0.148 63.170 63.200 -0.296 0.000 0.818 117 S HN 0.358 nan 8.310 nan 0.000 0.472 118 K N -0.483 119.749 120.400 -0.280 0.000 2.361 118 K HA 0.095 4.728 4.320 0.523 0.000 0.196 118 K C 0.056 176.230 176.600 -0.710 0.000 1.039 118 K CA 0.542 56.509 56.287 -0.533 0.000 1.001 118 K CB 0.124 32.175 32.500 -0.748 0.000 0.795 118 K HN 0.473 nan 8.250 nan 0.000 0.495 119 H N 0.380 119.423 119.070 -0.045 0.000 2.716 119 H HA 0.182 5.051 4.556 0.522 0.000 0.230 119 H C -2.653 172.711 175.328 0.059 0.000 1.401 119 H CA -1.967 54.077 56.048 -0.006 0.000 1.168 119 H CB 0.384 30.126 29.762 -0.033 0.000 1.935 119 H HN 0.050 nan 8.280 nan 0.000 0.538 120 P HA 0.054 nan 4.420 nan 0.000 0.267 120 P C 1.215 178.594 177.300 0.133 0.000 1.205 120 P CA 1.135 64.314 63.100 0.133 0.000 0.765 120 P CB 1.118 32.850 31.700 0.053 0.000 0.828 121 G N 3.038 111.936 108.800 0.164 0.000 2.205 121 G HA2 -0.259 4.014 3.960 0.523 0.000 0.261 121 G HA3 -0.259 4.014 3.960 0.523 0.000 0.261 121 G C 0.516 175.493 174.900 0.128 0.000 0.980 121 G CA 0.495 45.667 45.100 0.121 0.000 0.632 121 G HN 0.574 nan 8.290 nan 0.000 0.533 122 D N -1.126 119.377 120.400 0.172 0.000 2.501 122 D HA 0.374 5.328 4.640 0.523 0.000 0.224 122 D C -0.320 176.103 176.300 0.205 0.000 1.202 122 D CA -0.531 53.559 54.000 0.149 0.000 0.829 122 D CB -0.068 40.810 40.800 0.130 0.000 1.023 122 D HN 0.134 nan 8.370 nan 0.000 0.499 123 F N 0.769 120.732 119.950 0.023 0.000 2.686 123 F HA 0.594 5.433 4.527 0.521 0.000 0.365 123 F C 0.387 176.195 175.800 0.013 0.000 1.196 123 F CA -1.175 56.786 58.000 -0.065 0.000 1.198 123 F CB 0.412 39.251 39.000 -0.268 0.000 1.454 123 F HN -0.104 nan 8.300 nan 0.000 0.539 124 G N 1.873 110.659 108.800 -0.023 0.000 2.667 124 G HA2 0.378 4.651 3.960 0.523 0.000 0.250 124 G HA3 0.378 4.651 3.960 0.523 0.000 0.250 124 G C 0.871 175.650 174.900 -0.200 0.000 1.212 124 G CA -0.047 45.009 45.100 -0.074 0.000 0.874 124 G HN 0.825 nan 8.290 nan 0.000 0.561 125 A N 0.384 123.133 122.820 -0.118 0.000 1.908 125 A HA -0.121 4.513 4.320 0.523 0.000 0.218 125 A C 2.090 179.594 177.584 -0.134 0.000 1.181 125 A CA 2.359 54.320 52.037 -0.126 0.000 0.627 125 A CB -0.543 18.416 19.000 -0.068 0.000 0.818 125 A HN 0.720 nan 8.150 nan 0.000 0.445 126 D N 0.524 120.868 120.400 -0.094 0.000 2.117 126 D HA -0.047 4.907 4.640 0.523 0.000 0.197 126 D C 1.834 178.083 176.300 -0.085 0.000 0.987 126 D CA 1.639 55.596 54.000 -0.072 0.000 0.829 126 D CB -0.893 39.884 40.800 -0.039 0.000 0.961 126 D HN 0.395 nan 8.370 nan 0.000 0.460 127 A N 0.398 123.159 122.820 -0.099 0.000 1.902 127 A HA -0.244 4.390 4.320 0.523 0.000 0.217 127 A C 2.304 179.811 177.584 -0.129 0.000 1.181 127 A CA 1.951 53.968 52.037 -0.034 0.000 0.623 127 A CB -0.965 18.094 19.000 0.098 0.000 0.818 127 A HN 0.368 nan 8.150 nan 0.000 0.443 128 Q N -0.568 118.900 119.800 -0.554 0.000 2.084 128 Q HA -0.119 4.534 4.340 0.523 0.000 0.202 128 Q C 2.057 177.975 176.000 -0.136 0.000 0.978 128 Q CA 1.709 57.197 55.803 -0.526 0.000 0.844 128 Q CB -0.556 27.820 28.738 -0.604 0.000 0.898 128 Q HN 0.574 nan 8.270 nan 0.000 0.426 129 G N 0.349 109.075 108.800 -0.124 0.000 2.446 129 G HA2 -0.289 3.985 3.960 0.523 0.000 0.217 129 G HA3 -0.289 3.985 3.960 0.523 0.000 0.217 129 G C 1.444 176.306 174.900 -0.063 0.000 1.168 129 G CA 1.031 46.088 45.100 -0.072 0.000 0.771 129 G HN 0.514 nan 8.290 nan 0.000 0.551 130 A N 0.133 122.915 122.820 -0.064 0.000 1.873 130 A HA 0.051 4.685 4.320 0.523 0.000 0.215 130 A C 2.340 179.883 177.584 -0.068 0.000 1.186 130 A CA 2.260 54.241 52.037 -0.092 0.000 0.616 130 A CB -0.392 18.567 19.000 -0.069 0.000 0.823 130 A HN 0.386 nan 8.150 nan 0.000 0.442 131 M N 0.097 119.724 119.600 0.045 0.000 2.159 131 M HA -0.094 4.700 4.480 0.523 0.000 0.263 131 M C 1.951 178.295 176.300 0.073 0.000 1.063 131 M CA 2.393 57.756 55.300 0.105 0.000 1.110 131 M CB -1.004 31.761 32.600 0.274 0.000 1.374 131 M HN 0.363 nan 8.290 nan 0.000 0.411 132 T N 0.473 115.066 114.554 0.066 0.000 2.708 132 T HA -0.148 4.516 4.350 0.523 0.000 0.266 132 T C 1.816 176.523 174.700 0.011 0.000 1.037 132 T CA 1.662 63.795 62.100 0.055 0.000 1.146 132 T CB -0.189 68.707 68.868 0.046 0.000 0.865 132 T HN 0.436 nan 8.240 nan 0.000 0.435 133 K N 0.989 121.362 120.400 -0.046 0.000 2.063 133 K HA -0.051 4.583 4.320 0.523 0.000 0.208 133 K C 2.636 179.174 176.600 -0.103 0.000 1.048 133 K CA 1.287 57.518 56.287 -0.093 0.000 0.928 133 K CB -0.298 32.099 32.500 -0.172 0.000 0.713 133 K HN 0.296 nan 8.250 nan 0.000 0.442 134 A N 1.261 123.998 122.820 -0.137 0.000 1.898 134 A HA -0.117 4.516 4.320 0.523 0.000 0.216 134 A C 2.096 179.727 177.584 0.080 0.000 1.181 134 A CA 1.198 53.187 52.037 -0.080 0.000 0.620 134 A CB -0.534 18.426 19.000 -0.067 0.000 0.819 134 A HN 0.161 nan 8.150 nan 0.000 0.442 135 L N -0.891 120.374 121.223 0.071 0.000 2.141 135 L HA -0.160 4.494 4.340 0.523 0.000 0.209 135 L C 2.516 179.496 176.870 0.183 0.000 1.094 135 L CA 1.349 56.269 54.840 0.133 0.000 0.763 135 L CB -0.481 41.643 42.059 0.108 0.000 0.908 135 L HN 0.462 nan 8.230 nan 0.000 0.437 136 E N -0.064 120.198 120.200 0.103 0.000 2.106 136 E HA -0.234 4.430 4.350 0.523 0.000 0.192 136 E C 2.065 178.712 176.600 0.078 0.000 0.984 136 E CA 0.848 57.292 56.400 0.073 0.000 0.806 136 E CB -0.062 29.657 29.700 0.033 0.000 0.750 136 E HN 0.229 nan 8.360 nan 0.000 0.458 137 L N 0.608 121.895 121.223 0.106 0.000 2.017 137 L HA -0.152 4.501 4.340 0.523 0.000 0.208 137 L C 2.070 179.055 176.870 0.192 0.000 1.073 137 L CA 1.550 56.478 54.840 0.146 0.000 0.745 137 L CB -0.605 41.573 42.059 0.199 0.000 0.894 137 L HN 0.095 nan 8.230 nan 0.000 0.432 138 F N 0.547 120.531 119.950 0.057 0.000 2.065 138 F HA -0.286 4.577 4.527 0.559 0.000 0.298 138 F C 2.768 178.516 175.800 -0.086 0.000 1.112 138 F CA 2.303 60.269 58.000 -0.058 0.000 1.212 138 F CB -0.448 38.511 39.000 -0.068 0.000 0.975 138 F HN 0.066 nan 8.300 nan 0.000 0.476 139 R N 0.156 120.585 120.500 -0.119 0.000 2.081 139 R HA -0.218 4.435 4.340 0.523 0.000 0.235 139 R C 2.187 178.345 176.300 -0.237 0.000 1.131 139 R CA 1.802 57.746 56.100 -0.261 0.000 0.960 139 R CB -0.604 29.659 30.300 -0.063 0.000 0.856 139 R HN 0.399 nan 8.270 nan 0.000 0.436 140 N N 0.304 118.937 118.700 -0.111 0.000 2.120 140 N HA -0.150 4.904 4.740 0.523 0.000 0.188 140 N C 1.022 176.475 175.510 -0.095 0.000 1.024 140 N CA 1.828 54.829 53.050 -0.082 0.000 0.852 140 N CB -0.082 38.391 38.487 -0.023 0.000 1.003 140 N HN 0.187 nan 8.380 nan 0.000 0.424 141 D N -0.121 120.229 120.400 -0.084 0.000 2.144 141 D HA -0.041 4.912 4.640 0.523 0.000 0.200 141 D C 1.926 178.132 176.300 -0.157 0.000 0.978 141 D CA 0.577 54.541 54.000 -0.060 0.000 0.833 141 D CB -0.136 40.707 40.800 0.073 0.000 0.961 141 D HN 0.394 nan 8.370 nan 0.000 0.470 142 I N 1.078 121.449 120.570 -0.332 0.000 2.226 142 I HA -0.254 4.229 4.170 0.523 0.000 0.245 142 I C 2.420 178.338 176.117 -0.330 0.000 1.100 142 I CA 0.976 62.038 61.300 -0.396 0.000 1.374 142 I CB -0.220 37.372 38.000 -0.681 0.000 1.057 142 I HN -0.069 nan 8.210 nan 0.000 0.413 143 A N 0.781 123.409 122.820 -0.320 0.000 1.940 143 A HA -0.195 4.439 4.320 0.523 0.000 0.219 143 A C 2.530 180.092 177.584 -0.036 0.000 1.176 143 A CA 1.911 53.824 52.037 -0.207 0.000 0.631 143 A CB -0.753 18.151 19.000 -0.159 0.000 0.814 143 A HN 0.454 nan 8.150 nan 0.000 0.446 144 A N -0.317 122.481 122.820 -0.037 0.000 1.902 144 A HA -0.125 4.508 4.320 0.523 0.000 0.217 144 A C 2.075 179.688 177.584 0.050 0.000 1.181 144 A CA 1.703 53.746 52.037 0.009 0.000 0.623 144 A CB -0.300 18.701 19.000 0.001 0.000 0.818 144 A HN 0.365 nan 8.150 nan 0.000 0.443 145 K N -1.018 119.418 120.400 0.059 0.000 2.097 145 K HA -0.097 4.536 4.320 0.523 0.000 0.205 145 K C 1.773 178.494 176.600 0.201 0.000 1.050 145 K CA 1.137 57.487 56.287 0.104 0.000 0.938 145 K CB -0.656 31.898 32.500 0.091 0.000 0.718 145 K HN 0.579 nan 8.250 nan 0.000 0.442 146 Y N 1.874 122.181 120.300 0.011 0.000 2.165 146 Y HA -0.172 4.417 4.550 0.065 0.000 0.286 146 Y C 2.508 178.449 175.900 0.067 0.000 1.155 146 Y CA 1.081 59.228 58.100 0.078 0.000 1.164 146 Y CB -0.419 38.109 38.460 0.113 0.000 0.978 146 Y HN 0.075 nan 8.280 nan 0.000 0.513 147 K N 0.568 121.080 120.400 0.187 0.000 2.097 147 K HA -0.236 4.397 4.320 0.523 0.000 0.205 147 K C 2.131 178.771 176.600 0.066 0.000 1.050 147 K CA 1.559 57.904 56.287 0.097 0.000 0.938 147 K CB -0.185 32.350 32.500 0.058 0.000 0.718 147 K HN 0.400 nan 8.250 nan 0.000 0.442 148 E N 0.632 120.871 120.200 0.064 0.000 2.097 148 E HA -0.209 4.455 4.350 0.523 0.000 0.196 148 E C 1.716 178.335 176.600 0.031 0.000 1.000 148 E CA 1.336 57.760 56.400 0.039 0.000 0.804 148 E CB -0.038 29.684 29.700 0.036 0.000 0.740 148 E HN 0.368 nan 8.360 nan 0.000 0.454 149 L N -0.622 120.624 121.223 0.038 0.000 2.558 149 L HA 0.185 4.839 4.340 0.523 0.000 0.225 149 L C 1.424 178.315 176.870 0.035 0.000 1.128 149 L CA 0.332 55.181 54.840 0.014 0.000 0.868 149 L CB 0.144 42.184 42.059 -0.032 0.000 1.006 149 L HN 0.401 nan 8.230 nan 0.000 0.454 150 G N 0.659 109.489 108.800 0.049 0.000 2.198 150 G HA2 -0.351 3.922 3.960 0.523 0.000 0.260 150 G HA3 -0.351 3.922 3.960 0.523 0.000 0.260 150 G C 0.049 174.979 174.900 0.049 0.000 1.025 150 G CA -0.006 45.115 45.100 0.036 0.000 0.769 150 G HN 0.249 nan 8.290 nan 0.000 0.507 151 F N 1.221 121.108 119.950 -0.106 0.000 2.396 151 F HA 0.697 5.465 4.527 0.401 0.000 0.343 151 F C 0.364 176.106 175.800 -0.096 0.000 1.104 151 F CA -0.620 57.276 58.000 -0.174 0.000 1.161 151 F CB 1.023 39.782 39.000 -0.402 0.000 1.146 151 F HN 0.185 nan 8.300 nan 0.000 0.522 152 Q N 0.000 119.165 119.800 -1.059 0.000 2.315 152 Q HA 0.000 4.654 4.340 0.523 0.000 0.214 152 Q CA 0.000 55.310 55.803 -0.821 0.000 1.022 152 Q CB 0.000 28.509 28.738 -0.381 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481