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 1m7e_1_B DATA FIRST_RESID 32 DATA SEQUENCE MEKTDEYLLA RFKGDGVKYK AKLIGIDDVP DARGDKMSQD SMMKLKGMAA DATA SEQUENCE AGRSQGQHKQ RIWVNISLSG IKIIDEKTGV IEHEHPVNKI SFIARDVTDN DATA SEQUENCE RAFGYVCGGE GQHQFFAIKT GQQAEPLVVD LKDLFQVIYN VKKKEEDKKK 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 32 M HA 0.000 nan 4.480 nan 0.000 0.227 32 M C 0.000 176.080 176.300 -0.367 0.000 1.140 32 M CA 0.000 55.152 55.300 -0.246 0.000 0.988 32 M CB 0.000 32.517 32.600 -0.138 0.000 1.302 33 E N 1.883 121.926 120.200 -0.260 0.000 2.966 33 E HA -0.176 4.174 4.350 0.001 0.000 0.153 33 E C -1.033 175.382 176.600 -0.309 0.000 1.949 33 E CA 0.760 57.028 56.400 -0.219 0.000 0.672 33 E CB -0.897 28.720 29.700 -0.138 0.000 1.072 33 E HN 0.384 nan 8.360 nan 0.000 0.344 34 K N 2.058 122.318 120.400 -0.233 0.000 2.054 34 K HA 0.080 4.400 4.320 0.001 0.000 0.242 34 K C 0.591 177.227 176.600 0.059 0.000 1.157 34 K CA 0.471 56.717 56.287 -0.070 0.000 1.079 34 K CB -0.422 32.116 32.500 0.063 0.000 1.331 34 K HN 0.499 nan 8.250 nan 0.000 0.317 35 T N -1.607 112.992 114.554 0.076 0.000 2.882 35 T HA 0.065 4.415 4.350 0.001 0.000 0.287 35 T C 0.853 175.638 174.700 0.142 0.000 1.014 35 T CA -0.815 61.339 62.100 0.089 0.000 1.049 35 T CB 1.105 70.014 68.868 0.069 0.000 1.001 35 T HN 0.230 nan 8.240 nan 0.000 0.525 36 D N 0.875 121.340 120.400 0.107 0.000 2.133 36 D HA -0.096 4.544 4.640 0.001 0.000 0.195 36 D C 1.956 178.314 176.300 0.096 0.000 0.997 36 D CA 1.455 55.519 54.000 0.107 0.000 0.840 36 D CB -0.162 40.685 40.800 0.079 0.000 0.947 36 D HN 0.723 nan 8.370 nan 0.000 0.452 37 E N -0.459 119.791 120.200 0.083 0.000 2.051 37 E HA -0.178 4.172 4.350 0.001 0.000 0.192 37 E C 1.957 178.592 176.600 0.058 0.000 0.991 37 E CA 0.763 57.199 56.400 0.060 0.000 0.799 37 E CB -0.607 29.125 29.700 0.054 0.000 0.748 37 E HN 0.506 nan 8.360 nan 0.000 0.449 38 Y N 0.597 120.884 120.300 -0.021 0.000 2.128 38 Y HA -0.234 4.316 4.550 0.000 0.000 0.284 38 Y C 1.833 177.681 175.900 -0.087 0.000 1.154 38 Y CA 1.249 59.318 58.100 -0.052 0.000 1.149 38 Y CB -0.284 38.147 38.460 -0.048 0.000 0.976 38 Y HN 0.021 nan 8.280 nan 0.000 0.505 39 L N -0.073 121.147 121.223 -0.005 0.000 2.046 39 L HA -0.235 4.105 4.340 0.001 0.000 0.208 39 L C 2.374 179.172 176.870 -0.120 0.000 1.077 39 L CA 1.273 56.047 54.840 -0.111 0.000 0.747 39 L CB -1.303 40.870 42.059 0.190 0.000 0.896 39 L HN 0.353 nan 8.230 nan 0.000 0.432 40 L N -0.763 120.450 121.223 -0.016 0.000 2.017 40 L HA -0.163 4.177 4.340 0.001 0.000 0.208 40 L C 2.635 179.459 176.870 -0.076 0.000 1.073 40 L CA 2.104 56.952 54.840 0.013 0.000 0.745 40 L CB -1.721 40.352 42.059 0.023 0.000 0.894 40 L HN 0.309 nan 8.230 nan 0.000 0.432 41 A N -0.680 122.047 122.820 -0.155 0.000 2.019 41 A HA -0.231 4.089 4.320 0.001 0.000 0.219 41 A C 2.511 179.922 177.584 -0.288 0.000 1.164 41 A CA 1.624 53.549 52.037 -0.187 0.000 0.644 41 A CB -0.509 18.382 19.000 -0.182 0.000 0.805 41 A HN 0.398 nan 8.150 nan 0.000 0.449 42 R N -1.701 118.499 120.500 -0.500 0.000 2.075 42 R HA -0.025 4.315 4.340 0.001 0.000 0.226 42 R C 0.810 176.807 176.300 -0.506 0.000 1.114 42 R CA 1.418 57.120 56.100 -0.663 0.000 0.972 42 R CB -0.194 29.435 30.300 -1.118 0.000 0.869 42 R HN 0.447 nan 8.270 nan 0.000 0.437 43 F N 1.114 120.994 119.950 -0.117 0.000 2.727 43 F HA 0.283 4.811 4.527 0.000 0.000 0.302 43 F C 0.716 176.485 175.800 -0.051 0.000 1.097 43 F CA -0.194 57.767 58.000 -0.065 0.000 1.330 43 F CB -0.016 38.961 39.000 -0.038 0.000 1.084 43 F HN -0.232 nan 8.300 nan 0.000 0.578 44 K N 1.207 121.642 120.400 0.058 0.000 2.326 44 K HA 0.375 4.695 4.320 0.001 0.000 0.275 44 K C 1.078 177.684 176.600 0.010 0.000 1.018 44 K CA 1.092 57.396 56.287 0.028 0.000 0.962 44 K CB 0.505 32.997 32.500 -0.013 0.000 0.953 44 K HN 0.433 nan 8.250 nan 0.000 0.475 45 G N 4.894 113.701 108.800 0.011 0.000 2.565 45 G HA2 -0.343 3.617 3.960 0.001 0.000 0.295 45 G HA3 -0.343 3.617 3.960 0.001 0.000 0.295 45 G C 0.575 175.474 174.900 -0.002 0.000 1.165 45 G CA 0.460 45.558 45.100 -0.004 0.000 0.977 45 G HN 0.720 nan 8.290 nan 0.000 0.546 46 D N 2.900 123.286 120.400 -0.022 0.000 2.312 46 D HA 0.266 4.906 4.640 0.001 0.000 0.211 46 D C 1.935 178.230 176.300 -0.009 0.000 0.964 46 D CA 2.221 56.203 54.000 -0.031 0.000 0.877 46 D CB -0.461 40.300 40.800 -0.066 0.000 0.924 46 D HN 1.532 nan 8.370 nan 0.000 0.515 47 G N 0.428 109.231 108.800 0.006 0.000 2.574 47 G HA2 -0.317 3.643 3.960 0.001 0.000 0.282 47 G HA3 -0.317 3.643 3.960 0.001 0.000 0.282 47 G C 0.063 174.966 174.900 0.005 0.000 1.257 47 G CA 0.150 45.280 45.100 0.051 0.000 0.956 47 G HN 0.212 nan 8.290 nan 0.000 0.560 48 V N 0.949 120.910 119.914 0.078 0.000 2.834 48 V HA 0.728 4.848 4.120 0.001 0.000 0.313 48 V C 0.486 176.597 176.094 0.028 0.000 1.060 48 V CA 0.095 62.401 62.300 0.009 0.000 0.989 48 V CB 1.739 33.608 31.823 0.077 0.000 1.041 48 V HN 0.919 nan 8.190 nan 0.000 0.459 49 K N 1.736 122.063 120.400 -0.122 0.000 2.468 49 K HA 0.586 4.907 4.320 0.001 0.000 0.252 49 K C -2.195 174.379 176.600 -0.044 0.000 0.932 49 K CA -0.588 55.699 56.287 0.000 0.000 0.794 49 K CB 1.864 34.281 32.500 -0.138 0.000 1.241 49 K HN 0.618 nan 8.250 nan 0.000 0.428 50 Y N 1.457 121.972 120.300 0.359 0.000 2.462 50 Y HA 0.332 4.882 4.550 0.000 0.000 0.346 50 Y C -0.300 175.799 175.900 0.332 0.000 0.976 50 Y CA -0.943 57.357 58.100 0.332 0.000 1.044 50 Y CB 2.091 40.676 38.460 0.209 0.000 1.230 50 Y HN 0.440 nan 8.280 nan 0.000 0.455 51 K N 1.902 122.455 120.400 0.254 0.000 2.249 51 K HA 0.791 5.112 4.320 0.001 0.000 0.280 51 K C -0.839 175.748 176.600 -0.021 0.000 1.033 51 K CA 0.114 56.285 56.287 -0.193 0.000 0.946 51 K CB 0.560 32.870 32.500 -0.316 0.000 1.005 51 K HN 0.808 nan 8.250 nan 0.000 0.469 52 A N 3.406 126.176 122.820 -0.083 0.000 2.506 52 A HA 0.593 4.913 4.320 0.001 0.000 0.305 52 A C -1.601 175.960 177.584 -0.038 0.000 1.166 52 A CA -0.901 51.133 52.037 -0.005 0.000 0.638 52 A CB 1.012 20.063 19.000 0.086 0.000 1.336 52 A HN 0.604 nan 8.150 nan 0.000 0.493 53 K N -0.391 120.001 120.400 -0.013 0.000 2.426 53 K HA 0.573 4.893 4.320 0.001 0.000 0.251 53 K C -1.690 174.902 176.600 -0.014 0.000 0.941 53 K CA -0.792 55.486 56.287 -0.015 0.000 0.808 53 K CB 2.485 34.974 32.500 -0.017 0.000 1.265 53 K HN 0.459 nan 8.250 nan 0.000 0.432 54 L N 4.388 125.612 121.223 0.002 0.000 2.295 54 L HA 0.245 4.585 4.340 0.001 0.000 0.288 54 L C 0.596 177.443 176.870 -0.039 0.000 1.079 54 L CA 0.359 55.194 54.840 -0.007 0.000 0.830 54 L CB -0.057 42.030 42.059 0.045 0.000 1.200 54 L HN 0.744 nan 8.230 nan 0.000 0.438 55 I N 3.742 124.267 120.570 -0.075 0.000 2.252 55 I HA 0.093 4.263 4.170 0.001 0.000 0.245 55 I C 1.266 177.337 176.117 -0.075 0.000 1.102 55 I CA 1.029 62.288 61.300 -0.068 0.000 1.385 55 I CB -0.461 37.496 38.000 -0.071 0.000 1.064 55 I HN 0.786 nan 8.210 nan 0.000 0.414 56 G N 0.303 109.030 108.800 -0.122 0.000 2.321 56 G HA2 0.414 4.374 3.960 0.001 0.000 0.298 56 G HA3 0.414 4.374 3.960 0.001 0.000 0.298 56 G C -1.552 173.176 174.900 -0.288 0.000 1.385 56 G CA -0.788 44.223 45.100 -0.149 0.000 0.856 56 G HN -0.038 nan 8.290 nan 0.000 0.584 57 I N 0.483 120.862 120.570 -0.317 0.000 2.545 57 I HA 0.558 4.728 4.170 0.001 0.000 0.292 57 I C -1.359 174.597 176.117 -0.269 0.000 1.040 57 I CA -0.655 60.335 61.300 -0.517 0.000 1.068 57 I CB 2.460 40.057 38.000 -0.672 0.000 1.251 57 I HN 0.502 nan 8.210 nan 0.000 0.424 58 D N 4.044 124.322 120.400 -0.204 0.000 2.934 58 D HA 0.264 4.904 4.640 0.001 0.000 0.230 58 D C -1.243 175.037 176.300 -0.033 0.000 1.204 58 D CA -0.404 53.553 54.000 -0.072 0.000 0.873 58 D CB 1.954 42.754 40.800 -0.001 0.000 1.645 58 D HN 0.291 nan 8.370 nan 0.000 0.502 59 D N 1.647 122.033 120.400 -0.023 0.000 2.390 59 D HA 0.244 4.885 4.640 0.001 0.000 0.249 59 D C -0.379 175.936 176.300 0.025 0.000 1.144 59 D CA 0.116 54.122 54.000 0.010 0.000 0.880 59 D CB 1.727 42.530 40.800 0.006 0.000 1.182 59 D HN 0.021 nan 8.370 nan 0.000 0.451 60 V N 4.316 124.268 119.914 0.064 0.000 2.735 60 V HA 0.202 4.322 4.120 0.001 0.000 0.310 60 V C -1.413 174.724 176.094 0.072 0.000 1.061 60 V CA -1.464 60.863 62.300 0.045 0.000 0.913 60 V CB 2.569 34.424 31.823 0.052 0.000 1.005 60 V HN 0.425 nan 8.190 nan 0.000 0.428 61 P HA 0.037 nan 4.420 nan 0.000 0.221 61 P C -0.183 177.125 177.300 0.013 0.000 1.150 61 P CA 0.811 63.927 63.100 0.028 0.000 0.800 61 P CB 0.600 32.290 31.700 -0.017 0.000 0.787 62 D N -2.042 118.281 120.400 -0.128 0.000 2.559 62 D HA 0.478 5.118 4.640 0.001 0.000 0.250 62 D C 0.617 176.470 176.300 -0.745 0.000 1.135 62 D CA -0.585 53.200 54.000 -0.358 0.000 0.955 62 D CB 0.822 41.472 40.800 -0.249 0.000 1.442 62 D HN -0.238 nan 8.370 nan 0.000 0.471 63 A N 0.102 122.378 122.820 -0.906 0.000 2.072 63 A HA 0.166 4.487 4.320 0.001 0.000 0.216 63 A C 0.686 178.101 177.584 -0.282 0.000 1.156 63 A CA 1.071 52.715 52.037 -0.655 0.000 0.701 63 A CB -0.057 18.742 19.000 -0.335 0.000 0.816 63 A HN 0.395 nan 8.150 nan 0.000 0.458 64 R N -2.991 117.271 120.500 -0.397 0.000 2.869 64 R HA 0.608 4.948 4.340 0.001 0.000 0.263 64 R C -0.763 175.035 176.300 -0.836 0.000 1.066 64 R CA -0.151 55.516 56.100 -0.721 0.000 0.960 64 R CB 1.864 31.906 30.300 -0.430 0.000 1.221 64 R HN 0.585 nan 8.270 nan 0.000 0.474 65 G N 1.075 109.077 108.800 -1.331 0.000 2.944 65 G HA2 -0.060 3.900 3.960 0.001 0.000 0.471 65 G HA3 -0.060 3.900 3.960 0.001 0.000 0.471 65 G C -0.785 173.854 174.900 -0.436 0.000 1.388 65 G CA -0.752 43.951 45.100 -0.662 0.000 1.087 65 G HN 0.546 nan 8.290 nan 0.000 0.596 66 D N 0.914 121.241 120.400 -0.122 0.000 2.084 66 D HA -0.061 4.580 4.640 0.001 0.000 0.196 66 D C 2.339 178.624 176.300 -0.025 0.000 0.985 66 D CA 0.925 54.971 54.000 0.076 0.000 0.826 66 D CB 0.207 41.076 40.800 0.115 0.000 0.978 66 D HN 0.359 nan 8.370 nan 0.000 0.456 67 K N 0.613 120.973 120.400 -0.068 0.000 2.057 67 K HA -0.082 4.238 4.320 0.001 0.000 0.207 67 K C 2.072 178.593 176.600 -0.131 0.000 1.049 67 K CA 0.573 56.811 56.287 -0.082 0.000 0.931 67 K CB -0.477 31.979 32.500 -0.073 0.000 0.714 67 K HN 0.219 nan 8.250 nan 0.000 0.440 68 M N 0.422 119.919 119.600 -0.172 0.000 2.117 68 M HA -0.173 4.308 4.480 0.001 0.000 0.262 68 M C 1.848 177.963 176.300 -0.308 0.000 1.065 68 M CA 1.733 56.905 55.300 -0.213 0.000 1.114 68 M CB -0.014 32.449 32.600 -0.227 0.000 1.361 68 M HN -0.029 nan 8.290 nan 0.000 0.408 69 S N 0.352 115.857 115.700 -0.326 0.000 2.383 69 S HA -0.216 4.254 4.470 0.001 0.000 0.227 69 S C 1.717 176.011 174.600 -0.510 0.000 1.026 69 S CA 1.564 59.425 58.200 -0.565 0.000 0.981 69 S CB -0.420 62.704 63.200 -0.127 0.000 0.818 69 S HN 0.615 nan 8.310 nan 0.000 0.472 70 Q N 1.090 120.756 119.800 -0.223 0.000 2.050 70 Q HA -0.207 4.134 4.340 0.001 0.000 0.202 70 Q C 1.225 177.129 176.000 -0.159 0.000 0.980 70 Q CA 1.695 57.417 55.803 -0.135 0.000 0.840 70 Q CB -0.205 28.495 28.738 -0.063 0.000 0.898 70 Q HN 0.352 nan 8.270 nan 0.000 0.424 71 D N -0.066 120.232 120.400 -0.170 0.000 2.133 71 D HA -0.131 4.509 4.640 0.001 0.000 0.195 71 D C 2.048 178.250 176.300 -0.163 0.000 0.997 71 D CA 1.428 55.344 54.000 -0.141 0.000 0.840 71 D CB -0.272 40.450 40.800 -0.128 0.000 0.947 71 D HN 0.155 nan 8.370 nan 0.000 0.452 72 S N 0.097 115.631 115.700 -0.277 0.000 2.348 72 S HA -0.165 4.305 4.470 0.001 0.000 0.221 72 S C 1.814 176.346 174.600 -0.115 0.000 1.033 72 S CA 1.131 59.184 58.200 -0.245 0.000 1.010 72 S CB -0.208 62.714 63.200 -0.464 0.000 0.891 72 S HN 0.172 nan 8.310 nan 0.000 0.442 73 M N 1.174 120.686 119.600 -0.146 0.000 2.082 73 M HA -0.097 4.383 4.480 0.001 0.000 0.258 73 M C 1.948 178.257 176.300 0.015 0.000 1.069 73 M CA 1.713 57.057 55.300 0.074 0.000 1.102 73 M CB -0.610 32.047 32.600 0.095 0.000 1.336 73 M HN 0.202 nan 8.290 nan 0.000 0.404 74 M N -0.008 119.574 119.600 -0.029 0.000 2.080 74 M HA -0.190 4.291 4.480 0.001 0.000 0.260 74 M C 2.153 178.438 176.300 -0.024 0.000 1.068 74 M CA 1.852 57.138 55.300 -0.024 0.000 1.109 74 M CB -0.713 31.866 32.600 -0.036 0.000 1.342 74 M HN 0.325 nan 8.290 nan 0.000 0.405 75 K N -0.077 120.302 120.400 -0.035 0.000 2.057 75 K HA -0.153 4.167 4.320 0.001 0.000 0.207 75 K C 1.847 178.434 176.600 -0.021 0.000 1.049 75 K CA 1.377 57.645 56.287 -0.031 0.000 0.931 75 K CB -0.295 32.181 32.500 -0.040 0.000 0.714 75 K HN 0.342 nan 8.250 nan 0.000 0.440 76 L N 0.792 122.009 121.223 -0.010 0.000 2.046 76 L HA -0.167 4.174 4.340 0.001 0.000 0.208 76 L C 2.488 179.349 176.870 -0.014 0.000 1.077 76 L CA 1.365 56.200 54.840 -0.009 0.000 0.747 76 L CB -0.284 41.782 42.059 0.012 0.000 0.896 76 L HN 0.135 nan 8.230 nan 0.000 0.432 77 K N -0.078 120.318 120.400 -0.007 0.000 2.148 77 K HA -0.079 4.241 4.320 0.001 0.000 0.204 77 K C 2.139 178.728 176.600 -0.019 0.000 1.050 77 K CA 1.046 57.325 56.287 -0.014 0.000 0.942 77 K CB -0.332 32.164 32.500 -0.006 0.000 0.724 77 K HN 0.385 nan 8.250 nan 0.000 0.446 78 G N 1.242 110.031 108.800 -0.018 0.000 2.421 78 G HA2 -0.252 3.709 3.960 0.001 0.000 0.216 78 G HA3 -0.252 3.709 3.960 0.001 0.000 0.216 78 G C 1.475 176.362 174.900 -0.020 0.000 1.171 78 G CA 0.688 45.777 45.100 -0.019 0.000 0.775 78 G HN 0.124 nan 8.290 nan 0.000 0.543 79 M N 0.825 120.413 119.600 -0.021 0.000 2.086 79 M HA 0.036 4.516 4.480 0.001 0.000 0.261 79 M C 3.044 179.331 176.300 -0.022 0.000 1.067 79 M CA 1.413 56.701 55.300 -0.021 0.000 1.116 79 M CB -0.219 32.367 32.600 -0.022 0.000 1.348 79 M HN 0.290 nan 8.290 nan 0.000 0.407 80 A N 0.368 123.172 122.820 -0.027 0.000 1.978 80 A HA -0.073 4.247 4.320 0.001 0.000 0.220 80 A C 2.350 179.909 177.584 -0.042 0.000 1.170 80 A CA 1.924 53.940 52.037 -0.034 0.000 0.636 80 A CB -0.894 18.081 19.000 -0.040 0.000 0.810 80 A HN 0.510 nan 8.150 nan 0.000 0.448 81 A N -0.117 122.681 122.820 -0.037 0.000 1.873 81 A HA 0.199 4.519 4.320 0.001 0.000 0.215 81 A C 2.518 180.085 177.584 -0.030 0.000 1.186 81 A CA 1.946 53.959 52.037 -0.039 0.000 0.616 81 A CB -1.066 17.916 19.000 -0.031 0.000 0.823 81 A HN 1.074 nan 8.150 nan 0.000 0.442 82 A N -0.444 122.363 122.820 -0.021 0.000 1.940 82 A HA 0.075 4.396 4.320 0.001 0.000 0.219 82 A C 2.371 179.950 177.584 -0.009 0.000 1.176 82 A CA 2.031 54.060 52.037 -0.013 0.000 0.631 82 A CB -1.333 17.661 19.000 -0.011 0.000 0.814 82 A HN 0.720 nan 8.150 nan 0.000 0.446 83 G N -0.950 107.844 108.800 -0.010 0.000 2.402 83 G HA2 -0.220 3.741 3.960 0.001 0.000 0.216 83 G HA3 -0.220 3.741 3.960 0.001 0.000 0.216 83 G C 1.732 176.638 174.900 0.009 0.000 1.162 83 G CA 0.904 46.005 45.100 0.002 0.000 0.777 83 G HN 0.532 nan 8.290 nan 0.000 0.539 84 R N 0.770 121.254 120.500 -0.025 0.000 2.120 84 R HA -0.100 4.240 4.340 0.001 0.000 0.234 84 R C 2.790 179.087 176.300 -0.004 0.000 1.123 84 R CA 1.580 57.650 56.100 -0.051 0.000 0.975 84 R CB -0.204 30.012 30.300 -0.140 0.000 0.866 84 R HN 0.488 nan 8.270 nan 0.000 0.446 85 S N -0.411 115.285 115.700 -0.006 0.000 2.603 85 S HA -0.033 4.437 4.470 0.001 0.000 0.229 85 S C 1.001 175.612 174.600 0.018 0.000 0.972 85 S CA 0.494 58.696 58.200 0.005 0.000 0.935 85 S CB 0.362 63.561 63.200 -0.002 0.000 0.769 85 S HN 0.264 nan 8.310 nan 0.000 0.536 86 Q N 0.208 120.024 119.800 0.027 0.000 2.141 86 Q HA 0.315 4.655 4.340 0.001 0.000 0.248 86 Q C 0.939 176.969 176.000 0.050 0.000 0.834 86 Q CA 0.355 56.177 55.803 0.031 0.000 1.096 86 Q CB 0.542 29.293 28.738 0.022 0.000 1.189 86 Q HN 0.690 nan 8.270 nan 0.000 0.471 87 G N 1.543 110.393 108.800 0.083 0.000 2.153 87 G HA2 -0.232 3.728 3.960 0.001 0.000 0.252 87 G HA3 -0.232 3.728 3.960 0.001 0.000 0.252 87 G C 0.050 175.044 174.900 0.156 0.000 0.994 87 G CA 0.131 45.300 45.100 0.116 0.000 0.698 87 G HN 0.215 nan 8.290 nan 0.000 0.521 88 Q N 0.379 120.285 119.800 0.177 0.000 2.325 88 Q HA 0.552 4.892 4.340 0.001 0.000 0.262 88 Q C -0.298 175.867 176.000 0.275 0.000 0.968 88 Q CA -0.398 55.508 55.803 0.172 0.000 0.877 88 Q CB 1.364 30.148 28.738 0.077 0.000 1.253 88 Q HN 0.569 nan 8.270 nan 0.000 0.448 89 H N 0.315 119.381 119.070 -0.006 0.000 2.525 89 H HA 0.361 4.917 4.556 0.000 0.000 0.340 89 H C -0.121 175.202 175.328 -0.009 0.000 1.168 89 H CA -0.583 55.459 56.048 -0.009 0.000 1.247 89 H CB 0.995 30.751 29.762 -0.010 0.000 1.568 89 H HN 0.227 nan 8.280 nan 0.000 0.536 90 K N 0.973 121.418 120.400 0.076 0.000 2.355 90 K HA 0.040 4.360 4.320 0.001 0.000 0.270 90 K C 0.206 176.836 176.600 0.050 0.000 1.003 90 K CA -0.324 55.984 56.287 0.035 0.000 0.957 90 K CB 0.670 33.167 32.500 -0.004 0.000 0.939 90 K HN 0.533 nan 8.250 nan 0.000 0.482 91 Q N 2.958 122.780 119.800 0.037 0.000 2.274 91 Q HA -0.045 4.295 4.340 0.001 0.000 0.280 91 Q C -0.599 175.412 176.000 0.018 0.000 1.047 91 Q CA -0.105 55.719 55.803 0.035 0.000 0.907 91 Q CB 0.629 29.395 28.738 0.047 0.000 1.171 91 Q HN 0.312 nan 8.270 nan 0.000 0.381 92 R N 5.238 125.738 120.500 -0.001 0.000 2.347 92 R HA 0.310 4.650 4.340 0.001 0.000 0.304 92 R C 0.166 176.427 176.300 -0.064 0.000 1.072 92 R CA 0.091 56.161 56.100 -0.049 0.000 0.980 92 R CB -0.178 30.080 30.300 -0.070 0.000 0.986 92 R HN 0.663 nan 8.270 nan 0.000 0.448 93 I N -1.858 118.654 120.570 -0.097 0.000 3.343 93 I HA 0.596 4.766 4.170 0.001 0.000 0.315 93 I C -1.292 174.732 176.117 -0.155 0.000 1.153 93 I CA -1.529 59.741 61.300 -0.051 0.000 0.952 93 I CB 2.040 40.086 38.000 0.077 0.000 1.287 93 I HN 0.373 nan 8.210 nan 0.000 0.472 94 W N 1.603 122.961 121.300 0.098 0.000 2.600 94 W HA 0.658 5.319 4.660 0.001 0.000 0.325 94 W C -1.109 175.489 176.519 0.132 0.000 1.034 94 W CA -0.887 56.523 57.345 0.107 0.000 1.226 94 W CB 2.153 31.658 29.460 0.076 0.000 1.379 94 W HN 0.128 nan 8.180 nan 0.000 0.466 95 V N 4.891 125.069 119.914 0.440 0.000 2.333 95 V HA 0.175 4.295 4.120 0.001 0.000 0.274 95 V C -0.014 176.295 176.094 0.358 0.000 1.028 95 V CA -0.804 61.707 62.300 0.351 0.000 0.851 95 V CB 0.691 32.720 31.823 0.344 0.000 1.000 95 V HN 0.477 nan 8.190 nan 0.000 0.456 96 N N 6.130 124.977 118.700 0.245 0.000 2.425 96 N HA 0.450 5.191 4.740 0.001 0.000 0.268 96 N C -1.038 174.550 175.510 0.131 0.000 0.991 96 N CA -0.381 52.773 53.050 0.172 0.000 0.931 96 N CB 1.347 39.889 38.487 0.092 0.000 1.130 96 N HN 0.565 nan 8.380 nan 0.000 0.493 97 I N 2.555 123.220 120.570 0.158 0.000 2.362 97 I HA 0.254 4.425 4.170 0.001 0.000 0.289 97 I C 0.192 176.392 176.117 0.137 0.000 0.994 97 I CA -0.410 60.951 61.300 0.102 0.000 1.158 97 I CB 1.454 39.529 38.000 0.125 0.000 1.315 97 I HN 0.538 nan 8.210 nan 0.000 0.451 98 S N 5.092 120.818 115.700 0.045 0.000 2.752 98 S HA 0.425 4.895 4.470 0.001 0.000 0.284 98 S C 0.219 174.820 174.600 0.002 0.000 1.189 98 S CA -0.780 57.477 58.200 0.095 0.000 0.835 98 S CB 1.330 64.578 63.200 0.080 0.000 1.192 98 S HN 0.307 nan 8.310 nan 0.000 0.506 99 L N 1.641 122.897 121.223 0.055 0.000 2.261 99 L HA 0.080 4.421 4.340 0.001 0.000 0.216 99 L C 2.452 179.329 176.870 0.011 0.000 1.114 99 L CA 1.598 56.455 54.840 0.028 0.000 0.777 99 L CB -1.653 40.440 42.059 0.056 0.000 0.910 99 L HN 0.806 nan 8.230 nan 0.000 0.440 100 S N -0.884 114.823 115.700 0.011 0.000 2.561 100 S HA 0.312 4.783 4.470 0.001 0.000 0.225 100 S C 1.254 175.854 174.600 0.000 0.000 0.977 100 S CA 0.586 58.790 58.200 0.005 0.000 0.926 100 S CB -0.058 63.144 63.200 0.004 0.000 0.769 100 S HN 0.690 nan 8.310 nan 0.000 0.533 101 G N 1.180 109.975 108.800 -0.009 0.000 2.516 101 G HA2 -0.163 3.797 3.960 0.001 0.000 0.220 101 G HA3 -0.163 3.797 3.960 0.001 0.000 0.220 101 G C -0.746 174.133 174.900 -0.035 0.000 1.165 101 G CA -0.592 44.503 45.100 -0.009 0.000 1.013 101 G HN 0.296 nan 8.290 nan 0.000 0.590 102 I N 1.265 121.808 120.570 -0.044 0.000 2.404 102 I HA 0.498 4.668 4.170 0.001 0.000 0.293 102 I C 0.074 176.164 176.117 -0.045 0.000 0.992 102 I CA -0.583 60.684 61.300 -0.055 0.000 1.149 102 I CB 1.903 39.810 38.000 -0.155 0.000 1.315 102 I HN 0.329 nan 8.210 nan 0.000 0.446 103 K N 6.368 126.772 120.400 0.006 0.000 2.323 103 K HA 0.550 4.871 4.320 0.001 0.000 0.259 103 K C -1.144 175.509 176.600 0.088 0.000 0.947 103 K CA -0.755 55.538 56.287 0.010 0.000 0.819 103 K CB 2.161 34.673 32.500 0.021 0.000 1.109 103 K HN 0.358 nan 8.250 nan 0.000 0.429 104 I N 5.415 126.046 120.570 0.101 0.000 2.312 104 I HA 0.350 4.520 4.170 0.001 0.000 0.290 104 I C 0.016 176.238 176.117 0.174 0.000 1.008 104 I CA -0.487 60.930 61.300 0.195 0.000 1.226 104 I CB 0.497 38.677 38.000 0.301 0.000 1.371 104 I HN 0.504 nan 8.210 nan 0.000 0.468 105 I N 4.350 125.048 120.570 0.214 0.000 2.530 105 I HA 0.243 4.413 4.170 0.001 0.000 0.297 105 I C -0.019 176.233 176.117 0.225 0.000 1.011 105 I CA -0.874 60.550 61.300 0.205 0.000 1.107 105 I CB 2.351 40.494 38.000 0.238 0.000 1.285 105 I HN 0.442 nan 8.210 nan 0.000 0.436 106 D N 4.011 124.508 120.400 0.162 0.000 2.383 106 D HA -0.021 4.620 4.640 0.001 0.000 0.252 106 D C 1.095 177.500 176.300 0.174 0.000 1.166 106 D CA 0.226 54.303 54.000 0.127 0.000 0.879 106 D CB 1.090 41.941 40.800 0.083 0.000 1.164 106 D HN 0.612 nan 8.370 nan 0.000 0.462 107 E N 3.042 123.299 120.200 0.095 0.000 2.110 107 E HA -0.235 4.116 4.350 0.001 0.000 0.193 107 E C 1.287 177.968 176.600 0.136 0.000 0.988 107 E CA 0.756 57.206 56.400 0.083 0.000 0.804 107 E CB 0.278 29.867 29.700 -0.185 0.000 0.745 107 E HN 0.286 nan 8.360 nan 0.000 0.458 108 K N -0.006 120.441 120.400 0.077 0.000 1.991 108 K HA -0.077 4.244 4.320 0.001 0.000 0.207 108 K C 2.358 179.004 176.600 0.076 0.000 1.045 108 K CA 1.944 58.271 56.287 0.067 0.000 0.937 108 K CB -0.571 31.951 32.500 0.037 0.000 0.720 108 K HN 0.316 nan 8.250 nan 0.000 0.438 109 T N -3.415 111.182 114.554 0.071 0.000 3.035 109 T HA 0.120 4.470 4.350 0.001 0.000 0.259 109 T C 1.359 176.100 174.700 0.068 0.000 1.078 109 T CA 1.098 63.233 62.100 0.058 0.000 1.132 109 T CB 0.084 68.977 68.868 0.042 0.000 0.900 109 T HN 0.355 nan 8.240 nan 0.000 0.480 110 G N 0.819 109.680 108.800 0.101 0.000 2.143 110 G HA2 -0.213 3.747 3.960 0.001 0.000 0.249 110 G HA3 -0.213 3.747 3.960 0.001 0.000 0.249 110 G C 0.056 174.994 174.900 0.064 0.000 0.981 110 G CA -0.027 45.131 45.100 0.097 0.000 0.665 110 G HN 0.723 nan 8.290 nan 0.000 0.528 111 V N 1.879 121.826 119.914 0.056 0.000 2.555 111 V HA 0.310 4.431 4.120 0.001 0.000 0.286 111 V C 1.307 177.419 176.094 0.030 0.000 1.044 111 V CA -0.188 62.130 62.300 0.030 0.000 1.026 111 V CB 1.334 33.167 31.823 0.017 0.000 0.981 111 V HN 0.307 nan 8.190 nan 0.000 0.480 112 I N 4.386 124.961 120.570 0.008 0.000 2.329 112 I HA 0.109 4.280 4.170 0.001 0.000 0.295 112 I C 1.218 177.306 176.117 -0.048 0.000 1.109 112 I CA -0.027 61.273 61.300 -0.000 0.000 1.297 112 I CB 0.614 38.608 38.000 -0.010 0.000 1.433 112 I HN 0.693 nan 8.210 nan 0.000 0.509 113 E N 4.478 124.642 120.200 -0.059 0.000 2.047 113 E HA -0.029 4.321 4.350 0.001 0.000 0.191 113 E C 0.049 176.356 176.600 -0.489 0.000 0.987 113 E CA 1.507 57.767 56.400 -0.233 0.000 0.799 113 E CB 0.273 29.896 29.700 -0.128 0.000 0.752 113 E HN 0.491 nan 8.360 nan 0.000 0.449 114 H N -1.416 117.637 119.070 -0.027 0.000 2.961 114 H HA 0.449 5.006 4.556 0.000 0.000 0.371 114 H C -0.879 174.258 175.328 -0.318 0.000 1.190 114 H CA -0.657 55.289 56.048 -0.169 0.000 1.138 114 H CB 1.706 31.340 29.762 -0.214 0.000 1.816 114 H HN -0.021 nan 8.280 nan 0.000 0.551 115 E N 1.418 121.430 120.200 -0.313 0.000 2.278 115 E HA 0.272 4.622 4.350 0.001 0.000 0.272 115 E C -1.576 174.822 176.600 -0.337 0.000 0.890 115 E CA -0.581 55.652 56.400 -0.278 0.000 0.770 115 E CB 1.611 31.250 29.700 -0.102 0.000 1.212 115 E HN 0.669 nan 8.360 nan 0.000 0.415 116 H N 3.826 122.882 119.070 -0.024 0.000 2.800 116 H HA 0.328 4.884 4.556 0.000 0.000 0.322 116 H C -2.435 172.870 175.328 -0.038 0.000 0.979 116 H CA -2.128 53.898 56.048 -0.037 0.000 1.277 116 H CB 1.467 31.182 29.762 -0.077 0.000 1.484 116 H HN 0.245 nan 8.280 nan 0.000 0.512 117 P HA -0.092 nan 4.420 nan 0.000 0.269 117 P C 1.055 178.366 177.300 0.019 0.000 1.209 117 P CA -0.130 62.992 63.100 0.036 0.000 0.776 117 P CB 1.165 32.881 31.700 0.027 0.000 0.876 118 V N 2.446 122.362 119.914 0.002 0.000 2.317 118 V HA -0.305 3.815 4.120 0.001 0.000 0.251 118 V C 1.672 177.675 176.094 -0.152 0.000 1.065 118 V CA 2.676 64.952 62.300 -0.040 0.000 1.049 118 V CB -1.643 30.173 31.823 -0.011 0.000 0.651 118 V HN 0.725 nan 8.190 nan 0.000 0.450 119 N N -0.464 118.183 118.700 -0.088 0.000 2.575 119 N HA -0.080 4.660 4.740 0.001 0.000 0.192 119 N C 1.184 176.660 175.510 -0.057 0.000 1.200 119 N CA 0.524 53.521 53.050 -0.088 0.000 0.897 119 N CB 0.018 38.480 38.487 -0.042 0.000 0.990 119 N HN 0.275 nan 8.380 nan 0.000 0.449 120 K N 0.041 120.417 120.400 -0.040 0.000 2.402 120 K HA 0.283 4.604 4.320 0.001 0.000 0.203 120 K C -0.168 176.439 176.600 0.013 0.000 1.077 120 K CA -0.093 56.197 56.287 0.005 0.000 1.051 120 K CB 1.042 33.568 32.500 0.043 0.000 0.907 120 K HN 0.291 nan 8.250 nan 0.000 0.554 121 I N 2.479 123.028 120.570 -0.036 0.000 2.291 121 I HA 0.025 4.196 4.170 0.001 0.000 0.290 121 I C 1.269 177.369 176.117 -0.029 0.000 1.050 121 I CA -0.133 61.181 61.300 0.024 0.000 1.245 121 I CB 1.375 39.414 38.000 0.067 0.000 1.405 121 I HN -0.030 nan 8.210 nan 0.000 0.478 122 S N 5.787 121.555 115.700 0.114 0.000 2.456 122 S HA 0.146 4.616 4.470 0.001 0.000 0.224 122 S C 0.150 174.912 174.600 0.271 0.000 1.035 122 S CA 0.159 58.432 58.200 0.122 0.000 0.940 122 S CB 0.199 63.488 63.200 0.148 0.000 0.799 122 S HN 0.473 nan 8.310 nan 0.000 0.508 123 F N 0.574 120.622 119.950 0.163 0.000 2.581 123 F HA 0.635 5.162 4.527 0.000 0.000 0.311 123 F C -1.766 174.217 175.800 0.305 0.000 1.113 123 F CA -1.446 56.675 58.000 0.202 0.000 0.935 123 F CB 1.519 40.607 39.000 0.146 0.000 1.232 123 F HN -0.048 nan 8.300 nan 0.000 0.445 124 I N 5.134 125.538 120.570 -0.277 0.000 2.355 124 I HA 0.575 4.746 4.170 0.001 0.000 0.288 124 I C -0.419 175.469 176.117 -0.382 0.000 0.999 124 I CA -0.701 60.540 61.300 -0.099 0.000 1.163 124 I CB 1.517 39.452 38.000 -0.108 0.000 1.316 124 I HN 0.736 nan 8.210 nan 0.000 0.454 125 A N 6.578 129.465 122.820 0.112 0.000 2.292 125 A HA 0.677 4.997 4.320 0.001 0.000 0.319 125 A C -0.239 177.492 177.584 0.244 0.000 1.206 125 A CA -0.550 51.626 52.037 0.232 0.000 0.835 125 A CB 0.769 20.140 19.000 0.619 0.000 1.164 125 A HN 0.751 nan 8.150 nan 0.000 0.505 126 R N 1.371 121.958 120.500 0.145 0.000 2.349 126 R HA 0.365 4.705 4.340 0.001 0.000 0.299 126 R C -1.076 175.319 176.300 0.158 0.000 1.027 126 R CA -0.262 55.916 56.100 0.131 0.000 0.958 126 R CB 0.842 31.171 30.300 0.049 0.000 1.047 126 R HN 0.682 nan 8.270 nan 0.000 0.468 127 D N 4.176 124.673 120.400 0.161 0.000 2.467 127 D HA 0.031 4.671 4.640 0.001 0.000 0.220 127 D C 0.970 177.321 176.300 0.085 0.000 1.103 127 D CA -0.456 53.621 54.000 0.129 0.000 0.886 127 D CB 1.337 42.220 40.800 0.138 0.000 1.025 127 D HN 0.377 nan 8.370 nan 0.000 0.514 128 V N 2.151 122.105 119.914 0.066 0.000 3.241 128 V HA -0.094 4.026 4.120 0.001 0.000 0.269 128 V C 1.565 177.681 176.094 0.037 0.000 1.151 128 V CA 1.955 64.282 62.300 0.046 0.000 1.158 128 V CB -1.271 30.574 31.823 0.037 0.000 0.764 128 V HN 0.623 nan 8.190 nan 0.000 0.508 129 T N -3.918 110.659 114.554 0.039 0.000 3.081 129 T HA 0.161 4.511 4.350 0.001 0.000 0.250 129 T C 0.423 175.142 174.700 0.031 0.000 1.100 129 T CA 0.522 62.639 62.100 0.029 0.000 1.038 129 T CB 0.020 68.902 68.868 0.023 0.000 0.962 129 T HN 0.546 nan 8.240 nan 0.000 0.516 130 D N 0.143 120.569 120.400 0.042 0.000 2.936 130 D HA 0.336 4.976 4.640 0.001 0.000 0.238 130 D C -0.309 176.022 176.300 0.052 0.000 1.248 130 D CA -0.588 53.438 54.000 0.043 0.000 0.903 130 D CB 1.631 42.459 40.800 0.047 0.000 1.544 130 D HN 0.036 nan 8.370 nan 0.000 0.543 131 N N 1.269 119.995 118.700 0.042 0.000 2.467 131 N HA 0.067 4.807 4.740 0.001 0.000 0.184 131 N C 0.527 176.069 175.510 0.054 0.000 1.106 131 N CA 0.364 53.440 53.050 0.042 0.000 0.892 131 N CB 0.598 39.103 38.487 0.030 0.000 0.969 131 N HN 0.083 nan 8.380 nan 0.000 0.454 132 R N 0.297 120.834 120.500 0.061 0.000 2.748 132 R HA 0.460 4.801 4.340 0.001 0.000 0.395 132 R C -1.114 175.241 176.300 0.093 0.000 1.128 132 R CA -0.196 55.947 56.100 0.073 0.000 1.042 132 R CB 1.223 31.554 30.300 0.051 0.000 1.392 132 R HN -0.024 nan 8.270 nan 0.000 0.582 133 A N 0.963 123.859 122.820 0.127 0.000 2.594 133 A HA 0.765 5.085 4.320 0.001 0.000 0.295 133 A C -1.262 176.465 177.584 0.238 0.000 1.071 133 A CA -0.761 51.349 52.037 0.122 0.000 0.685 133 A CB 1.323 20.358 19.000 0.059 0.000 1.285 133 A HN 0.296 nan 8.150 nan 0.000 0.405 134 F N -0.864 119.110 119.950 0.041 0.000 2.858 134 F HA 0.866 5.393 4.527 0.000 0.000 0.319 134 F C -0.194 175.638 175.800 0.053 0.000 1.166 134 F CA -0.171 57.867 58.000 0.063 0.000 0.899 134 F CB 0.718 39.731 39.000 0.021 0.000 1.332 134 F HN 1.379 nan 8.300 nan 0.000 0.461 135 G N -0.112 108.702 108.800 0.024 0.000 2.682 135 G HA2 0.648 4.609 3.960 0.001 0.000 0.290 135 G HA3 0.648 4.609 3.960 0.001 0.000 0.290 135 G C -2.562 172.371 174.900 0.055 0.000 1.425 135 G CA -0.553 44.299 45.100 -0.414 0.000 0.807 135 G HN 1.549 nan 8.290 nan 0.000 0.482 136 Y N -2.016 118.124 120.300 -0.267 0.000 2.581 136 Y HA 0.747 5.297 4.550 0.001 0.000 0.337 136 Y C -1.065 174.909 175.900 0.124 0.000 1.108 136 Y CA -1.600 56.555 58.100 0.092 0.000 1.033 136 Y CB 1.288 39.822 38.460 0.123 0.000 1.318 136 Y HN 0.464 nan 8.280 nan 0.000 0.459 137 V N 2.714 122.920 119.914 0.486 0.000 2.472 137 V HA 0.711 4.831 4.120 0.001 0.000 0.290 137 V C 0.129 176.428 176.094 0.340 0.000 1.037 137 V CA -0.501 62.036 62.300 0.394 0.000 0.908 137 V CB 0.857 32.915 31.823 0.391 0.000 0.985 137 V HN 1.215 nan 8.190 nan 0.000 0.454 138 C N 1.546 120.985 119.300 0.232 0.000 3.241 138 C HA 1.076 5.536 4.460 0.001 0.000 0.312 138 C C 0.097 175.151 174.990 0.106 0.000 1.350 138 C CA -0.242 58.844 59.018 0.113 0.000 1.415 138 C CB 1.054 28.701 27.740 -0.154 0.000 1.770 138 C HN 1.993 nan 8.230 nan 0.000 0.466 139 G N -0.021 108.818 108.800 0.065 0.000 2.392 139 G HA2 0.516 4.476 3.960 0.001 0.000 0.677 139 G HA3 0.516 4.476 3.960 0.001 0.000 0.677 139 G C -0.251 174.631 174.900 -0.029 0.000 1.334 139 G CA 0.051 45.166 45.100 0.024 0.000 0.961 139 G HN 2.167 nan 8.290 nan 0.000 0.616 140 G N -0.876 107.876 108.800 -0.080 0.000 2.621 140 G HA2 0.540 4.500 3.960 0.001 0.000 0.271 140 G HA3 0.540 4.500 3.960 0.001 0.000 0.271 140 G C 0.198 174.946 174.900 -0.254 0.000 1.236 140 G CA -0.183 44.861 45.100 -0.092 0.000 0.958 140 G HN 0.799 nan 8.290 nan 0.000 0.512 141 E N -0.239 119.883 120.200 -0.129 0.000 2.415 141 E HA 0.282 4.633 4.350 0.001 0.000 0.263 141 E C 1.130 177.614 176.600 -0.194 0.000 0.995 141 E CA 0.924 57.260 56.400 -0.106 0.000 0.915 141 E CB 0.609 30.330 29.700 0.034 0.000 0.951 141 E HN 1.013 nan 8.360 nan 0.000 0.449 142 G N 3.274 111.944 108.800 -0.216 0.000 2.179 142 G HA2 -0.319 3.641 3.960 0.001 0.000 0.260 142 G HA3 -0.319 3.641 3.960 0.001 0.000 0.260 142 G C 0.264 175.063 174.900 -0.168 0.000 0.977 142 G CA 0.554 45.596 45.100 -0.097 0.000 0.641 142 G HN 0.600 nan 8.290 nan 0.000 0.533 143 Q N 0.188 119.752 119.800 -0.392 0.000 2.805 143 Q HA 0.366 4.706 4.340 0.001 0.000 0.360 143 Q C -0.586 175.270 176.000 -0.240 0.000 0.832 143 Q CA -0.810 54.865 55.803 -0.214 0.000 1.020 143 Q CB 0.486 29.152 28.738 -0.121 0.000 1.444 143 Q HN 0.573 nan 8.270 nan 0.000 0.391 144 H N 1.161 120.257 119.070 0.044 0.000 2.525 144 H HA 0.379 4.936 4.556 0.000 0.000 0.339 144 H C -0.448 174.923 175.328 0.072 0.000 1.109 144 H CA -0.056 56.029 56.048 0.062 0.000 1.352 144 H CB 1.344 31.139 29.762 0.054 0.000 1.461 144 H HN 0.433 nan 8.280 nan 0.000 0.533 145 Q N 1.611 121.545 119.800 0.222 0.000 2.372 145 Q HA 0.264 4.604 4.340 0.001 0.000 0.273 145 Q C -1.269 174.851 176.000 0.200 0.000 1.078 145 Q CA -0.827 55.069 55.803 0.155 0.000 0.806 145 Q CB 2.880 31.699 28.738 0.136 0.000 1.332 145 Q HN 0.431 nan 8.270 nan 0.000 0.435 146 F N 2.422 122.328 119.950 -0.073 0.000 2.404 146 F HA 0.473 5.001 4.527 0.000 0.000 0.354 146 F C -1.413 174.208 175.800 -0.297 0.000 1.122 146 F CA -0.801 57.142 58.000 -0.096 0.000 1.080 146 F CB 0.479 39.431 39.000 -0.081 0.000 1.131 146 F HN 0.399 nan 8.300 nan 0.000 0.471 147 F N 5.335 124.615 119.950 -1.118 0.000 2.371 147 F HA 0.582 5.109 4.527 0.001 0.000 0.363 147 F C 0.401 175.453 175.800 -1.246 0.000 1.122 147 F CA -0.692 56.679 58.000 -1.048 0.000 1.129 147 F CB 0.931 39.192 39.000 -1.231 0.000 1.173 147 F HN 0.598 nan 8.300 nan 0.000 0.489 148 A N 5.964 128.363 122.820 -0.701 0.000 2.290 148 A HA 0.790 5.110 4.320 0.001 0.000 0.310 148 A C -0.462 176.895 177.584 -0.379 0.000 1.202 148 A CA -0.442 51.294 52.037 -0.500 0.000 0.837 148 A CB 0.239 19.169 19.000 -0.117 0.000 1.139 148 A HN 0.734 nan 8.150 nan 0.000 0.509 149 I N 2.114 122.398 120.570 -0.476 0.000 2.545 149 I HA 0.346 4.516 4.170 0.001 0.000 0.292 149 I C -0.141 175.836 176.117 -0.233 0.000 1.040 149 I CA -0.784 60.285 61.300 -0.386 0.000 1.068 149 I CB 2.233 39.875 38.000 -0.597 0.000 1.251 149 I HN 0.449 nan 8.210 nan 0.000 0.424 150 K N 5.071 125.413 120.400 -0.096 0.000 2.334 150 K HA 0.325 4.645 4.320 0.001 0.000 0.265 150 K C -0.448 176.168 176.600 0.026 0.000 1.039 150 K CA -0.352 55.922 56.287 -0.021 0.000 0.920 150 K CB 1.365 33.852 32.500 -0.023 0.000 1.160 150 K HN 0.779 nan 8.250 nan 0.000 0.451 151 T N -0.161 114.444 114.554 0.085 0.000 2.918 151 T HA 0.170 4.520 4.350 0.001 0.000 0.302 151 T C 1.491 176.235 174.700 0.074 0.000 1.045 151 T CA -0.393 61.776 62.100 0.116 0.000 1.114 151 T CB 1.437 70.399 68.868 0.156 0.000 0.965 151 T HN 0.554 nan 8.240 nan 0.000 0.540 152 G N 1.178 110.020 108.800 0.070 0.000 2.422 152 G HA2 0.018 3.978 3.960 0.001 0.000 0.218 152 G HA3 0.018 3.978 3.960 0.001 0.000 0.218 152 G C 0.812 175.746 174.900 0.058 0.000 1.140 152 G CA 0.490 45.615 45.100 0.041 0.000 0.775 152 G HN 0.632 nan 8.290 nan 0.000 0.545 153 Q N -0.842 119.012 119.800 0.090 0.000 3.207 153 Q HA 0.340 4.681 4.340 0.001 0.000 0.224 153 Q C -0.083 175.963 176.000 0.077 0.000 1.062 153 Q CA -0.652 55.203 55.803 0.086 0.000 0.789 153 Q CB -0.177 28.631 28.738 0.117 0.000 2.631 153 Q HN 0.109 nan 8.270 nan 0.000 0.409 154 Q N 0.108 119.949 119.800 0.068 0.000 2.392 154 Q HA 0.265 4.605 4.340 0.001 0.000 0.262 154 Q C 0.464 176.477 176.000 0.022 0.000 1.003 154 Q CA 0.259 56.089 55.803 0.044 0.000 0.888 154 Q CB 0.878 29.636 28.738 0.032 0.000 1.260 154 Q HN 0.743 nan 8.270 nan 0.000 0.435 155 A N 2.259 125.091 122.820 0.020 0.000 1.935 155 A HA -0.141 4.179 4.320 0.001 0.000 0.214 155 A C 1.848 179.330 177.584 -0.170 0.000 1.178 155 A CA 1.178 53.205 52.037 -0.015 0.000 0.640 155 A CB -0.142 18.937 19.000 0.132 0.000 0.825 155 A HN 0.737 nan 8.150 nan 0.000 0.447 156 E N 0.821 120.961 120.200 -0.101 0.000 2.048 156 E HA -0.181 4.170 4.350 0.001 0.000 0.202 156 E C -0.523 175.979 176.600 -0.163 0.000 1.021 156 E CA 2.467 58.793 56.400 -0.123 0.000 0.825 156 E CB -0.963 28.702 29.700 -0.058 0.000 0.756 156 E HN 0.482 nan 8.360 nan 0.000 0.454 157 P HA -0.173 nan 4.420 nan 0.000 0.218 157 P C 1.451 178.628 177.300 -0.206 0.000 1.146 157 P CA 0.965 64.020 63.100 -0.075 0.000 0.813 157 P CB 0.059 31.786 31.700 0.045 0.000 0.778 158 L N -0.177 120.773 121.223 -0.454 0.000 2.127 158 L HA -0.014 4.326 4.340 0.001 0.000 0.203 158 L C 2.555 179.035 176.870 -0.650 0.000 1.080 158 L CA 1.347 55.737 54.840 -0.750 0.000 0.768 158 L CB -1.405 40.093 42.059 -0.935 0.000 0.924 158 L HN -0.216 nan 8.230 nan 0.000 0.444 159 V N -1.144 118.378 119.914 -0.654 0.000 2.407 159 V HA -0.244 3.876 4.120 0.001 0.000 0.248 159 V C 2.573 178.452 176.094 -0.359 0.000 1.055 159 V CA 1.460 63.420 62.300 -0.565 0.000 1.049 159 V CB -0.401 31.175 31.823 -0.411 0.000 0.662 159 V HN 0.263 nan 8.190 nan 0.000 0.455 160 V N -0.095 119.672 119.914 -0.246 0.000 2.295 160 V HA -0.261 3.860 4.120 0.001 0.000 0.246 160 V C 2.350 178.381 176.094 -0.105 0.000 1.049 160 V CA 2.197 64.413 62.300 -0.141 0.000 1.024 160 V CB -0.641 31.140 31.823 -0.069 0.000 0.648 160 V HN 0.542 nan 8.190 nan 0.000 0.447 161 D N 0.062 120.419 120.400 -0.071 0.000 2.106 161 D HA -0.174 4.467 4.640 0.001 0.000 0.191 161 D C 2.149 178.365 176.300 -0.140 0.000 0.997 161 D CA 1.449 55.509 54.000 0.100 0.000 0.834 161 D CB -0.299 40.613 40.800 0.187 0.000 0.956 161 D HN 0.325 nan 8.370 nan 0.000 0.448 162 L N 0.577 121.572 121.223 -0.379 0.000 2.079 162 L HA -0.193 4.148 4.340 0.001 0.000 0.210 162 L C 2.536 178.887 176.870 -0.866 0.000 1.081 162 L CA 1.158 55.575 54.840 -0.706 0.000 0.752 162 L CB -0.341 41.291 42.059 -0.712 0.000 0.896 162 L HN 0.049 nan 8.230 nan 0.000 0.433 163 K N 0.107 120.203 120.400 -0.507 0.000 2.025 163 K HA -0.197 4.123 4.320 0.001 0.000 0.207 163 K C 1.653 178.148 176.600 -0.175 0.000 1.049 163 K CA 1.796 57.884 56.287 -0.332 0.000 0.933 163 K CB -0.042 32.350 32.500 -0.181 0.000 0.714 163 K HN 0.267 nan 8.250 nan 0.000 0.438 164 D N 1.271 121.628 120.400 -0.071 0.000 2.117 164 D HA -0.188 4.452 4.640 0.001 0.000 0.197 164 D C 1.969 178.312 176.300 0.072 0.000 0.987 164 D CA 0.826 54.883 54.000 0.096 0.000 0.829 164 D CB -0.304 40.656 40.800 0.268 0.000 0.961 164 D HN 0.178 nan 8.370 nan 0.000 0.460 165 L N 0.381 121.451 121.223 -0.255 0.000 1.990 165 L HA -0.169 4.171 4.340 0.001 0.000 0.213 165 L C 2.275 179.123 176.870 -0.037 0.000 1.072 165 L CA 1.662 56.181 54.840 -0.534 0.000 0.755 165 L CB -1.000 40.443 42.059 -1.026 0.000 0.889 165 L HN 0.008 nan 8.230 nan 0.000 0.432 166 F N -1.093 118.762 119.950 -0.159 0.000 2.161 166 F HA -0.288 4.240 4.527 0.001 0.000 0.300 166 F C 2.639 178.445 175.800 0.010 0.000 1.089 166 F CA 0.760 58.716 58.000 -0.074 0.000 1.282 166 F CB -0.254 38.695 39.000 -0.084 0.000 1.010 166 F HN 0.294 nan 8.300 nan 0.000 0.485 167 Q N 0.858 120.783 119.800 0.207 0.000 2.046 167 Q HA -0.126 4.214 4.340 0.001 0.000 0.200 167 Q C 2.090 178.227 176.000 0.228 0.000 0.975 167 Q CA 1.645 57.561 55.803 0.189 0.000 0.836 167 Q CB -0.489 28.328 28.738 0.132 0.000 0.896 167 Q HN 0.247 nan 8.270 nan 0.000 0.428 168 V N 0.532 120.563 119.914 0.195 0.000 2.237 168 V HA -0.261 3.859 4.120 0.001 0.000 0.245 168 V C 2.228 178.414 176.094 0.154 0.000 1.046 168 V CA 1.569 63.977 62.300 0.181 0.000 1.007 168 V CB -0.792 31.159 31.823 0.212 0.000 0.638 168 V HN 0.350 nan 8.190 nan 0.000 0.445 169 I N -0.348 120.310 120.570 0.146 0.000 2.145 169 I HA -0.328 3.842 4.170 0.001 0.000 0.244 169 I C 2.440 178.629 176.117 0.120 0.000 1.075 169 I CA 2.309 63.676 61.300 0.112 0.000 1.332 169 I CB -1.265 36.797 38.000 0.102 0.000 1.033 169 I HN 0.445 nan 8.210 nan 0.000 0.410 170 Y N 2.570 122.896 120.300 0.044 0.000 2.114 170 Y HA -0.264 4.286 4.550 0.001 0.000 0.284 170 Y C 2.516 178.436 175.900 0.033 0.000 1.143 170 Y CA 1.915 60.034 58.100 0.032 0.000 1.135 170 Y CB -0.451 38.033 38.460 0.040 0.000 0.980 170 Y HN 0.221 nan 8.280 nan 0.000 0.499 171 N N 0.143 118.879 118.700 0.060 0.000 2.018 171 N HA -0.215 4.526 4.740 0.001 0.000 0.196 171 N C 2.051 177.508 175.510 -0.089 0.000 1.043 171 N CA 1.990 55.020 53.050 -0.033 0.000 0.856 171 N CB -1.003 37.531 38.487 0.079 0.000 1.042 171 N HN 0.316 nan 8.380 nan 0.000 0.423 172 V N 1.878 121.776 119.914 -0.026 0.000 2.231 172 V HA -0.281 3.840 4.120 0.001 0.000 0.248 172 V C 2.292 178.344 176.094 -0.069 0.000 1.054 172 V CA 1.752 64.036 62.300 -0.027 0.000 1.015 172 V CB -0.490 31.336 31.823 0.006 0.000 0.638 172 V HN 0.362 nan 8.190 nan 0.000 0.444 173 K N -0.463 119.881 120.400 -0.093 0.000 2.074 173 K HA -0.236 4.084 4.320 0.001 0.000 0.209 173 K C 2.374 178.878 176.600 -0.160 0.000 1.048 173 K CA 1.352 57.573 56.287 -0.111 0.000 0.926 173 K CB -0.277 32.159 32.500 -0.107 0.000 0.713 173 K HN 0.191 nan 8.250 nan 0.000 0.444 174 K N 1.823 122.058 120.400 -0.275 0.000 2.009 174 K HA -0.146 4.174 4.320 0.001 0.000 0.210 174 K C 1.820 178.338 176.600 -0.137 0.000 1.049 174 K CA 1.587 57.714 56.287 -0.267 0.000 0.929 174 K CB -0.112 32.149 32.500 -0.398 0.000 0.714 174 K HN 0.107 nan 8.250 nan 0.000 0.440 175 K N 0.708 121.045 120.400 -0.106 0.000 2.001 175 K HA -0.179 4.142 4.320 0.001 0.000 0.214 175 K C 2.083 178.655 176.600 -0.048 0.000 1.050 175 K CA 1.958 58.210 56.287 -0.058 0.000 0.934 175 K CB -0.226 32.251 32.500 -0.038 0.000 0.718 175 K HN 0.289 nan 8.250 nan 0.000 0.443 176 E N 0.805 120.977 120.200 -0.047 0.000 2.169 176 E HA -0.266 4.084 4.350 0.001 0.000 0.202 176 E C 2.070 178.649 176.600 -0.035 0.000 1.016 176 E CA 1.437 57.816 56.400 -0.035 0.000 0.817 176 E CB -0.102 29.578 29.700 -0.034 0.000 0.736 176 E HN 0.383 nan 8.360 nan 0.000 0.462 177 E N 0.602 120.774 120.200 -0.048 0.000 2.028 177 E HA -0.165 4.185 4.350 0.001 0.000 0.191 177 E C 1.736 178.317 176.600 -0.031 0.000 0.988 177 E CA 1.020 57.396 56.400 -0.040 0.000 0.799 177 E CB 0.029 29.698 29.700 -0.053 0.000 0.755 177 E HN 0.223 nan 8.360 nan 0.000 0.447 178 D N 0.332 120.711 120.400 -0.034 0.000 2.309 178 D HA -0.147 4.494 4.640 0.001 0.000 0.212 178 D C 1.653 177.942 176.300 -0.017 0.000 0.968 178 D CA 0.875 54.861 54.000 -0.023 0.000 0.882 178 D CB -0.003 40.782 40.800 -0.024 0.000 0.918 178 D HN 0.098 nan 8.370 nan 0.000 0.503 179 K N 1.003 121.392 120.400 -0.019 0.000 2.186 179 K HA -0.001 4.319 4.320 0.001 0.000 0.202 179 K C 0.744 177.338 176.600 -0.011 0.000 1.052 179 K CA 0.420 56.699 56.287 -0.013 0.000 0.965 179 K CB 0.294 32.786 32.500 -0.014 0.000 0.746 179 K HN -0.142 nan 8.250 nan 0.000 0.457 180 K N 1.583 121.976 120.400 -0.013 0.000 3.000 180 K HA 0.052 4.373 4.320 0.001 0.000 0.265 180 K C -0.697 175.898 176.600 -0.008 0.000 1.260 180 K CA 0.179 56.460 56.287 -0.010 0.000 1.209 180 K CB 0.378 32.871 32.500 -0.011 0.000 1.484 180 K HN -0.009 nan 8.250 nan 0.000 0.283 181 K N 0.000 120.396 120.400 -0.007 0.000 2.780 181 K HA 0.000 4.320 4.320 0.001 0.000 0.191 181 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 181 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 181 K HN 0.000 nan 8.250 nan 0.000 0.543