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 3ha4_1_G DATA FIRST_RESID 70 DATA SEQUENCE PRRPPWPLLH QRVVLLREGK GAPEDIALMW EQTKHYYPAD WLIPLELTQV DATA SEQUENCE LKYSSGKYLQ TYVADPDEMR KEVLMQLLNV KYGRVSDPNG GRVNKDVEEI DATA SEQUENCE ISMAVDDLEN MDL 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 70 P HA 0.000 nan 4.420 nan 0.000 0.216 70 P C 0.000 177.310 177.300 0.017 0.000 1.155 70 P CA 0.000 63.115 63.100 0.024 0.000 0.800 70 P CB 0.000 31.739 31.700 0.065 0.000 0.726 71 R N 1.109 121.600 120.500 -0.015 0.000 3.872 71 R HA -0.157 4.184 4.340 0.001 0.000 0.341 71 R C 0.324 176.577 176.300 -0.079 0.000 1.172 71 R CA 1.464 57.551 56.100 -0.022 0.000 0.901 71 R CB -2.228 28.079 30.300 0.012 0.000 1.422 71 R HN 0.772 nan 8.270 nan 0.000 0.523 72 R N 1.030 121.404 120.500 -0.209 0.000 2.401 72 R HA 0.381 4.722 4.340 0.001 0.000 0.299 72 R C -2.049 174.025 176.300 -0.376 0.000 1.064 72 R CA -1.035 54.660 56.100 -0.675 0.000 1.000 72 R CB 0.565 30.313 30.300 -0.920 0.000 0.973 72 R HN -0.091 nan 8.270 nan 0.000 0.438 73 P HA 0.250 nan 4.420 nan 0.000 0.275 73 P C -2.587 174.750 177.300 0.060 0.000 1.228 73 P CA -1.686 61.389 63.100 -0.043 0.000 0.786 73 P CB 0.570 32.295 31.700 0.040 0.000 0.927 74 P HA 0.050 nan 4.420 nan 0.000 0.279 74 P C 0.358 177.716 177.300 0.096 0.000 1.239 74 P CA -0.245 62.925 63.100 0.116 0.000 0.789 74 P CB 0.415 32.148 31.700 0.055 0.000 0.933 75 W N 6.988 128.198 121.300 -0.150 0.000 2.321 75 W HA -0.154 4.507 4.660 0.002 0.000 0.306 75 W C -1.136 175.254 176.519 -0.216 0.000 1.217 75 W CA 2.073 59.141 57.345 -0.461 0.000 1.257 75 W CB -2.020 27.003 29.460 -0.728 0.000 1.145 75 W HN 0.489 nan 8.180 nan 0.000 0.509 76 P HA -0.209 nan 4.420 nan 0.000 0.215 76 P C 1.845 179.017 177.300 -0.213 0.000 1.153 76 P CA 1.643 64.613 63.100 -0.217 0.000 0.853 76 P CB -0.233 31.445 31.700 -0.036 0.000 0.788 77 L N -1.469 119.681 121.223 -0.121 0.000 2.093 77 L HA -0.098 4.242 4.340 0.001 0.000 0.208 77 L C 2.264 179.063 176.870 -0.118 0.000 1.085 77 L CA 1.478 56.264 54.840 -0.090 0.000 0.755 77 L CB -2.019 40.013 42.059 -0.044 0.000 0.904 77 L HN 0.029 nan 8.230 nan 0.000 0.435 78 L N -0.449 120.684 121.223 -0.152 0.000 2.017 78 L HA -0.232 4.109 4.340 0.001 0.000 0.208 78 L C 2.752 179.486 176.870 -0.226 0.000 1.073 78 L CA 1.805 56.562 54.840 -0.139 0.000 0.745 78 L CB -0.988 41.017 42.059 -0.091 0.000 0.894 78 L HN 0.389 nan 8.230 nan 0.000 0.432 79 H N -0.613 118.135 119.070 -0.537 0.000 2.421 79 H HA -0.195 4.362 4.556 0.001 0.000 0.298 79 H C 2.039 177.168 175.328 -0.333 0.000 1.087 79 H CA 1.914 57.624 56.048 -0.562 0.000 1.330 79 H CB 0.197 29.365 29.762 -0.990 0.000 1.388 79 H HN 0.608 nan 8.280 nan 0.000 0.526 80 Q N 0.456 120.168 119.800 -0.147 0.000 2.172 80 Q HA -0.078 4.262 4.340 0.001 0.000 0.200 80 Q C 2.318 178.234 176.000 -0.140 0.000 0.964 80 Q CA 0.758 56.498 55.803 -0.106 0.000 0.855 80 Q CB 0.200 28.903 28.738 -0.059 0.000 0.918 80 Q HN 0.450 nan 8.270 nan 0.000 0.444 81 R N -0.572 119.848 120.500 -0.133 0.000 2.057 81 R HA -0.048 4.292 4.340 0.001 0.000 0.229 81 R C 2.358 178.584 176.300 -0.124 0.000 1.136 81 R CA 1.344 57.383 56.100 -0.102 0.000 0.952 81 R CB -0.412 29.848 30.300 -0.066 0.000 0.848 81 R HN 0.104 nan 8.270 nan 0.000 0.430 82 V N 1.170 120.988 119.914 -0.160 0.000 2.380 82 V HA -0.230 3.890 4.120 0.001 0.000 0.251 82 V C 2.354 178.324 176.094 -0.207 0.000 1.063 82 V CA 1.626 63.828 62.300 -0.163 0.000 1.055 82 V CB -0.362 31.352 31.823 -0.182 0.000 0.657 82 V HN 0.154 nan 8.190 nan 0.000 0.455 83 V N -0.710 119.021 119.914 -0.305 0.000 2.490 83 V HA -0.209 3.912 4.120 0.001 0.000 0.250 83 V C 2.318 178.322 176.094 -0.150 0.000 1.061 83 V CA 1.377 63.519 62.300 -0.264 0.000 1.064 83 V CB -0.464 31.173 31.823 -0.309 0.000 0.670 83 V HN 0.389 nan 8.190 nan 0.000 0.461 84 L N -0.707 120.441 121.223 -0.125 0.000 2.083 84 L HA -0.122 4.219 4.340 0.001 0.000 0.209 84 L C 2.211 179.035 176.870 -0.076 0.000 1.083 84 L CA 1.715 56.502 54.840 -0.087 0.000 0.752 84 L CB -0.939 41.076 42.059 -0.073 0.000 0.899 84 L HN 0.255 nan 8.230 nan 0.000 0.433 85 L N -1.468 119.713 121.223 -0.069 0.000 2.042 85 L HA -0.228 4.112 4.340 0.001 0.000 0.210 85 L C 2.754 179.587 176.870 -0.061 0.000 1.076 85 L CA 0.972 55.792 54.840 -0.033 0.000 0.749 85 L CB -0.567 41.495 42.059 0.006 0.000 0.893 85 L HN 0.227 nan 8.230 nan 0.000 0.432 86 R N 0.078 120.532 120.500 -0.077 0.000 2.117 86 R HA -0.178 4.163 4.340 0.001 0.000 0.243 86 R C 2.025 178.246 176.300 -0.131 0.000 1.143 86 R CA 1.228 57.268 56.100 -0.100 0.000 0.968 86 R CB -0.220 30.032 30.300 -0.080 0.000 0.863 86 R HN 0.358 nan 8.270 nan 0.000 0.444 87 E N -0.808 119.328 120.200 -0.106 0.000 2.418 87 E HA -0.051 4.300 4.350 0.001 0.000 0.197 87 E C 1.020 177.557 176.600 -0.105 0.000 1.026 87 E CA 0.809 57.150 56.400 -0.098 0.000 0.862 87 E CB 0.213 29.868 29.700 -0.074 0.000 0.799 87 E HN 0.602 nan 8.360 nan 0.000 0.518 88 G N 1.451 110.176 108.800 -0.124 0.000 2.176 88 G HA2 -0.299 3.662 3.960 0.001 0.000 0.253 88 G HA3 -0.299 3.662 3.960 0.001 0.000 0.253 88 G C 0.437 175.310 174.900 -0.045 0.000 0.979 88 G CA 0.637 45.673 45.100 -0.107 0.000 0.641 88 G HN 0.233 nan 8.290 nan 0.000 0.530 89 K N 0.026 120.397 120.400 -0.049 0.000 2.102 89 K HA 0.633 4.954 4.320 0.001 0.000 0.244 89 K C 1.279 177.854 176.600 -0.042 0.000 1.021 89 K CA 1.057 57.321 56.287 -0.038 0.000 0.913 89 K CB 0.746 33.221 32.500 -0.041 0.000 1.062 89 K HN 1.461 nan 8.250 nan 0.000 0.485 90 G N -0.182 108.595 108.800 -0.038 0.000 2.499 90 G HA2 -0.101 3.859 3.960 0.001 0.000 0.232 90 G HA3 -0.101 3.859 3.960 0.001 0.000 0.232 90 G C -0.907 173.963 174.900 -0.050 0.000 1.251 90 G CA -0.303 44.771 45.100 -0.043 0.000 0.917 90 G HN 0.789 nan 8.290 nan 0.000 0.580 91 A N 0.544 123.329 122.820 -0.058 0.000 3.047 91 A HA 0.763 5.084 4.320 0.001 0.000 0.337 91 A C -1.070 176.447 177.584 -0.113 0.000 1.143 91 A CA -0.198 51.803 52.037 -0.061 0.000 0.905 91 A CB 0.843 19.826 19.000 -0.027 0.000 1.088 91 A HN 0.355 nan 8.150 nan 0.000 0.488 92 P HA -0.126 nan 4.420 nan 0.000 0.228 92 P C 0.632 177.760 177.300 -0.288 0.000 1.151 92 P CA 1.135 63.932 63.100 -0.505 0.000 0.770 92 P CB 0.265 31.182 31.700 -1.306 0.000 0.786 93 E N -0.900 119.264 120.200 -0.061 0.000 2.427 93 E HA -0.081 4.270 4.350 0.001 0.000 0.196 93 E C 0.815 177.444 176.600 0.049 0.000 1.028 93 E CA 0.799 57.255 56.400 0.095 0.000 0.864 93 E CB -0.721 29.042 29.700 0.104 0.000 0.813 93 E HN 0.273 nan 8.360 nan 0.000 0.514 94 D N -0.220 120.186 120.400 0.010 0.000 2.369 94 D HA 0.166 4.807 4.640 0.001 0.000 0.211 94 D C 1.448 177.774 176.300 0.044 0.000 1.077 94 D CA -0.100 53.917 54.000 0.029 0.000 0.842 94 D CB 0.060 40.872 40.800 0.021 0.000 0.947 94 D HN 0.137 nan 8.370 nan 0.000 0.509 95 I N 1.374 121.956 120.570 0.021 0.000 2.113 95 I HA -0.382 3.789 4.170 0.001 0.000 0.242 95 I C 2.378 178.569 176.117 0.123 0.000 1.057 95 I CA 1.561 62.887 61.300 0.045 0.000 1.314 95 I CB -0.238 37.761 38.000 -0.001 0.000 1.022 95 I HN 0.021 nan 8.210 nan 0.000 0.408 96 A N 0.572 123.463 122.820 0.118 0.000 1.877 96 A HA -0.213 4.107 4.320 0.001 0.000 0.216 96 A C 2.397 180.074 177.584 0.155 0.000 1.186 96 A CA 1.556 53.690 52.037 0.162 0.000 0.620 96 A CB -0.891 18.176 19.000 0.112 0.000 0.822 96 A HN 0.482 nan 8.150 nan 0.000 0.443 97 L N -0.851 120.435 121.223 0.104 0.000 1.971 97 L HA -0.275 4.066 4.340 0.001 0.000 0.215 97 L C 2.766 179.703 176.870 0.113 0.000 1.072 97 L CA 2.413 57.303 54.840 0.083 0.000 0.758 97 L CB -0.343 41.754 42.059 0.063 0.000 0.889 97 L HN 0.475 nan 8.230 nan 0.000 0.433 98 M N -1.369 118.312 119.600 0.135 0.000 2.108 98 M HA -0.318 4.163 4.480 0.001 0.000 0.261 98 M C 2.174 178.621 176.300 0.246 0.000 1.066 98 M CA 2.325 57.722 55.300 0.162 0.000 1.107 98 M CB -0.736 31.939 32.600 0.125 0.000 1.356 98 M HN 0.571 nan 8.290 nan 0.000 0.406 99 W N 1.504 122.844 121.300 0.067 0.000 2.402 99 W HA -0.166 4.494 4.660 0.001 0.000 0.286 99 W C 1.682 178.257 176.519 0.093 0.000 1.221 99 W CA 1.026 58.419 57.345 0.080 0.000 1.257 99 W CB -0.013 29.483 29.460 0.059 0.000 1.120 99 W HN 0.194 nan 8.180 nan 0.000 0.551 100 E N 0.712 120.861 120.200 -0.084 0.000 2.106 100 E HA -0.224 4.127 4.350 0.001 0.000 0.192 100 E C 2.036 178.544 176.600 -0.152 0.000 0.984 100 E CA 1.412 57.683 56.400 -0.216 0.000 0.806 100 E CB -0.553 29.091 29.700 -0.094 0.000 0.750 100 E HN 0.574 nan 8.360 nan 0.000 0.458 101 Q N -0.240 119.570 119.800 0.017 0.000 2.084 101 Q HA -0.128 4.213 4.340 0.001 0.000 0.202 101 Q C 2.294 178.435 176.000 0.235 0.000 0.978 101 Q CA 2.072 57.987 55.803 0.187 0.000 0.844 101 Q CB -0.295 28.637 28.738 0.323 0.000 0.898 101 Q HN 0.292 nan 8.270 nan 0.000 0.426 102 T N -0.385 114.291 114.554 0.204 0.000 2.904 102 T HA -0.085 4.266 4.350 0.001 0.000 0.267 102 T C 1.673 176.387 174.700 0.024 0.000 1.059 102 T CA 0.922 63.215 62.100 0.321 0.000 1.137 102 T CB 0.059 69.174 68.868 0.412 0.000 0.879 102 T HN 0.098 nan 8.240 nan 0.000 0.467 103 K N -0.303 119.880 120.400 -0.361 0.000 2.002 103 K HA -0.142 4.178 4.320 0.001 0.000 0.209 103 K C 2.446 178.909 176.600 -0.228 0.000 1.048 103 K CA 1.639 57.668 56.287 -0.431 0.000 0.930 103 K CB -0.388 31.705 32.500 -0.678 0.000 0.714 103 K HN 0.514 nan 8.250 nan 0.000 0.438 104 H N -0.725 118.145 119.070 -0.334 0.000 2.299 104 H HA -0.110 4.447 4.556 0.002 0.000 0.302 104 H C 1.745 176.807 175.328 -0.443 0.000 1.078 104 H CA 1.867 57.664 56.048 -0.418 0.000 1.323 104 H CB 0.199 29.605 29.762 -0.594 0.000 1.381 104 H HN 0.206 nan 8.280 nan 0.000 0.498 105 Y N -1.048 119.122 120.300 -0.216 0.000 2.397 105 Y HA -0.029 4.522 4.550 0.001 0.000 0.292 105 Y C 0.450 175.884 175.900 -0.777 0.000 1.115 105 Y CA 0.450 58.196 58.100 -0.590 0.000 1.208 105 Y CB 0.287 38.230 38.460 -0.863 0.000 1.046 105 Y HN 0.149 nan 8.280 nan 0.000 0.552 106 Y N -0.970 119.423 120.300 0.156 0.000 2.470 106 Y HA 0.376 4.926 4.550 0.001 0.000 0.352 106 Y C -2.240 173.697 175.900 0.061 0.000 0.967 106 Y CA -3.189 54.980 58.100 0.115 0.000 1.121 106 Y CB 0.318 38.917 38.460 0.232 0.000 1.149 106 Y HN -0.029 nan 8.280 nan 0.000 0.641 107 P HA 0.007 nan 4.420 nan 0.000 0.237 107 P C 1.169 178.528 177.300 0.098 0.000 1.178 107 P CA 0.980 64.108 63.100 0.046 0.000 0.766 107 P CB 0.530 32.210 31.700 -0.033 0.000 0.876 108 A N -1.136 121.750 122.820 0.110 0.000 2.390 108 A HA 0.110 4.431 4.320 0.001 0.000 0.232 108 A C 0.718 178.384 177.584 0.136 0.000 1.233 108 A CA 0.003 52.105 52.037 0.108 0.000 0.907 108 A CB -0.607 18.433 19.000 0.067 0.000 0.967 108 A HN 0.030 nan 8.150 nan 0.000 0.512 109 D N -0.009 120.478 120.400 0.145 0.000 2.424 109 D HA 0.094 4.735 4.640 0.001 0.000 0.244 109 D C 1.124 177.554 176.300 0.218 0.000 1.134 109 D CA -0.185 53.873 54.000 0.096 0.000 0.881 109 D CB 0.334 41.243 40.800 0.182 0.000 1.191 109 D HN 0.526 nan 8.370 nan 0.000 0.445 110 W N 3.827 125.212 121.300 0.141 0.000 2.735 110 W HA 0.023 4.685 4.660 0.002 0.000 0.264 110 W C 1.122 177.753 176.519 0.187 0.000 1.233 110 W CA -0.372 57.058 57.345 0.143 0.000 1.408 110 W CB -0.843 28.666 29.460 0.081 0.000 1.038 110 W HN 0.327 nan 8.180 nan 0.000 0.603 111 L N 2.361 123.241 121.223 -0.571 0.000 1.971 111 L HA -0.188 4.153 4.340 0.001 0.000 0.215 111 L C 2.522 179.420 176.870 0.047 0.000 1.072 111 L CA 2.279 56.842 54.840 -0.462 0.000 0.758 111 L CB -1.105 40.650 42.059 -0.507 0.000 0.889 111 L HN -0.089 nan 8.230 nan 0.000 0.433 112 I N -0.609 120.057 120.570 0.160 0.000 2.226 112 I HA -0.206 3.964 4.170 0.001 0.000 0.245 112 I C -0.323 175.891 176.117 0.162 0.000 1.100 112 I CA 1.144 62.537 61.300 0.155 0.000 1.374 112 I CB -1.618 36.508 38.000 0.210 0.000 1.057 112 I HN 0.280 nan 8.210 nan 0.000 0.413 113 P HA -0.202 nan 4.420 nan 0.000 0.215 113 P C 1.890 179.251 177.300 0.102 0.000 1.157 113 P CA 1.199 64.394 63.100 0.159 0.000 0.868 113 P CB -0.071 31.791 31.700 0.271 0.000 0.788 114 L N 0.130 121.469 121.223 0.194 0.000 2.129 114 L HA -0.197 4.143 4.340 0.001 0.000 0.212 114 L C 2.149 179.087 176.870 0.114 0.000 1.087 114 L CA 2.068 57.025 54.840 0.195 0.000 0.757 114 L CB -1.218 41.055 42.059 0.356 0.000 0.896 114 L HN -0.133 nan 8.230 nan 0.000 0.434 115 E N -0.991 119.252 120.200 0.073 0.000 2.076 115 E HA -0.145 4.206 4.350 0.001 0.000 0.190 115 E C 1.984 178.576 176.600 -0.014 0.000 0.979 115 E CA 0.924 57.333 56.400 0.015 0.000 0.807 115 E CB -0.330 29.335 29.700 -0.059 0.000 0.761 115 E HN 0.364 nan 8.360 nan 0.000 0.454 116 L N 0.607 121.803 121.223 -0.046 0.000 2.093 116 L HA -0.080 4.260 4.340 0.001 0.000 0.208 116 L C 2.134 178.941 176.870 -0.105 0.000 1.085 116 L CA 1.816 56.589 54.840 -0.112 0.000 0.755 116 L CB -1.082 40.827 42.059 -0.250 0.000 0.904 116 L HN 0.185 nan 8.230 nan 0.000 0.435 117 T N -0.854 113.653 114.554 -0.077 0.000 2.699 117 T HA -0.229 4.122 4.350 0.001 0.000 0.268 117 T C 1.794 176.481 174.700 -0.022 0.000 1.036 117 T CA 1.347 63.416 62.100 -0.053 0.000 1.147 117 T CB -0.090 68.772 68.868 -0.010 0.000 0.862 117 T HN 0.334 nan 8.240 nan 0.000 0.446 118 Q N 0.577 120.396 119.800 0.031 0.000 2.119 118 Q HA 0.006 4.347 4.340 0.001 0.000 0.201 118 Q C 2.688 178.753 176.000 0.108 0.000 0.972 118 Q CA 0.807 56.680 55.803 0.117 0.000 0.847 118 Q CB -1.070 27.755 28.738 0.145 0.000 0.903 118 Q HN 0.445 nan 8.270 nan 0.000 0.433 119 V N 1.430 121.371 119.914 0.044 0.000 2.332 119 V HA -0.249 3.872 4.120 0.001 0.000 0.248 119 V C 2.395 178.522 176.094 0.055 0.000 1.055 119 V CA 1.519 63.851 62.300 0.054 0.000 1.038 119 V CB -0.733 31.111 31.823 0.035 0.000 0.651 119 V HN 0.257 nan 8.190 nan 0.000 0.450 120 L N -0.303 120.918 121.223 -0.003 0.000 2.072 120 L HA -0.143 4.198 4.340 0.001 0.000 0.205 120 L C 2.576 179.406 176.870 -0.066 0.000 1.079 120 L CA 1.770 56.594 54.840 -0.027 0.000 0.752 120 L CB -0.675 41.346 42.059 -0.064 0.000 0.906 120 L HN 0.308 nan 8.230 nan 0.000 0.436 121 K N -0.034 120.282 120.400 -0.139 0.000 2.097 121 K HA -0.174 4.147 4.320 0.001 0.000 0.205 121 K C 1.426 177.754 176.600 -0.453 0.000 1.050 121 K CA 1.597 57.675 56.287 -0.348 0.000 0.938 121 K CB 0.071 32.246 32.500 -0.541 0.000 0.718 121 K HN 0.230 nan 8.250 nan 0.000 0.442 122 Y N -0.791 119.503 120.300 -0.010 0.000 2.500 122 Y HA 0.252 4.802 4.550 0.001 0.000 0.246 122 Y C 2.010 177.893 175.900 -0.028 0.000 1.146 122 Y CA -0.305 57.783 58.100 -0.020 0.000 1.230 122 Y CB 0.625 39.066 38.460 -0.032 0.000 1.214 122 Y HN -0.022 nan 8.280 nan 0.000 0.526 123 S N 0.106 115.868 115.700 0.103 0.000 2.368 123 S HA -0.060 4.411 4.470 0.001 0.000 0.225 123 S C 0.623 175.249 174.600 0.043 0.000 1.030 123 S CA 1.276 59.509 58.200 0.056 0.000 0.999 123 S CB -0.336 62.973 63.200 0.183 0.000 0.844 123 S HN 0.580 nan 8.310 nan 0.000 0.459 124 S N -2.523 113.225 115.700 0.080 0.000 3.000 124 S HA 0.055 4.526 4.470 0.001 0.000 0.826 124 S C 0.624 175.290 174.600 0.110 0.000 0.910 124 S CA 0.253 58.499 58.200 0.078 0.000 1.391 124 S CB -1.114 62.122 63.200 0.059 0.000 0.990 124 S HN 0.510 nan 8.310 nan 0.000 0.237 125 G N 2.859 111.705 108.800 0.077 0.000 2.418 125 G HA2 -0.163 3.798 3.960 0.001 0.000 0.217 125 G HA3 -0.163 3.798 3.960 0.001 0.000 0.217 125 G C 1.282 176.229 174.900 0.077 0.000 1.158 125 G CA 1.003 46.143 45.100 0.066 0.000 0.771 125 G HN 1.215 nan 8.290 nan 0.000 0.545 126 K N -0.738 119.716 120.400 0.091 0.000 2.057 126 K HA -0.105 4.216 4.320 0.001 0.000 0.206 126 K C 2.264 178.940 176.600 0.127 0.000 1.050 126 K CA 1.186 57.523 56.287 0.083 0.000 0.935 126 K CB -0.618 31.930 32.500 0.079 0.000 0.715 126 K HN 0.304 nan 8.250 nan 0.000 0.439 127 Y N 1.836 122.178 120.300 0.071 0.000 2.145 127 Y HA -0.173 4.378 4.550 0.001 0.000 0.286 127 Y C 2.222 178.209 175.900 0.144 0.000 1.145 127 Y CA 1.057 59.252 58.100 0.160 0.000 1.148 127 Y CB -0.181 38.366 38.460 0.144 0.000 0.981 127 Y HN -0.036 nan 8.280 nan 0.000 0.507 128 L N 0.535 121.874 121.223 0.194 0.000 2.056 128 L HA -0.212 4.129 4.340 0.001 0.000 0.207 128 L C 2.419 179.297 176.870 0.013 0.000 1.078 128 L CA 2.249 57.139 54.840 0.083 0.000 0.749 128 L CB -1.513 40.599 42.059 0.089 0.000 0.901 128 L HN 0.443 nan 8.230 nan 0.000 0.433 129 Q N -1.148 118.660 119.800 0.014 0.000 2.084 129 Q HA -0.169 4.172 4.340 0.001 0.000 0.202 129 Q C 1.847 177.796 176.000 -0.084 0.000 0.978 129 Q CA 2.614 58.403 55.803 -0.024 0.000 0.844 129 Q CB -0.099 28.631 28.738 -0.013 0.000 0.898 129 Q HN 0.444 nan 8.270 nan 0.000 0.426 130 T N -0.843 113.630 114.554 -0.134 0.000 2.812 130 T HA -0.078 4.273 4.350 0.001 0.000 0.264 130 T C 0.838 175.266 174.700 -0.454 0.000 1.042 130 T CA 1.482 63.382 62.100 -0.334 0.000 1.140 130 T CB -0.248 68.327 68.868 -0.489 0.000 0.870 130 T HN 0.401 nan 8.240 nan 0.000 0.445 131 Y N 0.173 120.335 120.300 -0.229 0.000 2.442 131 Y HA 0.371 4.921 4.550 0.000 0.000 0.250 131 Y C 0.363 176.160 175.900 -0.172 0.000 1.113 131 Y CA -0.474 57.466 58.100 -0.268 0.000 1.273 131 Y CB 1.008 39.144 38.460 -0.539 0.000 1.138 131 Y HN -0.084 nan 8.280 nan 0.000 0.522 132 V N 0.571 120.481 119.914 -0.007 0.000 2.357 132 V HA 0.387 4.508 4.120 0.001 0.000 0.284 132 V C 0.838 176.932 176.094 0.001 0.000 1.018 132 V CA -0.395 61.908 62.300 0.005 0.000 0.841 132 V CB 0.848 32.672 31.823 0.002 0.000 0.991 132 V HN 0.304 nan 8.190 nan 0.000 0.437 133 A N 3.152 125.980 122.820 0.012 0.000 1.873 133 A HA -0.134 4.187 4.320 0.001 0.000 0.218 133 A C 1.040 178.631 177.584 0.012 0.000 1.193 133 A CA 1.939 53.981 52.037 0.009 0.000 0.629 133 A CB -0.110 18.902 19.000 0.021 0.000 0.826 133 A HN 0.764 nan 8.150 nan 0.000 0.447 134 D N -2.764 117.650 120.400 0.023 0.000 2.476 134 D HA 0.413 5.054 4.640 0.001 0.000 0.251 134 D C -2.432 173.880 176.300 0.020 0.000 1.291 134 D CA -1.486 52.527 54.000 0.023 0.000 0.939 134 D CB 1.752 42.572 40.800 0.034 0.000 1.221 134 D HN -0.096 nan 8.370 nan 0.000 0.567 135 P HA 0.056 nan 4.420 nan 0.000 0.222 135 P C 0.729 178.027 177.300 -0.004 0.000 1.157 135 P CA 0.425 63.524 63.100 -0.002 0.000 0.816 135 P CB 0.757 32.456 31.700 -0.001 0.000 0.813 136 D N -0.999 119.404 120.400 0.005 0.000 2.234 136 D HA -0.117 4.524 4.640 0.001 0.000 0.205 136 D C 1.898 178.211 176.300 0.020 0.000 0.962 136 D CA 0.662 54.666 54.000 0.007 0.000 0.855 136 D CB -0.091 40.715 40.800 0.010 0.000 0.951 136 D HN 0.100 nan 8.370 nan 0.000 0.500 137 E N -0.338 119.882 120.200 0.033 0.000 2.047 137 E HA -0.175 4.176 4.350 0.001 0.000 0.191 137 E C 2.014 178.659 176.600 0.074 0.000 0.987 137 E CA 0.632 57.067 56.400 0.058 0.000 0.799 137 E CB -0.063 29.677 29.700 0.066 0.000 0.752 137 E HN 0.271 nan 8.360 nan 0.000 0.449 138 M N 0.327 119.955 119.600 0.048 0.000 2.086 138 M HA -0.176 4.305 4.480 0.001 0.000 0.261 138 M C 2.539 178.799 176.300 -0.066 0.000 1.067 138 M CA 1.283 56.588 55.300 0.008 0.000 1.116 138 M CB -0.156 32.399 32.600 -0.076 0.000 1.348 138 M HN 0.031 nan 8.290 nan 0.000 0.407 139 R N 0.388 120.855 120.500 -0.056 0.000 2.096 139 R HA -0.220 4.121 4.340 0.001 0.000 0.240 139 R C 1.997 178.294 176.300 -0.006 0.000 1.139 139 R CA 2.090 58.157 56.100 -0.055 0.000 0.952 139 R CB -0.127 30.154 30.300 -0.032 0.000 0.854 139 R HN 0.375 nan 8.270 nan 0.000 0.436 140 K N -0.011 120.410 120.400 0.034 0.000 2.097 140 K HA -0.150 4.171 4.320 0.001 0.000 0.206 140 K C 2.037 178.706 176.600 0.116 0.000 1.049 140 K CA 1.742 58.068 56.287 0.065 0.000 0.933 140 K CB -0.046 32.492 32.500 0.064 0.000 0.717 140 K HN 0.364 nan 8.250 nan 0.000 0.442 141 E N 0.477 120.779 120.200 0.170 0.000 2.072 141 E HA -0.144 4.207 4.350 0.001 0.000 0.191 141 E C 2.060 178.905 176.600 0.409 0.000 0.985 141 E CA 1.077 57.668 56.400 0.319 0.000 0.801 141 E CB -0.008 29.997 29.700 0.509 0.000 0.750 141 E HN 0.031 nan 8.360 nan 0.000 0.452 142 V N 1.595 121.625 119.914 0.192 0.000 2.515 142 V HA -0.198 3.923 4.120 0.001 0.000 0.250 142 V C 2.235 178.405 176.094 0.127 0.000 1.058 142 V CA 1.275 63.595 62.300 0.034 0.000 1.064 142 V CB -0.238 31.385 31.823 -0.333 0.000 0.675 142 V HN 0.226 nan 8.190 nan 0.000 0.461 143 L N -0.469 120.812 121.223 0.096 0.000 2.179 143 L HA -0.045 4.296 4.340 0.001 0.000 0.208 143 L C 2.177 179.124 176.870 0.128 0.000 1.096 143 L CA 1.958 56.853 54.840 0.093 0.000 0.779 143 L CB -0.615 41.482 42.059 0.063 0.000 0.922 143 L HN 0.314 nan 8.230 nan 0.000 0.443 144 M N -0.658 119.032 119.600 0.149 0.000 2.086 144 M HA -0.262 4.219 4.480 0.001 0.000 0.261 144 M C 2.407 178.809 176.300 0.172 0.000 1.067 144 M CA 2.235 57.624 55.300 0.150 0.000 1.116 144 M CB -0.219 32.464 32.600 0.139 0.000 1.348 144 M HN 0.541 nan 8.290 nan 0.000 0.407 145 Q N 0.368 120.303 119.800 0.226 0.000 2.112 145 Q HA -0.210 4.131 4.340 0.001 0.000 0.206 145 Q C 1.864 177.989 176.000 0.208 0.000 0.987 145 Q CA 2.112 58.057 55.803 0.237 0.000 0.858 145 Q CB -0.326 28.626 28.738 0.357 0.000 0.905 145 Q HN 0.660 nan 8.270 nan 0.000 0.420 146 L N -0.085 121.256 121.223 0.197 0.000 2.093 146 L HA -0.188 4.152 4.340 0.001 0.000 0.208 146 L C 2.336 179.269 176.870 0.105 0.000 1.085 146 L CA 0.762 55.694 54.840 0.155 0.000 0.755 146 L CB -0.305 41.831 42.059 0.128 0.000 0.904 146 L HN 0.320 nan 8.230 nan 0.000 0.435 147 L N -0.511 120.791 121.223 0.131 0.000 2.056 147 L HA -0.193 4.148 4.340 0.001 0.000 0.207 147 L C 2.399 179.384 176.870 0.193 0.000 1.078 147 L CA 0.909 55.856 54.840 0.178 0.000 0.749 147 L CB -0.627 41.570 42.059 0.229 0.000 0.901 147 L HN 0.323 nan 8.230 nan 0.000 0.433 148 N N -0.170 118.626 118.700 0.160 0.000 2.061 148 N HA -0.171 4.570 4.740 0.001 0.000 0.193 148 N C 1.839 177.418 175.510 0.116 0.000 1.030 148 N CA 1.526 54.660 53.050 0.139 0.000 0.856 148 N CB -0.450 38.109 38.487 0.120 0.000 1.023 148 N HN 0.141 nan 8.380 nan 0.000 0.424 149 V N 1.437 121.418 119.914 0.111 0.000 2.379 149 V HA -0.150 3.971 4.120 0.001 0.000 0.245 149 V C 2.460 178.556 176.094 0.003 0.000 1.044 149 V CA 1.328 63.683 62.300 0.091 0.000 1.036 149 V CB -0.454 31.468 31.823 0.164 0.000 0.664 149 V HN 0.331 nan 8.190 nan 0.000 0.453 150 K N -0.310 120.047 120.400 -0.073 0.000 2.063 150 K HA -0.196 4.125 4.320 0.001 0.000 0.208 150 K C 1.668 178.059 176.600 -0.349 0.000 1.048 150 K CA 1.920 58.038 56.287 -0.281 0.000 0.928 150 K CB -0.180 32.040 32.500 -0.466 0.000 0.713 150 K HN 0.518 nan 8.250 nan 0.000 0.442 151 Y N -0.115 120.196 120.300 0.018 0.000 2.532 151 Y HA 0.242 4.793 4.550 0.001 0.000 0.283 151 Y C 1.109 177.017 175.900 0.014 0.000 1.181 151 Y CA 0.253 58.360 58.100 0.013 0.000 1.256 151 Y CB 0.635 39.104 38.460 0.015 0.000 1.112 151 Y HN 0.379 nan 8.280 nan 0.000 0.521 152 G N 0.254 109.114 108.800 0.100 0.000 2.148 152 G HA2 -0.348 3.612 3.960 0.001 0.000 0.254 152 G HA3 -0.348 3.612 3.960 0.001 0.000 0.254 152 G C 1.489 176.434 174.900 0.076 0.000 0.981 152 G CA 0.501 45.645 45.100 0.073 0.000 0.670 152 G HN 0.426 nan 8.290 nan 0.000 0.528 153 R N -0.577 119.980 120.500 0.095 0.000 2.115 153 R HA 0.146 4.487 4.340 0.001 0.000 0.230 153 R C 1.548 177.882 176.300 0.056 0.000 1.111 153 R CA 1.757 57.903 56.100 0.076 0.000 0.976 153 R CB -0.147 30.207 30.300 0.090 0.000 0.870 153 R HN 0.873 nan 8.270 nan 0.000 0.445 154 V N -2.183 117.768 119.914 0.061 0.000 3.046 154 V HA 0.657 4.778 4.120 0.001 0.000 0.316 154 V C -0.179 175.944 176.094 0.049 0.000 1.104 154 V CA -0.975 61.354 62.300 0.049 0.000 1.006 154 V CB 2.033 33.890 31.823 0.056 0.000 1.058 154 V HN 0.180 nan 8.190 nan 0.000 0.440 155 S N -0.136 115.586 115.700 0.037 0.000 2.732 155 S HA 0.675 5.146 4.470 0.001 0.000 0.293 155 S C -0.493 174.123 174.600 0.027 0.000 1.159 155 S CA 0.196 58.416 58.200 0.034 0.000 0.847 155 S CB 1.576 64.790 63.200 0.023 0.000 1.169 155 S HN 2.513 nan 8.310 nan 0.000 0.501 156 D N -2.042 118.370 120.400 0.020 0.000 2.760 156 D HA -0.076 4.564 4.640 0.001 0.000 0.244 156 D C -2.773 173.515 176.300 -0.021 0.000 1.123 156 D CA 0.016 54.015 54.000 -0.002 0.000 0.719 156 D CB -2.570 38.222 40.800 -0.012 0.000 1.045 156 D HN 0.470 nan 8.370 nan 0.000 0.426 157 P HA 0.185 nan 4.420 nan 0.000 0.276 157 P C 1.144 178.323 177.300 -0.202 0.000 1.243 157 P CA -0.427 62.672 63.100 -0.003 0.000 0.768 157 P CB 0.653 32.501 31.700 0.247 0.000 0.856 158 N N 2.767 121.176 118.700 -0.485 0.000 2.094 158 N HA -0.154 4.587 4.740 0.001 0.000 0.191 158 N C 1.773 176.712 175.510 -0.952 0.000 1.023 158 N CA 1.729 54.176 53.050 -1.005 0.000 0.857 158 N CB -0.595 36.618 38.487 -2.123 0.000 1.013 158 N HN 0.550 nan 8.380 nan 0.000 0.426 159 G N 0.583 108.901 108.800 -0.804 0.000 2.740 159 G HA2 0.262 4.223 3.960 0.001 0.000 0.208 159 G HA3 0.262 4.223 3.960 0.001 0.000 0.208 159 G C 0.769 175.647 174.900 -0.036 0.000 1.148 159 G CA 0.600 45.279 45.100 -0.701 0.000 0.795 159 G HN 0.630 nan 8.290 nan 0.000 0.526 160 G N -0.778 108.020 108.800 -0.003 0.000 2.756 160 G HA2 -0.198 3.763 3.960 0.001 0.000 0.678 160 G HA3 -0.198 3.763 3.960 0.001 0.000 0.678 160 G C -0.042 175.012 174.900 0.258 0.000 1.349 160 G CA -0.281 44.892 45.100 0.122 0.000 0.847 160 G HN 0.615 nan 8.290 nan 0.000 0.548 161 R N -0.824 119.755 120.500 0.132 0.000 2.566 161 R HA 0.231 4.571 4.340 0.001 0.000 0.273 161 R C 0.588 176.918 176.300 0.050 0.000 0.981 161 R CA 0.095 56.244 56.100 0.083 0.000 1.091 161 R CB 0.080 30.402 30.300 0.036 0.000 0.924 161 R HN 0.568 nan 8.270 nan 0.000 0.411 162 V N 6.982 126.886 119.914 -0.018 0.000 2.370 162 V HA 0.001 4.122 4.120 0.001 0.000 0.257 162 V C 0.347 176.368 176.094 -0.122 0.000 1.064 162 V CA -0.340 61.868 62.300 -0.153 0.000 0.975 162 V CB 0.043 31.766 31.823 -0.167 0.000 1.067 162 V HN 0.861 nan 8.190 nan 0.000 0.485 163 N N 4.913 123.533 118.700 -0.133 0.000 2.620 163 N HA 0.248 4.988 4.740 0.001 0.000 0.307 163 N C 1.064 176.506 175.510 -0.114 0.000 1.316 163 N CA -0.845 52.148 53.050 -0.095 0.000 0.931 163 N CB 0.497 38.947 38.487 -0.063 0.000 1.116 163 N HN 0.207 nan 8.380 nan 0.000 0.573 164 K N -0.138 120.213 120.400 -0.082 0.000 1.977 164 K HA -0.185 4.135 4.320 0.001 0.000 0.218 164 K C 1.062 177.600 176.600 -0.103 0.000 1.051 164 K CA 2.137 58.377 56.287 -0.079 0.000 0.953 164 K CB -0.691 31.777 32.500 -0.053 0.000 0.727 164 K HN 0.470 nan 8.250 nan 0.000 0.445 165 D N -0.278 120.064 120.400 -0.096 0.000 2.123 165 D HA -0.142 4.499 4.640 0.001 0.000 0.196 165 D C 1.959 178.153 176.300 -0.177 0.000 0.992 165 D CA 1.474 55.411 54.000 -0.106 0.000 0.833 165 D CB -0.259 40.496 40.800 -0.074 0.000 0.954 165 D HN 0.119 nan 8.370 nan 0.000 0.455 166 V N 0.788 120.547 119.914 -0.259 0.000 2.667 166 V HA -0.178 3.943 4.120 0.001 0.000 0.252 166 V C 2.398 178.220 176.094 -0.453 0.000 1.065 166 V CA 1.442 63.451 62.300 -0.485 0.000 1.083 166 V CB -0.368 31.044 31.823 -0.684 0.000 0.692 166 V HN 0.195 nan 8.190 nan 0.000 0.468 167 E N 0.542 120.558 120.200 -0.307 0.000 2.051 167 E HA -0.247 4.104 4.350 0.001 0.000 0.192 167 E C 2.161 178.644 176.600 -0.195 0.000 0.991 167 E CA 1.618 57.870 56.400 -0.248 0.000 0.799 167 E CB -0.097 29.490 29.700 -0.188 0.000 0.748 167 E HN 0.695 nan 8.360 nan 0.000 0.449 168 E N 0.545 120.653 120.200 -0.153 0.000 2.058 168 E HA -0.215 4.136 4.350 0.001 0.000 0.194 168 E C 2.276 178.815 176.600 -0.101 0.000 0.997 168 E CA 1.281 57.617 56.400 -0.106 0.000 0.801 168 E CB -0.235 29.418 29.700 -0.078 0.000 0.746 168 E HN 0.396 nan 8.360 nan 0.000 0.450 169 I N 0.867 121.360 120.570 -0.128 0.000 2.361 169 I HA -0.267 3.904 4.170 0.001 0.000 0.251 169 I C 2.091 178.164 176.117 -0.074 0.000 1.133 169 I CA 0.974 62.220 61.300 -0.090 0.000 1.413 169 I CB 0.081 38.021 38.000 -0.100 0.000 1.073 169 I HN 0.121 nan 8.210 nan 0.000 0.424 170 I N -0.405 120.081 120.570 -0.141 0.000 2.233 170 I HA -0.270 3.901 4.170 0.001 0.000 0.243 170 I C 2.553 178.632 176.117 -0.063 0.000 1.093 170 I CA 1.101 62.347 61.300 -0.089 0.000 1.380 170 I CB -0.318 37.588 38.000 -0.157 0.000 1.067 170 I HN 0.084 nan 8.210 nan 0.000 0.413 171 S N 0.591 116.235 115.700 -0.094 0.000 2.383 171 S HA -0.259 4.211 4.470 0.001 0.000 0.229 171 S C 1.999 176.582 174.600 -0.029 0.000 1.030 171 S CA 1.894 60.053 58.200 -0.067 0.000 1.002 171 S CB -0.358 62.798 63.200 -0.075 0.000 0.829 171 S HN 0.458 nan 8.310 nan 0.000 0.467 172 M N 1.185 120.769 119.600 -0.026 0.000 2.200 172 M HA -0.003 4.478 4.480 0.001 0.000 0.265 172 M C 2.032 178.334 176.300 0.004 0.000 1.066 172 M CA 1.403 56.699 55.300 -0.008 0.000 1.127 172 M CB -0.287 32.310 32.600 -0.005 0.000 1.379 172 M HN 0.305 nan 8.290 nan 0.000 0.420 173 A N -0.033 122.795 122.820 0.012 0.000 1.930 173 A HA -0.058 4.263 4.320 0.001 0.000 0.217 173 A C 2.032 179.626 177.584 0.017 0.000 1.175 173 A CA 1.607 53.659 52.037 0.025 0.000 0.627 173 A CB -1.019 18.014 19.000 0.055 0.000 0.815 173 A HN 0.413 nan 8.150 nan 0.000 0.443 174 V N 0.870 120.794 119.914 0.017 0.000 2.233 174 V HA -0.284 3.837 4.120 0.001 0.000 0.247 174 V C 2.253 178.358 176.094 0.019 0.000 1.050 174 V CA 2.381 64.696 62.300 0.025 0.000 1.010 174 V CB -0.850 30.989 31.823 0.028 0.000 0.637 174 V HN 0.528 nan 8.190 nan 0.000 0.444 175 D N -0.029 120.379 120.400 0.013 0.000 2.106 175 D HA -0.206 4.435 4.640 0.001 0.000 0.191 175 D C 1.909 178.208 176.300 -0.001 0.000 0.997 175 D CA 1.704 55.709 54.000 0.009 0.000 0.834 175 D CB -0.562 40.241 40.800 0.006 0.000 0.956 175 D HN 0.404 nan 8.370 nan 0.000 0.448 176 D N 0.202 120.598 120.400 -0.007 0.000 2.157 176 D HA -0.152 4.489 4.640 0.001 0.000 0.191 176 D C 2.241 178.523 176.300 -0.030 0.000 1.004 176 D CA 0.674 54.659 54.000 -0.025 0.000 0.854 176 D CB -0.358 40.426 40.800 -0.027 0.000 0.936 176 D HN 0.226 nan 8.370 nan 0.000 0.446 177 L N 0.125 121.338 121.223 -0.016 0.000 2.179 177 L HA -0.049 4.291 4.340 0.001 0.000 0.208 177 L C 2.242 179.107 176.870 -0.008 0.000 1.096 177 L CA 0.831 55.660 54.840 -0.018 0.000 0.779 177 L CB -0.171 41.883 42.059 -0.008 0.000 0.922 177 L HN -0.016 nan 8.230 nan 0.000 0.443 178 E N 0.170 120.371 120.200 0.002 0.000 2.046 178 E HA -0.128 4.222 4.350 0.001 0.000 0.190 178 E C 1.039 177.638 176.600 -0.002 0.000 0.982 178 E CA 0.905 57.309 56.400 0.006 0.000 0.800 178 E CB -0.026 29.683 29.700 0.015 0.000 0.756 178 E HN 0.381 nan 8.360 nan 0.000 0.449 179 N N 0.390 119.085 118.700 -0.008 0.000 2.535 179 N HA 0.012 4.753 4.740 0.001 0.000 0.203 179 N C -0.426 175.069 175.510 -0.024 0.000 1.301 179 N CA 0.468 53.510 53.050 -0.013 0.000 0.859 179 N CB 0.005 38.484 38.487 -0.014 0.000 1.055 179 N HN 0.171 nan 8.380 nan 0.000 0.457 180 M N 0.509 120.094 119.600 -0.025 0.000 2.167 180 M HA 0.147 4.628 4.480 0.001 0.000 0.333 180 M C -1.120 175.164 176.300 -0.026 0.000 1.030 180 M CA -0.673 54.606 55.300 -0.036 0.000 0.963 180 M CB 1.179 33.752 32.600 -0.045 0.000 1.589 180 M HN -0.145 nan 8.290 nan 0.000 0.431 181 D N 6.774 127.158 120.400 -0.027 0.000 2.443 181 D HA 0.347 4.988 4.640 0.001 0.000 0.221 181 D C -1.016 175.274 176.300 -0.017 0.000 1.097 181 D CA -0.040 53.950 54.000 -0.017 0.000 0.865 181 D CB 0.569 41.361 40.800 -0.014 0.000 1.034 181 D HN 0.623 nan 8.370 nan 0.000 0.511 182 L N 0.000 121.215 121.223 -0.013 0.000 2.949 182 L HA 0.000 4.341 4.340 0.001 0.000 0.249 182 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 182 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 182 L HN 0.000 nan 8.230 nan 0.000 0.502