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 3f7g_1_E DATA FIRST_RESID 78 DATA SEQUENCE GPAFPGMGSE ELRLASFYDW PLTAEVPPEL LAAAGFFHTG HQDKVRCFFC DATA SEQUENCE YGGLQSWKRG DDPWTEHAKW FPSCQFLLRS KGRDFVHSVQ ETHS 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 78 G HA2 0.000 nan 3.960 nan 0.000 0.244 78 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 78 G C 0.000 174.546 174.900 -0.589 0.000 0.946 78 G CA 0.000 45.045 45.100 -0.092 0.000 0.502 79 P HA 0.424 nan 4.420 nan 0.000 0.271 79 P C 0.926 177.957 177.300 -0.448 0.000 1.218 79 P CA 0.449 62.960 63.100 -0.981 0.000 0.780 79 P CB 1.291 32.891 31.700 -0.167 0.000 0.901 80 A N 2.560 125.153 122.820 -0.379 0.000 1.940 80 A HA -0.131 4.190 4.320 0.001 0.000 0.219 80 A C 0.781 178.370 177.584 0.010 0.000 1.176 80 A CA 1.387 53.327 52.037 -0.161 0.000 0.631 80 A CB -0.804 18.154 19.000 -0.070 0.000 0.814 80 A HN 0.525 nan 8.150 nan 0.000 0.446 81 F N -0.446 119.504 119.950 0.001 0.000 2.809 81 F HA 0.479 5.007 4.527 0.001 0.000 0.369 81 F C -2.613 173.273 175.800 0.143 0.000 1.225 81 F CA -3.448 54.608 58.000 0.093 0.000 1.201 81 F CB 1.175 40.346 39.000 0.286 0.000 1.527 81 F HN -0.052 nan 8.300 nan 0.000 0.565 82 P HA -0.118 nan 4.420 nan 0.000 0.216 82 P C 1.805 179.067 177.300 -0.064 0.000 1.153 82 P CA 2.060 65.234 63.100 0.124 0.000 0.858 82 P CB 0.146 31.902 31.700 0.094 0.000 0.789 83 G N -1.260 107.498 108.800 -0.071 0.000 2.516 83 G HA2 -0.216 3.745 3.960 0.001 0.000 0.221 83 G HA3 -0.216 3.745 3.960 0.001 0.000 0.221 83 G C 1.179 175.680 174.900 -0.664 0.000 1.107 83 G CA 0.632 45.569 45.100 -0.271 0.000 0.747 83 G HN 0.201 nan 8.290 nan 0.000 0.567 84 M N 1.252 120.235 119.600 -1.028 0.000 2.560 84 M HA 0.230 4.710 4.480 0.001 0.000 0.297 84 M C 2.163 177.973 176.300 -0.816 0.000 1.201 84 M CA -0.174 54.588 55.300 -0.897 0.000 0.973 84 M CB 0.487 32.362 32.600 -1.208 0.000 1.401 84 M HN 0.190 nan 8.290 nan 0.000 0.497 85 G N 0.117 108.450 108.800 -0.778 0.000 2.471 85 G HA2 -0.109 3.852 3.960 0.001 0.000 0.219 85 G HA3 -0.109 3.852 3.960 0.001 0.000 0.219 85 G C 0.802 175.255 174.900 -0.745 0.000 1.125 85 G CA 0.284 44.729 45.100 -1.091 0.000 0.775 85 G HN 0.475 nan 8.290 nan 0.000 0.548 86 S N 0.133 115.549 115.700 -0.472 0.000 2.455 86 S HA 0.150 4.621 4.470 0.001 0.000 0.278 86 S C 1.272 175.714 174.600 -0.263 0.000 1.216 86 S CA -0.131 57.894 58.200 -0.292 0.000 1.055 86 S CB 1.164 64.243 63.200 -0.201 0.000 0.939 86 S HN 0.493 nan 8.310 nan 0.000 0.494 87 E N 3.477 123.566 120.200 -0.185 0.000 2.085 87 E HA -0.245 4.106 4.350 0.001 0.000 0.194 87 E C 1.682 178.247 176.600 -0.059 0.000 0.994 87 E CA 1.754 58.095 56.400 -0.098 0.000 0.801 87 E CB -0.166 29.517 29.700 -0.028 0.000 0.743 87 E HN 0.936 nan 8.360 nan 0.000 0.453 88 E N 0.273 120.438 120.200 -0.058 0.000 2.070 88 E HA -0.233 4.118 4.350 0.001 0.000 0.197 88 E C 2.240 178.821 176.600 -0.032 0.000 1.004 88 E CA 1.291 57.669 56.400 -0.037 0.000 0.805 88 E CB -0.134 29.542 29.700 -0.041 0.000 0.744 88 E HN 0.348 nan 8.360 nan 0.000 0.451 89 L N 0.188 121.367 121.223 -0.074 0.000 2.056 89 L HA -0.154 4.187 4.340 0.001 0.000 0.207 89 L C 2.745 179.587 176.870 -0.047 0.000 1.078 89 L CA 1.111 55.903 54.840 -0.081 0.000 0.749 89 L CB -0.264 41.701 42.059 -0.157 0.000 0.901 89 L HN 0.182 nan 8.230 nan 0.000 0.433 90 R N -0.424 120.047 120.500 -0.048 0.000 2.091 90 R HA -0.197 4.144 4.340 0.001 0.000 0.238 90 R C 2.205 178.642 176.300 0.229 0.000 1.136 90 R CA 1.154 57.301 56.100 0.079 0.000 0.959 90 R CB -0.370 29.986 30.300 0.094 0.000 0.856 90 R HN 0.373 nan 8.270 nan 0.000 0.437 91 L N 0.438 121.757 121.223 0.159 0.000 2.056 91 L HA -0.131 4.209 4.340 0.001 0.000 0.207 91 L C 2.394 179.410 176.870 0.244 0.000 1.078 91 L CA 1.368 56.325 54.840 0.195 0.000 0.749 91 L CB -0.522 41.567 42.059 0.049 0.000 0.901 91 L HN 0.219 nan 8.230 nan 0.000 0.433 92 A N -0.154 122.755 122.820 0.149 0.000 1.978 92 A HA -0.254 4.067 4.320 0.001 0.000 0.220 92 A C 2.399 180.137 177.584 0.256 0.000 1.170 92 A CA 1.936 54.068 52.037 0.157 0.000 0.636 92 A CB -0.760 18.281 19.000 0.069 0.000 0.810 92 A HN 0.656 nan 8.150 nan 0.000 0.448 93 S N -1.187 114.617 115.700 0.173 0.000 2.469 93 S HA -0.080 4.391 4.470 0.001 0.000 0.238 93 S C 1.040 175.621 174.600 -0.032 0.000 0.998 93 S CA 0.989 59.242 58.200 0.088 0.000 0.957 93 S CB -0.719 62.449 63.200 -0.053 0.000 0.764 93 S HN 0.398 nan 8.310 nan 0.000 0.514 94 F N 2.021 122.038 119.950 0.113 0.000 2.663 94 F HA 0.275 4.802 4.527 0.001 0.000 0.299 94 F C 1.462 177.311 175.800 0.081 0.000 1.143 94 F CA -1.032 56.981 58.000 0.021 0.000 1.387 94 F CB -0.658 38.211 39.000 -0.219 0.000 1.019 94 F HN 0.348 nan 8.300 nan 0.000 0.523 95 Y N -1.651 118.794 120.300 0.241 0.000 2.333 95 Y HA -0.082 4.469 4.550 0.001 0.000 0.290 95 Y C 0.919 176.937 175.900 0.197 0.000 1.144 95 Y CA 1.043 59.252 58.100 0.181 0.000 1.228 95 Y CB -0.553 37.976 38.460 0.115 0.000 0.985 95 Y HN -0.074 nan 8.280 nan 0.000 0.542 96 D N -0.337 119.913 120.400 -0.250 0.000 2.670 96 D HA -0.004 4.636 4.640 0.001 0.000 0.255 96 D C -0.635 175.729 176.300 0.106 0.000 1.286 96 D CA -0.381 53.585 54.000 -0.056 0.000 0.830 96 D CB -0.562 40.128 40.800 -0.183 0.000 1.065 96 D HN 0.481 nan 8.370 nan 0.000 0.486 97 W N 3.849 125.099 121.300 -0.083 0.000 2.322 97 W HA 0.101 4.762 4.660 0.001 0.000 0.328 97 W C -2.200 174.269 176.519 -0.084 0.000 1.395 97 W CA -1.135 56.101 57.345 -0.182 0.000 1.267 97 W CB 0.686 30.109 29.460 -0.062 0.000 1.259 97 W HN -0.005 nan 8.180 nan 0.000 0.560 98 P HA -0.070 nan 4.420 nan 0.000 0.271 98 P C 0.730 177.792 177.300 -0.396 0.000 1.216 98 P CA -0.188 62.679 63.100 -0.389 0.000 0.771 98 P CB 1.093 32.557 31.700 -0.394 0.000 0.864 99 L N 2.959 124.079 121.223 -0.171 0.000 2.191 99 L HA -0.118 4.223 4.340 0.001 0.000 0.212 99 L C 2.442 179.243 176.870 -0.114 0.000 1.103 99 L CA 2.364 57.147 54.840 -0.096 0.000 0.769 99 L CB -2.425 39.614 42.059 -0.035 0.000 0.908 99 L HN 0.475 nan 8.230 nan 0.000 0.438 100 T N -3.341 111.124 114.554 -0.147 0.000 2.977 100 T HA -0.077 4.274 4.350 0.001 0.000 0.271 100 T C 1.927 176.553 174.700 -0.125 0.000 1.105 100 T CA 0.879 62.910 62.100 -0.115 0.000 1.116 100 T CB -0.279 68.524 68.868 -0.108 0.000 0.878 100 T HN 0.251 nan 8.240 nan 0.000 0.509 101 A N 1.700 124.379 122.820 -0.235 0.000 1.898 101 A HA 0.053 4.374 4.320 0.001 0.000 0.216 101 A C 1.400 179.011 177.584 0.045 0.000 1.181 101 A CA 1.328 53.259 52.037 -0.177 0.000 0.620 101 A CB -0.583 18.066 19.000 -0.585 0.000 0.819 101 A HN 0.634 nan 8.150 nan 0.000 0.442 102 E N -2.091 118.142 120.200 0.054 0.000 2.791 102 E HA -0.141 4.209 4.350 0.001 0.000 0.271 102 E C -0.902 175.779 176.600 0.136 0.000 1.044 102 E CA 0.454 56.908 56.400 0.090 0.000 0.814 102 E CB -1.842 27.895 29.700 0.063 0.000 1.400 102 E HN 0.325 nan 8.360 nan 0.000 0.423 103 V N 0.586 120.621 119.914 0.202 0.000 2.487 103 V HA 0.332 4.453 4.120 0.001 0.000 0.298 103 V C -2.178 173.913 176.094 -0.005 0.000 1.028 103 V CA -1.835 60.531 62.300 0.110 0.000 0.860 103 V CB 1.797 33.678 31.823 0.096 0.000 0.991 103 V HN -0.071 nan 8.190 nan 0.000 0.427 104 P HA 0.146 nan 4.420 nan 0.000 0.262 104 P C -2.116 174.878 177.300 -0.510 0.000 1.199 104 P CA -0.936 62.037 63.100 -0.211 0.000 0.763 104 P CB 0.295 31.909 31.700 -0.145 0.000 0.790 105 P HA -0.216 nan 4.420 nan 0.000 0.216 105 P C 1.210 177.995 177.300 -0.858 0.000 1.154 105 P CA 1.563 63.895 63.100 -1.280 0.000 0.865 105 P CB -0.012 31.116 31.700 -0.954 0.000 0.789 106 E N -1.201 118.724 120.200 -0.458 0.000 2.118 106 E HA -0.169 4.181 4.350 0.001 0.000 0.195 106 E C 1.748 178.190 176.600 -0.263 0.000 0.992 106 E CA 0.856 57.087 56.400 -0.281 0.000 0.804 106 E CB -0.522 29.081 29.700 -0.161 0.000 0.741 106 E HN 0.126 nan 8.360 nan 0.000 0.458 107 L N 0.250 121.300 121.223 -0.287 0.000 2.109 107 L HA -0.109 4.232 4.340 0.001 0.000 0.207 107 L C 2.116 178.792 176.870 -0.322 0.000 1.086 107 L CA 1.313 56.008 54.840 -0.241 0.000 0.760 107 L CB -0.509 41.448 42.059 -0.170 0.000 0.910 107 L HN 0.145 nan 8.230 nan 0.000 0.437 108 L N -1.090 119.844 121.223 -0.482 0.000 2.017 108 L HA -0.210 4.131 4.340 0.001 0.000 0.208 108 L C 2.623 179.386 176.870 -0.179 0.000 1.073 108 L CA 1.374 55.952 54.840 -0.437 0.000 0.745 108 L CB -0.755 40.725 42.059 -0.965 0.000 0.894 108 L HN 0.259 nan 8.230 nan 0.000 0.432 109 A N -0.251 122.402 122.820 -0.278 0.000 1.898 109 A HA -0.133 4.188 4.320 0.001 0.000 0.216 109 A C 2.493 180.050 177.584 -0.044 0.000 1.181 109 A CA 1.601 53.613 52.037 -0.041 0.000 0.620 109 A CB -0.735 18.244 19.000 -0.036 0.000 0.819 109 A HN 0.398 nan 8.150 nan 0.000 0.442 110 A N -0.304 122.454 122.820 -0.105 0.000 1.972 110 A HA 0.238 4.559 4.320 0.001 0.000 0.219 110 A C 2.213 179.688 177.584 -0.181 0.000 1.169 110 A CA 1.676 53.691 52.037 -0.038 0.000 0.635 110 A CB -0.708 18.280 19.000 -0.021 0.000 0.810 110 A HN 1.081 nan 8.150 nan 0.000 0.446 111 A N -1.855 120.605 122.820 -0.601 0.000 2.259 111 A HA 0.422 4.743 4.320 0.001 0.000 0.208 111 A C 1.641 178.936 177.584 -0.481 0.000 1.201 111 A CA 1.160 52.390 52.037 -1.345 0.000 0.824 111 A CB -0.884 17.475 19.000 -1.068 0.000 0.838 111 A HN 1.819 nan 8.150 nan 0.000 0.485 112 G N -2.125 106.618 108.800 -0.095 0.000 2.179 112 G HA2 -0.211 3.749 3.960 0.001 0.000 0.220 112 G HA3 -0.211 3.749 3.960 0.001 0.000 0.220 112 G C -0.050 174.790 174.900 -0.099 0.000 0.990 112 G CA -0.101 44.983 45.100 -0.028 0.000 0.646 112 G HN 0.348 nan 8.290 nan 0.000 0.517 113 F N 0.818 120.846 119.950 0.130 0.000 2.399 113 F HA 0.709 5.236 4.527 0.001 0.000 0.334 113 F C 0.690 176.605 175.800 0.192 0.000 1.097 113 F CA -1.081 56.960 58.000 0.068 0.000 1.076 113 F CB 0.991 39.980 39.000 -0.018 0.000 1.162 113 F HN 0.170 nan 8.300 nan 0.000 0.495 114 F N -0.478 119.602 119.950 0.216 0.000 2.579 114 F HA 0.478 5.005 4.527 0.001 0.000 0.324 114 F C -0.559 175.074 175.800 -0.278 0.000 1.058 114 F CA -1.245 56.707 58.000 -0.080 0.000 0.944 114 F CB 0.793 39.745 39.000 -0.080 0.000 1.245 114 F HN 0.463 nan 8.300 nan 0.000 0.477 115 H N 1.223 119.833 119.070 -0.767 0.000 2.690 115 H HA 0.132 4.689 4.556 0.001 0.000 0.314 115 H C 0.908 176.149 175.328 -0.144 0.000 1.069 115 H CA 0.267 55.953 56.048 -0.603 0.000 1.436 115 H CB 1.782 31.014 29.762 -0.883 0.000 1.462 115 H HN 0.999 nan 8.280 nan 0.000 0.511 116 T N 1.080 115.495 114.554 -0.233 0.000 2.995 116 T HA 0.048 4.399 4.350 0.001 0.000 0.269 116 T C 1.526 175.899 174.700 -0.544 0.000 1.091 116 T CA 0.842 62.793 62.100 -0.248 0.000 1.128 116 T CB 0.068 68.818 68.868 -0.198 0.000 0.891 116 T HN 0.884 nan 8.240 nan 0.000 0.492 117 G N 0.740 108.916 108.800 -1.040 0.000 2.213 117 G HA2 -0.178 3.783 3.960 0.001 0.000 0.226 117 G HA3 -0.178 3.783 3.960 0.001 0.000 0.226 117 G C -0.184 174.480 174.900 -0.394 0.000 0.992 117 G CA -0.009 44.574 45.100 -0.862 0.000 0.632 117 G HN 0.719 nan 8.290 nan 0.000 0.511 118 H N 1.128 120.050 119.070 -0.247 0.000 2.519 118 H HA 0.635 5.192 4.556 0.001 0.000 0.316 118 H C 1.061 176.420 175.328 0.051 0.000 1.065 118 H CA 0.161 56.172 56.048 -0.062 0.000 1.264 118 H CB 1.288 31.025 29.762 -0.041 0.000 1.413 118 H HN 0.489 nan 8.280 nan 0.000 0.465 119 Q N 1.035 120.943 119.800 0.180 0.000 1.795 119 Q HA -0.272 4.069 4.340 0.001 0.000 0.404 119 Q C 0.424 176.509 176.000 0.142 0.000 0.847 119 Q CA 2.122 57.985 55.803 0.101 0.000 0.799 119 Q CB -0.758 28.012 28.738 0.054 0.000 3.822 119 Q HN 0.873 nan 8.270 nan 0.000 0.742 120 D N 0.135 120.570 120.400 0.057 0.000 2.525 120 D HA 0.141 4.782 4.640 0.001 0.000 0.229 120 D C -0.781 175.782 176.300 0.439 0.000 1.202 120 D CA -0.101 53.894 54.000 -0.009 0.000 0.828 120 D CB 0.012 40.691 40.800 -0.202 0.000 1.008 120 D HN 0.252 nan 8.370 nan 0.000 0.493 121 K N 0.793 121.422 120.400 0.382 0.000 2.339 121 K HA 0.349 4.669 4.320 0.001 0.000 0.286 121 K C 0.304 177.093 176.600 0.316 0.000 1.050 121 K CA -0.493 55.973 56.287 0.299 0.000 0.956 121 K CB 2.059 34.648 32.500 0.149 0.000 0.990 121 K HN 0.135 nan 8.250 nan 0.000 0.475 122 V N 0.369 120.420 119.914 0.228 0.000 3.046 122 V HA 0.694 4.814 4.120 0.001 0.000 0.316 122 V C -0.653 175.350 176.094 -0.151 0.000 1.104 122 V CA -1.165 61.134 62.300 -0.002 0.000 1.006 122 V CB 2.105 33.916 31.823 -0.020 0.000 1.058 122 V HN 0.867 nan 8.190 nan 0.000 0.440 123 R N 0.877 121.124 120.500 -0.422 0.000 2.626 123 R HA 0.602 4.942 4.340 0.001 0.000 0.274 123 R C -1.337 174.794 176.300 -0.282 0.000 1.031 123 R CA -0.415 55.416 56.100 -0.448 0.000 0.898 123 R CB 1.864 31.677 30.300 -0.813 0.000 1.222 123 R HN 1.141 nan 8.270 nan 0.000 0.455 124 C N 5.581 124.880 119.300 -0.002 0.000 2.514 124 C HA 0.262 4.723 4.460 0.001 0.000 0.392 124 C C 1.934 177.035 174.990 0.185 0.000 1.294 124 C CA -0.598 58.402 59.018 -0.031 0.000 1.957 124 C CB -0.902 26.727 27.740 -0.184 0.000 2.541 124 C HN 0.896 nan 8.230 nan 0.000 0.569 125 F N 4.069 124.159 119.950 0.235 0.000 2.269 125 F HA 0.033 4.561 4.527 0.001 0.000 0.301 125 F C 1.435 177.397 175.800 0.271 0.000 1.082 125 F CA 1.240 59.431 58.000 0.318 0.000 1.360 125 F CB -0.736 38.275 39.000 0.019 0.000 1.041 125 F HN 0.593 nan 8.300 nan 0.000 0.512 126 F N 1.347 120.721 119.950 -0.960 0.000 2.188 126 F HA -0.022 4.506 4.527 0.001 0.000 0.289 126 F C 2.483 178.177 175.800 -0.177 0.000 1.082 126 F CA 1.322 58.867 58.000 -0.758 0.000 1.282 126 F CB -0.405 38.033 39.000 -0.937 0.000 1.060 126 F HN 0.214 nan 8.300 nan 0.000 0.493 127 C N -2.142 117.265 119.300 0.178 0.000 2.799 127 C HA 0.245 4.706 4.460 0.001 0.000 0.267 127 C C 1.159 176.216 174.990 0.112 0.000 1.257 127 C CA -0.356 58.761 59.018 0.166 0.000 1.702 127 C CB -1.687 26.183 27.740 0.217 0.000 1.934 127 C HN 0.656 nan 8.230 nan 0.000 0.594 128 Y N 1.405 121.672 120.300 -0.054 0.000 4.753 128 Y HA -0.161 4.390 4.550 0.001 0.000 0.232 128 Y C 1.045 176.833 175.900 -0.187 0.000 1.029 128 Y CA 0.599 58.675 58.100 -0.040 0.000 1.996 128 Y CB -1.489 36.967 38.460 -0.007 0.000 1.602 128 Y HN 0.631 nan 8.280 nan 0.000 0.621 129 G N 0.873 109.412 108.800 -0.436 0.000 2.365 129 G HA2 0.452 4.413 3.960 0.001 0.000 0.249 129 G HA3 0.452 4.413 3.960 0.001 0.000 0.249 129 G C 0.593 175.237 174.900 -0.427 0.000 1.288 129 G CA 0.187 44.653 45.100 -1.057 0.000 0.887 129 G HN 0.791 nan 8.290 nan 0.000 0.524 130 G N 0.783 109.502 108.800 -0.134 0.000 2.356 130 G HA2 0.581 4.542 3.960 0.001 0.000 0.322 130 G HA3 0.581 4.542 3.960 0.001 0.000 0.322 130 G C -0.554 174.431 174.900 0.141 0.000 1.125 130 G CA -0.612 44.489 45.100 0.002 0.000 0.885 130 G HN 0.612 nan 8.290 nan 0.000 0.467 131 L N 1.289 122.556 121.223 0.074 0.000 2.381 131 L HA 0.628 4.969 4.340 0.001 0.000 0.268 131 L C 0.039 176.907 176.870 -0.002 0.000 0.997 131 L CA -0.849 53.940 54.840 -0.084 0.000 0.818 131 L CB 2.436 44.380 42.059 -0.191 0.000 1.310 131 L HN 0.815 nan 8.230 nan 0.000 0.416 132 Q N -0.255 119.410 119.800 -0.225 0.000 2.857 132 Q HA 0.567 4.907 4.340 0.001 0.000 0.319 132 Q C -0.571 175.238 176.000 -0.318 0.000 0.963 132 Q CA -0.919 54.831 55.803 -0.090 0.000 0.770 132 Q CB 1.859 30.586 28.738 -0.018 0.000 1.492 132 Q HN 0.438 nan 8.270 nan 0.000 0.493 133 S N -0.993 114.644 115.700 -0.106 0.000 3.706 133 S HA -0.153 4.318 4.470 0.001 0.000 0.363 133 S C -1.016 173.498 174.600 -0.143 0.000 0.999 133 S CA 0.731 58.863 58.200 -0.114 0.000 1.143 133 S CB -1.755 61.355 63.200 -0.150 0.000 0.902 133 S HN 0.471 nan 8.310 nan 0.000 0.476 134 W N 1.858 123.158 121.300 0.000 0.000 2.210 134 W HA 0.500 5.161 4.660 0.002 0.000 0.330 134 W C 0.854 177.387 176.519 0.025 0.000 1.334 134 W CA -0.089 57.284 57.345 0.046 0.000 1.227 134 W CB 0.427 29.976 29.460 0.148 0.000 1.178 134 W HN 0.137 nan 8.180 nan 0.000 0.560 135 K N 2.031 122.579 120.400 0.246 0.000 2.426 135 K HA 0.362 4.683 4.320 0.001 0.000 0.251 135 K C -0.299 176.404 176.600 0.171 0.000 0.941 135 K CA -1.453 54.924 56.287 0.150 0.000 0.808 135 K CB 2.061 34.607 32.500 0.076 0.000 1.265 135 K HN 0.321 nan 8.250 nan 0.000 0.432 136 R N 0.596 121.168 120.500 0.121 0.000 2.537 136 R HA -0.044 4.297 4.340 0.001 0.000 0.281 136 R C 0.571 176.936 176.300 0.108 0.000 0.988 136 R CA 2.021 58.186 56.100 0.109 0.000 1.077 136 R CB -0.189 30.155 30.300 0.072 0.000 0.932 136 R HN 0.938 nan 8.270 nan 0.000 0.409 137 G N 3.118 111.989 108.800 0.118 0.000 2.234 137 G HA2 -0.235 3.726 3.960 0.001 0.000 0.235 137 G HA3 -0.235 3.726 3.960 0.001 0.000 0.235 137 G C -0.402 174.587 174.900 0.149 0.000 0.997 137 G CA 0.118 45.285 45.100 0.113 0.000 0.623 137 G HN 0.681 nan 8.290 nan 0.000 0.514 138 D N 1.429 121.947 120.400 0.197 0.000 2.487 138 D HA 0.412 5.053 4.640 0.001 0.000 0.243 138 D C 0.091 176.569 176.300 0.297 0.000 1.154 138 D CA 0.403 54.560 54.000 0.261 0.000 0.876 138 D CB 1.106 42.131 40.800 0.376 0.000 1.161 138 D HN 0.363 nan 8.370 nan 0.000 0.478 139 D N 2.823 123.396 120.400 0.288 0.000 2.359 139 D HA 0.196 4.837 4.640 0.001 0.000 0.230 139 D C -1.765 174.785 176.300 0.417 0.000 1.118 139 D CA -1.991 52.193 54.000 0.306 0.000 0.844 139 D CB 1.423 42.403 40.800 0.300 0.000 1.059 139 D HN -0.033 nan 8.370 nan 0.000 0.493 140 P HA -0.166 nan 4.420 nan 0.000 0.216 140 P C 0.945 178.623 177.300 0.629 0.000 1.157 140 P CA 1.368 64.751 63.100 0.473 0.000 0.880 140 P CB 0.023 31.801 31.700 0.130 0.000 0.791 141 W N -0.637 120.944 121.300 0.468 0.000 2.338 141 W HA -0.178 4.483 4.660 0.001 0.000 0.304 141 W C 2.487 179.348 176.519 0.571 0.000 1.212 141 W CA 1.328 58.935 57.345 0.438 0.000 1.264 141 W CB -1.292 28.250 29.460 0.137 0.000 1.142 141 W HN -0.071 nan 8.180 nan 0.000 0.512 142 T N 0.051 115.063 114.554 0.763 0.000 2.746 142 T HA -0.186 4.164 4.350 0.001 0.000 0.267 142 T C 1.454 176.367 174.700 0.354 0.000 1.039 142 T CA 1.466 63.869 62.100 0.506 0.000 1.142 142 T CB -0.304 68.766 68.868 0.338 0.000 0.866 142 T HN 0.059 nan 8.240 nan 0.000 0.444 143 E N 0.665 121.113 120.200 0.415 0.000 2.077 143 E HA -0.132 4.219 4.350 0.001 0.000 0.193 143 E C 1.955 178.866 176.600 0.518 0.000 0.989 143 E CA 1.117 57.735 56.400 0.365 0.000 0.800 143 E CB -0.559 29.324 29.700 0.305 0.000 0.746 143 E HN 0.683 nan 8.360 nan 0.000 0.452 144 H N 0.367 119.833 119.070 0.661 0.000 2.319 144 H HA -0.148 4.409 4.556 0.001 0.000 0.297 144 H C 1.983 177.604 175.328 0.488 0.000 1.097 144 H CA 1.643 58.149 56.048 0.763 0.000 1.285 144 H CB 0.176 30.424 29.762 0.810 0.000 1.368 144 H HN 0.211 nan 8.280 nan 0.000 0.495 145 A N 0.580 123.725 122.820 0.542 0.000 1.969 145 A HA -0.127 4.194 4.320 0.001 0.000 0.218 145 A C 2.198 179.793 177.584 0.019 0.000 1.169 145 A CA 1.321 53.514 52.037 0.260 0.000 0.635 145 A CB -0.216 18.895 19.000 0.185 0.000 0.810 145 A HN 0.384 nan 8.150 nan 0.000 0.445 146 K N -1.565 118.761 120.400 -0.124 0.000 2.057 146 K HA -0.181 4.139 4.320 0.001 0.000 0.207 146 K C 1.694 177.931 176.600 -0.606 0.000 1.049 146 K CA 1.821 57.797 56.287 -0.520 0.000 0.931 146 K CB -0.206 31.738 32.500 -0.925 0.000 0.714 146 K HN 0.773 nan 8.250 nan 0.000 0.440 147 W N -1.119 120.046 121.300 -0.225 0.000 2.735 147 W HA 0.181 4.841 4.660 0.001 0.000 0.264 147 W C 0.323 176.431 176.519 -0.684 0.000 1.233 147 W CA -0.443 56.543 57.345 -0.598 0.000 1.408 147 W CB 0.516 29.368 29.460 -1.013 0.000 1.038 147 W HN -0.159 nan 8.180 nan 0.000 0.603 148 F N 0.938 121.144 119.950 0.426 0.000 2.564 148 F HA 0.300 4.827 4.527 0.001 0.000 0.329 148 F C -1.685 174.294 175.800 0.298 0.000 1.458 148 F CA -1.848 56.374 58.000 0.371 0.000 1.117 148 F CB 0.432 39.709 39.000 0.461 0.000 1.383 148 F HN -0.288 nan 8.300 nan 0.000 0.571 149 P HA -0.165 nan 4.420 nan 0.000 0.225 149 P C 1.338 178.735 177.300 0.162 0.000 1.148 149 P CA 1.283 64.485 63.100 0.170 0.000 0.779 149 P CB 0.161 31.901 31.700 0.067 0.000 0.780 150 S N -2.007 113.813 115.700 0.201 0.000 2.575 150 S HA 0.029 4.500 4.470 0.001 0.000 0.215 150 S C 0.877 175.583 174.600 0.176 0.000 0.966 150 S CA -0.535 57.762 58.200 0.162 0.000 0.911 150 S CB -1.521 61.775 63.200 0.160 0.000 0.780 150 S HN 0.167 nan 8.310 nan 0.000 0.514 151 C N 2.804 122.235 119.300 0.220 0.000 2.651 151 C HA 0.229 4.690 4.460 0.001 0.000 0.410 151 C C 1.796 176.787 174.990 0.002 0.000 1.372 151 C CA -0.147 58.991 59.018 0.199 0.000 1.707 151 C CB -0.643 27.265 27.740 0.280 0.000 2.501 151 C HN 0.696 nan 8.230 nan 0.000 0.598 152 Q N 3.321 123.059 119.800 -0.102 0.000 2.230 152 Q HA -0.103 4.238 4.340 0.001 0.000 0.202 152 Q C 1.551 177.232 176.000 -0.532 0.000 0.963 152 Q CA 1.362 56.986 55.803 -0.298 0.000 0.866 152 Q CB -0.072 28.549 28.738 -0.196 0.000 0.931 152 Q HN 0.971 nan 8.270 nan 0.000 0.452 153 F N 1.644 120.996 119.950 -0.996 0.000 2.075 153 F HA -0.236 4.292 4.527 0.001 0.000 0.297 153 F C 1.939 177.582 175.800 -0.261 0.000 1.113 153 F CA 1.143 58.773 58.000 -0.617 0.000 1.218 153 F CB -0.398 38.287 39.000 -0.524 0.000 0.984 153 F HN 0.067 nan 8.300 nan 0.000 0.472 154 L N 0.587 121.632 121.223 -0.297 0.000 2.013 154 L HA -0.225 4.116 4.340 0.001 0.000 0.212 154 L C 2.146 178.786 176.870 -0.383 0.000 1.073 154 L CA 1.998 56.628 54.840 -0.350 0.000 0.753 154 L CB -1.100 40.769 42.059 -0.316 0.000 0.890 154 L HN 0.292 nan 8.230 nan 0.000 0.432 155 L N -0.835 120.237 121.223 -0.252 0.000 2.046 155 L HA -0.188 4.153 4.340 0.001 0.000 0.208 155 L C 2.839 179.558 176.870 -0.251 0.000 1.077 155 L CA 1.448 56.172 54.840 -0.193 0.000 0.747 155 L CB -0.492 41.503 42.059 -0.107 0.000 0.896 155 L HN 0.259 nan 8.230 nan 0.000 0.432 156 R N -0.750 119.574 120.500 -0.292 0.000 2.075 156 R HA -0.099 4.242 4.340 0.001 0.000 0.232 156 R C 2.447 178.534 176.300 -0.356 0.000 1.126 156 R CA 1.627 57.566 56.100 -0.270 0.000 0.963 156 R CB -0.353 29.813 30.300 -0.224 0.000 0.858 156 R HN 0.302 nan 8.270 nan 0.000 0.435 157 S N 0.538 115.906 115.700 -0.553 0.000 2.371 157 S HA -0.006 4.464 4.470 0.001 0.000 0.224 157 S C 1.614 175.781 174.600 -0.721 0.000 1.029 157 S CA 0.956 58.763 58.200 -0.655 0.000 0.978 157 S CB 0.126 62.779 63.200 -0.912 0.000 0.833 157 S HN 0.171 nan 8.310 nan 0.000 0.466 158 K N 0.519 120.436 120.400 -0.804 0.000 2.354 158 K HA 0.327 4.647 4.320 0.001 0.000 0.194 158 K C 0.969 177.339 176.600 -0.383 0.000 1.045 158 K CA 0.510 56.322 56.287 -0.791 0.000 1.026 158 K CB 0.155 31.997 32.500 -1.096 0.000 0.866 158 K HN 0.402 nan 8.250 nan 0.000 0.530 159 G N 1.663 110.305 108.800 -0.264 0.000 2.733 159 G HA2 -0.258 3.703 3.960 0.001 0.000 0.686 159 G HA3 -0.258 3.703 3.960 0.001 0.000 0.686 159 G C 0.326 175.202 174.900 -0.040 0.000 1.373 159 G CA -0.272 44.749 45.100 -0.132 0.000 0.838 159 G HN 0.141 nan 8.290 nan 0.000 0.588 160 R N 0.292 120.774 120.500 -0.031 0.000 2.081 160 R HA -0.100 4.241 4.340 0.001 0.000 0.235 160 R C 2.112 178.433 176.300 0.035 0.000 1.131 160 R CA 2.024 58.125 56.100 0.001 0.000 0.960 160 R CB -0.281 30.006 30.300 -0.022 0.000 0.856 160 R HN 0.659 nan 8.270 nan 0.000 0.436 161 D N 0.227 120.637 120.400 0.016 0.000 2.104 161 D HA -0.199 4.441 4.640 0.001 0.000 0.194 161 D C 1.518 177.867 176.300 0.082 0.000 0.994 161 D CA 1.110 55.125 54.000 0.025 0.000 0.830 161 D CB -0.369 40.433 40.800 0.004 0.000 0.959 161 D HN 0.101 nan 8.370 nan 0.000 0.452 162 F N 1.234 121.152 119.950 -0.053 0.000 2.069 162 F HA -0.231 4.297 4.527 0.001 0.000 0.298 162 F C 2.195 177.978 175.800 -0.028 0.000 1.113 162 F CA 1.180 59.146 58.000 -0.057 0.000 1.214 162 F CB -0.376 38.548 39.000 -0.126 0.000 0.978 162 F HN -0.182 nan 8.300 nan 0.000 0.474 163 V N 0.441 120.384 119.914 0.049 0.000 2.343 163 V HA -0.344 3.776 4.120 0.001 0.000 0.247 163 V C 2.591 178.626 176.094 -0.097 0.000 1.051 163 V CA 2.348 64.623 62.300 -0.041 0.000 1.036 163 V CB -1.120 30.743 31.823 0.067 0.000 0.654 163 V HN 0.534 nan 8.190 nan 0.000 0.451 164 H N -0.243 118.760 119.070 -0.111 0.000 2.353 164 H HA -0.156 4.401 4.556 0.001 0.000 0.300 164 H C 2.603 177.844 175.328 -0.145 0.000 1.090 164 H CA 1.985 57.969 56.048 -0.107 0.000 1.327 164 H CB 0.038 29.758 29.762 -0.070 0.000 1.383 164 H HN 0.456 nan 8.280 nan 0.000 0.508 165 S N -0.444 115.224 115.700 -0.054 0.000 2.355 165 S HA -0.093 4.378 4.470 0.001 0.000 0.222 165 S C 2.400 176.851 174.600 -0.249 0.000 1.031 165 S CA 1.297 59.423 58.200 -0.124 0.000 0.993 165 S CB -0.496 62.635 63.200 -0.116 0.000 0.859 165 S HN 0.249 nan 8.310 nan 0.000 0.453 166 V N 2.159 121.846 119.914 -0.378 0.000 2.295 166 V HA -0.143 3.978 4.120 0.001 0.000 0.246 166 V C 2.869 178.790 176.094 -0.289 0.000 1.049 166 V CA 1.808 63.889 62.300 -0.366 0.000 1.024 166 V CB -0.739 30.800 31.823 -0.473 0.000 0.648 166 V HN 0.476 nan 8.190 nan 0.000 0.447 167 Q N -0.336 119.289 119.800 -0.292 0.000 2.170 167 Q HA -0.239 4.102 4.340 0.001 0.000 0.203 167 Q C 2.252 178.059 176.000 -0.321 0.000 0.976 167 Q CA 1.717 57.344 55.803 -0.293 0.000 0.858 167 Q CB -0.262 28.315 28.738 -0.269 0.000 0.907 167 Q HN 0.768 nan 8.270 nan 0.000 0.433 168 E N 0.069 120.064 120.200 -0.341 0.000 2.058 168 E HA -0.138 4.213 4.350 0.001 0.000 0.194 168 E C 1.029 177.517 176.600 -0.186 0.000 0.997 168 E CA 1.607 57.829 56.400 -0.297 0.000 0.801 168 E CB 0.113 29.659 29.700 -0.258 0.000 0.746 168 E HN 0.373 nan 8.360 nan 0.000 0.450 169 T N -1.184 113.290 114.554 -0.134 0.000 3.473 169 T HA 0.063 4.414 4.350 0.001 0.000 0.247 169 T C -0.677 174.053 174.700 0.048 0.000 1.010 169 T CA 0.028 62.112 62.100 -0.027 0.000 0.940 169 T CB -0.618 68.216 68.868 -0.056 0.000 1.068 169 T HN 0.269 nan 8.240 nan 0.000 0.604 170 H N 0.391 119.364 119.070 -0.163 0.000 4.119 170 H HA -0.061 4.496 4.556 0.001 0.000 0.268 170 H C 0.355 175.536 175.328 -0.244 0.000 0.633 170 H CA 0.572 56.516 56.048 -0.173 0.000 0.755 170 H CB -1.036 28.650 29.762 -0.127 0.000 1.211 170 H HN 0.720 nan 8.280 nan 0.000 0.305 171 S N 0.000 115.554 115.700 -0.243 0.000 2.498 171 S HA 0.000 4.471 4.470 0.001 0.000 0.327 171 S CA 0.000 57.898 58.200 -0.503 0.000 1.107 171 S CB 0.000 62.873 63.200 -0.545 0.000 0.593 171 S HN 0.000 nan 8.310 nan 0.000 0.517