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 3lay_1_B DATA FIRST_RESID 44 DATA SEQUENCE LTTEQQATAQ KIYDDYYTQT SALRQQLISK RYEYNALLTA SSPDTAKINA DATA SEQUENCE VAKEMESLGQ KLDEQRVKRD VAMAQAGIP 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 44 L HA 0.000 nan 4.340 nan 0.000 0.249 44 L C 0.000 176.871 176.870 0.001 0.000 1.165 44 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 44 L CB 0.000 42.059 42.059 0.000 0.000 0.961 45 T N 0.956 115.512 114.554 0.004 0.000 2.926 45 T HA 0.093 4.443 4.350 0.000 0.000 0.307 45 T C 1.382 176.085 174.700 0.006 0.000 1.059 45 T CA 0.709 62.811 62.100 0.004 0.000 1.122 45 T CB 1.426 70.297 68.868 0.006 0.000 0.972 45 T HN 0.548 nan 8.240 nan 0.000 0.545 46 T N 0.454 115.011 114.554 0.005 0.000 2.720 46 T HA -0.184 4.166 4.350 0.000 0.000 0.268 46 T C 1.614 176.320 174.700 0.010 0.000 1.037 46 T CA 1.435 63.539 62.100 0.006 0.000 1.144 46 T CB -0.295 68.577 68.868 0.005 0.000 0.864 46 T HN 0.707 nan 8.240 nan 0.000 0.444 47 E N 0.850 121.056 120.200 0.010 0.000 2.152 47 E HA -0.132 4.218 4.350 0.000 0.000 0.192 47 E C 2.469 179.079 176.600 0.016 0.000 0.983 47 E CA 0.698 57.106 56.400 0.013 0.000 0.818 47 E CB -0.072 29.635 29.700 0.011 0.000 0.758 47 E HN 0.687 nan 8.360 nan 0.000 0.467 48 Q N -0.468 119.341 119.800 0.015 0.000 2.123 48 Q HA -0.148 4.192 4.340 0.000 0.000 0.199 48 Q C 2.341 178.355 176.000 0.024 0.000 0.966 48 Q CA 1.270 57.084 55.803 0.019 0.000 0.845 48 Q CB 0.154 28.901 28.738 0.015 0.000 0.907 48 Q HN 0.119 nan 8.270 nan 0.000 0.439 49 Q N 0.003 119.814 119.800 0.017 0.000 2.079 49 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 49 Q C 2.271 178.286 176.000 0.025 0.000 0.974 49 Q CA 1.162 56.974 55.803 0.015 0.000 0.840 49 Q CB -0.628 28.113 28.738 0.005 0.000 0.898 49 Q HN 0.625 nan 8.270 nan 0.000 0.430 50 A N 0.575 123.410 122.820 0.025 0.000 1.902 50 A HA -0.186 4.134 4.320 0.000 0.000 0.217 50 A C 2.354 179.964 177.584 0.043 0.000 1.181 50 A CA 2.010 54.065 52.037 0.031 0.000 0.623 50 A CB -0.986 18.028 19.000 0.024 0.000 0.818 50 A HN 0.529 nan 8.150 nan 0.000 0.443 51 T N 0.013 114.592 114.554 0.041 0.000 2.821 51 T HA 0.073 4.423 4.350 0.000 0.000 0.267 51 T C 2.168 176.912 174.700 0.073 0.000 1.046 51 T CA 1.319 63.447 62.100 0.047 0.000 1.139 51 T CB -0.309 68.581 68.868 0.036 0.000 0.871 51 T HN 0.573 nan 8.240 nan 0.000 0.454 52 A N 1.083 123.955 122.820 0.087 0.000 1.929 52 A HA -0.079 4.241 4.320 0.000 0.000 0.216 52 A C 2.248 179.962 177.584 0.217 0.000 1.176 52 A CA 1.546 53.678 52.037 0.159 0.000 0.628 52 A CB -0.591 18.489 19.000 0.134 0.000 0.816 52 A HN 0.389 nan 8.150 nan 0.000 0.444 53 Q N -0.031 119.846 119.800 0.128 0.000 2.124 53 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 53 Q C 2.117 178.214 176.000 0.161 0.000 0.977 53 Q CA 2.873 58.756 55.803 0.133 0.000 0.850 53 Q CB -0.572 28.211 28.738 0.075 0.000 0.901 53 Q HN 0.602 nan 8.270 nan 0.000 0.429 54 K N -0.472 119.999 120.400 0.119 0.000 2.062 54 K HA -0.010 4.310 4.320 0.000 0.000 0.205 54 K C 2.143 178.808 176.600 0.110 0.000 1.051 54 K CA 1.369 57.717 56.287 0.101 0.000 0.941 54 K CB -1.147 31.392 32.500 0.065 0.000 0.719 54 K HN 0.223 nan 8.250 nan 0.000 0.440 55 I N 0.113 120.746 120.570 0.105 0.000 2.142 55 I HA -0.199 3.971 4.170 0.000 0.000 0.240 55 I C 2.521 178.657 176.117 0.033 0.000 1.078 55 I CA 1.207 62.532 61.300 0.042 0.000 1.343 55 I CB -1.084 36.908 38.000 -0.012 0.000 1.046 55 I HN 0.627 nan 8.210 nan 0.000 0.405 56 Y N 0.692 121.009 120.300 0.028 0.000 2.224 56 Y HA -0.250 4.300 4.550 0.000 0.000 0.289 56 Y C 2.470 178.471 175.900 0.167 0.000 1.146 56 Y CA 1.820 59.943 58.100 0.038 0.000 1.182 56 Y CB -0.494 38.014 38.460 0.079 0.000 0.983 56 Y HN 0.266 nan 8.280 nan 0.000 0.524 57 D N -0.170 120.427 120.400 0.327 0.000 2.097 57 D HA -0.190 4.450 4.640 0.000 0.000 0.195 57 D C 1.827 178.242 176.300 0.192 0.000 0.989 57 D CA 1.559 55.725 54.000 0.277 0.000 0.827 57 D CB -0.520 40.389 40.800 0.182 0.000 0.966 57 D HN 0.282 nan 8.370 nan 0.000 0.456 58 D N -0.698 119.779 120.400 0.127 0.000 2.104 58 D HA -0.218 4.422 4.640 0.000 0.000 0.194 58 D C 2.008 178.347 176.300 0.063 0.000 0.994 58 D CA 0.895 54.940 54.000 0.076 0.000 0.830 58 D CB -0.298 40.532 40.800 0.049 0.000 0.959 58 D HN 0.265 nan 8.370 nan 0.000 0.452 59 Y N -0.135 120.114 120.300 -0.086 0.000 2.114 59 Y HA -0.290 4.260 4.550 0.000 0.000 0.284 59 Y C 1.977 177.814 175.900 -0.106 0.000 1.143 59 Y CA 1.781 59.779 58.100 -0.171 0.000 1.135 59 Y CB -0.812 37.429 38.460 -0.365 0.000 0.980 59 Y HN -0.002 nan 8.280 nan 0.000 0.499 60 Y N 0.469 120.743 120.300 -0.044 0.000 2.256 60 Y HA -0.237 4.313 4.550 0.000 0.000 0.288 60 Y C 2.678 178.485 175.900 -0.154 0.000 1.155 60 Y CA 1.951 59.964 58.100 -0.144 0.000 1.203 60 Y CB -1.125 37.372 38.460 0.063 0.000 0.980 60 Y HN 0.168 nan 8.280 nan 0.000 0.530 61 T N -1.174 113.410 114.554 0.050 0.000 2.770 61 T HA -0.183 4.167 4.350 0.000 0.000 0.263 61 T C 2.286 176.959 174.700 -0.044 0.000 1.039 61 T CA 1.599 63.707 62.100 0.013 0.000 1.142 61 T CB -0.622 68.264 68.868 0.031 0.000 0.868 61 T HN 0.463 nan 8.240 nan 0.000 0.435 62 Q N 1.168 120.922 119.800 -0.077 0.000 2.439 62 Q HA -0.065 4.275 4.340 0.000 0.000 0.211 62 Q C 2.029 177.949 176.000 -0.133 0.000 0.978 62 Q CA 1.712 57.463 55.803 -0.087 0.000 0.897 62 Q CB -1.147 27.547 28.738 -0.073 0.000 0.956 62 Q HN 0.792 nan 8.270 nan 0.000 0.483 63 T N -4.730 109.700 114.554 -0.207 0.000 3.111 63 T HA 0.144 4.494 4.350 0.000 0.000 0.284 63 T C 1.815 176.443 174.700 -0.120 0.000 0.983 63 T CA 0.813 62.786 62.100 -0.212 0.000 0.900 63 T CB -0.080 68.531 68.868 -0.429 0.000 1.132 63 T HN 0.518 nan 8.240 nan 0.000 0.531 64 S N 2.625 118.284 115.700 -0.069 0.000 2.365 64 S HA -0.131 4.339 4.470 0.000 0.000 0.225 64 S C 2.398 176.988 174.600 -0.018 0.000 1.039 64 S CA 1.174 59.361 58.200 -0.023 0.000 1.033 64 S CB -1.136 62.060 63.200 -0.007 0.000 0.887 64 S HN 0.754 nan 8.310 nan 0.000 0.447 65 A N 2.043 124.851 122.820 -0.021 0.000 1.877 65 A HA 0.082 4.402 4.320 0.000 0.000 0.216 65 A C 2.351 179.928 177.584 -0.011 0.000 1.186 65 A CA 1.474 53.505 52.037 -0.011 0.000 0.620 65 A CB -0.907 18.086 19.000 -0.012 0.000 0.822 65 A HN 0.493 nan 8.150 nan 0.000 0.443 66 L N -1.150 120.059 121.223 -0.023 0.000 1.994 66 L HA -0.229 4.111 4.340 0.000 0.000 0.208 66 L C 2.922 179.788 176.870 -0.008 0.000 1.071 66 L CA 1.742 56.571 54.840 -0.018 0.000 0.745 66 L CB -0.537 41.504 42.059 -0.029 0.000 0.892 66 L HN 0.370 nan 8.230 nan 0.000 0.431 67 R N -0.473 120.021 120.500 -0.010 0.000 2.094 67 R HA -0.265 4.075 4.340 0.000 0.000 0.239 67 R C 2.340 178.651 176.300 0.020 0.000 1.137 67 R CA 1.955 58.062 56.100 0.013 0.000 0.943 67 R CB -0.478 29.841 30.300 0.031 0.000 0.850 67 R HN 0.430 nan 8.270 nan 0.000 0.433 68 Q N 0.247 120.059 119.800 0.020 0.000 2.135 68 Q HA -0.262 4.078 4.340 0.000 0.000 0.204 68 Q C 2.128 178.151 176.000 0.039 0.000 0.981 68 Q CA 1.751 57.575 55.803 0.034 0.000 0.856 68 Q CB 0.107 28.862 28.738 0.027 0.000 0.902 68 Q HN 0.176 nan 8.270 nan 0.000 0.425 69 Q N 0.218 120.033 119.800 0.025 0.000 2.083 69 Q HA -0.131 4.209 4.340 0.000 0.000 0.198 69 Q C 1.861 177.877 176.000 0.026 0.000 0.969 69 Q CA 1.054 56.873 55.803 0.027 0.000 0.838 69 Q CB -0.382 28.364 28.738 0.014 0.000 0.900 69 Q HN 0.394 nan 8.270 nan 0.000 0.436 70 L N -0.119 121.111 121.223 0.011 0.000 2.083 70 L HA -0.110 4.230 4.340 0.000 0.000 0.209 70 L C 1.764 178.627 176.870 -0.011 0.000 1.083 70 L CA 1.538 56.376 54.840 -0.004 0.000 0.752 70 L CB -0.672 41.380 42.059 -0.011 0.000 0.899 70 L HN 0.277 nan 8.230 nan 0.000 0.433 71 I N -0.855 119.715 120.570 -0.001 0.000 2.226 71 I HA -0.239 3.931 4.170 0.000 0.000 0.245 71 I C 2.715 178.865 176.117 0.055 0.000 1.100 71 I CA 1.575 62.858 61.300 -0.028 0.000 1.374 71 I CB -1.669 36.351 38.000 0.034 0.000 1.057 71 I HN 0.373 nan 8.210 nan 0.000 0.413 72 S N 0.423 116.202 115.700 0.131 0.000 2.355 72 S HA -0.183 4.287 4.470 0.000 0.000 0.222 72 S C 1.989 176.684 174.600 0.159 0.000 1.031 72 S CA 1.344 59.663 58.200 0.198 0.000 0.993 72 S CB 0.002 63.275 63.200 0.122 0.000 0.859 72 S HN 0.177 nan 8.310 nan 0.000 0.453 73 K N 1.249 121.701 120.400 0.085 0.000 2.209 73 K HA 0.054 4.374 4.320 0.000 0.000 0.204 73 K C 2.118 178.768 176.600 0.083 0.000 1.048 73 K CA 0.969 57.300 56.287 0.073 0.000 0.940 73 K CB -0.376 32.142 32.500 0.030 0.000 0.729 73 K HN 0.267 nan 8.250 nan 0.000 0.451 74 R N -0.737 119.777 120.500 0.022 0.000 2.073 74 R HA -0.105 4.235 4.340 0.000 0.000 0.234 74 R C 1.754 178.090 176.300 0.061 0.000 1.134 74 R CA 1.525 57.613 56.100 -0.020 0.000 0.952 74 R CB -0.603 29.589 30.300 -0.181 0.000 0.850 74 R HN 0.188 nan 8.270 nan 0.000 0.433 75 Y N 0.635 120.985 120.300 0.084 0.000 2.242 75 Y HA -0.081 4.469 4.550 0.000 0.000 0.291 75 Y C 2.327 178.271 175.900 0.073 0.000 1.137 75 Y CA 1.718 59.859 58.100 0.069 0.000 1.181 75 Y CB -0.361 38.126 38.460 0.043 0.000 0.989 75 Y HN 0.303 nan 8.280 nan 0.000 0.527 76 E N -0.824 119.526 120.200 0.249 0.000 2.051 76 E HA -0.287 4.063 4.350 0.000 0.000 0.192 76 E C 2.055 178.753 176.600 0.164 0.000 0.991 76 E CA 1.189 57.690 56.400 0.168 0.000 0.799 76 E CB -0.453 29.330 29.700 0.138 0.000 0.748 76 E HN 0.491 nan 8.360 nan 0.000 0.449 77 Y N 2.264 122.594 120.300 0.051 0.000 2.069 77 Y HA -0.308 4.242 4.550 0.000 0.000 0.278 77 Y C 1.898 177.819 175.900 0.035 0.000 1.175 77 Y CA 2.360 60.479 58.100 0.031 0.000 1.134 77 Y CB -0.445 38.024 38.460 0.014 0.000 0.965 77 Y HN 0.125 nan 8.280 nan 0.000 0.498 78 N N 0.118 118.834 118.700 0.027 0.000 2.244 78 N HA -0.153 4.587 4.740 0.000 0.000 0.183 78 N C 1.988 177.474 175.510 -0.040 0.000 1.016 78 N CA 1.060 54.072 53.050 -0.062 0.000 0.866 78 N CB -0.405 38.115 38.487 0.054 0.000 0.980 78 N HN 0.504 nan 8.380 nan 0.000 0.430 79 A N 1.943 124.778 122.820 0.025 0.000 1.883 79 A HA -0.110 4.210 4.320 0.000 0.000 0.217 79 A C 2.377 179.945 177.584 -0.027 0.000 1.186 79 A CA 1.044 53.089 52.037 0.013 0.000 0.624 79 A CB -0.759 18.263 19.000 0.037 0.000 0.822 79 A HN 0.151 nan 8.150 nan 0.000 0.444 80 L N -0.750 120.446 121.223 -0.045 0.000 1.994 80 L HA -0.170 4.170 4.340 0.000 0.000 0.208 80 L C 2.573 179.376 176.870 -0.112 0.000 1.071 80 L CA 1.180 55.981 54.840 -0.065 0.000 0.745 80 L CB -0.621 41.407 42.059 -0.051 0.000 0.892 80 L HN 0.358 nan 8.230 nan 0.000 0.431 81 L N -0.263 120.834 121.223 -0.209 0.000 2.129 81 L HA -0.203 4.137 4.340 0.000 0.000 0.212 81 L C 2.346 179.148 176.870 -0.113 0.000 1.087 81 L CA 1.846 56.562 54.840 -0.206 0.000 0.757 81 L CB -0.881 40.987 42.059 -0.318 0.000 0.896 81 L HN 0.498 nan 8.230 nan 0.000 0.434 82 T N -3.202 111.301 114.554 -0.085 0.000 3.122 82 T HA 0.414 4.764 4.350 0.000 0.000 0.250 82 T C 0.738 175.417 174.700 -0.035 0.000 1.067 82 T CA 0.064 62.135 62.100 -0.049 0.000 0.966 82 T CB -0.085 68.763 68.868 -0.032 0.000 1.002 82 T HN 0.202 nan 8.240 nan 0.000 0.542 83 A N 1.930 124.728 122.820 -0.038 0.000 2.466 83 A HA 0.492 4.812 4.320 0.000 0.000 0.238 83 A C 1.892 179.463 177.584 -0.022 0.000 1.074 83 A CA 0.099 52.121 52.037 -0.025 0.000 0.774 83 A CB 0.178 19.164 19.000 -0.024 0.000 1.015 83 A HN 0.532 nan 8.150 nan 0.000 0.498 84 S N 0.711 116.402 115.700 -0.016 0.000 2.359 84 S HA -0.096 4.374 4.470 0.000 0.000 0.224 84 S C 0.891 175.483 174.600 -0.013 0.000 1.035 84 S CA 1.189 59.381 58.200 -0.013 0.000 1.018 84 S CB -0.675 62.520 63.200 -0.009 0.000 0.876 84 S HN 1.550 nan 8.310 nan 0.000 0.448 85 S N 2.887 118.580 115.700 -0.012 0.000 2.528 85 S HA 0.555 5.025 4.470 0.000 0.000 0.303 85 S C -2.823 171.768 174.600 -0.014 0.000 1.123 85 S CA -1.565 56.628 58.200 -0.011 0.000 1.138 85 S CB 0.868 64.063 63.200 -0.007 0.000 0.984 85 S HN 0.287 nan 8.310 nan 0.000 0.474 86 P HA 0.191 nan 4.420 nan 0.000 0.267 86 P C -0.908 176.383 177.300 -0.015 0.000 1.205 86 P CA 0.108 63.193 63.100 -0.025 0.000 0.765 86 P CB 0.525 32.206 31.700 -0.031 0.000 0.828 87 D N 2.437 122.830 120.400 -0.013 0.000 2.499 87 D HA 0.087 4.727 4.640 0.000 0.000 0.225 87 D C 1.024 177.327 176.300 0.004 0.000 1.124 87 D CA -0.315 53.684 54.000 -0.002 0.000 0.938 87 D CB 0.172 40.972 40.800 0.001 0.000 1.014 87 D HN 0.127 nan 8.370 nan 0.000 0.517 88 T N 1.813 116.370 114.554 0.005 0.000 2.592 88 T HA -0.281 4.069 4.350 0.000 0.000 0.267 88 T C 1.848 176.563 174.700 0.025 0.000 1.060 88 T CA 2.282 64.391 62.100 0.015 0.000 1.167 88 T CB -0.208 68.668 68.868 0.014 0.000 0.863 88 T HN 0.559 nan 8.240 nan 0.000 0.431 89 A N 1.179 124.011 122.820 0.020 0.000 1.917 89 A HA -0.186 4.134 4.320 0.000 0.000 0.219 89 A C 2.252 179.854 177.584 0.031 0.000 1.182 89 A CA 1.981 54.032 52.037 0.024 0.000 0.633 89 A CB -0.523 18.487 19.000 0.017 0.000 0.819 89 A HN 0.497 nan 8.150 nan 0.000 0.448 90 K N -0.875 119.543 120.400 0.029 0.000 2.211 90 K HA 0.030 4.350 4.320 0.000 0.000 0.203 90 K C 1.727 178.362 176.600 0.059 0.000 1.050 90 K CA 1.127 57.435 56.287 0.036 0.000 0.945 90 K CB -0.234 32.282 32.500 0.027 0.000 0.732 90 K HN 0.573 nan 8.250 nan 0.000 0.451 91 I N 1.131 121.739 120.570 0.063 0.000 2.333 91 I HA -0.232 3.938 4.170 0.000 0.000 0.246 91 I C 1.776 177.985 176.117 0.153 0.000 1.106 91 I CA 0.739 62.108 61.300 0.115 0.000 1.411 91 I CB -0.155 37.887 38.000 0.071 0.000 1.082 91 I HN 0.159 nan 8.210 nan 0.000 0.420 92 N N 1.142 119.899 118.700 0.096 0.000 2.244 92 N HA -0.107 4.633 4.740 0.000 0.000 0.183 92 N C 1.831 177.375 175.510 0.057 0.000 1.016 92 N CA 1.461 54.557 53.050 0.076 0.000 0.866 92 N CB -0.119 38.397 38.487 0.049 0.000 0.980 92 N HN 0.329 nan 8.380 nan 0.000 0.430 93 A N 0.439 123.292 122.820 0.055 0.000 1.929 93 A HA -0.007 4.313 4.320 0.000 0.000 0.216 93 A C 2.470 180.080 177.584 0.044 0.000 1.176 93 A CA 0.809 52.870 52.037 0.040 0.000 0.628 93 A CB -0.481 18.540 19.000 0.035 0.000 0.816 93 A HN 0.086 nan 8.150 nan 0.000 0.444 94 V N -0.118 119.842 119.914 0.075 0.000 2.427 94 V HA -0.205 3.915 4.120 0.000 0.000 0.248 94 V C 3.037 179.144 176.094 0.021 0.000 1.051 94 V CA 1.711 64.060 62.300 0.081 0.000 1.048 94 V CB -1.057 30.869 31.823 0.171 0.000 0.666 94 V HN 0.597 nan 8.190 nan 0.000 0.456 95 A N 0.043 122.871 122.820 0.013 0.000 1.908 95 A HA -0.238 4.082 4.320 0.000 0.000 0.218 95 A C 2.479 180.020 177.584 -0.072 0.000 1.181 95 A CA 2.334 54.308 52.037 -0.104 0.000 0.627 95 A CB -0.531 18.436 19.000 -0.055 0.000 0.818 95 A HN 0.433 nan 8.150 nan 0.000 0.445 96 K N -0.425 119.959 120.400 -0.025 0.000 2.097 96 K HA -0.118 4.202 4.320 0.000 0.000 0.206 96 K C 1.957 178.544 176.600 -0.022 0.000 1.049 96 K CA 1.632 57.907 56.287 -0.020 0.000 0.933 96 K CB -0.559 31.938 32.500 -0.004 0.000 0.717 96 K HN 0.821 nan 8.250 nan 0.000 0.442 97 E N -0.000 120.191 120.200 -0.015 0.000 2.077 97 E HA -0.100 4.250 4.350 0.000 0.000 0.193 97 E C 2.177 178.761 176.600 -0.028 0.000 0.989 97 E CA 1.643 58.036 56.400 -0.012 0.000 0.800 97 E CB -0.218 29.484 29.700 0.003 0.000 0.746 97 E HN 0.379 nan 8.360 nan 0.000 0.452 98 M N 0.496 120.064 119.600 -0.053 0.000 2.117 98 M HA -0.172 4.308 4.480 0.000 0.000 0.262 98 M C 2.421 178.679 176.300 -0.069 0.000 1.065 98 M CA 1.282 56.536 55.300 -0.077 0.000 1.114 98 M CB -0.275 32.236 32.600 -0.148 0.000 1.361 98 M HN 0.102 nan 8.290 nan 0.000 0.408 99 E N 0.442 120.600 120.200 -0.070 0.000 2.049 99 E HA -0.199 4.151 4.350 0.000 0.000 0.198 99 E C 1.916 178.495 176.600 -0.036 0.000 1.007 99 E CA 1.941 58.309 56.400 -0.054 0.000 0.809 99 E CB 0.109 29.781 29.700 -0.045 0.000 0.749 99 E HN 0.401 nan 8.360 nan 0.000 0.450 100 S N 0.529 116.213 115.700 -0.028 0.000 2.368 100 S HA -0.099 4.371 4.470 0.000 0.000 0.224 100 S C 2.001 176.591 174.600 -0.017 0.000 1.029 100 S CA 0.884 59.073 58.200 -0.019 0.000 0.988 100 S CB -0.200 62.991 63.200 -0.014 0.000 0.838 100 S HN 0.263 nan 8.310 nan 0.000 0.462 101 L N 1.056 122.268 121.223 -0.019 0.000 2.083 101 L HA -0.067 4.273 4.340 0.000 0.000 0.209 101 L C 2.733 179.595 176.870 -0.014 0.000 1.083 101 L CA 1.138 55.970 54.840 -0.015 0.000 0.752 101 L CB -1.050 41.001 42.059 -0.015 0.000 0.899 101 L HN 0.418 nan 8.230 nan 0.000 0.433 102 G N -0.835 107.952 108.800 -0.021 0.000 2.422 102 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 102 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 102 G C 1.527 176.421 174.900 -0.010 0.000 1.146 102 G CA 0.386 45.476 45.100 -0.018 0.000 0.769 102 G HN 0.404 nan 8.290 nan 0.000 0.547 103 Q N -0.090 119.703 119.800 -0.012 0.000 2.096 103 Q HA -0.047 4.293 4.340 0.000 0.000 0.197 103 Q C 2.935 178.933 176.000 -0.003 0.000 0.964 103 Q CA 1.216 57.014 55.803 -0.009 0.000 0.838 103 Q CB -0.073 28.658 28.738 -0.011 0.000 0.906 103 Q HN 0.327 nan 8.270 nan 0.000 0.444 104 K N 0.754 121.151 120.400 -0.004 0.000 2.089 104 K HA -0.187 4.133 4.320 0.000 0.000 0.210 104 K C 2.036 178.640 176.600 0.007 0.000 1.048 104 K CA 1.242 57.528 56.287 -0.002 0.000 0.926 104 K CB -0.816 31.680 32.500 -0.007 0.000 0.714 104 K HN 0.194 nan 8.250 nan 0.000 0.448 105 L N 1.373 122.603 121.223 0.011 0.000 2.017 105 L HA -0.142 4.198 4.340 0.000 0.000 0.208 105 L C 1.959 178.863 176.870 0.056 0.000 1.073 105 L CA 1.964 56.825 54.840 0.035 0.000 0.745 105 L CB -0.564 41.516 42.059 0.035 0.000 0.894 105 L HN 0.251 nan 8.230 nan 0.000 0.432 106 D N -0.432 119.985 120.400 0.027 0.000 2.104 106 D HA -0.200 4.440 4.640 0.000 0.000 0.194 106 D C 2.089 178.392 176.300 0.005 0.000 0.994 106 D CA 1.382 55.389 54.000 0.013 0.000 0.830 106 D CB -0.061 40.738 40.800 -0.002 0.000 0.959 106 D HN 0.473 nan 8.370 nan 0.000 0.452 107 E N 0.142 120.345 120.200 0.005 0.000 2.118 107 E HA -0.225 4.125 4.350 0.000 0.000 0.195 107 E C 2.049 178.653 176.600 0.006 0.000 0.992 107 E CA 0.849 57.248 56.400 -0.002 0.000 0.804 107 E CB 0.004 29.702 29.700 -0.003 0.000 0.741 107 E HN 0.128 nan 8.360 nan 0.000 0.458 108 Q N 0.494 120.317 119.800 0.038 0.000 2.167 108 Q HA -0.061 4.279 4.340 0.000 0.000 0.202 108 Q C 1.905 177.952 176.000 0.077 0.000 0.970 108 Q CA 1.193 57.046 55.803 0.084 0.000 0.855 108 Q CB -0.036 28.773 28.738 0.118 0.000 0.911 108 Q HN 0.150 nan 8.270 nan 0.000 0.438 109 R N -1.022 119.494 120.500 0.027 0.000 2.081 109 R HA -0.069 4.271 4.340 0.000 0.000 0.235 109 R C 2.170 178.364 176.300 -0.175 0.000 1.131 109 R CA 1.325 57.323 56.100 -0.170 0.000 0.960 109 R CB -0.345 29.876 30.300 -0.131 0.000 0.856 109 R HN 0.098 nan 8.270 nan 0.000 0.436 110 V N 0.960 120.817 119.914 -0.094 0.000 2.343 110 V HA -0.299 3.821 4.120 0.000 0.000 0.247 110 V C 2.337 178.376 176.094 -0.093 0.000 1.051 110 V CA 1.918 64.167 62.300 -0.085 0.000 1.036 110 V CB -0.417 31.375 31.823 -0.052 0.000 0.654 110 V HN 0.226 nan 8.190 nan 0.000 0.451 111 K N -0.612 119.744 120.400 -0.073 0.000 2.044 111 K HA -0.224 4.096 4.320 0.000 0.000 0.210 111 K C 2.272 178.805 176.600 -0.113 0.000 1.049 111 K CA 1.905 58.152 56.287 -0.067 0.000 0.927 111 K CB -0.624 31.856 32.500 -0.034 0.000 0.713 111 K HN 0.582 nan 8.250 nan 0.000 0.443 112 R N 0.625 121.015 120.500 -0.182 0.000 2.073 112 R HA -0.156 4.184 4.340 0.000 0.000 0.234 112 R C 1.842 177.972 176.300 -0.285 0.000 1.134 112 R CA 2.189 58.103 56.100 -0.311 0.000 0.952 112 R CB -0.416 29.517 30.300 -0.612 0.000 0.850 112 R HN 0.343 nan 8.270 nan 0.000 0.433 113 D N -0.099 120.154 120.400 -0.245 0.000 2.117 113 D HA -0.129 4.511 4.640 0.000 0.000 0.197 113 D C 1.942 178.176 176.300 -0.110 0.000 0.987 113 D CA 1.054 54.951 54.000 -0.171 0.000 0.829 113 D CB -0.172 40.547 40.800 -0.134 0.000 0.961 113 D HN 0.098 nan 8.370 nan 0.000 0.460 114 V N 1.297 121.154 119.914 -0.095 0.000 2.358 114 V HA -0.190 3.930 4.120 0.000 0.000 0.246 114 V C 2.503 178.562 176.094 -0.059 0.000 1.047 114 V CA 1.645 63.907 62.300 -0.064 0.000 1.035 114 V CB -0.707 31.084 31.823 -0.052 0.000 0.658 114 V HN 0.179 nan 8.190 nan 0.000 0.452 115 A N -0.468 122.307 122.820 -0.075 0.000 1.902 115 A HA -0.209 4.111 4.320 0.000 0.000 0.217 115 A C 2.246 179.798 177.584 -0.053 0.000 1.181 115 A CA 1.930 53.930 52.037 -0.062 0.000 0.623 115 A CB -0.417 18.540 19.000 -0.073 0.000 0.818 115 A HN 0.412 nan 8.150 nan 0.000 0.443 116 M N -0.531 119.026 119.600 -0.072 0.000 2.099 116 M HA -0.122 4.358 4.480 0.000 0.000 0.262 116 M C 2.592 178.880 176.300 -0.020 0.000 1.067 116 M CA 1.624 56.902 55.300 -0.036 0.000 1.124 116 M CB -1.369 31.210 32.600 -0.035 0.000 1.353 116 M HN 0.487 nan 8.290 nan 0.000 0.410 117 A N -0.285 122.517 122.820 -0.030 0.000 1.940 117 A HA -0.244 4.076 4.320 0.000 0.000 0.219 117 A C 2.101 179.676 177.584 -0.015 0.000 1.176 117 A CA 1.993 54.018 52.037 -0.020 0.000 0.631 117 A CB -0.757 18.228 19.000 -0.025 0.000 0.814 117 A HN 0.501 nan 8.150 nan 0.000 0.446 118 Q N -0.731 119.058 119.800 -0.019 0.000 2.119 118 Q HA 0.062 4.402 4.340 0.000 0.000 0.201 118 Q C 1.986 177.982 176.000 -0.008 0.000 0.972 118 Q CA 1.573 57.367 55.803 -0.014 0.000 0.847 118 Q CB -0.431 28.296 28.738 -0.018 0.000 0.903 118 Q HN 0.621 nan 8.270 nan 0.000 0.433 119 A N -0.922 121.894 122.820 -0.006 0.000 2.206 119 A HA 0.278 4.598 4.320 0.000 0.000 0.211 119 A C 1.485 179.071 177.584 0.004 0.000 1.158 119 A CA 0.838 52.876 52.037 0.002 0.000 0.761 119 A CB -0.708 18.297 19.000 0.008 0.000 0.801 119 A HN 0.530 nan 8.150 nan 0.000 0.473 120 G N -2.263 106.538 108.800 0.001 0.000 2.160 120 G HA2 -0.036 3.924 3.960 0.000 0.000 0.251 120 G HA3 -0.036 3.924 3.960 0.000 0.000 0.251 120 G C 0.371 175.275 174.900 0.007 0.000 1.008 120 G CA 0.483 45.584 45.100 0.003 0.000 0.724 120 G HN 1.623 nan 8.290 nan 0.000 0.514 121 I N 0.294 120.872 120.570 0.012 0.000 2.416 121 I HA 0.718 4.888 4.170 0.000 0.000 0.288 121 I C 0.067 176.194 176.117 0.018 0.000 1.051 121 I CA -1.608 59.705 61.300 0.020 0.000 1.375 121 I CB -0.702 37.321 38.000 0.038 0.000 1.407 121 I HN 0.166 nan 8.210 nan 0.000 0.516 122 P HA 0.000 nan 4.420 nan 0.000 0.216 122 P CA 0.000 63.106 63.100 0.011 0.000 0.800 122 P CB 0.000 31.705 31.700 0.009 0.000 0.726