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 2p5m_1_C DATA FIRST_RESID 71 DATA SEQUENCE NPLSKLKRAL MDAFVKIDSA SHMIVLKTMP GNAQAIGALM DNLDWDEMMG DATA SEQUENCE TICGDDTILI ICRTPEDTEG VKNRLLELL 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 71 N HA 0.000 nan 4.740 nan 0.000 0.220 71 N C 0.000 175.525 175.510 0.025 0.000 1.280 71 N CA 0.000 53.062 53.050 0.021 0.000 0.885 71 N CB 0.000 38.496 38.487 0.016 0.000 1.341 72 P HA 0.048 nan 4.420 nan 0.000 0.221 72 P C 1.307 178.628 177.300 0.036 0.000 1.145 72 P CA 0.932 64.055 63.100 0.037 0.000 0.795 72 P CB 0.141 31.875 31.700 0.056 0.000 0.775 73 L N -1.829 119.424 121.223 0.049 0.000 2.592 73 L HA 0.059 4.399 4.340 -0.000 0.000 0.227 73 L C 2.024 178.904 176.870 0.017 0.000 1.127 73 L CA 0.296 55.162 54.840 0.043 0.000 0.884 73 L CB -0.493 41.619 42.059 0.088 0.000 1.065 73 L HN -0.068 nan 8.230 nan 0.000 0.457 74 S N 0.396 116.105 115.700 0.014 0.000 2.383 74 S HA -0.248 4.222 4.470 -0.000 0.000 0.229 74 S C 1.985 176.585 174.600 -0.000 0.000 1.030 74 S CA 1.563 59.767 58.200 0.007 0.000 1.002 74 S CB -0.067 63.137 63.200 0.007 0.000 0.829 74 S HN 0.375 nan 8.310 nan 0.000 0.467 75 K N 0.555 120.952 120.400 -0.004 0.000 2.025 75 K HA -0.053 4.267 4.320 -0.000 0.000 0.207 75 K C 2.137 178.728 176.600 -0.015 0.000 1.049 75 K CA 1.036 57.316 56.287 -0.010 0.000 0.933 75 K CB -0.263 32.228 32.500 -0.015 0.000 0.714 75 K HN 0.216 nan 8.250 nan 0.000 0.438 76 L N 1.905 123.113 121.223 -0.025 0.000 2.046 76 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 76 L C 2.212 179.070 176.870 -0.020 0.000 1.077 76 L CA 1.847 56.667 54.840 -0.033 0.000 0.747 76 L CB -0.570 41.451 42.059 -0.064 0.000 0.896 76 L HN 0.126 nan 8.230 nan 0.000 0.432 77 K N -0.606 119.786 120.400 -0.014 0.000 2.009 77 K HA -0.265 4.055 4.320 -0.000 0.000 0.210 77 K C 2.416 179.011 176.600 -0.009 0.000 1.049 77 K CA 1.832 58.109 56.287 -0.016 0.000 0.929 77 K CB -0.211 32.282 32.500 -0.010 0.000 0.714 77 K HN 0.252 nan 8.250 nan 0.000 0.440 78 R N -0.141 120.357 120.500 -0.004 0.000 2.094 78 R HA -0.178 4.162 4.340 -0.000 0.000 0.239 78 R C 2.303 178.608 176.300 0.009 0.000 1.137 78 R CA 1.754 57.856 56.100 0.002 0.000 0.943 78 R CB -0.398 29.903 30.300 0.001 0.000 0.850 78 R HN 0.361 nan 8.270 nan 0.000 0.433 79 A N 0.597 123.422 122.820 0.008 0.000 1.902 79 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 79 A C 2.168 179.776 177.584 0.041 0.000 1.181 79 A CA 1.241 53.289 52.037 0.018 0.000 0.623 79 A CB -0.556 18.449 19.000 0.008 0.000 0.818 79 A HN 0.292 nan 8.150 nan 0.000 0.443 80 L N -1.130 120.117 121.223 0.040 0.000 2.083 80 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 80 L C 2.694 179.620 176.870 0.094 0.000 1.083 80 L CA 0.991 55.881 54.840 0.082 0.000 0.752 80 L CB -0.477 41.581 42.059 -0.002 0.000 0.899 80 L HN 0.307 nan 8.230 nan 0.000 0.433 81 M N -0.689 118.935 119.600 0.040 0.000 2.202 81 M HA -0.194 4.286 4.480 -0.000 0.000 0.262 81 M C 1.494 177.831 176.300 0.060 0.000 1.063 81 M CA 1.591 56.915 55.300 0.041 0.000 1.097 81 M CB -1.030 31.579 32.600 0.016 0.000 1.382 81 M HN 0.197 nan 8.290 nan 0.000 0.413 82 D N -0.882 119.551 120.400 0.055 0.000 2.327 82 D HA 0.181 4.821 4.640 -0.000 0.000 0.205 82 D C 1.530 177.864 176.300 0.057 0.000 0.989 82 D CA 0.895 54.923 54.000 0.048 0.000 0.873 82 D CB 0.348 41.167 40.800 0.030 0.000 0.955 82 D HN 0.328 nan 8.370 nan 0.000 0.515 83 A N -0.327 122.541 122.820 0.081 0.000 2.390 83 A HA 0.175 4.495 4.320 -0.000 0.000 0.225 83 A C 0.380 178.022 177.584 0.096 0.000 1.232 83 A CA -0.502 51.576 52.037 0.068 0.000 0.964 83 A CB -0.093 18.934 19.000 0.046 0.000 1.064 83 A HN 0.115 nan 8.150 nan 0.000 0.525 84 F N 0.769 120.718 119.950 -0.002 0.000 2.538 84 F HA 0.344 4.871 4.527 -0.000 0.000 0.371 84 F C 0.932 176.733 175.800 0.002 0.000 1.087 84 F CA 0.484 58.485 58.000 0.001 0.000 1.250 84 F CB 1.055 40.057 39.000 0.004 0.000 1.110 84 F HN -0.099 nan 8.300 nan 0.000 0.570 85 V N 4.356 123.802 119.914 -0.781 0.000 2.840 85 V HA 0.177 4.296 4.120 -0.000 0.000 0.234 85 V C -0.266 175.243 176.094 -0.974 0.000 1.159 85 V CA 0.895 62.822 62.300 -0.620 0.000 1.194 85 V CB -0.062 31.564 31.823 -0.328 0.000 0.971 85 V HN 0.810 nan 8.190 nan 0.000 0.494 86 K N -0.337 119.364 120.400 -1.165 0.000 2.579 86 K HA 0.651 4.970 4.320 -0.000 0.000 0.284 86 K C -1.584 174.807 176.600 -0.349 0.000 0.990 86 K CA -0.679 55.181 56.287 -0.711 0.000 0.880 86 K CB 2.677 35.037 32.500 -0.233 0.000 1.488 86 K HN 0.106 nan 8.250 nan 0.000 0.425 87 I N 0.722 121.356 120.570 0.108 0.000 2.647 87 I HA 0.477 4.647 4.170 -0.000 0.000 0.295 87 I C -1.772 174.413 176.117 0.112 0.000 1.078 87 I CA -0.320 61.094 61.300 0.190 0.000 1.048 87 I CB 2.119 40.348 38.000 0.382 0.000 1.239 87 I HN 0.829 nan 8.210 nan 0.000 0.421 88 D N 3.439 123.884 120.400 0.075 0.000 2.596 88 D HA 0.645 5.285 4.640 -0.000 0.000 0.262 88 D C -1.562 174.770 176.300 0.053 0.000 1.210 88 D CA -0.014 54.020 54.000 0.056 0.000 0.873 88 D CB 2.556 43.377 40.800 0.034 0.000 1.408 88 D HN 0.547 nan 8.370 nan 0.000 0.441 89 S N -0.446 115.279 115.700 0.042 0.000 2.588 89 S HA 0.935 5.405 4.470 -0.000 0.000 0.275 89 S C -1.452 173.165 174.600 0.029 0.000 1.130 89 S CA -0.695 57.528 58.200 0.039 0.000 0.855 89 S CB 1.833 65.056 63.200 0.038 0.000 1.116 89 S HN 0.764 nan 8.310 nan 0.000 0.472 90 A N 0.901 123.739 122.820 0.031 0.000 2.488 90 A HA 0.863 5.183 4.320 -0.000 0.000 0.295 90 A C 0.429 178.034 177.584 0.036 0.000 1.045 90 A CA 0.046 52.100 52.037 0.028 0.000 0.703 90 A CB 0.761 19.780 19.000 0.031 0.000 1.271 90 A HN 2.186 nan 8.150 nan 0.000 0.400 91 S N 0.553 116.264 115.700 0.018 0.000 4.137 91 S HA -0.305 4.165 4.470 -0.000 0.000 0.550 91 S C 1.130 175.699 174.600 -0.052 0.000 1.887 91 S CA 1.811 60.017 58.200 0.010 0.000 4.230 91 S CB -1.369 61.917 63.200 0.143 0.000 0.378 91 S HN 1.064 nan 8.310 nan 0.000 0.490 92 H N 0.786 119.868 119.070 0.019 0.000 2.539 92 H HA 0.368 4.924 4.556 0.000 0.000 0.269 92 H C 0.345 175.690 175.328 0.028 0.000 0.980 92 H CA 0.562 56.623 56.048 0.023 0.000 1.152 92 H CB 0.023 29.797 29.762 0.020 0.000 1.407 92 H HN 0.283 nan 8.280 nan 0.000 0.564 93 M N 1.028 120.699 119.600 0.118 0.000 2.465 93 M HA 0.407 4.887 4.480 -0.000 0.000 0.316 93 M C -0.836 175.502 176.300 0.064 0.000 1.121 93 M CA -0.518 54.834 55.300 0.087 0.000 0.934 93 M CB 3.120 35.765 32.600 0.075 0.000 1.692 93 M HN -0.100 nan 8.290 nan 0.000 0.444 94 I N 2.167 122.776 120.570 0.064 0.000 2.433 94 I HA 0.468 4.638 4.170 -0.000 0.000 0.292 94 I C -0.930 175.220 176.117 0.055 0.000 1.001 94 I CA -1.016 60.322 61.300 0.063 0.000 1.119 94 I CB 2.027 40.074 38.000 0.078 0.000 1.289 94 I HN 0.298 nan 8.210 nan 0.000 0.438 95 V N 7.277 127.220 119.914 0.048 0.000 2.357 95 V HA 0.402 4.522 4.120 -0.000 0.000 0.284 95 V C -0.308 175.807 176.094 0.035 0.000 1.018 95 V CA -0.540 61.779 62.300 0.032 0.000 0.841 95 V CB 1.817 33.651 31.823 0.018 0.000 0.991 95 V HN 0.487 nan 8.190 nan 0.000 0.437 96 L N 6.037 127.279 121.223 0.031 0.000 2.319 96 L HA 0.591 4.931 4.340 -0.000 0.000 0.281 96 L C -0.240 176.606 176.870 -0.039 0.000 1.005 96 L CA -0.465 54.396 54.840 0.036 0.000 0.828 96 L CB 1.218 43.341 42.059 0.108 0.000 1.227 96 L HN 0.562 nan 8.230 nan 0.000 0.415 97 K N 3.230 123.546 120.400 -0.141 0.000 2.156 97 K HA 0.511 4.831 4.320 -0.000 0.000 0.271 97 K C -0.194 176.271 176.600 -0.225 0.000 0.995 97 K CA -0.519 55.670 56.287 -0.163 0.000 0.890 97 K CB 1.804 34.197 32.500 -0.178 0.000 1.073 97 K HN 0.669 nan 8.250 nan 0.000 0.454 98 T N -1.341 113.138 114.554 -0.125 0.000 2.883 98 T HA 0.446 4.796 4.350 -0.000 0.000 0.284 98 T C 0.394 175.048 174.700 -0.075 0.000 1.041 98 T CA -1.089 60.958 62.100 -0.089 0.000 1.007 98 T CB 0.786 69.640 68.868 -0.024 0.000 1.220 98 T HN 0.196 nan 8.240 nan 0.000 0.552 99 M N 1.295 120.869 119.600 -0.043 0.000 2.240 99 M HA 0.280 4.760 4.480 -0.000 0.000 0.317 99 M C -2.264 174.021 176.300 -0.025 0.000 1.087 99 M CA -2.201 53.080 55.300 -0.031 0.000 1.176 99 M CB -0.771 31.822 32.600 -0.012 0.000 1.439 99 M HN 0.458 nan 8.290 nan 0.000 0.452 100 P HA 0.063 nan 4.420 nan 0.000 0.264 100 P C 0.690 177.983 177.300 -0.013 0.000 1.183 100 P CA 1.047 64.136 63.100 -0.018 0.000 0.763 100 P CB 0.286 31.977 31.700 -0.015 0.000 0.807 101 G N 2.908 111.700 108.800 -0.012 0.000 2.168 101 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.263 101 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.263 101 G C 0.918 175.813 174.900 -0.008 0.000 0.977 101 G CA 0.025 45.120 45.100 -0.009 0.000 0.659 101 G HN 0.609 nan 8.290 nan 0.000 0.533 102 N N 0.015 118.710 118.700 -0.008 0.000 2.236 102 N HA 0.278 5.018 4.740 -0.000 0.000 0.196 102 N C 2.373 177.881 175.510 -0.004 0.000 1.114 102 N CA 0.755 53.803 53.050 -0.004 0.000 0.859 102 N CB 0.139 38.627 38.487 0.001 0.000 0.982 102 N HN 0.541 nan 8.380 nan 0.000 0.493 103 A N 1.355 124.170 122.820 -0.008 0.000 1.877 103 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 103 A C 2.168 179.747 177.584 -0.008 0.000 1.186 103 A CA 1.164 53.197 52.037 -0.007 0.000 0.620 103 A CB -0.267 18.727 19.000 -0.010 0.000 0.822 103 A HN 0.148 nan 8.150 nan 0.000 0.443 104 Q N -0.570 119.224 119.800 -0.009 0.000 2.124 104 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 104 Q C 2.434 178.425 176.000 -0.014 0.000 0.977 104 Q CA 1.531 57.328 55.803 -0.012 0.000 0.850 104 Q CB -0.675 28.057 28.738 -0.010 0.000 0.901 104 Q HN 0.668 nan 8.270 nan 0.000 0.429 105 A N 1.079 123.893 122.820 -0.011 0.000 1.877 105 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 105 A C 2.041 179.616 177.584 -0.015 0.000 1.186 105 A CA 1.184 53.214 52.037 -0.011 0.000 0.620 105 A CB -0.439 18.558 19.000 -0.006 0.000 0.822 105 A HN 0.251 nan 8.150 nan 0.000 0.443 106 I N 0.006 120.571 120.570 -0.008 0.000 2.315 106 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 106 I C 2.700 178.799 176.117 -0.031 0.000 1.117 106 I CA 1.402 62.695 61.300 -0.011 0.000 1.404 106 I CB -2.024 35.986 38.000 0.016 0.000 1.071 106 I HN 0.358 nan 8.210 nan 0.000 0.419 107 G N 1.060 109.844 108.800 -0.026 0.000 2.469 107 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.219 107 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.219 107 G C 1.882 176.751 174.900 -0.052 0.000 1.150 107 G CA 1.161 46.239 45.100 -0.036 0.000 0.763 107 G HN 0.485 nan 8.290 nan 0.000 0.561 108 A N 0.614 123.408 122.820 -0.043 0.000 1.877 108 A HA 0.049 4.369 4.320 -0.000 0.000 0.216 108 A C 2.472 180.015 177.584 -0.068 0.000 1.186 108 A CA 1.449 53.458 52.037 -0.047 0.000 0.620 108 A CB -0.466 18.514 19.000 -0.034 0.000 0.822 108 A HN 0.364 nan 8.150 nan 0.000 0.443 109 L N -1.280 119.901 121.223 -0.071 0.000 2.046 109 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 109 L C 2.923 179.696 176.870 -0.161 0.000 1.077 109 L CA 1.685 56.468 54.840 -0.095 0.000 0.747 109 L CB -0.521 41.492 42.059 -0.076 0.000 0.896 109 L HN 0.429 nan 8.230 nan 0.000 0.432 110 M N -0.558 118.940 119.600 -0.169 0.000 2.117 110 M HA -0.210 4.270 4.480 -0.000 0.000 0.262 110 M C 1.793 177.936 176.300 -0.261 0.000 1.065 110 M CA 1.585 56.728 55.300 -0.262 0.000 1.114 110 M CB -0.498 31.987 32.600 -0.191 0.000 1.361 110 M HN 0.191 nan 8.290 nan 0.000 0.408 111 D N 0.310 120.617 120.400 -0.154 0.000 2.178 111 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 111 D C 1.558 177.785 176.300 -0.121 0.000 0.980 111 D CA 0.996 54.926 54.000 -0.116 0.000 0.842 111 D CB -0.569 40.190 40.800 -0.067 0.000 0.948 111 D HN 0.305 nan 8.370 nan 0.000 0.472 112 N N 0.298 118.921 118.700 -0.127 0.000 2.309 112 N HA -0.084 4.656 4.740 -0.000 0.000 0.182 112 N C 1.636 177.068 175.510 -0.130 0.000 1.018 112 N CA 0.158 53.147 53.050 -0.102 0.000 0.876 112 N CB -0.206 38.232 38.487 -0.081 0.000 0.972 112 N HN 0.121 nan 8.380 nan 0.000 0.434 113 L N 1.244 122.313 121.223 -0.255 0.000 2.127 113 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 113 L C 0.400 177.164 176.870 -0.176 0.000 1.089 113 L CA 1.149 55.762 54.840 -0.378 0.000 0.757 113 L CB -1.238 40.179 42.059 -1.070 0.000 0.899 113 L HN 0.241 nan 8.230 nan 0.000 0.434 114 D N -1.813 118.512 120.400 -0.125 0.000 2.701 114 D HA -0.244 4.396 4.640 -0.000 0.000 0.235 114 D C -0.650 175.755 176.300 0.176 0.000 1.155 114 D CA 0.189 54.200 54.000 0.019 0.000 0.649 114 D CB -0.750 40.071 40.800 0.035 0.000 1.050 114 D HN 0.152 nan 8.370 nan 0.000 0.425 115 W N 0.698 122.002 121.300 0.006 0.000 2.253 115 W HA 0.231 4.891 4.660 -0.000 0.000 0.322 115 W C 1.456 177.980 176.519 0.008 0.000 1.342 115 W CA -0.726 56.623 57.345 0.006 0.000 1.218 115 W CB 0.228 29.692 29.460 0.006 0.000 1.205 115 W HN 0.030 nan 8.180 nan 0.000 0.551 116 D N 1.909 122.438 120.400 0.216 0.000 2.269 116 D HA -0.137 4.503 4.640 -0.000 0.000 0.208 116 D C 1.416 177.783 176.300 0.113 0.000 0.963 116 D CA 1.129 55.204 54.000 0.125 0.000 0.864 116 D CB 0.070 40.916 40.800 0.077 0.000 0.936 116 D HN 0.469 nan 8.370 nan 0.000 0.505 117 E N 0.182 120.458 120.200 0.127 0.000 2.204 117 E HA -0.026 4.324 4.350 -0.000 0.000 0.194 117 E C 0.707 177.391 176.600 0.141 0.000 0.989 117 E CA 0.571 57.033 56.400 0.104 0.000 0.824 117 E CB -0.046 29.691 29.700 0.061 0.000 0.756 117 E HN 0.340 nan 8.360 nan 0.000 0.477 118 M N 0.523 120.241 119.600 0.196 0.000 2.084 118 M HA 0.252 4.732 4.480 -0.000 0.000 0.351 118 M C 0.725 177.086 176.300 0.102 0.000 1.240 118 M CA 0.070 55.461 55.300 0.151 0.000 1.083 118 M CB 1.135 33.823 32.600 0.147 0.000 1.593 118 M HN 0.043 nan 8.290 nan 0.000 0.463 119 M N 1.364 121.012 119.600 0.081 0.000 2.200 119 M HA 0.089 4.569 4.480 -0.000 0.000 0.265 119 M C 0.950 177.276 176.300 0.043 0.000 1.066 119 M CA 0.994 56.330 55.300 0.059 0.000 1.127 119 M CB 0.121 32.753 32.600 0.054 0.000 1.379 119 M HN 0.945 nan 8.290 nan 0.000 0.420 120 G N -0.740 108.084 108.800 0.040 0.000 2.356 120 G HA2 0.375 4.335 3.960 -0.000 0.000 0.294 120 G HA3 0.375 4.335 3.960 -0.000 0.000 0.294 120 G C -1.389 173.521 174.900 0.018 0.000 1.423 120 G CA -0.570 44.543 45.100 0.021 0.000 0.806 120 G HN 0.136 nan 8.290 nan 0.000 0.527 121 T N -1.594 112.963 114.554 0.004 0.000 2.893 121 T HA 0.755 5.105 4.350 -0.000 0.000 0.291 121 T C -0.690 174.010 174.700 0.000 0.000 1.028 121 T CA -0.815 61.286 62.100 0.002 0.000 0.995 121 T CB 1.835 70.696 68.868 -0.011 0.000 1.051 121 T HN 0.665 nan 8.240 nan 0.000 0.470 122 I N 1.666 122.238 120.570 0.003 0.000 2.436 122 I HA 0.424 4.594 4.170 -0.000 0.000 0.289 122 I C -0.347 175.770 176.117 -0.001 0.000 1.010 122 I CA -0.774 60.527 61.300 0.000 0.000 1.098 122 I CB 1.279 39.281 38.000 0.003 0.000 1.266 122 I HN 0.795 nan 8.210 nan 0.000 0.434 123 C N 4.574 123.871 119.300 -0.004 0.000 2.382 123 C HA 0.766 5.226 4.460 -0.000 0.000 0.327 123 C C 1.243 176.229 174.990 -0.006 0.000 1.250 123 C CA -0.293 58.721 59.018 -0.006 0.000 1.707 123 C CB 1.046 28.781 27.740 -0.008 0.000 2.272 123 C HN 1.039 nan 8.230 nan 0.000 0.506 124 G N 1.263 110.059 108.800 -0.007 0.000 3.411 124 G HA2 0.177 4.137 3.960 -0.000 0.000 0.186 124 G HA3 0.177 4.137 3.960 -0.000 0.000 0.186 124 G C 0.513 175.408 174.900 -0.010 0.000 1.766 124 G CA 0.661 45.756 45.100 -0.008 0.000 0.971 124 G HN 0.685 nan 8.290 nan 0.000 0.590 125 D N -1.197 119.196 120.400 -0.011 0.000 2.490 125 D HA 0.028 4.668 4.640 -0.000 0.000 0.244 125 D C 1.283 177.574 176.300 -0.015 0.000 0.979 125 D CA 1.222 55.215 54.000 -0.012 0.000 0.924 125 D CB 0.324 41.117 40.800 -0.012 0.000 1.075 125 D HN 0.291 nan 8.370 nan 0.000 0.488 126 D N -1.471 118.917 120.400 -0.020 0.000 2.527 126 D HA 0.144 4.784 4.640 -0.000 0.000 0.224 126 D C -0.569 175.710 176.300 -0.034 0.000 1.217 126 D CA -0.050 53.933 54.000 -0.028 0.000 0.819 126 D CB 0.368 41.147 40.800 -0.034 0.000 1.061 126 D HN -0.081 nan 8.370 nan 0.000 0.515 127 T N 0.697 115.236 114.554 -0.025 0.000 2.881 127 T HA 0.573 4.923 4.350 -0.000 0.000 0.290 127 T C -0.366 174.328 174.700 -0.011 0.000 1.000 127 T CA -0.517 61.569 62.100 -0.023 0.000 0.978 127 T CB 1.831 70.685 68.868 -0.022 0.000 0.997 127 T HN 0.010 nan 8.240 nan 0.000 0.443 128 I N 3.070 123.637 120.570 -0.004 0.000 2.404 128 I HA 0.455 4.625 4.170 -0.000 0.000 0.293 128 I C -0.895 175.230 176.117 0.013 0.000 0.992 128 I CA -1.038 60.265 61.300 0.005 0.000 1.149 128 I CB 1.763 39.770 38.000 0.012 0.000 1.315 128 I HN 0.321 nan 8.210 nan 0.000 0.446 129 L N 8.148 129.379 121.223 0.014 0.000 2.272 129 L HA 0.564 4.904 4.340 -0.000 0.000 0.289 129 L C -0.689 176.198 176.870 0.027 0.000 1.032 129 L CA -0.005 54.848 54.840 0.022 0.000 0.810 129 L CB 0.844 42.914 42.059 0.018 0.000 1.205 129 L HN 0.390 nan 8.230 nan 0.000 0.422 130 I N 6.270 126.864 120.570 0.040 0.000 2.339 130 I HA 0.355 4.525 4.170 -0.000 0.000 0.290 130 I C -0.479 175.675 176.117 0.061 0.000 0.994 130 I CA -0.512 60.817 61.300 0.047 0.000 1.191 130 I CB 1.253 39.289 38.000 0.060 0.000 1.343 130 I HN 0.353 nan 8.210 nan 0.000 0.458 131 I N 5.572 126.178 120.570 0.059 0.000 2.315 131 I HA 0.303 4.473 4.170 -0.000 0.000 0.291 131 I C 0.092 176.263 176.117 0.090 0.000 1.006 131 I CA -0.284 61.060 61.300 0.074 0.000 1.265 131 I CB 0.774 38.806 38.000 0.053 0.000 1.387 131 I HN 0.581 nan 8.210 nan 0.000 0.475 132 C N 5.606 124.976 119.300 0.115 0.000 2.407 132 C HA 0.432 4.892 4.460 -0.000 0.000 0.366 132 C C 2.062 177.145 174.990 0.156 0.000 1.213 132 C CA -0.694 58.394 59.018 0.116 0.000 2.011 132 C CB 1.764 29.561 27.740 0.094 0.000 2.306 132 C HN 0.770 nan 8.230 nan 0.000 0.527 133 R N 0.317 120.896 120.500 0.131 0.000 2.115 133 R HA 0.035 4.375 4.340 -0.000 0.000 0.226 133 R C 0.654 177.102 176.300 0.247 0.000 1.100 133 R CA 1.373 57.564 56.100 0.153 0.000 0.980 133 R CB -0.303 30.052 30.300 0.090 0.000 0.875 133 R HN 0.933 nan 8.270 nan 0.000 0.445 134 T N -4.194 110.426 114.554 0.109 0.000 2.864 134 T HA 0.281 4.631 4.350 -0.000 0.000 0.299 134 T C -2.544 171.990 174.700 -0.277 0.000 1.166 134 T CA -2.023 60.020 62.100 -0.095 0.000 1.007 134 T CB 2.488 71.332 68.868 -0.040 0.000 1.219 134 T HN -0.332 nan 8.240 nan 0.000 0.506 135 P HA -0.080 nan 4.420 nan 0.000 0.216 135 P C 1.044 178.268 177.300 -0.127 0.000 1.150 135 P CA 1.232 64.168 63.100 -0.274 0.000 0.843 135 P CB 0.086 31.643 31.700 -0.238 0.000 0.787 136 E N -0.690 119.450 120.200 -0.100 0.000 2.072 136 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 136 E C 1.740 178.315 176.600 -0.042 0.000 0.985 136 E CA 1.154 57.520 56.400 -0.057 0.000 0.801 136 E CB -1.016 28.657 29.700 -0.045 0.000 0.750 136 E HN 0.245 nan 8.360 nan 0.000 0.452 137 D N -0.232 120.147 120.400 -0.035 0.000 2.144 137 D HA -0.098 4.542 4.640 -0.000 0.000 0.199 137 D C 1.752 178.056 176.300 0.005 0.000 0.984 137 D CA 1.405 55.399 54.000 -0.010 0.000 0.834 137 D CB -0.443 40.366 40.800 0.014 0.000 0.955 137 D HN 0.153 nan 8.370 nan 0.000 0.465 138 T N 1.101 115.651 114.554 -0.006 0.000 2.708 138 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 138 T C 1.719 176.430 174.700 0.018 0.000 1.037 138 T CA 0.964 63.074 62.100 0.016 0.000 1.146 138 T CB -0.074 68.790 68.868 -0.007 0.000 0.865 138 T HN 0.124 nan 8.240 nan 0.000 0.435 139 E N 0.800 120.997 120.200 -0.005 0.000 2.058 139 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 139 E C 2.612 179.210 176.600 -0.003 0.000 0.997 139 E CA 1.345 57.744 56.400 -0.003 0.000 0.801 139 E CB -0.870 28.821 29.700 -0.016 0.000 0.746 139 E HN 0.557 nan 8.360 nan 0.000 0.450 140 G N 1.066 109.855 108.800 -0.019 0.000 2.476 140 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 140 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 140 G C 1.857 176.735 174.900 -0.035 0.000 1.164 140 G CA 1.286 46.360 45.100 -0.044 0.000 0.768 140 G HN 0.211 nan 8.290 nan 0.000 0.560 141 V N 0.746 120.673 119.914 0.021 0.000 2.358 141 V HA -0.128 3.992 4.120 -0.000 0.000 0.246 141 V C 2.673 178.858 176.094 0.152 0.000 1.047 141 V CA 2.264 64.640 62.300 0.127 0.000 1.035 141 V CB -0.392 31.560 31.823 0.214 0.000 0.658 141 V HN 0.455 nan 8.190 nan 0.000 0.452 142 K N 0.299 120.757 120.400 0.096 0.000 2.032 142 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 142 K C 2.022 178.659 176.600 0.062 0.000 1.048 142 K CA 1.914 58.253 56.287 0.087 0.000 0.927 142 K CB -0.187 32.352 32.500 0.065 0.000 0.712 142 K HN 0.431 nan 8.250 nan 0.000 0.441 143 N N 0.798 119.517 118.700 0.032 0.000 2.166 143 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 143 N C 1.761 177.276 175.510 0.009 0.000 1.019 143 N CA 0.994 54.050 53.050 0.009 0.000 0.856 143 N CB -0.194 38.287 38.487 -0.010 0.000 0.993 143 N HN 0.235 nan 8.380 nan 0.000 0.426 144 R N 0.485 120.995 120.500 0.017 0.000 2.081 144 R HA 0.035 4.375 4.340 -0.000 0.000 0.235 144 R C 2.213 178.592 176.300 0.132 0.000 1.131 144 R CA 0.799 56.919 56.100 0.034 0.000 0.960 144 R CB -0.243 30.008 30.300 -0.081 0.000 0.856 144 R HN 0.199 nan 8.270 nan 0.000 0.436 145 L N 0.407 121.729 121.223 0.165 0.000 2.027 145 L HA -0.188 4.152 4.340 -0.000 0.000 0.206 145 L C 2.334 179.184 176.870 -0.033 0.000 1.074 145 L CA 1.134 56.033 54.840 0.097 0.000 0.745 145 L CB -0.418 41.700 42.059 0.100 0.000 0.898 145 L HN 0.217 nan 8.230 nan 0.000 0.433 146 L N -0.354 120.845 121.223 -0.039 0.000 2.127 146 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 146 L C 2.488 179.308 176.870 -0.083 0.000 1.089 146 L CA 1.224 56.008 54.840 -0.094 0.000 0.757 146 L CB -0.543 41.493 42.059 -0.038 0.000 0.899 146 L HN 0.317 nan 8.230 nan 0.000 0.434 147 E N 0.146 120.323 120.200 -0.038 0.000 2.160 147 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 147 E C 2.215 178.792 176.600 -0.039 0.000 0.991 147 E CA 1.051 57.434 56.400 -0.029 0.000 0.810 147 E CB -0.140 29.556 29.700 -0.008 0.000 0.742 147 E HN 0.524 nan 8.360 nan 0.000 0.466 148 L N 0.719 121.913 121.223 -0.048 0.000 2.376 148 L HA -0.016 4.324 4.340 -0.000 0.000 0.219 148 L C 1.197 178.007 176.870 -0.100 0.000 1.133 148 L CA 0.112 54.918 54.840 -0.057 0.000 0.816 148 L CB -0.260 41.773 42.059 -0.045 0.000 0.933 148 L HN 0.061 nan 8.230 nan 0.000 0.449 149 L N 0.000 121.128 121.223 -0.159 0.000 2.949 149 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 149 L CA 0.000 54.730 54.840 -0.183 0.000 0.813 149 L CB 0.000 41.867 42.059 -0.320 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502