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 3lr0_1_A DATA FIRST_RESID 40 DATA SEQUENCE AQRVALQLVA IVKLTRTALL YSDPDLRRAL LQDLESNEGV RVYPREKTDK DATA SEQUENCE FKLQPDESVN RLIEHDIRSR LGDDTVIAQS VNDIPGVWIS FKIDDDDYWV DATA SEQUENCE AL 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 40 A HA 0.000 nan 4.320 nan 0.000 0.244 40 A C 0.000 177.602 177.584 0.031 0.000 1.274 40 A CA 0.000 52.053 52.037 0.026 0.000 0.836 40 A CB 0.000 19.018 19.000 0.029 0.000 0.831 41 Q N -0.254 119.564 119.800 0.030 0.000 2.152 41 Q HA -0.180 4.162 4.340 0.003 0.000 0.206 41 Q C 2.333 178.346 176.000 0.022 0.000 0.985 41 Q CA 4.068 59.889 55.803 0.030 0.000 0.863 41 Q CB -1.518 27.237 28.738 0.027 0.000 0.904 41 Q HN 1.497 nan 8.270 nan 0.000 0.422 42 R N -0.149 120.361 120.500 0.017 0.000 2.081 42 R HA 0.090 4.432 4.340 0.003 0.000 0.235 42 R C 2.690 178.997 176.300 0.012 0.000 1.131 42 R CA 1.628 57.735 56.100 0.012 0.000 0.960 42 R CB -1.346 28.960 30.300 0.009 0.000 0.856 42 R HN 0.598 nan 8.270 nan 0.000 0.436 43 V N 0.727 120.650 119.914 0.016 0.000 2.358 43 V HA -0.130 3.992 4.120 0.003 0.000 0.246 43 V C 3.018 179.124 176.094 0.019 0.000 1.047 43 V CA 1.711 64.021 62.300 0.016 0.000 1.035 43 V CB -0.844 30.991 31.823 0.020 0.000 0.658 43 V HN 0.724 nan 8.190 nan 0.000 0.452 44 A N -0.142 122.693 122.820 0.025 0.000 1.908 44 A HA -0.176 4.146 4.320 0.003 0.000 0.218 44 A C 2.213 179.808 177.584 0.018 0.000 1.181 44 A CA 1.874 53.928 52.037 0.028 0.000 0.627 44 A CB -0.556 18.466 19.000 0.037 0.000 0.818 44 A HN 0.508 nan 8.150 nan 0.000 0.445 45 L N -0.890 120.341 121.223 0.013 0.000 2.093 45 L HA -0.237 4.105 4.340 0.003 0.000 0.208 45 L C 2.903 179.772 176.870 -0.001 0.000 1.085 45 L CA 1.431 56.274 54.840 0.005 0.000 0.755 45 L CB -0.594 41.468 42.059 0.005 0.000 0.904 45 L HN 0.481 nan 8.230 nan 0.000 0.435 46 Q N -0.036 119.764 119.800 -0.000 0.000 2.061 46 Q HA -0.215 4.127 4.340 0.003 0.000 0.204 46 Q C 2.378 178.373 176.000 -0.008 0.000 0.984 46 Q CA 1.451 57.251 55.803 -0.006 0.000 0.846 46 Q CB -0.237 28.499 28.738 -0.004 0.000 0.902 46 Q HN 0.513 nan 8.270 nan 0.000 0.421 47 L N -0.106 121.117 121.223 0.000 0.000 2.056 47 L HA -0.168 4.174 4.340 0.003 0.000 0.207 47 L C 2.396 179.263 176.870 -0.005 0.000 1.078 47 L CA 0.669 55.511 54.840 0.002 0.000 0.749 47 L CB -0.436 41.634 42.059 0.019 0.000 0.901 47 L HN 0.085 nan 8.230 nan 0.000 0.433 48 V N 0.107 120.019 119.914 -0.003 0.000 2.343 48 V HA -0.302 3.820 4.120 0.003 0.000 0.247 48 V C 2.744 178.819 176.094 -0.032 0.000 1.051 48 V CA 1.818 64.110 62.300 -0.012 0.000 1.036 48 V CB -0.824 30.995 31.823 -0.006 0.000 0.654 48 V HN 0.483 nan 8.190 nan 0.000 0.451 49 A N -0.068 122.734 122.820 -0.030 0.000 1.877 49 A HA -0.189 4.133 4.320 0.003 0.000 0.216 49 A C 2.177 179.727 177.584 -0.057 0.000 1.186 49 A CA 1.981 53.994 52.037 -0.040 0.000 0.620 49 A CB -0.563 18.419 19.000 -0.031 0.000 0.822 49 A HN 0.481 nan 8.150 nan 0.000 0.443 50 I N -0.411 120.128 120.570 -0.051 0.000 2.118 50 I HA -0.266 3.906 4.170 0.003 0.000 0.241 50 I C 2.401 178.457 176.117 -0.101 0.000 1.070 50 I CA 1.482 62.743 61.300 -0.064 0.000 1.327 50 I CB -0.335 37.637 38.000 -0.047 0.000 1.034 50 I HN 0.175 nan 8.210 nan 0.000 0.405 51 V N 0.644 120.499 119.914 -0.099 0.000 2.295 51 V HA -0.303 3.819 4.120 0.003 0.000 0.246 51 V C 2.405 178.334 176.094 -0.274 0.000 1.049 51 V CA 1.902 64.096 62.300 -0.178 0.000 1.024 51 V CB -0.694 31.073 31.823 -0.094 0.000 0.648 51 V HN 0.385 nan 8.190 nan 0.000 0.447 52 K N -0.263 120.033 120.400 -0.173 0.000 2.057 52 K HA -0.102 4.221 4.320 0.003 0.000 0.207 52 K C 2.115 178.620 176.600 -0.158 0.000 1.049 52 K CA 1.323 57.514 56.287 -0.160 0.000 0.931 52 K CB -0.311 32.137 32.500 -0.087 0.000 0.714 52 K HN 0.348 nan 8.250 nan 0.000 0.440 53 L N 0.565 121.710 121.223 -0.130 0.000 2.046 53 L HA -0.181 4.161 4.340 0.003 0.000 0.208 53 L C 2.388 179.175 176.870 -0.138 0.000 1.077 53 L CA 1.254 56.028 54.840 -0.109 0.000 0.747 53 L CB -0.678 41.331 42.059 -0.084 0.000 0.896 53 L HN 0.226 nan 8.230 nan 0.000 0.432 54 T N -0.950 113.488 114.554 -0.194 0.000 2.708 54 T HA -0.223 4.129 4.350 0.003 0.000 0.266 54 T C 2.003 176.516 174.700 -0.312 0.000 1.037 54 T CA 1.280 63.245 62.100 -0.224 0.000 1.146 54 T CB -0.213 68.513 68.868 -0.235 0.000 0.865 54 T HN 0.254 nan 8.240 nan 0.000 0.435 55 R N 0.543 120.725 120.500 -0.531 0.000 2.091 55 R HA -0.137 4.205 4.340 0.003 0.000 0.238 55 R C 2.422 178.603 176.300 -0.199 0.000 1.136 55 R CA 1.834 57.604 56.100 -0.551 0.000 0.959 55 R CB -0.614 29.280 30.300 -0.676 0.000 0.856 55 R HN 0.291 nan 8.270 nan 0.000 0.437 56 T N 0.670 115.156 114.554 -0.114 0.000 2.684 56 T HA -0.161 4.191 4.350 0.003 0.000 0.267 56 T C 1.802 176.566 174.700 0.106 0.000 1.036 56 T CA 1.502 63.635 62.100 0.054 0.000 1.148 56 T CB -0.351 68.538 68.868 0.034 0.000 0.863 56 T HN 0.495 nan 8.240 nan 0.000 0.436 57 A N 1.037 123.859 122.820 0.003 0.000 1.883 57 A HA -0.022 4.300 4.320 0.003 0.000 0.217 57 A C 2.345 179.937 177.584 0.013 0.000 1.186 57 A CA 1.272 53.316 52.037 0.010 0.000 0.624 57 A CB -0.900 18.079 19.000 -0.035 0.000 0.822 57 A HN 0.468 nan 8.150 nan 0.000 0.444 58 L N -1.247 119.952 121.223 -0.040 0.000 2.017 58 L HA -0.166 4.176 4.340 0.003 0.000 0.208 58 L C 2.576 179.419 176.870 -0.046 0.000 1.073 58 L CA 1.324 56.132 54.840 -0.054 0.000 0.745 58 L CB -0.389 41.599 42.059 -0.118 0.000 0.894 58 L HN 0.492 nan 8.230 nan 0.000 0.432 59 L N -0.805 120.383 121.223 -0.058 0.000 2.042 59 L HA -0.257 4.085 4.340 0.003 0.000 0.210 59 L C 1.815 178.525 176.870 -0.268 0.000 1.076 59 L CA 2.002 56.744 54.840 -0.163 0.000 0.749 59 L CB -0.624 41.314 42.059 -0.203 0.000 0.893 59 L HN 0.181 nan 8.230 nan 0.000 0.432 60 Y N -1.197 119.087 120.300 -0.027 0.000 2.461 60 Y HA 0.264 4.816 4.550 0.003 0.000 0.277 60 Y C 1.504 177.394 175.900 -0.017 0.000 1.182 60 Y CA 0.138 58.226 58.100 -0.020 0.000 1.276 60 Y CB -0.225 38.220 38.460 -0.024 0.000 1.087 60 Y HN 0.107 nan 8.280 nan 0.000 0.519 61 S N 0.967 116.712 115.700 0.074 0.000 2.572 61 S HA -0.057 4.415 4.470 0.003 0.000 0.279 61 S C -0.044 174.577 174.600 0.035 0.000 1.341 61 S CA -0.796 57.433 58.200 0.047 0.000 1.043 61 S CB 0.220 63.433 63.200 0.022 0.000 0.887 61 S HN 0.331 nan 8.310 nan 0.000 0.516 62 D N 4.255 124.674 120.400 0.032 0.000 2.434 62 D HA 0.145 4.787 4.640 0.003 0.000 0.252 62 D C -1.577 174.734 176.300 0.019 0.000 1.185 62 D CA -1.705 52.310 54.000 0.024 0.000 0.886 62 D CB 1.260 42.072 40.800 0.021 0.000 1.148 62 D HN 0.264 nan 8.370 nan 0.000 0.483 63 P HA -0.117 nan 4.420 nan 0.000 0.217 63 P C 0.671 177.982 177.300 0.018 0.000 1.148 63 P CA 0.929 64.039 63.100 0.017 0.000 0.828 63 P CB 0.303 32.012 31.700 0.014 0.000 0.783 64 D N -1.417 118.992 120.400 0.015 0.000 2.355 64 D HA 0.062 4.704 4.640 0.003 0.000 0.218 64 D C 1.293 177.601 176.300 0.014 0.000 1.004 64 D CA 0.615 54.624 54.000 0.015 0.000 0.880 64 D CB 0.171 40.978 40.800 0.012 0.000 0.911 64 D HN 0.249 nan 8.370 nan 0.000 0.528 65 L N -0.106 121.125 121.223 0.014 0.000 2.728 65 L HA 0.250 4.592 4.340 0.003 0.000 0.238 65 L C 2.113 178.990 176.870 0.012 0.000 1.143 65 L CA -0.164 54.683 54.840 0.012 0.000 0.937 65 L CB 0.330 42.395 42.059 0.010 0.000 1.225 65 L HN -0.190 nan 8.230 nan 0.000 0.507 66 R N 0.481 120.991 120.500 0.016 0.000 2.066 66 R HA -0.064 4.278 4.340 0.003 0.000 0.232 66 R C 2.339 178.650 176.300 0.018 0.000 1.131 66 R CA 1.170 57.281 56.100 0.019 0.000 0.955 66 R CB 0.173 30.490 30.300 0.028 0.000 0.851 66 R HN 0.179 nan 8.270 nan 0.000 0.432 67 R N 0.016 120.529 120.500 0.021 0.000 2.092 67 R HA 0.002 4.344 4.340 0.003 0.000 0.231 67 R C 2.096 178.401 176.300 0.008 0.000 1.119 67 R CA 1.288 57.399 56.100 0.019 0.000 0.970 67 R CB -0.788 29.526 30.300 0.023 0.000 0.864 67 R HN 0.281 nan 8.270 nan 0.000 0.440 68 A N 1.590 124.414 122.820 0.007 0.000 1.902 68 A HA -0.149 4.173 4.320 0.003 0.000 0.217 68 A C 2.216 179.797 177.584 -0.004 0.000 1.181 68 A CA 1.245 53.283 52.037 0.001 0.000 0.623 68 A CB -0.556 18.446 19.000 0.003 0.000 0.818 68 A HN 0.237 nan 8.150 nan 0.000 0.443 69 L N -0.036 121.185 121.223 -0.003 0.000 2.012 69 L HA -0.154 4.188 4.340 0.003 0.000 0.210 69 L C 2.236 179.096 176.870 -0.018 0.000 1.073 69 L CA 1.823 56.657 54.840 -0.009 0.000 0.748 69 L CB -0.513 41.542 42.059 -0.006 0.000 0.891 69 L HN 0.406 nan 8.230 nan 0.000 0.431 70 L N -0.859 120.354 121.223 -0.016 0.000 2.079 70 L HA -0.218 4.124 4.340 0.003 0.000 0.210 70 L C 2.757 179.602 176.870 -0.042 0.000 1.081 70 L CA 1.042 55.864 54.840 -0.030 0.000 0.752 70 L CB -0.793 41.252 42.059 -0.023 0.000 0.896 70 L HN 0.403 nan 8.230 nan 0.000 0.433 71 Q N -0.367 119.416 119.800 -0.028 0.000 2.084 71 Q HA -0.226 4.116 4.340 0.003 0.000 0.202 71 Q C 1.885 177.868 176.000 -0.028 0.000 0.978 71 Q CA 1.482 57.269 55.803 -0.027 0.000 0.844 71 Q CB -0.431 28.299 28.738 -0.014 0.000 0.898 71 Q HN 0.492 nan 8.270 nan 0.000 0.426 72 D N 0.427 120.813 120.400 -0.024 0.000 2.097 72 D HA -0.102 4.540 4.640 0.003 0.000 0.195 72 D C 2.150 178.431 176.300 -0.031 0.000 0.989 72 D CA 0.684 54.670 54.000 -0.024 0.000 0.827 72 D CB 0.051 40.839 40.800 -0.020 0.000 0.966 72 D HN 0.171 nan 8.370 nan 0.000 0.456 73 L N 0.646 121.846 121.223 -0.038 0.000 2.012 73 L HA -0.171 4.171 4.340 0.003 0.000 0.210 73 L C 2.661 179.500 176.870 -0.052 0.000 1.073 73 L CA 1.421 56.234 54.840 -0.046 0.000 0.748 73 L CB -0.463 41.566 42.059 -0.050 0.000 0.891 73 L HN 0.122 nan 8.230 nan 0.000 0.431 74 E N -0.241 119.924 120.200 -0.060 0.000 2.031 74 E HA -0.196 4.156 4.350 0.003 0.000 0.193 74 E C 2.214 178.788 176.600 -0.044 0.000 0.994 74 E CA 1.650 58.012 56.400 -0.064 0.000 0.800 74 E CB 0.105 29.759 29.700 -0.078 0.000 0.752 74 E HN 0.343 nan 8.360 nan 0.000 0.447 75 S N 0.555 116.235 115.700 -0.034 0.000 2.371 75 S HA -0.040 4.432 4.470 0.003 0.000 0.224 75 S C 1.594 176.180 174.600 -0.023 0.000 1.029 75 S CA 1.000 59.185 58.200 -0.025 0.000 0.978 75 S CB -0.120 63.069 63.200 -0.019 0.000 0.833 75 S HN 0.306 nan 8.310 nan 0.000 0.466 76 N N 0.444 119.129 118.700 -0.026 0.000 2.432 76 N HA 0.096 4.838 4.740 0.003 0.000 0.174 76 N C 0.981 176.475 175.510 -0.027 0.000 1.037 76 N CA 0.668 53.704 53.050 -0.023 0.000 0.892 76 N CB 0.097 38.571 38.487 -0.022 0.000 1.049 76 N HN 0.283 nan 8.380 nan 0.000 0.442 77 E N -0.553 119.628 120.200 -0.033 0.000 2.489 77 E HA 0.279 4.631 4.350 0.003 0.000 0.204 77 E C 0.708 177.284 176.600 -0.040 0.000 1.006 77 E CA 0.057 56.435 56.400 -0.036 0.000 0.936 77 E CB 0.313 29.989 29.700 -0.041 0.000 1.002 77 E HN 0.245 nan 8.360 nan 0.000 0.488 78 G N 0.823 109.598 108.800 -0.042 0.000 2.225 78 G HA2 -0.274 3.688 3.960 0.003 0.000 0.267 78 G HA3 -0.274 3.688 3.960 0.003 0.000 0.267 78 G C 0.034 174.897 174.900 -0.062 0.000 1.024 78 G CA 0.543 45.615 45.100 -0.047 0.000 0.784 78 G HN 0.179 nan 8.290 nan 0.000 0.507 79 V N 0.782 120.657 119.914 -0.066 0.000 2.334 79 V HA 0.451 4.573 4.120 0.003 0.000 0.281 79 V C 0.671 176.710 176.094 -0.092 0.000 1.016 79 V CA -0.742 61.514 62.300 -0.073 0.000 0.832 79 V CB 1.225 33.012 31.823 -0.060 0.000 0.999 79 V HN 0.393 nan 8.190 nan 0.000 0.439 80 R N 3.733 124.158 120.500 -0.125 0.000 2.207 80 R HA 0.624 4.966 4.340 0.003 0.000 0.334 80 R C -0.918 175.268 176.300 -0.190 0.000 1.013 80 R CA -0.467 55.505 56.100 -0.213 0.000 0.858 80 R CB 1.679 31.846 30.300 -0.221 0.000 1.094 80 R HN 0.493 nan 8.270 nan 0.000 0.457 81 V N 4.604 124.399 119.914 -0.198 0.000 2.472 81 V HA 0.413 4.535 4.120 0.003 0.000 0.290 81 V C -0.743 175.291 176.094 -0.100 0.000 1.037 81 V CA -0.622 61.693 62.300 0.024 0.000 0.908 81 V CB 0.942 32.835 31.823 0.117 0.000 0.985 81 V HN 0.599 nan 8.190 nan 0.000 0.454 82 Y N 4.303 124.814 120.300 0.351 0.000 2.545 82 Y HA 0.538 5.089 4.550 0.002 0.000 0.348 82 Y C -2.375 173.722 175.900 0.329 0.000 1.002 82 Y CA -2.907 55.401 58.100 0.347 0.000 1.039 82 Y CB 2.121 40.840 38.460 0.432 0.000 1.271 82 Y HN 0.426 nan 8.280 nan 0.000 0.467 83 P HA 0.079 nan 4.420 nan 0.000 0.268 83 P C -0.844 176.488 177.300 0.052 0.000 1.205 83 P CA -0.266 62.827 63.100 -0.012 0.000 0.771 83 P CB 0.860 32.537 31.700 -0.037 0.000 0.858 84 R N 2.483 122.833 120.500 -0.250 0.000 2.346 84 R HA 0.238 4.580 4.340 0.003 0.000 0.311 84 R C -0.203 176.001 176.300 -0.160 0.000 0.983 84 R CA -0.457 55.477 56.100 -0.277 0.000 0.880 84 R CB 0.702 30.453 30.300 -0.915 0.000 1.100 84 R HN 0.414 nan 8.270 nan 0.000 0.453 85 E N 3.191 123.399 120.200 0.013 0.000 2.214 85 E HA 0.126 4.478 4.350 0.003 0.000 0.274 85 E C 0.664 177.269 176.600 0.008 0.000 0.977 85 E CA -0.126 56.270 56.400 -0.007 0.000 0.827 85 E CB 1.610 31.329 29.700 0.032 0.000 1.130 85 E HN 0.746 nan 8.360 nan 0.000 0.394 86 K N 1.130 121.518 120.400 -0.020 0.000 2.152 86 K HA -0.145 4.177 4.320 0.003 0.000 0.206 86 K C 1.804 178.428 176.600 0.039 0.000 1.048 86 K CA 2.373 58.659 56.287 -0.002 0.000 0.933 86 K CB -1.210 31.279 32.500 -0.018 0.000 0.721 86 K HN 0.657 nan 8.250 nan 0.000 0.447 87 T N -1.449 113.124 114.554 0.033 0.000 3.113 87 T HA 0.047 4.399 4.350 0.003 0.000 0.256 87 T C 0.044 174.773 174.700 0.050 0.000 1.131 87 T CA -0.029 62.089 62.100 0.030 0.000 1.074 87 T CB -0.220 68.653 68.868 0.009 0.000 0.944 87 T HN 0.373 nan 8.240 nan 0.000 0.516 88 D N 3.795 124.262 120.400 0.111 0.000 2.451 88 D HA 0.102 4.744 4.640 0.003 0.000 0.254 88 D C 0.441 176.831 176.300 0.150 0.000 1.204 88 D CA 0.338 54.422 54.000 0.140 0.000 0.896 88 D CB 0.708 41.719 40.800 0.352 0.000 1.136 88 D HN 0.686 nan 8.370 nan 0.000 0.499 89 K N 1.663 122.060 120.400 -0.006 0.000 2.202 89 K HA 0.493 4.815 4.320 0.003 0.000 0.264 89 K C -0.341 176.214 176.600 -0.075 0.000 1.010 89 K CA -0.553 55.683 56.287 -0.085 0.000 0.940 89 K CB 0.690 33.103 32.500 -0.144 0.000 0.983 89 K HN 0.331 nan 8.250 nan 0.000 0.475 90 F N -2.564 117.299 119.950 -0.146 0.000 2.631 90 F HA 0.694 5.223 4.527 0.004 0.000 0.308 90 F C -1.312 174.407 175.800 -0.135 0.000 1.097 90 F CA -1.123 56.745 58.000 -0.221 0.000 0.952 90 F CB 1.013 39.905 39.000 -0.181 0.000 1.307 90 F HN 0.649 nan 8.300 nan 0.000 0.450 91 K N 3.044 123.500 120.400 0.093 0.000 2.345 91 K HA 0.740 5.063 4.320 0.003 0.000 0.255 91 K C -0.950 175.758 176.600 0.180 0.000 0.934 91 K CA -0.811 55.511 56.287 0.058 0.000 0.801 91 K CB 1.275 33.763 32.500 -0.020 0.000 1.137 91 K HN 0.910 nan 8.250 nan 0.000 0.424 92 L N 2.528 123.863 121.223 0.186 0.000 2.483 92 L HA 0.082 4.424 4.340 0.003 0.000 0.275 92 L C 0.925 177.863 176.870 0.114 0.000 1.220 92 L CA -0.808 54.138 54.840 0.177 0.000 0.833 92 L CB 0.670 42.820 42.059 0.152 0.000 1.102 92 L HN 0.712 nan 8.230 nan 0.000 0.490 93 Q N 2.647 122.513 119.800 0.111 0.000 2.386 93 Q HA 0.112 4.454 4.340 0.003 0.000 0.282 93 Q C -2.024 174.017 176.000 0.069 0.000 1.050 93 Q CA -1.188 54.667 55.803 0.086 0.000 0.918 93 Q CB 0.077 28.866 28.738 0.086 0.000 1.266 93 Q HN 0.332 nan 8.270 nan 0.000 0.423 94 P HA -0.036 nan 4.420 nan 0.000 0.272 94 P C -0.344 176.982 177.300 0.044 0.000 1.230 94 P CA -0.210 62.917 63.100 0.044 0.000 0.788 94 P CB 0.505 32.226 31.700 0.035 0.000 0.949 95 D N 1.488 121.911 120.400 0.038 0.000 2.551 95 D HA 0.092 4.735 4.640 0.003 0.000 0.223 95 D C -0.441 175.876 176.300 0.028 0.000 1.144 95 D CA 0.217 54.238 54.000 0.035 0.000 1.025 95 D CB -0.462 40.358 40.800 0.032 0.000 1.085 95 D HN 0.224 nan 8.370 nan 0.000 0.506 96 E N 0.912 121.130 120.200 0.029 0.000 2.288 96 E HA 0.400 4.752 4.350 0.003 0.000 0.268 96 E C 0.489 177.103 176.600 0.024 0.000 0.885 96 E CA -0.935 55.479 56.400 0.025 0.000 0.767 96 E CB 1.681 31.396 29.700 0.025 0.000 1.220 96 E HN 0.165 nan 8.360 nan 0.000 0.427 97 S N -0.113 115.599 115.700 0.020 0.000 4.150 97 S HA -0.274 4.198 4.470 0.003 0.000 0.541 97 S C 0.941 175.553 174.600 0.019 0.000 1.860 97 S CA 1.918 60.129 58.200 0.018 0.000 4.226 97 S CB -1.064 62.147 63.200 0.019 0.000 0.445 97 S HN 0.772 nan 8.310 nan 0.000 0.470 98 V N -0.154 119.774 119.914 0.022 0.000 3.085 98 V HA 0.477 4.599 4.120 0.003 0.000 0.345 98 V C 1.054 177.168 176.094 0.034 0.000 1.397 98 V CA 0.462 62.776 62.300 0.024 0.000 1.165 98 V CB 0.318 32.153 31.823 0.021 0.000 1.153 98 V HN 0.454 nan 8.190 nan 0.000 0.495 99 N N 2.203 120.925 118.700 0.038 0.000 2.069 99 N HA -0.106 4.636 4.740 0.003 0.000 0.191 99 N C 1.861 177.406 175.510 0.058 0.000 1.031 99 N CA 1.640 54.719 53.050 0.048 0.000 0.852 99 N CB -0.283 38.233 38.487 0.049 0.000 1.018 99 N HN 0.407 nan 8.380 nan 0.000 0.423 100 R N 0.359 120.892 120.500 0.055 0.000 2.092 100 R HA -0.031 4.311 4.340 0.003 0.000 0.231 100 R C 2.018 178.367 176.300 0.081 0.000 1.119 100 R CA 0.406 56.546 56.100 0.066 0.000 0.970 100 R CB -1.051 29.281 30.300 0.052 0.000 0.864 100 R HN 0.248 nan 8.270 nan 0.000 0.440 101 L N 1.142 122.399 121.223 0.057 0.000 2.056 101 L HA -0.029 4.313 4.340 0.003 0.000 0.207 101 L C 2.134 179.063 176.870 0.098 0.000 1.078 101 L CA 1.397 56.273 54.840 0.061 0.000 0.749 101 L CB -0.485 41.586 42.059 0.019 0.000 0.901 101 L HN 0.039 nan 8.230 nan 0.000 0.433 102 I N -0.460 120.155 120.570 0.074 0.000 2.194 102 I HA -0.340 3.832 4.170 0.003 0.000 0.246 102 I C 2.348 178.515 176.117 0.084 0.000 1.093 102 I CA 1.675 63.017 61.300 0.071 0.000 1.355 102 I CB -0.398 37.635 38.000 0.056 0.000 1.046 102 I HN 0.378 nan 8.210 nan 0.000 0.413 103 E N -0.358 119.898 120.200 0.093 0.000 2.072 103 E HA -0.280 4.072 4.350 0.003 0.000 0.191 103 E C 2.047 178.704 176.600 0.095 0.000 0.985 103 E CA 1.325 57.778 56.400 0.089 0.000 0.801 103 E CB -0.227 29.527 29.700 0.090 0.000 0.750 103 E HN 0.545 nan 8.360 nan 0.000 0.452 104 H N 1.056 120.146 119.070 0.033 0.000 2.321 104 H HA -0.133 4.424 4.556 0.002 0.000 0.300 104 H C 1.535 176.878 175.328 0.025 0.000 1.087 104 H CA 2.075 58.140 56.048 0.029 0.000 1.319 104 H CB 0.111 29.889 29.762 0.025 0.000 1.379 104 H HN 0.047 nan 8.280 nan 0.000 0.501 105 D N 0.246 120.742 120.400 0.161 0.000 2.104 105 D HA -0.154 4.488 4.640 0.003 0.000 0.194 105 D C 2.405 178.714 176.300 0.015 0.000 0.994 105 D CA 1.438 55.492 54.000 0.090 0.000 0.830 105 D CB -0.304 40.554 40.800 0.098 0.000 0.959 105 D HN 0.485 nan 8.370 nan 0.000 0.452 106 I N 0.748 121.332 120.570 0.023 0.000 2.163 106 I HA -0.266 3.906 4.170 0.003 0.000 0.243 106 I C 2.513 178.622 176.117 -0.013 0.000 1.085 106 I CA 1.167 62.475 61.300 0.013 0.000 1.347 106 I CB -0.140 37.880 38.000 0.034 0.000 1.044 106 I HN -0.065 nan 8.210 nan 0.000 0.408 107 R N 0.512 120.989 120.500 -0.039 0.000 2.096 107 R HA -0.143 4.199 4.340 0.003 0.000 0.235 107 R C 2.520 178.764 176.300 -0.093 0.000 1.127 107 R CA 1.666 57.729 56.100 -0.062 0.000 0.968 107 R CB -0.533 29.718 30.300 -0.081 0.000 0.861 107 R HN 0.487 nan 8.270 nan 0.000 0.440 108 S N 0.591 116.205 115.700 -0.144 0.000 2.419 108 S HA -0.124 4.348 4.470 0.003 0.000 0.235 108 S C 1.848 176.418 174.600 -0.050 0.000 1.019 108 S CA 0.873 59.004 58.200 -0.116 0.000 0.982 108 S CB -0.002 63.129 63.200 -0.115 0.000 0.789 108 S HN 0.180 nan 8.310 nan 0.000 0.490 109 R N 0.624 121.104 120.500 -0.032 0.000 2.123 109 R HA 0.434 4.776 4.340 0.003 0.000 0.209 109 R C 2.226 178.520 176.300 -0.009 0.000 1.078 109 R CA 0.677 56.769 56.100 -0.015 0.000 1.028 109 R CB -1.013 29.283 30.300 -0.007 0.000 0.939 109 R HN 0.442 nan 8.270 nan 0.000 0.463 110 L N -0.417 120.803 121.223 -0.006 0.000 2.477 110 L HA 0.288 4.630 4.340 0.003 0.000 0.220 110 L C 0.479 177.355 176.870 0.009 0.000 1.106 110 L CA 0.363 55.208 54.840 0.009 0.000 0.851 110 L CB 0.114 42.188 42.059 0.025 0.000 0.994 110 L HN 0.303 nan 8.230 nan 0.000 0.462 111 G N -0.130 108.666 108.800 -0.008 0.000 2.528 111 G HA2 -0.151 3.811 3.960 0.003 0.000 0.681 111 G HA3 -0.151 3.811 3.960 0.003 0.000 0.681 111 G C -0.708 174.181 174.900 -0.019 0.000 1.340 111 G CA -0.652 44.442 45.100 -0.011 0.000 0.855 111 G HN -0.016 nan 8.290 nan 0.000 0.649 112 D N -0.196 120.190 120.400 -0.023 0.000 2.312 112 D HA 0.062 4.704 4.640 0.003 0.000 0.211 112 D C 1.666 177.960 176.300 -0.010 0.000 0.964 112 D CA 1.063 55.048 54.000 -0.024 0.000 0.877 112 D CB 0.280 41.067 40.800 -0.022 0.000 0.924 112 D HN 0.388 nan 8.370 nan 0.000 0.515 113 D N -0.384 120.010 120.400 -0.009 0.000 2.349 113 D HA -0.006 4.636 4.640 0.003 0.000 0.224 113 D C 0.018 176.303 176.300 -0.025 0.000 1.029 113 D CA 0.351 54.343 54.000 -0.012 0.000 0.879 113 D CB -0.112 40.677 40.800 -0.018 0.000 0.906 113 D HN 0.054 nan 8.370 nan 0.000 0.528 114 T N 1.067 115.612 114.554 -0.016 0.000 2.853 114 T HA 0.150 4.502 4.350 0.003 0.000 0.298 114 T C 0.542 175.225 174.700 -0.028 0.000 0.978 114 T CA -0.187 61.906 62.100 -0.013 0.000 1.152 114 T CB 1.550 70.430 68.868 0.019 0.000 0.914 114 T HN -0.222 nan 8.240 nan 0.000 0.539 115 V N 5.562 125.432 119.914 -0.074 0.000 2.465 115 V HA 0.430 4.552 4.120 0.003 0.000 0.279 115 V C 0.235 176.334 176.094 0.008 0.000 1.045 115 V CA -0.512 61.704 62.300 -0.141 0.000 0.938 115 V CB 0.950 32.541 31.823 -0.388 0.000 0.986 115 V HN 0.729 nan 8.190 nan 0.000 0.467 116 I N 4.002 124.575 120.570 0.006 0.000 2.466 116 I HA 0.801 4.973 4.170 0.003 0.000 0.289 116 I C -0.020 176.150 176.117 0.089 0.000 1.026 116 I CA -0.302 61.056 61.300 0.097 0.000 1.078 116 I CB 1.900 39.957 38.000 0.094 0.000 1.249 116 I HN 0.719 nan 8.210 nan 0.000 0.429 117 A N 4.464 127.370 122.820 0.144 0.000 2.556 117 A HA 0.541 4.863 4.320 0.003 0.000 0.294 117 A C -0.087 177.611 177.584 0.190 0.000 1.091 117 A CA -0.608 51.510 52.037 0.135 0.000 0.704 117 A CB 1.747 20.760 19.000 0.022 0.000 1.300 117 A HN 0.794 nan 8.150 nan 0.000 0.406 118 Q N 0.060 119.947 119.800 0.145 0.000 2.392 118 Q HA 0.314 4.656 4.340 0.003 0.000 0.203 118 Q C 0.139 176.228 176.000 0.148 0.000 0.917 118 Q CA 0.848 56.748 55.803 0.162 0.000 0.939 118 Q CB 0.125 28.925 28.738 0.103 0.000 1.063 118 Q HN 0.917 nan 8.270 nan 0.000 0.516 119 S N -0.971 114.702 115.700 -0.044 0.000 2.537 119 S HA 0.655 5.127 4.470 0.003 0.000 0.271 119 S C -1.042 173.088 174.600 -0.784 0.000 1.148 119 S CA -0.858 57.169 58.200 -0.289 0.000 0.868 119 S CB 2.113 65.226 63.200 -0.144 0.000 1.115 119 S HN 0.018 nan 8.310 nan 0.000 0.461 120 V N 2.562 121.654 119.914 -1.371 0.000 2.577 120 V HA 0.514 4.636 4.120 0.003 0.000 0.303 120 V C -0.450 175.111 176.094 -0.889 0.000 1.042 120 V CA -0.846 60.607 62.300 -1.410 0.000 0.872 120 V CB 1.402 31.641 31.823 -2.640 0.000 0.998 120 V HN 1.053 nan 8.190 nan 0.000 0.423 121 N N 4.220 122.612 118.700 -0.514 0.000 2.716 121 N HA -0.204 4.538 4.740 0.003 0.000 0.250 121 N C 0.351 175.712 175.510 -0.248 0.000 1.033 121 N CA 1.329 54.191 53.050 -0.313 0.000 0.727 121 N CB -0.721 37.598 38.487 -0.279 0.000 0.950 121 N HN 0.985 nan 8.380 nan 0.000 0.541 122 D N -2.595 117.665 120.400 -0.233 0.000 2.911 122 D HA -0.207 4.435 4.640 0.003 0.000 0.199 122 D C -0.075 176.163 176.300 -0.103 0.000 1.041 122 D CA 0.950 54.865 54.000 -0.141 0.000 1.013 122 D CB -1.171 39.572 40.800 -0.096 0.000 1.093 122 D HN 0.523 nan 8.370 nan 0.000 0.431 123 I N 1.814 122.300 120.570 -0.140 0.000 2.307 123 I HA 0.247 4.420 4.170 0.003 0.000 0.289 123 I C -2.240 173.975 176.117 0.163 0.000 1.021 123 I CA -1.715 59.600 61.300 0.025 0.000 1.224 123 I CB 1.340 39.410 38.000 0.117 0.000 1.376 123 I HN -0.335 nan 8.210 nan 0.000 0.470 124 P HA 0.343 nan 4.420 nan 0.000 0.271 124 P C 0.118 177.621 177.300 0.340 0.000 1.218 124 P CA -0.022 63.201 63.100 0.206 0.000 0.780 124 P CB 1.012 32.776 31.700 0.108 0.000 0.901 125 G N -0.012 109.000 108.800 0.353 0.000 2.317 125 G HA2 0.288 4.250 3.960 0.003 0.000 0.293 125 G HA3 0.288 4.250 3.960 0.003 0.000 0.293 125 G C -1.812 173.167 174.900 0.132 0.000 1.287 125 G CA -0.585 44.589 45.100 0.124 0.000 0.850 125 G HN 0.306 nan 8.290 nan 0.000 0.515 126 V N 0.630 120.508 119.914 -0.060 0.000 2.318 126 V HA 0.511 4.633 4.120 0.003 0.000 0.271 126 V C -1.012 175.052 176.094 -0.049 0.000 1.030 126 V CA -0.160 62.153 62.300 0.021 0.000 0.844 126 V CB 0.377 32.205 31.823 0.007 0.000 1.015 126 V HN 0.509 nan 8.190 nan 0.000 0.460 127 W N 5.501 126.820 121.300 0.032 0.000 2.529 127 W HA 0.776 5.438 4.660 0.003 0.000 0.321 127 W C -0.353 176.267 176.519 0.168 0.000 1.047 127 W CA -0.492 56.891 57.345 0.063 0.000 1.216 127 W CB 1.438 30.806 29.460 -0.155 0.000 1.357 127 W HN 0.327 nan 8.180 nan 0.000 0.489 128 I N 3.460 124.325 120.570 0.492 0.000 2.534 128 I HA 0.232 4.404 4.170 0.003 0.000 0.288 128 I C 0.216 176.630 176.117 0.496 0.000 1.077 128 I CA -0.958 60.581 61.300 0.398 0.000 1.051 128 I CB 1.823 39.967 38.000 0.240 0.000 1.234 128 I HN 0.373 nan 8.210 nan 0.000 0.425 129 S N 5.856 121.740 115.700 0.307 0.000 2.617 129 S HA 0.768 5.240 4.470 0.003 0.000 0.269 129 S C -0.574 174.120 174.600 0.156 0.000 1.292 129 S CA -0.308 57.895 58.200 0.005 0.000 1.010 129 S CB 1.192 64.140 63.200 -0.419 0.000 0.944 129 S HN 0.534 nan 8.310 nan 0.000 0.536 130 F N -1.755 118.182 119.950 -0.021 0.000 2.711 130 F HA 0.810 5.339 4.527 0.004 0.000 0.313 130 F C -1.247 174.587 175.800 0.057 0.000 1.141 130 F CA -1.263 56.746 58.000 0.016 0.000 0.941 130 F CB 1.279 40.299 39.000 0.033 0.000 1.349 130 F HN 0.578 nan 8.300 nan 0.000 0.464 131 K N 1.615 122.164 120.400 0.249 0.000 2.426 131 K HA 0.708 5.031 4.320 0.003 0.000 0.251 131 K C -1.707 175.065 176.600 0.286 0.000 0.941 131 K CA -0.786 55.591 56.287 0.149 0.000 0.808 131 K CB 3.042 35.574 32.500 0.055 0.000 1.265 131 K HN 0.677 nan 8.250 nan 0.000 0.432 132 I N 3.299 124.035 120.570 0.277 0.000 2.439 132 I HA 0.114 4.286 4.170 0.003 0.000 0.283 132 I C -0.284 175.905 176.117 0.120 0.000 1.023 132 I CA -0.348 61.072 61.300 0.200 0.000 1.100 132 I CB 1.290 39.420 38.000 0.217 0.000 1.238 132 I HN 0.716 nan 8.210 nan 0.000 0.445 133 D N 3.777 124.214 120.400 0.063 0.000 3.845 133 D HA -0.345 4.298 4.640 0.003 0.000 0.144 133 D C 1.034 177.341 176.300 0.012 0.000 0.889 133 D CA 1.994 56.011 54.000 0.027 0.000 1.096 133 D CB -0.439 40.372 40.800 0.018 0.000 0.515 133 D HN 0.703 nan 8.370 nan 0.000 0.525 134 D N 0.997 121.394 120.400 -0.006 0.000 2.328 134 D HA 0.141 4.783 4.640 0.003 0.000 0.221 134 D C 0.015 176.275 176.300 -0.068 0.000 1.072 134 D CA 0.342 54.322 54.000 -0.033 0.000 0.850 134 D CB -0.137 40.644 40.800 -0.032 0.000 0.922 134 D HN 0.211 nan 8.370 nan 0.000 0.516 135 D N 0.952 121.316 120.400 -0.060 0.000 2.168 135 D HA 0.324 4.966 4.640 0.003 0.000 0.246 135 D C -0.859 175.271 176.300 -0.284 0.000 1.050 135 D CA -0.239 53.653 54.000 -0.180 0.000 0.857 135 D CB 1.621 42.337 40.800 -0.139 0.000 1.169 135 D HN 0.223 nan 8.370 nan 0.000 0.453 136 D N 1.332 121.442 120.400 -0.483 0.000 2.163 136 D HA 0.362 5.004 4.640 0.003 0.000 0.248 136 D C -0.493 175.283 176.300 -0.873 0.000 1.035 136 D CA -0.130 53.556 54.000 -0.523 0.000 0.872 136 D CB 1.418 41.963 40.800 -0.425 0.000 1.183 136 D HN 0.293 nan 8.370 nan 0.000 0.445 137 Y N -0.373 119.511 120.300 -0.692 0.000 2.581 137 Y HA 0.425 4.977 4.550 0.003 0.000 0.345 137 Y C -0.604 174.873 175.900 -0.705 0.000 1.036 137 Y CA -1.033 56.613 58.100 -0.757 0.000 1.042 137 Y CB 1.635 39.297 38.460 -1.330 0.000 1.289 137 Y HN 0.313 nan 8.280 nan 0.000 0.471 138 W N 0.661 122.029 121.300 0.114 0.000 2.627 138 W HA 0.743 5.404 4.660 0.002 0.000 0.339 138 W C -1.261 175.494 176.519 0.395 0.000 1.058 138 W CA -0.963 56.567 57.345 0.308 0.000 1.223 138 W CB 1.524 31.330 29.460 0.578 0.000 1.389 138 W HN 0.062 nan 8.180 nan 0.000 0.541 139 V N 2.948 123.265 119.914 0.671 0.000 2.398 139 V HA 0.721 4.843 4.120 0.003 0.000 0.286 139 V C -0.083 176.079 176.094 0.113 0.000 1.026 139 V CA -0.942 61.586 62.300 0.379 0.000 0.868 139 V CB 1.020 33.018 31.823 0.292 0.000 0.982 139 V HN 0.617 nan 8.190 nan 0.000 0.443 140 A N 6.474 129.166 122.820 -0.213 0.000 2.303 140 A HA 0.889 5.212 4.320 0.003 0.000 0.320 140 A C -0.676 176.688 177.584 -0.365 0.000 1.192 140 A CA -0.445 51.165 52.037 -0.712 0.000 0.821 140 A CB 0.636 18.787 19.000 -1.416 0.000 1.188 140 A HN 0.773 nan 8.150 nan 0.000 0.492 141 L N 0.000 121.047 121.223 -0.294 0.000 2.949 141 L HA 0.000 4.342 4.340 0.003 0.000 0.249 141 L CA 0.000 54.741 54.840 -0.165 0.000 0.813 141 L CB 0.000 42.004 42.059 -0.091 0.000 0.961 141 L HN 0.000 nan 8.230 nan 0.000 0.502