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 3p56_1_F DATA FIRST_RESID 14 DATA SEQUENCE VHLRSATLRD AVPATLHLLP CEVAVDGPAP VGRFFTPAIR QGPEGLEVSF DATA SEQUENCE RGRCLRGEEV AVPPGLVGYV MVTXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXRFIGAT ANFSRFTLWG LETIPGPDAK VRGALTWPSL AAAIHAQ 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 14 V HA 0.000 nan 4.120 nan 0.000 0.244 14 V C 0.000 176.085 176.094 -0.015 0.000 1.182 14 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 14 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 15 H N 3.654 122.713 119.070 -0.017 0.000 3.086 15 H HA 0.971 5.527 4.556 -0.000 0.000 0.353 15 H C -2.165 173.149 175.328 -0.024 0.000 1.134 15 H CA -0.175 55.861 56.048 -0.021 0.000 1.248 15 H CB 1.760 31.511 29.762 -0.018 0.000 1.878 15 H HN 1.883 nan 8.280 nan 0.000 0.527 16 L N 3.215 124.418 121.223 -0.032 0.000 2.513 16 L HA 0.509 4.849 4.340 -0.000 0.000 0.261 16 L C 0.398 177.240 176.870 -0.047 0.000 0.945 16 L CA -0.764 54.053 54.840 -0.038 0.000 0.848 16 L CB 2.026 44.060 42.059 -0.042 0.000 1.334 16 L HN 1.139 nan 8.230 nan 0.000 0.407 17 R N 0.959 121.435 120.500 -0.041 0.000 2.822 17 R HA 0.228 4.568 4.340 -0.000 0.000 0.277 17 R C 0.800 177.065 176.300 -0.059 0.000 1.102 17 R CA 0.293 56.367 56.100 -0.042 0.000 1.207 17 R CB 0.156 30.439 30.300 -0.029 0.000 1.139 17 R HN 0.651 nan 8.270 nan 0.000 0.557 18 S N -0.912 114.756 115.700 -0.054 0.000 2.524 18 S HA 0.042 4.512 4.470 -0.000 0.000 0.216 18 S C 1.914 176.488 174.600 -0.043 0.000 0.987 18 S CA 0.012 58.174 58.200 -0.063 0.000 0.909 18 S CB 0.146 63.316 63.200 -0.050 0.000 0.781 18 S HN 0.710 nan 8.310 nan 0.000 0.521 19 A N 2.164 124.967 122.820 -0.028 0.000 1.933 19 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 19 A C 2.301 179.882 177.584 -0.006 0.000 1.175 19 A CA 1.987 54.017 52.037 -0.012 0.000 0.628 19 A CB -1.456 17.539 19.000 -0.008 0.000 0.814 19 A HN 0.577 nan 8.150 nan 0.000 0.444 20 T N -0.362 114.182 114.554 -0.016 0.000 2.942 20 T HA 0.000 4.350 4.350 -0.000 0.000 0.265 20 T C 1.671 176.371 174.700 -0.000 0.000 1.062 20 T CA 1.175 63.271 62.100 -0.005 0.000 1.139 20 T CB -0.198 68.661 68.868 -0.014 0.000 0.883 20 T HN 0.220 nan 8.240 nan 0.000 0.468 21 L N 0.894 122.085 121.223 -0.052 0.000 2.217 21 L HA 0.108 4.448 4.340 -0.000 0.000 0.211 21 L C 2.975 179.883 176.870 0.064 0.000 1.107 21 L CA 1.230 56.014 54.840 -0.093 0.000 0.783 21 L CB -0.411 41.465 42.059 -0.305 0.000 0.919 21 L HN 0.212 nan 8.230 nan 0.000 0.442 22 R N -0.595 119.928 120.500 0.038 0.000 2.223 22 R HA 0.253 4.593 4.340 -0.000 0.000 0.198 22 R C 1.216 177.551 176.300 0.058 0.000 0.984 22 R CA 1.143 57.276 56.100 0.055 0.000 1.018 22 R CB -1.562 28.754 30.300 0.026 0.000 0.945 22 R HN 0.490 nan 8.270 nan 0.000 0.479 23 D N -0.220 120.211 120.400 0.052 0.000 2.670 23 D HA 0.662 5.302 4.640 -0.000 0.000 0.255 23 D C 0.227 176.563 176.300 0.060 0.000 1.286 23 D CA 0.263 54.291 54.000 0.048 0.000 0.830 23 D CB 0.369 41.188 40.800 0.032 0.000 1.065 23 D HN 0.801 nan 8.370 nan 0.000 0.486 24 A N 0.269 123.142 122.820 0.089 0.000 2.276 24 A HA 0.748 5.068 4.320 -0.000 0.000 0.300 24 A C 0.843 178.478 177.584 0.084 0.000 1.235 24 A CA 0.038 52.137 52.037 0.103 0.000 0.867 24 A CB 0.302 19.404 19.000 0.170 0.000 1.137 24 A HN 1.324 nan 8.150 nan 0.000 0.527 25 V N 3.270 123.227 119.914 0.071 0.000 2.843 25 V HA 0.451 4.571 4.120 -0.000 0.000 0.305 25 V C -1.981 174.153 176.094 0.067 0.000 1.065 25 V CA -1.585 60.751 62.300 0.059 0.000 1.116 25 V CB -0.308 31.545 31.823 0.051 0.000 0.968 25 V HN 0.756 nan 8.190 nan 0.000 0.487 26 P HA 0.477 nan 4.420 nan 0.000 0.269 26 P C -0.397 176.947 177.300 0.073 0.000 1.209 26 P CA 0.525 63.666 63.100 0.068 0.000 0.776 26 P CB 0.837 32.570 31.700 0.055 0.000 0.876 27 A N 1.608 124.482 122.820 0.091 0.000 2.423 27 A HA 0.721 5.041 4.320 -0.000 0.000 0.304 27 A C -0.696 176.887 177.584 -0.001 0.000 1.104 27 A CA -0.427 51.640 52.037 0.051 0.000 0.757 27 A CB 0.985 20.017 19.000 0.054 0.000 1.313 27 A HN 0.426 nan 8.150 nan 0.000 0.423 28 T N 1.643 116.176 114.554 -0.035 0.000 2.758 28 T HA 0.592 4.942 4.350 -0.000 0.000 0.285 28 T C -0.801 173.792 174.700 -0.179 0.000 0.981 28 T CA -0.010 62.041 62.100 -0.082 0.000 0.965 28 T CB 0.328 69.207 68.868 0.018 0.000 0.927 28 T HN 0.369 nan 8.240 nan 0.000 0.448 29 L N 3.916 124.944 121.223 -0.325 0.000 2.386 29 L HA 0.489 4.829 4.340 -0.000 0.000 0.271 29 L C -0.310 176.375 176.870 -0.309 0.000 0.993 29 L CA -0.641 54.008 54.840 -0.319 0.000 0.819 29 L CB 1.693 43.446 42.059 -0.510 0.000 1.294 29 L HN 0.653 nan 8.230 nan 0.000 0.414 30 H N 3.661 122.779 119.070 0.080 0.000 2.589 30 H HA 0.409 4.965 4.556 -0.000 0.000 0.351 30 H C -1.244 174.182 175.328 0.164 0.000 1.074 30 H CA -0.800 55.392 56.048 0.241 0.000 1.203 30 H CB 2.867 32.696 29.762 0.111 0.000 1.558 30 H HN 0.292 nan 8.280 nan 0.000 0.522 31 L N 4.725 126.232 121.223 0.474 0.000 2.272 31 L HA 0.269 4.609 4.340 -0.000 0.000 0.284 31 L C -0.775 176.263 176.870 0.279 0.000 1.045 31 L CA -0.279 54.738 54.840 0.296 0.000 0.842 31 L CB -0.004 42.276 42.059 0.370 0.000 1.224 31 L HN 0.424 nan 8.230 nan 0.000 0.430 32 L N 6.973 128.227 121.223 0.051 0.000 2.397 32 L HA 0.362 4.702 4.340 -0.000 0.000 0.271 32 L C -1.033 175.849 176.870 0.020 0.000 1.148 32 L CA -1.134 53.676 54.840 -0.050 0.000 0.825 32 L CB 0.340 42.195 42.059 -0.340 0.000 1.117 32 L HN 0.506 nan 8.230 nan 0.000 0.456 33 P HA 0.032 nan 4.420 nan 0.000 0.253 33 P C -0.298 177.021 177.300 0.033 0.000 1.260 33 P CA -0.009 63.131 63.100 0.067 0.000 0.800 33 P CB -0.113 31.649 31.700 0.104 0.000 1.162 34 C N -2.179 117.117 119.300 -0.007 0.000 2.667 34 C HA 0.692 5.152 4.460 -0.000 0.000 0.323 34 C C -0.127 174.839 174.990 -0.039 0.000 1.214 34 C CA -1.265 57.752 59.018 -0.001 0.000 1.721 34 C CB 1.556 29.324 27.740 0.045 0.000 2.275 34 C HN 0.104 nan 8.230 nan 0.000 0.491 35 E N 0.526 120.718 120.200 -0.013 0.000 2.166 35 E HA 0.550 4.900 4.350 -0.000 0.000 0.275 35 E C -1.070 175.523 176.600 -0.012 0.000 0.941 35 E CA -0.481 55.903 56.400 -0.026 0.000 0.784 35 E CB 1.647 31.338 29.700 -0.014 0.000 1.115 35 E HN 0.664 nan 8.360 nan 0.000 0.399 36 V N 4.945 124.837 119.914 -0.036 0.000 2.180 36 V HA 0.146 4.266 4.120 -0.000 0.000 0.265 36 V C 1.314 177.399 176.094 -0.016 0.000 1.214 36 V CA 0.235 62.529 62.300 -0.009 0.000 1.130 36 V CB -0.242 31.566 31.823 -0.026 0.000 1.266 36 V HN 0.920 nan 8.190 nan 0.000 0.473 37 A N 3.235 126.050 122.820 -0.008 0.000 1.925 37 A HA -0.228 4.092 4.320 -0.000 0.000 0.244 37 A C 1.182 178.757 177.584 -0.014 0.000 1.963 37 A CA 2.482 54.512 52.037 -0.011 0.000 0.753 37 A CB -0.622 18.375 19.000 -0.006 0.000 0.842 37 A HN 0.620 nan 8.150 nan 0.000 0.530 38 V N 1.502 121.408 119.914 -0.014 0.000 2.394 38 V HA 0.307 4.427 4.120 -0.000 0.000 0.282 38 V C -0.638 175.444 176.094 -0.020 0.000 1.031 38 V CA -0.885 61.406 62.300 -0.015 0.000 0.881 38 V CB 1.425 33.241 31.823 -0.012 0.000 0.982 38 V HN 0.419 nan 8.190 nan 0.000 0.451 39 D N 3.128 123.516 120.400 -0.020 0.000 2.313 39 D HA 0.682 5.322 4.640 -0.000 0.000 0.247 39 D C 0.485 176.774 176.300 -0.017 0.000 1.094 39 D CA 0.524 54.510 54.000 -0.023 0.000 0.925 39 D CB 1.965 42.753 40.800 -0.021 0.000 1.188 39 D HN 0.898 nan 8.370 nan 0.000 0.430 40 G N 0.531 109.320 108.800 -0.018 0.000 2.341 40 G HA2 0.309 4.269 3.960 -0.000 0.000 0.293 40 G HA3 0.309 4.269 3.960 -0.000 0.000 0.293 40 G C -2.816 172.078 174.900 -0.010 0.000 1.298 40 G CA -0.997 44.096 45.100 -0.011 0.000 0.868 40 G HN 0.419 nan 8.290 nan 0.000 0.540 41 P HA 0.682 nan 4.420 nan 0.000 0.275 41 P C -0.425 176.878 177.300 0.006 0.000 1.227 41 P CA 0.010 63.113 63.100 0.005 0.000 0.781 41 P CB 1.534 33.242 31.700 0.014 0.000 0.906 42 A N 3.049 125.875 122.820 0.011 0.000 2.422 42 A HA 0.626 4.946 4.320 -0.000 0.000 0.302 42 A C -2.571 175.051 177.584 0.063 0.000 1.041 42 A CA -1.154 50.893 52.037 0.017 0.000 0.708 42 A CB 1.075 20.063 19.000 -0.019 0.000 1.257 42 A HN 0.488 nan 8.150 nan 0.000 0.414 43 P HA 0.282 nan 4.420 nan 0.000 0.225 43 P C 0.764 178.216 177.300 0.254 0.000 1.830 43 P CA -0.178 63.040 63.100 0.197 0.000 1.051 43 P CB 0.283 32.152 31.700 0.281 0.000 1.929 44 V N 1.732 121.741 119.914 0.158 0.000 2.295 44 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 44 V C 2.567 178.775 176.094 0.190 0.000 1.049 44 V CA 2.519 64.916 62.300 0.161 0.000 1.024 44 V CB -1.448 30.430 31.823 0.091 0.000 0.648 44 V HN 0.486 nan 8.190 nan 0.000 0.447 45 G N -1.137 107.747 108.800 0.140 0.000 2.679 45 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.212 45 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.212 45 G C 1.693 176.629 174.900 0.060 0.000 1.137 45 G CA 0.441 45.602 45.100 0.101 0.000 0.787 45 G HN 0.429 nan 8.290 nan 0.000 0.534 46 R N -1.513 119.030 120.500 0.071 0.000 2.146 46 R HA 0.269 4.609 4.340 -0.000 0.000 0.206 46 R C 1.408 177.586 176.300 -0.203 0.000 1.049 46 R CA 0.369 56.420 56.100 -0.080 0.000 1.029 46 R CB 0.137 30.382 30.300 -0.091 0.000 0.949 46 R HN 0.397 nan 8.270 nan 0.000 0.471 47 F N -1.888 118.093 119.950 0.052 0.000 2.536 47 F HA 0.135 4.662 4.527 -0.000 0.000 0.278 47 F C 1.653 177.495 175.800 0.070 0.000 0.945 47 F CA -0.168 57.867 58.000 0.058 0.000 1.244 47 F CB -0.527 38.520 39.000 0.078 0.000 1.118 47 F HN -0.149 nan 8.300 nan 0.000 0.725 48 F N 1.412 121.443 119.950 0.136 0.000 2.098 48 F HA -0.137 4.390 4.527 -0.000 0.000 0.294 48 F C 2.453 178.214 175.800 -0.066 0.000 1.107 48 F CA 2.012 59.985 58.000 -0.044 0.000 1.234 48 F CB -0.753 38.130 39.000 -0.195 0.000 1.002 48 F HN -0.142 nan 8.300 nan 0.000 0.472 49 T N 1.251 115.856 114.554 0.086 0.000 2.652 49 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 49 T C -0.529 174.161 174.700 -0.016 0.000 1.039 49 T CA 1.863 63.990 62.100 0.045 0.000 1.153 49 T CB -1.458 67.482 68.868 0.121 0.000 0.863 49 T HN 0.172 nan 8.240 nan 0.000 0.428 50 P HA 0.232 nan 4.420 nan 0.000 0.230 50 P C 0.962 178.229 177.300 -0.055 0.000 1.158 50 P CA 0.489 63.571 63.100 -0.030 0.000 0.769 50 P CB -0.142 31.536 31.700 -0.036 0.000 0.807 51 A N -0.091 122.668 122.820 -0.100 0.000 2.081 51 A HA 0.228 4.548 4.320 -0.000 0.000 0.214 51 A C 1.490 178.982 177.584 -0.153 0.000 1.158 51 A CA 0.375 52.334 52.037 -0.130 0.000 0.724 51 A CB -1.298 17.601 19.000 -0.168 0.000 0.826 51 A HN 0.205 nan 8.150 nan 0.000 0.463 52 I N 1.193 121.656 120.570 -0.180 0.000 2.662 52 I HA 0.419 4.589 4.170 -0.000 0.000 0.285 52 I C 0.339 176.455 176.117 -0.002 0.000 1.161 52 I CA 0.065 61.319 61.300 -0.075 0.000 1.415 52 I CB -0.666 37.333 38.000 -0.002 0.000 1.385 52 I HN 0.297 nan 8.210 nan 0.000 0.552 53 R N 5.398 125.915 120.500 0.028 0.000 2.409 53 R HA 0.417 4.757 4.340 -0.000 0.000 0.313 53 R C -0.689 175.627 176.300 0.026 0.000 0.953 53 R CA -0.572 55.541 56.100 0.021 0.000 0.849 53 R CB 1.645 31.953 30.300 0.013 0.000 1.171 53 R HN 0.938 nan 8.270 nan 0.000 0.458 54 Q N 1.185 120.994 119.800 0.015 0.000 2.281 54 Q HA 0.314 4.654 4.340 -0.000 0.000 0.267 54 Q C 0.418 176.417 176.000 -0.002 0.000 1.053 54 Q CA 0.171 55.976 55.803 0.003 0.000 0.905 54 Q CB 1.294 30.033 28.738 0.002 0.000 1.195 54 Q HN 0.728 nan 8.270 nan 0.000 0.398 55 G N 2.353 111.147 108.800 -0.010 0.000 3.108 55 G HA2 0.461 4.421 3.960 -0.000 0.000 0.268 55 G HA3 0.461 4.421 3.960 -0.000 0.000 0.268 55 G C -2.041 172.848 174.900 -0.018 0.000 1.361 55 G CA -0.953 44.141 45.100 -0.010 0.000 1.047 55 G HN 0.390 nan 8.290 nan 0.000 0.540 56 P HA 0.110 nan 4.420 nan 0.000 0.224 56 P C 0.298 177.583 177.300 -0.026 0.000 1.157 56 P CA 0.718 63.807 63.100 -0.018 0.000 0.799 56 P CB 0.462 32.154 31.700 -0.012 0.000 0.809 57 E N 0.927 121.111 120.200 -0.026 0.000 2.427 57 E HA 0.393 4.743 4.350 -0.000 0.000 0.259 57 E C 0.947 177.514 176.600 -0.055 0.000 1.267 57 E CA 0.025 56.404 56.400 -0.034 0.000 1.425 57 E CB -0.173 29.515 29.700 -0.021 0.000 1.482 57 E HN 0.161 nan 8.360 nan 0.000 0.460 58 G N 1.374 110.131 108.800 -0.070 0.000 2.527 58 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.268 58 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.268 58 G C -0.269 174.572 174.900 -0.098 0.000 1.175 58 G CA -0.235 44.800 45.100 -0.109 0.000 0.962 58 G HN 0.324 nan 8.290 nan 0.000 0.560 59 L N 0.618 121.747 121.223 -0.156 0.000 2.322 59 L HA 0.805 5.145 4.340 -0.000 0.000 0.269 59 L C 0.275 177.144 176.870 -0.002 0.000 1.012 59 L CA -0.621 54.164 54.840 -0.092 0.000 0.815 59 L CB 1.983 43.956 42.059 -0.145 0.000 1.295 59 L HN 0.758 nan 8.230 nan 0.000 0.438 60 E N 1.287 121.566 120.200 0.132 0.000 2.278 60 E HA 0.720 5.070 4.350 -0.000 0.000 0.272 60 E C -1.682 175.024 176.600 0.177 0.000 0.890 60 E CA -0.326 56.196 56.400 0.204 0.000 0.770 60 E CB 2.203 31.963 29.700 0.099 0.000 1.212 60 E HN 0.501 nan 8.360 nan 0.000 0.415 61 V N 1.013 121.032 119.914 0.176 0.000 3.076 61 V HA 0.838 4.958 4.120 -0.000 0.000 0.311 61 V C -0.706 175.337 176.094 -0.084 0.000 1.346 61 V CA -0.376 61.823 62.300 -0.168 0.000 1.056 61 V CB 2.207 33.539 31.823 -0.818 0.000 1.093 61 V HN 0.587 nan 8.190 nan 0.000 0.468 62 S N -0.436 115.197 115.700 -0.113 0.000 2.541 62 S HA 0.841 5.311 4.470 -0.000 0.000 0.271 62 S C -1.363 173.351 174.600 0.189 0.000 1.133 62 S CA -0.338 57.894 58.200 0.053 0.000 0.876 62 S CB 1.770 64.992 63.200 0.036 0.000 1.105 62 S HN 2.003 nan 8.310 nan 0.000 0.470 63 F N 2.951 122.921 119.950 0.034 0.000 2.557 63 F HA 0.609 5.136 4.527 -0.000 0.000 0.316 63 F C 0.601 176.394 175.800 -0.012 0.000 1.141 63 F CA -0.529 57.481 58.000 0.018 0.000 0.922 63 F CB 1.381 40.373 39.000 -0.014 0.000 1.194 63 F HN 0.799 nan 8.300 nan 0.000 0.443 64 R N 4.011 124.174 120.500 -0.562 0.000 3.516 64 R HA -0.194 4.146 4.340 -0.000 0.000 0.271 64 R C 0.862 177.060 176.300 -0.170 0.000 1.098 64 R CA 0.976 56.814 56.100 -0.437 0.000 0.732 64 R CB -2.148 27.836 30.300 -0.527 0.000 1.152 64 R HN 1.639 nan 8.270 nan 0.000 0.455 65 G N -0.264 108.477 108.800 -0.097 0.000 2.143 65 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.248 65 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.248 65 G C 0.083 174.982 174.900 -0.001 0.000 0.991 65 G CA 0.643 45.721 45.100 -0.037 0.000 0.689 65 G HN 0.429 nan 8.290 nan 0.000 0.522 66 R N -0.705 119.812 120.500 0.027 0.000 2.437 66 R HA 0.591 4.931 4.340 -0.000 0.000 0.310 66 R C 0.915 177.268 176.300 0.089 0.000 0.955 66 R CA -0.172 55.964 56.100 0.061 0.000 0.851 66 R CB 0.936 31.282 30.300 0.078 0.000 1.161 66 R HN 0.515 nan 8.270 nan 0.000 0.446 67 C N 4.824 124.171 119.300 0.079 0.000 2.648 67 C HA 0.393 4.853 4.460 -0.000 0.000 0.415 67 C C 0.386 175.457 174.990 0.135 0.000 1.366 67 C CA 0.052 59.126 59.018 0.092 0.000 1.756 67 C CB -0.952 26.831 27.740 0.072 0.000 2.549 67 C HN 0.650 nan 8.230 nan 0.000 0.597 68 L N 5.533 126.867 121.223 0.184 0.000 2.365 68 L HA 0.688 5.028 4.340 -0.000 0.000 0.273 68 L C -0.066 177.041 176.870 0.394 0.000 1.000 68 L CA -0.609 54.411 54.840 0.300 0.000 0.819 68 L CB 1.384 43.656 42.059 0.355 0.000 1.284 68 L HN 0.669 nan 8.230 nan 0.000 0.418 69 R N 1.853 122.546 120.500 0.320 0.000 2.343 69 R HA 0.599 4.939 4.340 -0.000 0.000 0.320 69 R C -0.120 176.188 176.300 0.014 0.000 0.956 69 R CA -0.561 55.639 56.100 0.168 0.000 0.836 69 R CB 1.765 32.108 30.300 0.071 0.000 1.151 69 R HN 0.802 nan 8.270 nan 0.000 0.450 70 G N 0.707 109.275 108.800 -0.386 0.000 2.441 70 G HA2 0.483 4.443 3.960 -0.000 0.000 0.334 70 G HA3 0.483 4.443 3.960 -0.000 0.000 0.334 70 G C -1.018 173.512 174.900 -0.617 0.000 1.161 70 G CA -0.238 44.231 45.100 -1.052 0.000 0.935 70 G HN 0.453 nan 8.290 nan 0.000 0.488 71 E N 0.226 120.069 120.200 -0.595 0.000 2.311 71 E HA 0.183 4.533 4.350 -0.000 0.000 0.281 71 E C -1.366 175.001 176.600 -0.388 0.000 0.905 71 E CA -0.599 55.577 56.400 -0.373 0.000 0.778 71 E CB 2.389 31.937 29.700 -0.253 0.000 1.240 71 E HN 0.359 nan 8.360 nan 0.000 0.410 72 E N 2.196 122.216 120.200 -0.299 0.000 2.265 72 E HA 0.188 4.538 4.350 -0.000 0.000 0.272 72 E C -1.178 175.241 176.600 -0.302 0.000 1.067 72 E CA -0.006 56.226 56.400 -0.279 0.000 0.900 72 E CB 0.936 30.534 29.700 -0.171 0.000 1.017 72 E HN 0.167 nan 8.360 nan 0.000 0.431 73 V N 4.147 123.776 119.914 -0.476 0.000 2.357 73 V HA 0.596 4.716 4.120 -0.000 0.000 0.284 73 V C 0.111 176.026 176.094 -0.298 0.000 1.018 73 V CA -0.779 61.240 62.300 -0.469 0.000 0.841 73 V CB 1.346 32.745 31.823 -0.706 0.000 0.991 73 V HN 0.813 nan 8.190 nan 0.000 0.437 74 A N 4.776 127.539 122.820 -0.094 0.000 2.316 74 A HA 0.705 5.025 4.320 -0.000 0.000 0.284 74 A C -0.001 177.641 177.584 0.097 0.000 1.115 74 A CA -0.431 51.619 52.037 0.022 0.000 0.812 74 A CB 0.864 19.863 19.000 -0.001 0.000 1.064 74 A HN 0.657 nan 8.150 nan 0.000 0.489 75 V N 3.583 123.572 119.914 0.126 0.000 2.694 75 V HA 0.067 4.187 4.120 -0.000 0.000 0.306 75 V C -1.718 174.406 176.094 0.049 0.000 1.054 75 V CA -0.461 61.896 62.300 0.095 0.000 1.161 75 V CB 0.092 31.905 31.823 -0.017 0.000 0.916 75 V HN 0.832 nan 8.190 nan 0.000 0.490 76 P HA 0.085 nan 4.420 nan 0.000 0.266 76 P C -2.452 174.854 177.300 0.009 0.000 1.193 76 P CA -0.788 62.333 63.100 0.036 0.000 0.770 76 P CB -0.325 31.402 31.700 0.046 0.000 0.836 77 P HA 0.003 nan 4.420 nan 0.000 0.264 77 P C 0.764 178.057 177.300 -0.011 0.000 1.193 77 P CA 0.920 64.016 63.100 -0.006 0.000 0.763 77 P CB 0.146 31.843 31.700 -0.006 0.000 0.810 78 G N 1.786 110.577 108.800 -0.014 0.000 2.141 78 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.242 78 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.242 78 G C -0.263 174.628 174.900 -0.015 0.000 0.982 78 G CA -0.116 44.975 45.100 -0.015 0.000 0.662 78 G HN 0.487 nan 8.290 nan 0.000 0.527 79 L N -1.235 119.975 121.223 -0.023 0.000 2.283 79 L HA 1.007 5.347 4.340 -0.000 0.000 0.259 79 L C 0.240 177.061 176.870 -0.081 0.000 1.027 79 L CA -0.955 53.867 54.840 -0.030 0.000 0.828 79 L CB 2.016 44.062 42.059 -0.020 0.000 1.380 79 L HN 0.438 nan 8.230 nan 0.000 0.425 80 V N -0.024 119.814 119.914 -0.127 0.000 2.808 80 V HA 0.798 4.918 4.120 -0.000 0.000 0.308 80 V C -0.020 175.737 176.094 -0.563 0.000 1.099 80 V CA -0.542 61.557 62.300 -0.335 0.000 0.920 80 V CB 1.942 33.566 31.823 -0.331 0.000 1.014 80 V HN 0.630 nan 8.190 nan 0.000 0.425 81 G N 2.394 110.641 108.800 -0.922 0.000 2.390 81 G HA2 0.585 4.545 3.960 -0.000 0.000 0.270 81 G HA3 0.585 4.545 3.960 -0.000 0.000 0.270 81 G C -1.116 173.033 174.900 -1.253 0.000 1.211 81 G CA -0.105 44.181 45.100 -1.355 0.000 0.842 81 G HN 0.675 nan 8.290 nan 0.000 0.519 82 Y N 0.300 120.401 120.300 -0.332 0.000 2.477 82 Y HA 0.449 4.999 4.550 0.000 0.000 0.347 82 Y C -0.139 175.839 175.900 0.130 0.000 0.981 82 Y CA -0.882 57.193 58.100 -0.042 0.000 1.033 82 Y CB 2.773 41.206 38.460 -0.045 0.000 1.245 82 Y HN 0.357 nan 8.280 nan 0.000 0.455 83 V N 4.636 124.739 119.914 0.316 0.000 2.334 83 V HA 0.406 4.526 4.120 -0.000 0.000 0.281 83 V C -0.313 175.868 176.094 0.144 0.000 1.016 83 V CA -0.614 61.814 62.300 0.214 0.000 0.832 83 V CB 0.798 32.726 31.823 0.174 0.000 0.999 83 V HN 0.741 nan 8.190 nan 0.000 0.439 84 M N 4.955 124.616 119.600 0.102 0.000 2.363 84 M HA 0.669 5.149 4.480 -0.000 0.000 0.343 84 M C -0.908 175.416 176.300 0.039 0.000 1.165 84 M CA -0.503 54.833 55.300 0.059 0.000 1.046 84 M CB 2.134 34.756 32.600 0.038 0.000 1.648 84 M HN 0.382 nan 8.290 nan 0.000 0.452 85 V N 1.667 121.598 119.914 0.028 0.000 2.709 85 V HA 0.462 4.582 4.120 -0.000 0.000 0.308 85 V C -0.001 176.100 176.094 0.011 0.000 1.062 85 V CA -0.854 61.457 62.300 0.018 0.000 0.901 85 V CB 2.014 33.849 31.823 0.020 0.000 1.003 85 V HN 0.904 nan 8.190 nan 0.000 0.425 119 F N -0.211 119.734 119.950 -0.008 0.000 2.604 119 F HA 0.911 5.438 4.527 -0.000 0.000 0.316 119 F C -0.037 175.758 175.800 -0.009 0.000 1.136 119 F CA -0.801 57.193 58.000 -0.010 0.000 0.989 119 F CB 1.147 40.141 39.000 -0.010 0.000 1.258 119 F HN 1.848 nan 8.300 nan 0.000 0.451 120 I N 2.352 122.915 120.570 -0.012 0.000 2.460 120 I HA 0.807 4.977 4.170 -0.000 0.000 0.277 120 I C 0.408 176.517 176.117 -0.012 0.000 1.057 120 I CA -0.726 60.569 61.300 -0.009 0.000 1.179 120 I CB 0.871 38.867 38.000 -0.008 0.000 1.329 120 I HN 1.738 nan 8.210 nan 0.000 0.478 121 G N 3.393 112.190 108.800 -0.006 0.000 2.467 121 G HA2 0.627 4.587 3.960 -0.000 0.000 0.257 121 G HA3 0.627 4.587 3.960 -0.000 0.000 0.257 121 G C 0.444 175.350 174.900 0.009 0.000 1.227 121 G CA 0.373 45.471 45.100 -0.004 0.000 0.835 121 G HN 2.009 nan 8.290 nan 0.000 0.556 122 A N 2.074 124.899 122.820 0.007 0.000 2.415 122 A HA 0.475 4.795 4.320 -0.000 0.000 0.309 122 A C 1.547 179.176 177.584 0.076 0.000 1.356 122 A CA 0.183 52.250 52.037 0.050 0.000 0.998 122 A CB 0.013 19.031 19.000 0.029 0.000 1.145 122 A HN 0.955 nan 8.150 nan 0.000 0.545 123 T N -0.061 114.542 114.554 0.081 0.000 2.904 123 T HA 0.367 4.717 4.350 -0.000 0.000 0.267 123 T C 0.785 175.542 174.700 0.094 0.000 1.059 123 T CA 1.099 63.243 62.100 0.073 0.000 1.137 123 T CB -0.157 68.745 68.868 0.057 0.000 0.879 123 T HN 1.478 nan 8.240 nan 0.000 0.467 124 A N 0.092 122.993 122.820 0.135 0.000 2.602 124 A HA 0.783 5.103 4.320 -0.000 0.000 0.290 124 A C -0.964 176.739 177.584 0.198 0.000 1.114 124 A CA -0.430 51.696 52.037 0.147 0.000 0.683 124 A CB 0.454 19.529 19.000 0.126 0.000 1.281 124 A HN 0.744 nan 8.150 nan 0.000 0.416 125 N N -0.425 118.357 118.700 0.136 0.000 2.235 125 N HA 0.842 5.582 4.740 -0.000 0.000 0.293 125 N C -0.914 174.624 175.510 0.046 0.000 1.083 125 N CA -0.087 52.942 53.050 -0.035 0.000 0.801 125 N CB 1.594 40.009 38.487 -0.120 0.000 1.559 125 N HN 1.717 nan 8.380 nan 0.000 0.472 126 F N -1.175 118.658 119.950 -0.194 0.000 2.629 126 F HA 0.767 5.294 4.527 0.000 0.000 0.316 126 F C 1.041 176.774 175.800 -0.113 0.000 1.081 126 F CA -0.520 57.415 58.000 -0.108 0.000 0.954 126 F CB 1.921 40.892 39.000 -0.049 0.000 1.337 126 F HN 0.420 nan 8.300 nan 0.000 0.474 127 S N -0.266 115.498 115.700 0.107 0.000 2.520 127 S HA 0.384 4.854 4.470 -0.000 0.000 0.219 127 S C 0.124 174.812 174.600 0.146 0.000 1.028 127 S CA -0.125 58.091 58.200 0.026 0.000 0.921 127 S CB -0.031 63.175 63.200 0.011 0.000 0.844 127 S HN 0.929 nan 8.310 nan 0.000 0.495 128 R N 0.009 120.695 120.500 0.310 0.000 2.716 128 R HA 0.641 4.981 4.340 -0.000 0.000 0.271 128 R C -1.789 174.698 176.300 0.312 0.000 1.028 128 R CA -0.998 55.264 56.100 0.270 0.000 0.883 128 R CB 0.657 30.998 30.300 0.070 0.000 1.250 128 R HN 0.320 nan 8.270 nan 0.000 0.465 129 F N -1.332 118.636 119.950 0.031 0.000 2.588 129 F HA 0.558 5.085 4.527 -0.000 0.000 0.310 129 F C -1.078 174.676 175.800 -0.077 0.000 1.082 129 F CA -0.987 56.949 58.000 -0.107 0.000 0.929 129 F CB 2.331 41.237 39.000 -0.158 0.000 1.254 129 F HN 0.425 nan 8.300 nan 0.000 0.455 130 T N 4.707 119.206 114.554 -0.091 0.000 2.737 130 T HA 0.379 4.729 4.350 -0.000 0.000 0.296 130 T C -0.492 174.164 174.700 -0.074 0.000 0.922 130 T CA -0.228 61.795 62.100 -0.128 0.000 1.079 130 T CB 0.702 69.678 68.868 0.181 0.000 0.892 130 T HN 0.680 nan 8.240 nan 0.000 0.514 131 L N 4.777 125.772 121.223 -0.381 0.000 2.276 131 L HA 0.605 4.945 4.340 -0.000 0.000 0.286 131 L C -1.399 175.302 176.870 -0.281 0.000 1.061 131 L CA -0.453 54.290 54.840 -0.161 0.000 0.807 131 L CB 0.284 42.211 42.059 -0.219 0.000 1.177 131 L HN 0.633 nan 8.230 nan 0.000 0.429 132 W N 3.792 125.151 121.300 0.099 0.000 2.627 132 W HA 0.778 5.438 4.660 -0.000 0.000 0.339 132 W C 0.291 176.852 176.519 0.070 0.000 1.058 132 W CA -0.556 56.847 57.345 0.097 0.000 1.223 132 W CB 2.090 31.634 29.460 0.139 0.000 1.389 132 W HN 0.755 nan 8.180 nan 0.000 0.541 133 G N 1.596 110.568 108.800 0.285 0.000 2.563 133 G HA2 0.602 4.562 3.960 -0.000 0.000 0.302 133 G HA3 0.602 4.562 3.960 -0.000 0.000 0.302 133 G C -2.109 172.905 174.900 0.188 0.000 1.301 133 G CA -1.218 43.991 45.100 0.182 0.000 0.965 133 G HN 0.562 nan 8.290 nan 0.000 0.480 134 L N 1.413 122.719 121.223 0.138 0.000 2.361 134 L HA 0.260 4.600 4.340 -0.000 0.000 0.278 134 L C 1.371 178.301 176.870 0.099 0.000 1.113 134 L CA 0.291 55.204 54.840 0.121 0.000 0.849 134 L CB 0.331 42.447 42.059 0.094 0.000 1.155 134 L HN 1.013 nan 8.230 nan 0.000 0.452 135 E N 1.018 121.279 120.200 0.102 0.000 5.006 135 E HA -0.331 4.019 4.350 -0.000 0.000 0.214 135 E C 0.360 177.002 176.600 0.070 0.000 0.970 135 E CA 1.608 58.056 56.400 0.079 0.000 1.705 135 E CB -0.985 28.750 29.700 0.059 0.000 1.789 135 E HN 0.887 nan 8.360 nan 0.000 0.384 136 T N -0.645 113.949 114.554 0.067 0.000 2.916 136 T HA 0.734 5.084 4.350 -0.000 0.000 0.305 136 T C 0.093 174.821 174.700 0.047 0.000 1.119 136 T CA 0.030 62.159 62.100 0.048 0.000 1.008 136 T CB 0.968 69.856 68.868 0.034 0.000 1.129 136 T HN 0.560 nan 8.240 nan 0.000 0.480 137 I N 1.983 122.565 120.570 0.020 0.000 2.815 137 I HA 0.531 4.701 4.170 -0.000 0.000 0.291 137 I C -1.954 174.164 176.117 0.002 0.000 1.209 137 I CA -1.615 59.681 61.300 -0.006 0.000 1.431 137 I CB -0.704 37.266 38.000 -0.050 0.000 1.351 137 I HN 0.643 nan 8.210 nan 0.000 0.585 138 P HA 0.351 nan 4.420 nan 0.000 0.267 138 P C 0.663 177.964 177.300 0.001 0.000 1.209 138 P CA 0.488 63.597 63.100 0.015 0.000 0.763 138 P CB 0.329 32.045 31.700 0.028 0.000 0.816 139 G N 4.709 113.515 108.800 0.009 0.000 2.732 139 G HA2 0.048 4.008 3.960 -0.000 0.000 0.244 139 G HA3 0.048 4.008 3.960 -0.000 0.000 0.244 139 G C -1.466 173.436 174.900 0.004 0.000 1.226 139 G CA -0.821 44.282 45.100 0.005 0.000 0.860 139 G HN 0.322 nan 8.290 nan 0.000 0.583 140 P HA 0.091 nan 4.420 nan 0.000 0.218 140 P C 1.074 178.383 177.300 0.014 0.000 1.149 140 P CA 1.745 64.848 63.100 0.005 0.000 0.817 140 P CB 0.045 31.746 31.700 0.002 0.000 0.785 141 D N -0.783 119.626 120.400 0.016 0.000 2.881 141 D HA 0.496 5.136 4.640 -0.000 0.000 0.240 141 D C 0.597 176.912 176.300 0.025 0.000 1.249 141 D CA -0.142 53.871 54.000 0.021 0.000 0.839 141 D CB -0.708 40.102 40.800 0.018 0.000 1.042 141 D HN 0.256 nan 8.370 nan 0.000 0.475 142 A N -0.247 122.590 122.820 0.029 0.000 2.286 142 A HA 0.544 4.864 4.320 -0.000 0.000 0.286 142 A C 1.488 179.097 177.584 0.042 0.000 1.097 142 A CA -0.372 51.687 52.037 0.035 0.000 0.821 142 A CB 0.762 19.785 19.000 0.039 0.000 1.076 142 A HN 0.265 nan 8.150 nan 0.000 0.490 143 K N 0.394 120.819 120.400 0.041 0.000 2.211 143 K HA -0.069 4.251 4.320 -0.000 0.000 0.203 143 K C 1.657 178.289 176.600 0.053 0.000 1.050 143 K CA 1.282 57.592 56.287 0.039 0.000 0.945 143 K CB -0.206 32.311 32.500 0.029 0.000 0.732 143 K HN 0.526 nan 8.250 nan 0.000 0.451 144 V N 1.199 121.158 119.914 0.074 0.000 2.379 144 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 144 V C 2.088 178.256 176.094 0.122 0.000 1.044 144 V CA 1.491 63.859 62.300 0.113 0.000 1.036 144 V CB -0.457 31.463 31.823 0.162 0.000 0.664 144 V HN 0.261 nan 8.190 nan 0.000 0.453 145 R N 0.564 121.120 120.500 0.093 0.000 2.115 145 R HA -0.052 4.288 4.340 -0.000 0.000 0.230 145 R C 2.456 178.806 176.300 0.082 0.000 1.111 145 R CA 1.323 57.472 56.100 0.080 0.000 0.976 145 R CB -0.710 29.619 30.300 0.049 0.000 0.870 145 R HN 0.586 nan 8.270 nan 0.000 0.445 146 G N 1.077 109.922 108.800 0.075 0.000 2.402 146 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 146 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 146 G C 1.557 176.521 174.900 0.106 0.000 1.162 146 G CA 0.655 45.802 45.100 0.079 0.000 0.777 146 G HN 0.378 nan 8.290 nan 0.000 0.539 147 A N 0.344 123.223 122.820 0.098 0.000 2.067 147 A HA 0.171 4.491 4.320 -0.000 0.000 0.219 147 A C 2.324 180.017 177.584 0.181 0.000 1.158 147 A CA 0.968 53.071 52.037 0.111 0.000 0.661 147 A CB -0.271 18.765 19.000 0.059 0.000 0.801 147 A HN 0.362 nan 8.150 nan 0.000 0.452 148 L N -1.101 120.218 121.223 0.160 0.000 2.313 148 L HA -0.015 4.325 4.340 -0.000 0.000 0.214 148 L C 2.915 179.873 176.870 0.147 0.000 1.119 148 L CA 1.347 56.283 54.840 0.159 0.000 0.809 148 L CB -0.714 41.433 42.059 0.147 0.000 0.933 148 L HN 0.487 nan 8.230 nan 0.000 0.449 149 T N -1.643 112.999 114.554 0.147 0.000 3.085 149 T HA -0.230 4.120 4.350 -0.000 0.000 0.263 149 T C 1.664 176.455 174.700 0.151 0.000 1.127 149 T CA 0.497 62.668 62.100 0.120 0.000 1.103 149 T CB -0.469 68.460 68.868 0.102 0.000 0.921 149 T HN 0.440 nan 8.240 nan 0.000 0.510 150 W N 2.256 123.575 121.300 0.032 0.000 2.332 150 W HA -0.114 4.546 4.660 -0.000 0.000 0.321 150 W C -1.730 174.810 176.519 0.035 0.000 1.219 150 W CA 1.708 59.073 57.345 0.033 0.000 1.277 150 W CB -1.112 28.369 29.460 0.034 0.000 1.161 150 W HN 0.235 nan 8.180 nan 0.000 0.476 151 P HA -0.184 nan 4.420 nan 0.000 0.218 151 P C 2.112 179.256 177.300 -0.261 0.000 1.148 151 P CA 2.538 65.448 63.100 -0.316 0.000 0.822 151 P CB -0.378 31.274 31.700 -0.080 0.000 0.784 152 S N -1.205 114.403 115.700 -0.153 0.000 2.383 152 S HA -0.119 4.351 4.470 -0.000 0.000 0.227 152 S C 1.737 176.248 174.600 -0.148 0.000 1.026 152 S CA 0.787 58.921 58.200 -0.110 0.000 0.981 152 S CB -0.870 62.300 63.200 -0.049 0.000 0.818 152 S HN -0.025 nan 8.310 nan 0.000 0.472 153 L N 1.518 122.624 121.223 -0.195 0.000 2.072 153 L HA 0.283 4.623 4.340 -0.000 0.000 0.205 153 L C 2.507 179.165 176.870 -0.354 0.000 1.079 153 L CA 1.762 56.479 54.840 -0.205 0.000 0.752 153 L CB -0.906 41.085 42.059 -0.113 0.000 0.906 153 L HN 0.318 nan 8.230 nan 0.000 0.436 154 A N -0.649 121.764 122.820 -0.679 0.000 2.070 154 A HA -0.045 4.275 4.320 -0.000 0.000 0.220 154 A C 2.357 179.782 177.584 -0.265 0.000 1.159 154 A CA 1.369 52.989 52.037 -0.696 0.000 0.656 154 A CB -0.908 17.371 19.000 -1.202 0.000 0.800 154 A HN 0.523 nan 8.150 nan 0.000 0.453 155 A N -0.602 122.085 122.820 -0.221 0.000 2.014 155 A HA 0.296 4.616 4.320 -0.000 0.000 0.218 155 A C 2.218 179.757 177.584 -0.076 0.000 1.163 155 A CA 1.670 53.639 52.037 -0.114 0.000 0.652 155 A CB -0.476 18.463 19.000 -0.101 0.000 0.808 155 A HN 0.980 nan 8.150 nan 0.000 0.449 156 A N -0.978 121.784 122.820 -0.097 0.000 2.169 156 A HA 0.367 4.687 4.320 -0.000 0.000 0.210 156 A C 1.845 179.378 177.584 -0.087 0.000 1.168 156 A CA 0.385 52.377 52.037 -0.074 0.000 0.813 156 A CB -0.266 18.693 19.000 -0.068 0.000 0.861 156 A HN 0.400 nan 8.150 nan 0.000 0.481 157 I N -0.769 119.724 120.570 -0.129 0.000 2.193 157 I HA -0.151 4.019 4.170 -0.000 0.000 0.240 157 I C 1.512 177.471 176.117 -0.264 0.000 1.084 157 I CA 0.957 62.134 61.300 -0.204 0.000 1.365 157 I CB -0.308 37.533 38.000 -0.264 0.000 1.064 157 I HN 0.346 nan 8.210 nan 0.000 0.410 158 H N 1.291 120.324 119.070 -0.063 0.000 2.592 158 H HA 0.375 4.931 4.556 -0.000 0.000 0.291 158 H C 0.643 175.950 175.328 -0.035 0.000 1.052 158 H CA -0.035 55.991 56.048 -0.036 0.000 1.175 158 H CB -0.321 29.422 29.762 -0.032 0.000 1.378 158 H HN 0.235 nan 8.280 nan 0.000 0.576 159 A N 1.255 124.086 122.820 0.018 0.000 2.445 159 A HA 0.159 4.479 4.320 -0.000 0.000 0.242 159 A C 0.630 178.217 177.584 0.004 0.000 1.075 159 A CA -0.295 51.745 52.037 0.005 0.000 0.777 159 A CB 0.663 19.652 19.000 -0.018 0.000 1.013 159 A HN 0.398 nan 8.150 nan 0.000 0.493 160 Q N 0.000 119.803 119.800 0.005 0.000 2.315 160 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 160 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 160 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 160 Q HN 0.000 nan 8.270 nan 0.000 0.481