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 2qgv_1_A DATA FIRST_RESID 5 DATA SEQUENCE TPFDALWQRX LARGWTPVSE SRLDDWLTQA PDGVVLLSSD PKRTPEVSDN DATA SEQUENCE PVXIGELLHE FPDYTWQVAI ADLEQSEAIG DRFGAFRFPA TLVFTGGNYR DATA SEQUENCE GVLNGIHPWA ELINLXRGLV E 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.747 174.700 0.078 0.000 1.109 5 T CA 0.000 62.138 62.100 0.064 0.000 1.349 5 T CB 0.000 68.917 68.868 0.082 0.000 0.612 6 P HA 0.122 nan 4.420 nan 0.000 0.216 6 P C 1.473 178.857 177.300 0.140 0.000 1.156 6 P CA 0.624 63.785 63.100 0.102 0.000 0.855 6 P CB -0.132 31.630 31.700 0.104 0.000 0.786 7 F N 1.941 121.919 119.950 0.048 0.000 2.126 7 F HA -0.193 4.334 4.527 0.000 0.000 0.299 7 F C 1.636 177.500 175.800 0.107 0.000 1.096 7 F CA 1.758 59.802 58.000 0.073 0.000 1.255 7 F CB -0.477 38.548 39.000 0.042 0.000 0.997 7 F HN -0.197 nan 8.300 nan 0.000 0.479 8 D N 0.570 121.042 120.400 0.121 0.000 2.158 8 D HA -0.216 4.424 4.640 0.000 0.000 0.197 8 D C 2.333 178.643 176.300 0.017 0.000 0.995 8 D CA 1.419 55.453 54.000 0.056 0.000 0.846 8 D CB -0.676 40.167 40.800 0.073 0.000 0.941 8 D HN 0.411 nan 8.370 nan 0.000 0.456 9 A N 0.484 123.305 122.820 0.002 0.000 1.873 9 A HA -0.123 4.197 4.320 0.000 0.000 0.215 9 A C 2.124 179.669 177.584 -0.065 0.000 1.186 9 A CA 1.044 53.071 52.037 -0.016 0.000 0.616 9 A CB -0.795 18.204 19.000 -0.002 0.000 0.823 9 A HN 0.250 nan 8.150 nan 0.000 0.442 10 L N -0.921 120.235 121.223 -0.112 0.000 2.046 10 L HA -0.151 4.189 4.340 0.000 0.000 0.208 10 L C 2.290 179.032 176.870 -0.214 0.000 1.077 10 L CA 2.026 56.769 54.840 -0.162 0.000 0.747 10 L CB -0.694 41.259 42.059 -0.178 0.000 0.896 10 L HN 0.689 nan 8.230 nan 0.000 0.432 11 W N -0.072 120.900 121.300 -0.546 0.000 2.338 11 W HA -0.233 4.427 4.660 0.000 0.000 0.304 11 W C 2.201 178.581 176.519 -0.232 0.000 1.212 11 W CA 1.536 58.616 57.345 -0.441 0.000 1.264 11 W CB -0.050 29.132 29.460 -0.463 0.000 1.142 11 W HN 0.305 nan 8.180 nan 0.000 0.512 12 Q N 0.573 120.349 119.800 -0.041 0.000 2.119 12 Q HA -0.064 4.276 4.340 0.000 0.000 0.201 12 Q C 1.303 177.188 176.000 -0.193 0.000 0.972 12 Q CA 1.117 56.861 55.803 -0.097 0.000 0.847 12 Q CB -0.514 28.210 28.738 -0.023 0.000 0.903 12 Q HN 0.313 nan 8.270 nan 0.000 0.433 16 A N 0.592 123.220 122.820 -0.320 0.000 1.978 16 A HA -0.159 4.161 4.320 0.000 0.000 0.220 16 A C 1.976 179.365 177.584 -0.326 0.000 1.170 16 A CA 1.609 53.488 52.037 -0.263 0.000 0.636 16 A CB -0.463 18.402 19.000 -0.225 0.000 0.810 16 A HN 0.354 nan 8.150 nan 0.000 0.448 17 R N -1.397 118.774 120.500 -0.548 0.000 2.316 17 R HA 0.038 4.378 4.340 0.000 0.000 0.202 17 R C 1.399 177.422 176.300 -0.461 0.000 1.029 17 R CA 0.675 56.372 56.100 -0.671 0.000 1.018 17 R CB -0.306 29.137 30.300 -1.429 0.000 0.888 17 R HN 0.787 nan 8.270 nan 0.000 0.471 18 G N -0.013 108.602 108.800 -0.309 0.000 2.176 18 G HA2 -0.189 3.771 3.960 0.000 0.000 0.253 18 G HA3 -0.189 3.771 3.960 0.000 0.000 0.253 18 G C -0.223 174.733 174.900 0.094 0.000 0.979 18 G CA -0.190 44.863 45.100 -0.078 0.000 0.641 18 G HN 0.159 nan 8.290 nan 0.000 0.530 19 W N 1.972 123.205 121.300 -0.112 0.000 2.158 19 W HA 0.523 5.183 4.660 0.000 0.000 0.339 19 W C 1.140 177.552 176.519 -0.177 0.000 1.294 19 W CA 0.153 57.420 57.345 -0.129 0.000 1.231 19 W CB -0.140 29.206 29.460 -0.190 0.000 1.143 19 W HN 0.434 nan 8.180 nan 0.000 0.571 20 T N 0.930 115.528 114.554 0.074 0.000 2.799 20 T HA 0.472 4.823 4.350 0.000 0.000 0.286 20 T C -2.470 172.122 174.700 -0.180 0.000 0.973 20 T CA -2.398 59.678 62.100 -0.039 0.000 1.035 20 T CB 1.689 70.584 68.868 0.046 0.000 0.932 20 T HN -0.027 nan 8.240 nan 0.000 0.469 21 P HA 0.403 nan 4.420 nan 0.000 0.271 21 P C -0.842 176.424 177.300 -0.057 0.000 1.216 21 P CA -0.526 62.582 63.100 0.014 0.000 0.776 21 P CB 0.887 32.736 31.700 0.248 0.000 0.881 22 V N 2.267 122.148 119.914 -0.054 0.000 2.888 22 V HA 0.638 4.758 4.120 0.000 0.000 0.309 22 V C -0.750 175.329 176.094 -0.025 0.000 1.114 22 V CA -0.446 61.777 62.300 -0.128 0.000 0.940 22 V CB 2.339 33.934 31.823 -0.381 0.000 1.021 22 V HN 0.700 nan 8.190 nan 0.000 0.426 23 S N 3.781 119.478 115.700 -0.004 0.000 2.621 23 S HA 0.498 4.968 4.470 0.000 0.000 0.302 23 S C 0.736 175.349 174.600 0.022 0.000 1.093 23 S CA -0.240 57.971 58.200 0.017 0.000 1.017 23 S CB 1.741 64.956 63.200 0.025 0.000 1.077 23 S HN 0.852 nan 8.310 nan 0.000 0.517 24 E N 1.606 121.826 120.200 0.034 0.000 2.085 24 E HA -0.187 4.163 4.350 0.000 0.000 0.194 24 E C 1.951 178.582 176.600 0.051 0.000 0.994 24 E CA 2.049 58.481 56.400 0.053 0.000 0.801 24 E CB -0.573 29.158 29.700 0.052 0.000 0.743 24 E HN 0.822 nan 8.360 nan 0.000 0.453 25 S N -0.138 115.585 115.700 0.039 0.000 2.442 25 S HA -0.059 4.411 4.470 0.000 0.000 0.236 25 S C 1.756 176.384 174.600 0.047 0.000 1.007 25 S CA 0.647 58.869 58.200 0.037 0.000 0.965 25 S CB -0.135 63.082 63.200 0.029 0.000 0.773 25 S HN 0.201 nan 8.310 nan 0.000 0.504 26 R N -0.442 120.091 120.500 0.054 0.000 2.437 26 R HA 0.354 4.694 4.340 0.000 0.000 0.257 26 R C 1.559 177.922 176.300 0.106 0.000 0.927 26 R CA -0.060 56.084 56.100 0.073 0.000 1.078 26 R CB -0.260 30.082 30.300 0.071 0.000 1.161 26 R HN 0.339 nan 8.270 nan 0.000 0.529 27 L N 2.117 123.396 121.223 0.093 0.000 1.990 27 L HA -0.213 4.127 4.340 0.000 0.000 0.213 27 L C 1.494 178.455 176.870 0.152 0.000 1.072 27 L CA 2.044 56.957 54.840 0.122 0.000 0.755 27 L CB -0.429 41.693 42.059 0.105 0.000 0.889 27 L HN 0.067 nan 8.230 nan 0.000 0.432 28 D N -0.325 120.141 120.400 0.109 0.000 2.133 28 D HA -0.205 4.435 4.640 0.000 0.000 0.195 28 D C 1.771 178.109 176.300 0.064 0.000 0.997 28 D CA 1.651 55.700 54.000 0.081 0.000 0.840 28 D CB -0.199 40.641 40.800 0.066 0.000 0.947 28 D HN 0.476 nan 8.370 nan 0.000 0.452 29 D N -0.293 120.156 120.400 0.082 0.000 2.117 29 D HA -0.142 4.498 4.640 0.000 0.000 0.197 29 D C 1.853 178.198 176.300 0.075 0.000 0.987 29 D CA 0.542 54.583 54.000 0.067 0.000 0.829 29 D CB -0.479 40.367 40.800 0.078 0.000 0.961 29 D HN 0.340 nan 8.370 nan 0.000 0.460 30 W N 1.149 122.424 121.300 -0.042 0.000 2.355 30 W HA -0.159 4.501 4.660 0.000 0.000 0.309 30 W C 1.948 178.412 176.519 -0.091 0.000 1.206 30 W CA 0.729 58.039 57.345 -0.058 0.000 1.284 30 W CB -0.455 28.964 29.460 -0.068 0.000 1.145 30 W HN -0.111 nan 8.180 nan 0.000 0.502 31 L N 0.963 122.142 121.223 -0.072 0.000 2.042 31 L HA -0.230 4.110 4.340 0.000 0.000 0.210 31 L C 2.904 179.603 176.870 -0.285 0.000 1.076 31 L CA 2.775 57.437 54.840 -0.296 0.000 0.749 31 L CB -1.785 40.170 42.059 -0.174 0.000 0.893 31 L HN 0.294 nan 8.230 nan 0.000 0.432 32 T N -2.412 112.048 114.554 -0.156 0.000 2.929 32 T HA -0.206 4.144 4.350 0.000 0.000 0.271 32 T C 1.391 175.991 174.700 -0.167 0.000 1.085 32 T CA 1.212 63.241 62.100 -0.119 0.000 1.125 32 T CB -0.349 68.485 68.868 -0.056 0.000 0.874 32 T HN 0.490 nan 8.240 nan 0.000 0.494 33 Q N 1.000 120.650 119.800 -0.251 0.000 2.204 33 Q HA 0.649 4.989 4.340 0.000 0.000 0.209 33 Q C 0.437 176.205 176.000 -0.386 0.000 0.861 33 Q CA -0.016 55.637 55.803 -0.251 0.000 0.971 33 Q CB 0.069 28.693 28.738 -0.190 0.000 1.095 33 Q HN 0.486 nan 8.270 nan 0.000 0.486 34 A N 1.375 123.891 122.820 -0.506 0.000 3.307 34 A HA 0.397 4.717 4.320 0.000 0.000 0.289 34 A C -2.189 175.158 177.584 -0.395 0.000 1.138 34 A CA -0.903 50.786 52.037 -0.580 0.000 0.860 34 A CB 0.774 19.045 19.000 -1.216 0.000 1.318 34 A HN 0.127 nan 8.150 nan 0.000 0.551 35 P HA -0.142 nan 4.420 nan 0.000 0.216 35 P C -0.197 177.061 177.300 -0.069 0.000 1.150 35 P CA 1.389 64.421 63.100 -0.113 0.000 0.843 35 P CB 0.043 31.692 31.700 -0.086 0.000 0.787 36 D N -0.179 120.150 120.400 -0.118 0.000 2.460 36 D HA 0.554 5.194 4.640 0.000 0.000 0.232 36 D C 0.338 176.670 176.300 0.054 0.000 1.079 36 D CA -0.282 53.630 54.000 -0.147 0.000 0.864 36 D CB 1.060 41.632 40.800 -0.379 0.000 1.048 36 D HN 0.070 nan 8.370 nan 0.000 0.523 37 G N 0.202 109.180 108.800 0.298 0.000 2.727 37 G HA2 0.656 4.616 3.960 0.000 0.000 0.289 37 G HA3 0.656 4.616 3.960 0.000 0.000 0.289 37 G C -1.523 173.695 174.900 0.530 0.000 1.418 37 G CA -0.600 44.759 45.100 0.433 0.000 0.818 37 G HN 0.308 nan 8.290 nan 0.000 0.486 38 V N -0.426 119.710 119.914 0.369 0.000 2.808 38 V HA 0.563 4.683 4.120 0.000 0.000 0.308 38 V C -0.719 175.370 176.094 -0.009 0.000 1.099 38 V CA -0.646 61.727 62.300 0.122 0.000 0.920 38 V CB 1.981 33.683 31.823 -0.202 0.000 1.014 38 V HN 0.656 nan 8.190 nan 0.000 0.425 39 V N 5.472 125.366 119.914 -0.032 0.000 2.409 39 V HA 0.473 4.593 4.120 0.000 0.000 0.291 39 V C -0.662 175.305 176.094 -0.211 0.000 1.020 39 V CA -0.648 61.539 62.300 -0.189 0.000 0.848 39 V CB 1.546 33.278 31.823 -0.152 0.000 0.990 39 V HN 0.550 nan 8.190 nan 0.000 0.430 40 L N 6.399 127.470 121.223 -0.254 0.000 2.265 40 L HA 0.491 4.831 4.340 0.000 0.000 0.288 40 L C -0.124 176.630 176.870 -0.194 0.000 1.058 40 L CA -0.001 54.707 54.840 -0.219 0.000 0.809 40 L CB 0.900 42.839 42.059 -0.200 0.000 1.179 40 L HN 0.448 nan 8.230 nan 0.000 0.429 41 L N 2.815 123.852 121.223 -0.309 0.000 2.282 41 L HA 0.571 4.911 4.340 0.000 0.000 0.288 41 L C 0.308 176.837 176.870 -0.569 0.000 1.033 41 L CA -0.134 54.392 54.840 -0.524 0.000 0.807 41 L CB 1.432 42.946 42.059 -0.908 0.000 1.209 41 L HN 0.587 nan 8.230 nan 0.000 0.423 42 S N 0.904 116.434 115.700 -0.283 0.000 2.648 42 S HA 0.685 5.155 4.470 0.000 0.000 0.305 42 S C -0.482 174.176 174.600 0.098 0.000 1.094 42 S CA -0.566 57.616 58.200 -0.029 0.000 0.983 42 S CB 2.270 65.657 63.200 0.311 0.000 1.101 42 S HN 0.592 nan 8.310 nan 0.000 0.514 43 S N 0.499 116.313 115.700 0.191 0.000 2.715 43 S HA 0.393 4.863 4.470 0.000 0.000 0.307 43 S C -1.087 173.559 174.600 0.075 0.000 1.119 43 S CA -0.748 57.561 58.200 0.181 0.000 0.937 43 S CB 1.050 64.390 63.200 0.234 0.000 1.150 43 S HN 0.741 nan 8.310 nan 0.000 0.521 44 D N 1.591 122.001 120.400 0.016 0.000 2.401 44 D HA 0.151 4.791 4.640 0.000 0.000 0.254 44 D C -1.729 174.629 176.300 0.096 0.000 1.192 44 D CA -1.421 52.589 54.000 0.016 0.000 0.885 44 D CB 1.183 41.974 40.800 -0.014 0.000 1.147 44 D HN 0.044 nan 8.370 nan 0.000 0.478 45 P HA -0.120 nan 4.420 nan 0.000 0.221 45 P C 0.888 178.245 177.300 0.095 0.000 1.145 45 P CA 1.219 64.406 63.100 0.146 0.000 0.795 45 P CB 0.409 32.218 31.700 0.181 0.000 0.775 46 K N -0.643 119.805 120.400 0.081 0.000 2.001 46 K HA -0.133 4.187 4.320 0.000 0.000 0.208 46 K C 2.306 178.933 176.600 0.045 0.000 1.048 46 K CA 1.188 57.508 56.287 0.056 0.000 0.932 46 K CB -0.337 32.190 32.500 0.044 0.000 0.715 46 K HN -0.127 nan 8.250 nan 0.000 0.437 47 R N 0.904 121.429 120.500 0.041 0.000 2.083 47 R HA -0.081 4.259 4.340 0.000 0.000 0.237 47 R C 0.488 176.812 176.300 0.041 0.000 1.137 47 R CA 1.752 57.873 56.100 0.034 0.000 0.951 47 R CB -0.315 30.003 30.300 0.029 0.000 0.851 47 R HN 0.172 nan 8.270 nan 0.000 0.434 48 T N 0.290 114.877 114.554 0.056 0.000 3.038 48 T HA 0.338 4.688 4.350 0.000 0.000 0.344 48 T C -2.423 172.317 174.700 0.068 0.000 1.054 48 T CA -2.061 60.073 62.100 0.058 0.000 1.092 48 T CB 1.596 70.504 68.868 0.066 0.000 1.031 48 T HN 0.087 nan 8.240 nan 0.000 0.482 49 P HA 0.036 nan 4.420 nan 0.000 0.242 49 P C 0.683 178.019 177.300 0.059 0.000 1.198 49 P CA 0.398 63.534 63.100 0.059 0.000 0.756 49 P CB 0.373 32.101 31.700 0.046 0.000 0.911 50 E N -0.195 120.041 120.200 0.061 0.000 2.250 50 E HA -0.014 4.336 4.350 0.000 0.000 0.192 50 E C 2.004 178.646 176.600 0.070 0.000 0.986 50 E CA 0.520 56.954 56.400 0.057 0.000 0.849 50 E CB -0.660 29.068 29.700 0.047 0.000 0.797 50 E HN 0.182 nan 8.360 nan 0.000 0.482 51 V N 1.543 121.510 119.914 0.089 0.000 2.828 51 V HA -0.184 3.936 4.120 0.000 0.000 0.260 51 V C 2.057 178.214 176.094 0.104 0.000 1.101 51 V CA 1.590 63.955 62.300 0.108 0.000 1.123 51 V CB -0.621 31.294 31.823 0.153 0.000 0.704 51 V HN 0.151 nan 8.190 nan 0.000 0.493 52 S N -0.220 115.533 115.700 0.088 0.000 2.446 52 S HA -0.095 4.375 4.470 0.000 0.000 0.225 52 S C 1.599 176.237 174.600 0.062 0.000 1.016 52 S CA 0.885 59.127 58.200 0.070 0.000 0.943 52 S CB -0.159 63.076 63.200 0.058 0.000 0.786 52 S HN 0.623 nan 8.310 nan 0.000 0.508 53 D N 1.459 121.898 120.400 0.064 0.000 2.183 53 D HA 0.022 4.662 4.640 0.000 0.000 0.205 53 D C 1.743 178.089 176.300 0.077 0.000 0.962 53 D CA 0.467 54.507 54.000 0.067 0.000 0.849 53 D CB -0.618 40.220 40.800 0.063 0.000 0.978 53 D HN 0.194 nan 8.370 nan 0.000 0.488 54 N N 0.945 119.687 118.700 0.070 0.000 2.049 54 N HA -0.154 4.586 4.740 0.000 0.000 0.198 54 N C -1.158 174.398 175.510 0.077 0.000 1.030 54 N CA 1.845 54.930 53.050 0.058 0.000 0.870 54 N CB -0.758 37.754 38.487 0.042 0.000 1.045 54 N HN 0.069 nan 8.380 nan 0.000 0.434 55 P HA -0.133 nan 4.420 nan 0.000 0.214 55 P C 0.353 177.807 177.300 0.257 0.000 1.169 55 P CA 1.090 64.323 63.100 0.222 0.000 0.908 55 P CB -0.137 31.691 31.700 0.212 0.000 0.791 59 G N 1.706 110.611 108.800 0.176 0.000 2.476 59 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 59 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 59 G C 1.258 176.316 174.900 0.262 0.000 1.164 59 G CA 1.264 46.542 45.100 0.296 0.000 0.768 59 G HN 0.303 nan 8.290 nan 0.000 0.560 60 E N 0.270 120.640 120.200 0.283 0.000 2.028 60 E HA -0.083 4.267 4.350 0.000 0.000 0.191 60 E C 2.516 179.149 176.600 0.055 0.000 0.988 60 E CA 0.650 57.264 56.400 0.357 0.000 0.799 60 E CB -0.838 29.122 29.700 0.434 0.000 0.755 60 E HN 0.347 nan 8.360 nan 0.000 0.447 61 L N 1.351 122.661 121.223 0.144 0.000 2.103 61 L HA -0.211 4.129 4.340 0.000 0.000 0.215 61 L C 2.236 179.073 176.870 -0.056 0.000 1.080 61 L CA 1.434 56.282 54.840 0.014 0.000 0.764 61 L CB -0.512 41.439 42.059 -0.180 0.000 0.890 61 L HN 0.081 nan 8.230 nan 0.000 0.435 62 L N -0.626 120.505 121.223 -0.153 0.000 2.017 62 L HA -0.241 4.099 4.340 0.000 0.000 0.208 62 L C 2.534 179.472 176.870 0.114 0.000 1.073 62 L CA 1.620 56.315 54.840 -0.242 0.000 0.745 62 L CB -1.103 40.779 42.059 -0.294 0.000 0.894 62 L HN 0.590 nan 8.230 nan 0.000 0.432 63 H N -1.159 118.046 119.070 0.225 0.000 2.567 63 H HA -0.032 4.524 4.556 0.000 0.000 0.276 63 H C 1.081 176.563 175.328 0.257 0.000 1.016 63 H CA 0.383 56.586 56.048 0.259 0.000 1.186 63 H CB -0.083 29.789 29.762 0.183 0.000 1.351 63 H HN 0.410 nan 8.280 nan 0.000 0.605 64 E N 0.534 120.732 120.200 -0.004 0.000 2.481 64 E HA 0.034 4.384 4.350 0.000 0.000 0.195 64 E C -0.517 175.957 176.600 -0.210 0.000 1.047 64 E CA 0.077 56.440 56.400 -0.061 0.000 0.867 64 E CB 0.123 29.793 29.700 -0.050 0.000 0.858 64 E HN 0.444 nan 8.360 nan 0.000 0.513 65 F N -0.278 119.849 119.950 0.295 0.000 2.646 65 F HA 0.301 4.828 4.527 0.000 0.000 0.336 65 F C -1.899 174.217 175.800 0.528 0.000 1.437 65 F CA -2.141 56.138 58.000 0.465 0.000 1.142 65 F CB 1.495 40.880 39.000 0.641 0.000 1.530 65 F HN -0.142 nan 8.300 nan 0.000 0.591 66 P HA -0.147 nan 4.420 nan 0.000 0.221 66 P C 1.003 178.398 177.300 0.157 0.000 1.145 66 P CA 1.335 64.607 63.100 0.287 0.000 0.795 66 P CB 0.209 32.017 31.700 0.181 0.000 0.775 67 D N -2.039 118.425 120.400 0.106 0.000 2.354 67 D HA -0.150 4.490 4.640 0.000 0.000 0.216 67 D C 0.245 176.251 176.300 -0.489 0.000 0.970 67 D CA 1.200 55.077 54.000 -0.206 0.000 0.905 67 D CB -0.246 40.355 40.800 -0.332 0.000 0.903 67 D HN 0.300 nan 8.370 nan 0.000 0.508 68 Y N -0.553 119.631 120.300 -0.192 0.000 2.549 68 Y HA 0.252 4.802 4.550 0.000 0.000 0.339 68 Y C 1.025 176.649 175.900 -0.460 0.000 1.053 68 Y CA -1.022 56.760 58.100 -0.531 0.000 1.105 68 Y CB 1.635 39.340 38.460 -1.257 0.000 1.258 68 Y HN -0.397 nan 8.280 nan 0.000 0.478 69 T N 2.805 117.210 114.554 -0.248 0.000 3.389 69 T HA 0.189 4.539 4.350 0.000 0.000 0.238 69 T C -0.703 173.973 174.700 -0.039 0.000 1.178 69 T CA -0.497 61.543 62.100 -0.100 0.000 1.117 69 T CB -1.110 67.709 68.868 -0.082 0.000 1.177 69 T HN 0.451 nan 8.240 nan 0.000 0.653 70 W N 2.117 123.485 121.300 0.114 0.000 2.391 70 W HA 0.174 4.834 4.660 0.000 0.000 0.339 70 W C 0.847 177.400 176.519 0.057 0.000 1.252 70 W CA -0.536 56.850 57.345 0.068 0.000 1.304 70 W CB 0.337 29.838 29.460 0.067 0.000 1.179 70 W HN 0.333 nan 8.180 nan 0.000 0.567 71 Q N 1.727 121.746 119.800 0.365 0.000 2.305 71 Q HA 0.453 4.793 4.340 0.000 0.000 0.271 71 Q C -1.313 174.887 176.000 0.334 0.000 1.046 71 Q CA -0.731 55.241 55.803 0.282 0.000 0.798 71 Q CB 2.482 31.306 28.738 0.144 0.000 1.286 71 Q HN 0.270 nan 8.270 nan 0.000 0.435 72 V N 1.698 121.698 119.914 0.143 0.000 2.435 72 V HA 0.824 4.944 4.120 0.000 0.000 0.290 72 V C -0.387 175.568 176.094 -0.233 0.000 1.030 72 V CA -0.537 61.623 62.300 -0.233 0.000 0.881 72 V CB 1.348 32.514 31.823 -1.094 0.000 0.983 72 V HN 0.822 nan 8.190 nan 0.000 0.445 73 A N 5.874 128.410 122.820 -0.474 0.000 2.374 73 A HA 0.983 5.303 4.320 0.000 0.000 0.317 73 A C -0.738 176.567 177.584 -0.466 0.000 1.094 73 A CA -0.670 50.931 52.037 -0.726 0.000 0.765 73 A CB 1.413 19.461 19.000 -1.587 0.000 1.268 73 A HN 1.007 nan 8.150 nan 0.000 0.438 74 I N -1.114 119.258 120.570 -0.330 0.000 2.582 74 I HA 0.861 5.031 4.170 0.000 0.000 0.292 74 I C -0.190 175.965 176.117 0.063 0.000 1.066 74 I CA -0.952 60.257 61.300 -0.152 0.000 1.053 74 I CB 2.197 40.074 38.000 -0.206 0.000 1.241 74 I HN 0.664 nan 8.210 nan 0.000 0.421 75 A N 3.755 126.688 122.820 0.189 0.000 2.350 75 A HA 0.693 5.013 4.320 0.000 0.000 0.324 75 A C -0.678 177.172 177.584 0.444 0.000 1.118 75 A CA -0.582 51.614 52.037 0.264 0.000 0.783 75 A CB 1.050 20.086 19.000 0.060 0.000 1.236 75 A HN 0.890 nan 8.150 nan 0.000 0.457 76 D N 1.202 121.734 120.400 0.219 0.000 2.414 76 D HA 0.207 4.847 4.640 0.000 0.000 0.259 76 D C 1.182 177.415 176.300 -0.112 0.000 1.269 76 D CA -0.478 53.507 54.000 -0.025 0.000 1.028 76 D CB 0.090 40.631 40.800 -0.431 0.000 1.093 76 D HN 0.302 nan 8.370 nan 0.000 0.545 77 L N -0.787 120.182 121.223 -0.423 0.000 2.013 77 L HA -0.225 4.115 4.340 0.000 0.000 0.212 77 L C 2.309 179.098 176.870 -0.134 0.000 1.073 77 L CA 1.808 56.440 54.840 -0.347 0.000 0.753 77 L CB -0.664 41.101 42.059 -0.489 0.000 0.890 77 L HN 0.385 nan 8.230 nan 0.000 0.432 78 E N -0.395 119.727 120.200 -0.131 0.000 2.047 78 E HA -0.191 4.159 4.350 0.000 0.000 0.191 78 E C 2.294 178.884 176.600 -0.017 0.000 0.987 78 E CA 0.849 57.211 56.400 -0.064 0.000 0.799 78 E CB -0.228 29.430 29.700 -0.070 0.000 0.752 78 E HN 0.328 nan 8.360 nan 0.000 0.449 79 Q N 0.159 119.948 119.800 -0.018 0.000 2.167 79 Q HA 0.010 4.350 4.340 0.000 0.000 0.202 79 Q C 2.291 178.318 176.000 0.044 0.000 0.970 79 Q CA 0.994 56.806 55.803 0.016 0.000 0.855 79 Q CB -0.364 28.385 28.738 0.018 0.000 0.911 79 Q HN 0.163 nan 8.270 nan 0.000 0.438 80 S N 1.214 116.943 115.700 0.049 0.000 2.383 80 S HA -0.158 4.312 4.470 0.000 0.000 0.229 80 S C 1.758 176.501 174.600 0.238 0.000 1.030 80 S CA 1.215 59.459 58.200 0.072 0.000 1.002 80 S CB -0.073 63.142 63.200 0.025 0.000 0.829 80 S HN 0.456 nan 8.310 nan 0.000 0.467 81 E N 1.212 121.535 120.200 0.205 0.000 2.106 81 E HA -0.057 4.293 4.350 0.000 0.000 0.192 81 E C 2.381 179.037 176.600 0.094 0.000 0.984 81 E CA 0.904 57.396 56.400 0.154 0.000 0.806 81 E CB -0.245 29.493 29.700 0.064 0.000 0.750 81 E HN 0.505 nan 8.360 nan 0.000 0.458 82 A N 1.559 124.423 122.820 0.073 0.000 1.845 82 A HA -0.181 4.139 4.320 0.000 0.000 0.215 82 A C 2.222 179.854 177.584 0.079 0.000 1.195 82 A CA 1.175 53.246 52.037 0.057 0.000 0.616 82 A CB -0.691 18.335 19.000 0.043 0.000 0.832 82 A HN 0.120 nan 8.150 nan 0.000 0.443 83 I N -0.256 120.379 120.570 0.109 0.000 2.208 83 I HA -0.226 3.944 4.170 0.000 0.000 0.245 83 I C 2.708 178.967 176.117 0.237 0.000 1.097 83 I CA 1.143 62.553 61.300 0.184 0.000 1.363 83 I CB -0.709 37.363 38.000 0.119 0.000 1.051 83 I HN 0.429 nan 8.210 nan 0.000 0.413 84 G N 0.592 109.496 108.800 0.173 0.000 2.459 84 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 84 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 84 G C 1.240 176.075 174.900 -0.108 0.000 1.183 84 G CA 1.061 46.240 45.100 0.131 0.000 0.776 84 G HN 0.282 nan 8.290 nan 0.000 0.552 85 D N -0.084 120.241 120.400 -0.125 0.000 2.158 85 D HA -0.111 4.529 4.640 0.000 0.000 0.197 85 D C 2.362 178.618 176.300 -0.073 0.000 0.995 85 D CA 0.798 54.711 54.000 -0.145 0.000 0.846 85 D CB -0.229 40.575 40.800 0.007 0.000 0.941 85 D HN 0.397 nan 8.370 nan 0.000 0.456 86 R N -0.630 119.844 120.500 -0.043 0.000 2.189 86 R HA -0.046 4.294 4.340 0.000 0.000 0.218 86 R C 1.071 177.154 176.300 -0.362 0.000 1.074 86 R CA 0.778 56.774 56.100 -0.174 0.000 0.991 86 R CB -0.097 30.087 30.300 -0.193 0.000 0.883 86 R HN 0.143 nan 8.270 nan 0.000 0.457 87 F N -0.860 119.011 119.950 -0.132 0.000 2.682 87 F HA 0.356 4.883 4.527 0.000 0.000 0.308 87 F C 1.306 177.046 175.800 -0.099 0.000 1.093 87 F CA 0.404 58.305 58.000 -0.165 0.000 1.244 87 F CB 1.434 40.276 39.000 -0.263 0.000 1.052 87 F HN 0.224 nan 8.300 nan 0.000 0.573 88 G N 0.991 109.773 108.800 -0.030 0.000 2.148 88 G HA2 -0.205 3.755 3.960 0.000 0.000 0.254 88 G HA3 -0.205 3.755 3.960 0.000 0.000 0.254 88 G C 0.297 175.085 174.900 -0.187 0.000 0.981 88 G CA 0.031 45.121 45.100 -0.017 0.000 0.670 88 G HN 0.617 nan 8.290 nan 0.000 0.528 89 A N -0.162 122.496 122.820 -0.270 0.000 2.437 89 A HA 0.722 5.042 4.320 0.000 0.000 0.303 89 A C 0.249 177.621 177.584 -0.353 0.000 1.324 89 A CA -0.113 51.871 52.037 -0.089 0.000 0.983 89 A CB -0.130 18.958 19.000 0.147 0.000 1.142 89 A HN 0.615 nan 8.150 nan 0.000 0.541 90 F N 1.409 121.384 119.950 0.041 0.000 2.772 90 F HA 0.332 4.859 4.527 0.000 0.000 0.302 90 F C 0.902 176.627 175.800 -0.125 0.000 1.136 90 F CA -0.090 57.836 58.000 -0.124 0.000 1.322 90 F CB 0.532 39.483 39.000 -0.082 0.000 0.967 90 F HN 0.557 nan 8.300 nan 0.000 0.513 91 R N 1.008 121.581 120.500 0.121 0.000 2.576 91 R HA 0.356 4.696 4.340 0.000 0.000 0.283 91 R C -1.620 174.905 176.300 0.374 0.000 1.493 91 R CA -0.161 56.038 56.100 0.165 0.000 1.170 91 R CB -0.041 30.351 30.300 0.153 0.000 1.189 91 R HN 0.091 nan 8.270 nan 0.000 0.542 92 F N 3.503 123.477 119.950 0.039 0.000 2.399 92 F HA 0.530 5.057 4.527 0.000 0.000 0.328 92 F C -1.313 174.505 175.800 0.031 0.000 1.084 92 F CA -2.709 55.308 58.000 0.028 0.000 1.053 92 F CB 1.497 40.511 39.000 0.024 0.000 1.209 92 F HN 0.296 nan 8.300 nan 0.000 0.502 93 P HA 0.244 nan 4.420 nan 0.000 0.271 93 P C -1.287 176.024 177.300 0.017 0.000 1.216 93 P CA -0.153 62.981 63.100 0.056 0.000 0.776 93 P CB 0.917 32.638 31.700 0.035 0.000 0.881 94 A N 1.633 124.352 122.820 -0.168 0.000 2.469 94 A HA 0.794 5.115 4.320 0.000 0.000 0.299 94 A C -0.905 176.570 177.584 -0.182 0.000 1.098 94 A CA -0.413 51.558 52.037 -0.110 0.000 0.737 94 A CB 1.372 20.354 19.000 -0.030 0.000 1.312 94 A HN 0.406 nan 8.150 nan 0.000 0.414 95 T N 2.100 116.574 114.554 -0.132 0.000 2.965 95 T HA 0.440 4.790 4.350 0.000 0.000 0.306 95 T C -0.657 173.967 174.700 -0.127 0.000 0.991 95 T CA -0.225 61.779 62.100 -0.160 0.000 1.001 95 T CB 0.410 69.166 68.868 -0.185 0.000 0.984 95 T HN 0.485 nan 8.240 nan 0.000 0.446 96 L N 3.247 124.411 121.223 -0.098 0.000 2.331 96 L HA 0.573 4.913 4.340 0.000 0.000 0.278 96 L C -0.153 176.724 176.870 0.011 0.000 1.106 96 L CA -0.815 54.001 54.840 -0.039 0.000 0.824 96 L CB 0.886 42.907 42.059 -0.064 0.000 1.142 96 L HN 0.301 nan 8.230 nan 0.000 0.443 97 V N 3.745 123.571 119.914 -0.146 0.000 2.417 97 V HA 0.453 4.573 4.120 0.000 0.000 0.291 97 V C -0.534 175.423 176.094 -0.227 0.000 1.024 97 V CA -0.410 61.826 62.300 -0.108 0.000 0.861 97 V CB 1.521 33.210 31.823 -0.223 0.000 0.985 97 V HN 0.364 nan 8.190 nan 0.000 0.436 98 F N 1.714 121.744 119.950 0.134 0.000 2.529 98 F HA 0.674 5.201 4.527 0.000 0.000 0.320 98 F C 0.396 176.228 175.800 0.054 0.000 1.118 98 F CA -0.510 57.562 58.000 0.120 0.000 0.915 98 F CB 2.397 41.480 39.000 0.138 0.000 1.161 98 F HN 0.306 nan 8.300 nan 0.000 0.445 99 T N 1.387 116.019 114.554 0.129 0.000 2.848 99 T HA 0.518 4.868 4.350 0.000 0.000 0.285 99 T C 0.345 175.082 174.700 0.062 0.000 0.995 99 T CA -0.436 61.675 62.100 0.018 0.000 0.970 99 T CB 1.545 70.395 68.868 -0.030 0.000 0.976 99 T HN 1.022 nan 8.240 nan 0.000 0.441 100 G N 1.922 110.742 108.800 0.033 0.000 2.356 100 G HA2 -0.022 3.938 3.960 0.000 0.000 0.296 100 G HA3 -0.022 3.938 3.960 0.000 0.000 0.296 100 G C 1.184 176.113 174.900 0.048 0.000 1.022 100 G CA 0.610 45.724 45.100 0.023 0.000 0.961 100 G HN 1.897 nan 8.290 nan 0.000 0.510 101 G N -1.591 107.251 108.800 0.069 0.000 2.175 101 G HA2 -0.331 3.629 3.960 0.000 0.000 0.265 101 G HA3 -0.331 3.629 3.960 0.000 0.000 0.265 101 G C 0.130 175.154 174.900 0.208 0.000 0.979 101 G CA 0.730 45.893 45.100 0.105 0.000 0.663 101 G HN 1.158 nan 8.290 nan 0.000 0.533 102 N N -0.771 118.057 118.700 0.213 0.000 2.372 102 N HA 0.463 5.203 4.740 0.000 0.000 0.291 102 N C -0.618 175.005 175.510 0.188 0.000 1.024 102 N CA -0.815 52.358 53.050 0.205 0.000 0.873 102 N CB 1.339 39.884 38.487 0.097 0.000 1.206 102 N HN 0.277 nan 8.380 nan 0.000 0.486 103 Y N 2.785 123.084 120.300 -0.002 0.000 2.537 103 Y HA 0.063 4.613 4.550 0.000 0.000 0.339 103 Y C 0.942 176.683 175.900 -0.265 0.000 1.066 103 Y CA -0.128 57.721 58.100 -0.420 0.000 1.357 103 Y CB 0.393 38.713 38.460 -0.233 0.000 1.175 103 Y HN 0.498 nan 8.280 nan 0.000 0.525 104 R N 4.178 124.231 120.500 -0.746 0.000 2.206 104 R HA 0.355 4.695 4.340 0.000 0.000 0.198 104 R C 0.585 176.393 176.300 -0.820 0.000 0.986 104 R CA 0.649 56.388 56.100 -0.603 0.000 1.029 104 R CB 0.315 30.404 30.300 -0.352 0.000 0.966 104 R HN 0.952 nan 8.270 nan 0.000 0.487 105 G N -0.494 107.540 108.800 -1.277 0.000 2.352 105 G HA2 0.126 4.086 3.960 0.000 0.000 0.283 105 G HA3 0.126 4.086 3.960 0.000 0.000 0.283 105 G C -1.911 172.744 174.900 -0.408 0.000 1.308 105 G CA -0.210 44.384 45.100 -0.844 0.000 0.892 105 G HN 0.040 nan 8.290 nan 0.000 0.504 106 V N 0.193 120.017 119.914 -0.150 0.000 2.638 106 V HA 0.743 4.863 4.120 0.000 0.000 0.306 106 V C -0.743 175.305 176.094 -0.076 0.000 1.052 106 V CA -0.891 61.378 62.300 -0.051 0.000 0.885 106 V CB 1.454 33.319 31.823 0.070 0.000 0.999 106 V HN 0.796 nan 8.190 nan 0.000 0.424 107 L N 8.225 129.387 121.223 -0.101 0.000 2.261 107 L HA 0.566 4.906 4.340 0.000 0.000 0.289 107 L C 0.059 176.922 176.870 -0.012 0.000 1.059 107 L CA -0.251 54.531 54.840 -0.096 0.000 0.816 107 L CB 0.702 42.667 42.059 -0.158 0.000 1.191 107 L HN 0.815 nan 8.230 nan 0.000 0.431 108 N N 2.665 121.403 118.700 0.063 0.000 2.312 108 N HA 0.760 5.500 4.740 0.000 0.000 0.296 108 N C -0.006 175.615 175.510 0.185 0.000 1.193 108 N CA -0.014 53.104 53.050 0.113 0.000 0.773 108 N CB 2.434 40.995 38.487 0.123 0.000 1.435 108 N HN 0.634 nan 8.380 nan 0.000 0.484 109 G N -0.095 108.769 108.800 0.106 0.000 2.698 109 G HA2 -0.101 3.859 3.960 0.000 0.000 0.225 109 G HA3 -0.101 3.859 3.960 0.000 0.000 0.225 109 G C -1.250 173.599 174.900 -0.085 0.000 1.345 109 G CA -0.274 44.815 45.100 -0.018 0.000 0.871 109 G HN 0.933 nan 8.290 nan 0.000 0.540 110 I N 0.893 121.257 120.570 -0.344 0.000 2.478 110 I HA 0.722 4.892 4.170 0.000 0.000 0.287 110 I C -0.591 175.261 176.117 -0.443 0.000 1.042 110 I CA -0.994 60.175 61.300 -0.219 0.000 1.067 110 I CB 1.267 39.215 38.000 -0.086 0.000 1.233 110 I HN 0.781 nan 8.210 nan 0.000 0.431 111 H N 5.331 124.389 119.070 -0.020 0.000 2.894 111 H HA 0.633 5.189 4.556 0.000 0.000 0.368 111 H C -2.548 172.775 175.328 -0.009 0.000 1.181 111 H CA -2.156 53.881 56.048 -0.019 0.000 1.146 111 H CB 0.422 30.159 29.762 -0.043 0.000 1.839 111 H HN 0.360 nan 8.280 nan 0.000 0.557 112 P HA -0.106 nan 4.420 nan 0.000 0.268 112 P C 0.346 177.723 177.300 0.128 0.000 1.208 112 P CA -0.088 63.093 63.100 0.134 0.000 0.777 112 P CB 0.766 32.538 31.700 0.120 0.000 0.875 113 W N 2.572 123.900 121.300 0.048 0.000 2.321 113 W HA -0.261 4.399 4.660 0.000 0.000 0.306 113 W C 2.200 178.734 176.519 0.025 0.000 1.217 113 W CA 2.434 59.800 57.345 0.035 0.000 1.257 113 W CB -0.579 28.899 29.460 0.029 0.000 1.145 113 W HN 0.438 nan 8.180 nan 0.000 0.509 114 A N -0.584 122.422 122.820 0.310 0.000 1.972 114 A HA -0.202 4.118 4.320 0.000 0.000 0.219 114 A C 1.889 179.475 177.584 0.004 0.000 1.169 114 A CA 1.688 53.848 52.037 0.204 0.000 0.635 114 A CB -0.673 18.441 19.000 0.190 0.000 0.810 114 A HN 0.323 nan 8.150 nan 0.000 0.446 115 E N -0.626 119.564 120.200 -0.016 0.000 2.427 115 E HA 0.011 4.361 4.350 0.000 0.000 0.196 115 E C 1.720 178.195 176.600 -0.208 0.000 1.028 115 E CA 0.171 56.533 56.400 -0.063 0.000 0.864 115 E CB 0.005 29.725 29.700 0.033 0.000 0.813 115 E HN 0.675 nan 8.360 nan 0.000 0.514 116 L N 0.213 121.253 121.223 -0.306 0.000 2.130 116 L HA 0.029 4.369 4.340 0.000 0.000 0.200 116 L C 2.498 179.114 176.870 -0.423 0.000 1.075 116 L CA 0.390 54.974 54.840 -0.428 0.000 0.768 116 L CB -0.147 41.580 42.059 -0.554 0.000 0.933 116 L HN 0.093 nan 8.230 nan 0.000 0.451 117 I N 1.113 121.357 120.570 -0.543 0.000 2.194 117 I HA -0.386 3.784 4.170 0.000 0.000 0.246 117 I C 2.260 178.346 176.117 -0.051 0.000 1.093 117 I CA 2.071 63.190 61.300 -0.303 0.000 1.355 117 I CB -0.263 37.538 38.000 -0.333 0.000 1.046 117 I HN 0.545 nan 8.210 nan 0.000 0.413 118 N N 1.411 120.059 118.700 -0.087 0.000 2.270 118 N HA -0.119 4.621 4.740 0.000 0.000 0.181 118 N C 1.129 176.599 175.510 -0.067 0.000 1.016 118 N CA 0.719 53.749 53.050 -0.033 0.000 0.870 118 N CB -0.830 37.636 38.487 -0.035 0.000 0.979 118 N HN 0.371 nan 8.380 nan 0.000 0.431 122 G N 0.719 109.500 108.800 -0.031 0.000 2.776 122 G HA2 0.025 3.985 3.960 0.000 0.000 0.209 122 G HA3 0.025 3.985 3.960 0.000 0.000 0.209 122 G C 0.943 175.789 174.900 -0.090 0.000 1.145 122 G CA 0.461 45.531 45.100 -0.052 0.000 0.791 122 G HN 0.159 nan 8.290 nan 0.000 0.530 123 L N -0.098 121.048 121.223 -0.129 0.000 2.445 123 L HA 0.111 4.451 4.340 0.000 0.000 0.207 123 L C 2.324 179.101 176.870 -0.155 0.000 1.053 123 L CA 0.319 55.052 54.840 -0.179 0.000 0.841 123 L CB 0.221 42.130 42.059 -0.250 0.000 1.074 123 L HN 0.132 nan 8.230 nan 0.000 0.479 124 V N -2.962 116.864 119.914 -0.146 0.000 3.577 124 V HA 0.216 4.336 4.120 0.000 0.000 0.294 124 V C 0.109 176.246 176.094 0.072 0.000 1.317 124 V CA 0.204 62.450 62.300 -0.090 0.000 1.169 124 V CB -0.315 31.355 31.823 -0.256 0.000 1.011 124 V HN 0.320 nan 8.190 nan 0.000 0.426 125 E N 0.000 120.226 120.200 0.043 0.000 2.725 125 E HA 0.000 4.350 4.350 0.000 0.000 0.291 125 E CA 0.000 56.443 56.400 0.071 0.000 0.976 125 E CB 0.000 29.771 29.700 0.119 0.000 0.812 125 E HN 0.000 nan 8.360 nan 0.000 0.440