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 3ere_1_D DATA FIRST_RESID 15 DATA SEQUENCE AANRAGRQAR IVAILSSAQV RSQNELAALL AAEGIEVTQA TLSRDLEELG DATA SEQUENCE AVKLRGADGG TGIYVVPEDG SPVRGVSGGT DRMARLLGEL LVSTDDSGNL DATA SEQUENCE AVLRTPPGAA HYLASAIDRA ALPQVVGTIA GDDTILVVAR EPTTGAQLAG DATA SEQUENCE MFENLR 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.581 177.584 -0.005 0.000 1.274 15 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 15 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 16 A N 2.593 125.410 122.820 -0.005 0.000 2.546 16 A HA 0.456 4.777 4.320 0.000 0.000 0.243 16 A C 0.718 178.298 177.584 -0.006 0.000 1.063 16 A CA 0.583 52.617 52.037 -0.005 0.000 0.757 16 A CB -0.524 18.473 19.000 -0.006 0.000 0.991 16 A HN 1.748 nan 8.150 nan 0.000 0.503 17 N N 1.676 120.373 118.700 -0.005 0.000 2.322 17 N HA 0.131 4.872 4.740 0.000 0.000 0.270 17 N C 1.012 176.519 175.510 -0.006 0.000 1.286 17 N CA 0.101 53.148 53.050 -0.005 0.000 0.948 17 N CB 0.248 38.733 38.487 -0.004 0.000 1.164 17 N HN 0.670 nan 8.380 nan 0.000 0.551 18 R N -0.939 119.558 120.500 -0.006 0.000 2.080 18 R HA -0.162 4.178 4.340 0.000 0.000 0.236 18 R C 1.924 178.221 176.300 -0.006 0.000 1.137 18 R CA 1.803 57.899 56.100 -0.007 0.000 0.943 18 R CB -0.901 29.395 30.300 -0.006 0.000 0.846 18 R HN 0.731 nan 8.270 nan 0.000 0.431 19 A N 0.159 122.976 122.820 -0.004 0.000 1.892 19 A HA -0.145 4.176 4.320 0.000 0.000 0.218 19 A C 2.373 179.955 177.584 -0.002 0.000 1.188 19 A CA 1.996 54.031 52.037 -0.002 0.000 0.631 19 A CB -1.417 17.583 19.000 -0.001 0.000 0.822 19 A HN 0.623 nan 8.150 nan 0.000 0.447 20 G N -0.929 107.869 108.800 -0.003 0.000 2.418 20 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 20 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 20 G C 1.728 176.624 174.900 -0.005 0.000 1.158 20 G CA 1.062 46.160 45.100 -0.003 0.000 0.771 20 G HN 0.597 nan 8.290 nan 0.000 0.545 21 R N 0.152 120.647 120.500 -0.008 0.000 2.070 21 R HA -0.074 4.266 4.340 0.000 0.000 0.233 21 R C 2.685 178.977 176.300 -0.013 0.000 1.137 21 R CA 1.698 57.791 56.100 -0.012 0.000 0.945 21 R CB -0.389 29.902 30.300 -0.015 0.000 0.845 21 R HN 0.407 nan 8.270 nan 0.000 0.430 22 Q N -0.246 119.547 119.800 -0.011 0.000 2.181 22 Q HA -0.175 4.165 4.340 0.000 0.000 0.205 22 Q C 2.108 178.105 176.000 -0.005 0.000 0.980 22 Q CA 1.612 57.409 55.803 -0.010 0.000 0.862 22 Q CB -0.156 28.578 28.738 -0.006 0.000 0.905 22 Q HN 0.476 nan 8.270 nan 0.000 0.429 23 A N 1.179 123.997 122.820 -0.002 0.000 1.902 23 A HA -0.183 4.137 4.320 0.000 0.000 0.217 23 A C 2.017 179.601 177.584 0.001 0.000 1.181 23 A CA 1.127 53.165 52.037 0.002 0.000 0.623 23 A CB -0.236 18.765 19.000 0.002 0.000 0.818 23 A HN 0.122 nan 8.150 nan 0.000 0.443 24 R N -0.171 120.327 120.500 -0.004 0.000 2.115 24 R HA 0.048 4.388 4.340 0.000 0.000 0.230 24 R C 1.963 178.258 176.300 -0.008 0.000 1.111 24 R CA 1.018 57.115 56.100 -0.005 0.000 0.976 24 R CB -0.942 29.353 30.300 -0.008 0.000 0.870 24 R HN 0.669 nan 8.270 nan 0.000 0.445 25 I N 0.276 120.837 120.570 -0.014 0.000 2.127 25 I HA -0.275 3.896 4.170 0.000 0.000 0.241 25 I C 2.277 178.389 176.117 -0.009 0.000 1.075 25 I CA 1.340 62.627 61.300 -0.022 0.000 1.334 25 I CB -0.501 37.479 38.000 -0.033 0.000 1.040 25 I HN -0.114 nan 8.210 nan 0.000 0.405 26 V N 1.227 121.141 119.914 0.001 0.000 2.332 26 V HA -0.330 3.790 4.120 0.000 0.000 0.248 26 V C 2.703 178.808 176.094 0.018 0.000 1.055 26 V CA 2.095 64.404 62.300 0.015 0.000 1.038 26 V CB -1.028 30.808 31.823 0.021 0.000 0.651 26 V HN 0.529 nan 8.190 nan 0.000 0.450 27 A N -0.510 122.317 122.820 0.012 0.000 1.930 27 A HA -0.119 4.201 4.320 0.000 0.000 0.217 27 A C 2.163 179.754 177.584 0.011 0.000 1.175 27 A CA 1.694 53.739 52.037 0.013 0.000 0.627 27 A CB -0.439 18.566 19.000 0.009 0.000 0.815 27 A HN 0.526 nan 8.150 nan 0.000 0.443 28 I N -0.481 120.092 120.570 0.005 0.000 2.333 28 I HA -0.160 4.010 4.170 0.000 0.000 0.246 28 I C 2.068 178.190 176.117 0.008 0.000 1.106 28 I CA 0.803 62.105 61.300 0.003 0.000 1.411 28 I CB -0.174 37.822 38.000 -0.008 0.000 1.082 28 I HN 0.250 nan 8.210 nan 0.000 0.420 29 L N 0.352 121.581 121.223 0.010 0.000 2.291 29 L HA -0.126 4.215 4.340 0.000 0.000 0.214 29 L C 2.734 179.620 176.870 0.026 0.000 1.120 29 L CA 1.121 55.973 54.840 0.020 0.000 0.799 29 L CB -0.613 41.461 42.059 0.025 0.000 0.925 29 L HN 0.363 nan 8.230 nan 0.000 0.446 30 S N -1.811 113.906 115.700 0.029 0.000 2.383 30 S HA -0.159 4.311 4.470 0.000 0.000 0.227 30 S C 1.756 176.376 174.600 0.034 0.000 1.026 30 S CA 1.334 59.557 58.200 0.038 0.000 0.981 30 S CB -0.125 63.098 63.200 0.038 0.000 0.818 30 S HN 0.259 nan 8.310 nan 0.000 0.472 31 S N 0.361 116.077 115.700 0.026 0.000 2.741 31 S HA 0.759 5.229 4.470 0.000 0.000 0.247 31 S C -0.149 174.463 174.600 0.020 0.000 1.050 31 S CA -0.093 58.121 58.200 0.023 0.000 1.025 31 S CB -0.101 63.111 63.200 0.020 0.000 0.897 31 S HN 0.835 nan 8.310 nan 0.000 0.508 32 A N 0.696 123.528 122.820 0.020 0.000 2.485 32 A HA 0.780 5.100 4.320 0.000 0.000 0.292 32 A C -1.015 176.582 177.584 0.021 0.000 1.147 32 A CA -0.648 51.400 52.037 0.019 0.000 0.750 32 A CB 1.155 20.164 19.000 0.016 0.000 1.331 32 A HN 0.394 nan 8.150 nan 0.000 0.419 33 Q N 0.876 120.690 119.800 0.022 0.000 2.788 33 Q HA 0.406 4.747 4.340 0.000 0.000 0.261 33 Q C -1.311 174.713 176.000 0.040 0.000 1.029 33 Q CA -0.326 55.492 55.803 0.025 0.000 0.848 33 Q CB 1.458 30.206 28.738 0.017 0.000 1.185 33 Q HN 0.462 nan 8.270 nan 0.000 0.482 34 V N 2.361 122.314 119.914 0.065 0.000 2.427 34 V HA 0.154 4.274 4.120 0.000 0.000 0.268 34 V C 1.000 177.199 176.094 0.175 0.000 1.046 34 V CA 0.104 62.462 62.300 0.095 0.000 0.970 34 V CB 0.905 32.775 31.823 0.079 0.000 1.001 34 V HN 0.662 nan 8.190 nan 0.000 0.476 35 R N 2.405 122.983 120.500 0.129 0.000 2.312 35 R HA 0.192 4.533 4.340 0.000 0.000 0.205 35 R C 0.591 177.008 176.300 0.194 0.000 0.904 35 R CA 0.410 56.587 56.100 0.128 0.000 1.052 35 R CB 0.570 30.904 30.300 0.055 0.000 1.014 35 R HN 0.796 nan 8.270 nan 0.000 0.503 36 S N -1.780 114.034 115.700 0.190 0.000 2.638 36 S HA 0.204 4.674 4.470 0.000 0.000 0.274 36 S C 0.246 174.858 174.600 0.021 0.000 1.157 36 S CA -0.953 57.344 58.200 0.162 0.000 0.826 36 S CB 2.123 65.368 63.200 0.075 0.000 1.139 36 S HN -0.046 nan 8.310 nan 0.000 0.474 37 Q N 0.228 120.008 119.800 -0.034 0.000 2.245 37 Q HA 0.055 4.396 4.340 0.000 0.000 0.201 37 Q C 1.340 177.290 176.000 -0.085 0.000 0.955 37 Q CA 0.974 56.689 55.803 -0.147 0.000 0.870 37 Q CB -0.154 28.512 28.738 -0.120 0.000 0.945 37 Q HN 0.621 nan 8.270 nan 0.000 0.461 38 N N 0.723 119.401 118.700 -0.036 0.000 2.244 38 N HA -0.143 4.597 4.740 0.000 0.000 0.183 38 N C 1.259 176.753 175.510 -0.026 0.000 1.016 38 N CA 1.052 54.086 53.050 -0.027 0.000 0.866 38 N CB 0.050 38.531 38.487 -0.010 0.000 0.980 38 N HN 0.372 nan 8.380 nan 0.000 0.430 39 E N 0.590 120.778 120.200 -0.020 0.000 2.072 39 E HA -0.143 4.207 4.350 0.000 0.000 0.191 39 E C 1.854 178.435 176.600 -0.031 0.000 0.985 39 E CA 0.484 56.876 56.400 -0.014 0.000 0.801 39 E CB -0.125 29.577 29.700 0.004 0.000 0.750 39 E HN 0.109 nan 8.360 nan 0.000 0.452 40 L N 1.265 122.451 121.223 -0.062 0.000 2.079 40 L HA -0.151 4.190 4.340 0.000 0.000 0.210 40 L C 2.206 179.040 176.870 -0.060 0.000 1.081 40 L CA 1.981 56.773 54.840 -0.080 0.000 0.752 40 L CB -0.687 41.281 42.059 -0.152 0.000 0.896 40 L HN 0.043 nan 8.230 nan 0.000 0.433 41 A N -0.551 122.235 122.820 -0.056 0.000 1.877 41 A HA -0.087 4.233 4.320 0.000 0.000 0.216 41 A C 2.471 180.038 177.584 -0.028 0.000 1.186 41 A CA 1.855 53.867 52.037 -0.041 0.000 0.620 41 A CB -1.211 17.766 19.000 -0.037 0.000 0.822 41 A HN 0.562 nan 8.150 nan 0.000 0.443 42 A N -0.275 122.531 122.820 -0.023 0.000 1.908 42 A HA -0.084 4.236 4.320 0.000 0.000 0.218 42 A C 2.194 179.769 177.584 -0.015 0.000 1.181 42 A CA 1.606 53.634 52.037 -0.016 0.000 0.627 42 A CB -0.644 18.350 19.000 -0.011 0.000 0.818 42 A HN 0.480 nan 8.150 nan 0.000 0.445 43 L N -0.814 120.399 121.223 -0.018 0.000 2.046 43 L HA -0.163 4.178 4.340 0.000 0.000 0.208 43 L C 2.562 179.422 176.870 -0.016 0.000 1.077 43 L CA 1.056 55.887 54.840 -0.015 0.000 0.747 43 L CB -0.481 41.568 42.059 -0.016 0.000 0.896 43 L HN 0.370 nan 8.230 nan 0.000 0.432 44 L N -0.597 120.612 121.223 -0.022 0.000 2.093 44 L HA -0.170 4.171 4.340 0.000 0.000 0.208 44 L C 2.862 179.722 176.870 -0.016 0.000 1.085 44 L CA 0.966 55.793 54.840 -0.020 0.000 0.755 44 L CB -0.698 41.344 42.059 -0.027 0.000 0.904 44 L HN 0.242 nan 8.230 nan 0.000 0.435 45 A N 0.226 123.037 122.820 -0.016 0.000 1.940 45 A HA -0.202 4.118 4.320 0.000 0.000 0.219 45 A C 2.537 180.115 177.584 -0.009 0.000 1.176 45 A CA 1.714 53.744 52.037 -0.012 0.000 0.631 45 A CB -0.672 18.321 19.000 -0.012 0.000 0.814 45 A HN 0.403 nan 8.150 nan 0.000 0.446 46 A N -0.386 122.429 122.820 -0.009 0.000 1.978 46 A HA -0.170 4.150 4.320 0.000 0.000 0.220 46 A C 1.766 179.347 177.584 -0.006 0.000 1.170 46 A CA 1.617 53.650 52.037 -0.006 0.000 0.636 46 A CB -0.413 18.584 19.000 -0.005 0.000 0.810 46 A HN 0.645 nan 8.150 nan 0.000 0.448 47 E N -1.728 118.468 120.200 -0.007 0.000 2.476 47 E HA 0.283 4.633 4.350 0.000 0.000 0.191 47 E C 1.038 177.635 176.600 -0.006 0.000 1.064 47 E CA 0.240 56.636 56.400 -0.006 0.000 0.866 47 E CB -0.071 29.625 29.700 -0.006 0.000 0.952 47 E HN 0.734 nan 8.360 nan 0.000 0.492 48 G N 1.482 110.278 108.800 -0.007 0.000 2.157 48 G HA2 -0.274 3.686 3.960 0.000 0.000 0.248 48 G HA3 -0.274 3.686 3.960 0.000 0.000 0.248 48 G C 0.188 175.084 174.900 -0.008 0.000 0.979 48 G CA -0.166 44.931 45.100 -0.006 0.000 0.650 48 G HN 0.228 nan 8.290 nan 0.000 0.529 49 I N 1.288 121.852 120.570 -0.010 0.000 2.312 49 I HA 0.406 4.576 4.170 0.000 0.000 0.290 49 I C -0.071 176.038 176.117 -0.013 0.000 1.008 49 I CA -0.456 60.837 61.300 -0.011 0.000 1.226 49 I CB 1.360 39.352 38.000 -0.013 0.000 1.371 49 I HN 0.077 nan 8.210 nan 0.000 0.468 50 E N 6.670 126.862 120.200 -0.012 0.000 2.129 50 E HA 0.555 4.905 4.350 0.000 0.000 0.268 50 E C -1.005 175.586 176.600 -0.015 0.000 0.900 50 E CA -0.553 55.839 56.400 -0.013 0.000 0.755 50 E CB 2.130 31.824 29.700 -0.010 0.000 1.117 50 E HN 0.446 nan 8.360 nan 0.000 0.410 51 V N -0.484 119.419 119.914 -0.018 0.000 3.159 51 V HA 0.652 4.772 4.120 0.000 0.000 0.308 51 V C 0.107 176.188 176.094 -0.022 0.000 1.190 51 V CA -1.100 61.188 62.300 -0.020 0.000 1.037 51 V CB 1.546 33.355 31.823 -0.023 0.000 1.060 51 V HN 0.676 nan 8.190 nan 0.000 0.437 52 T N -1.590 112.952 114.554 -0.021 0.000 2.862 52 T HA 0.301 4.651 4.350 0.000 0.000 0.276 52 T C 0.858 175.542 174.700 -0.027 0.000 0.974 52 T CA 0.306 62.394 62.100 -0.021 0.000 0.966 52 T CB 1.485 70.344 68.868 -0.015 0.000 1.072 52 T HN 0.952 nan 8.240 nan 0.000 0.538 53 Q N 0.402 120.186 119.800 -0.026 0.000 2.084 53 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 53 Q C 2.367 178.350 176.000 -0.029 0.000 0.978 53 Q CA 2.109 57.893 55.803 -0.032 0.000 0.844 53 Q CB -1.031 27.693 28.738 -0.023 0.000 0.898 53 Q HN 0.900 nan 8.270 nan 0.000 0.426 54 A N 0.276 123.084 122.820 -0.019 0.000 1.903 54 A HA -0.217 4.104 4.320 0.000 0.000 0.219 54 A C 2.315 179.888 177.584 -0.018 0.000 1.191 54 A CA 2.365 54.393 52.037 -0.015 0.000 0.638 54 A CB -1.130 17.864 19.000 -0.010 0.000 0.823 54 A HN 0.531 nan 8.150 nan 0.000 0.451 55 T N 0.134 114.675 114.554 -0.022 0.000 2.821 55 T HA -0.012 4.338 4.350 0.000 0.000 0.267 55 T C 1.786 176.466 174.700 -0.034 0.000 1.046 55 T CA 1.315 63.401 62.100 -0.023 0.000 1.139 55 T CB -0.314 68.541 68.868 -0.022 0.000 0.871 55 T HN 0.372 nan 8.240 nan 0.000 0.454 56 L N 0.829 122.024 121.223 -0.047 0.000 2.056 56 L HA -0.069 4.271 4.340 0.000 0.000 0.207 56 L C 2.852 179.677 176.870 -0.076 0.000 1.078 56 L CA 1.036 55.831 54.840 -0.075 0.000 0.749 56 L CB -0.629 41.370 42.059 -0.101 0.000 0.901 56 L HN 0.282 nan 8.230 nan 0.000 0.433 57 S N 0.015 115.683 115.700 -0.054 0.000 2.402 57 S HA -0.204 4.266 4.470 0.000 0.000 0.233 57 S C 2.098 176.689 174.600 -0.015 0.000 1.030 57 S CA 1.419 59.602 58.200 -0.028 0.000 1.003 57 S CB -0.070 63.125 63.200 -0.009 0.000 0.813 57 S HN 0.371 nan 8.310 nan 0.000 0.477 58 R N 0.197 120.686 120.500 -0.018 0.000 2.112 58 R HA 0.110 4.450 4.340 0.000 0.000 0.216 58 R C 1.987 178.279 176.300 -0.012 0.000 1.080 58 R CA 1.140 57.234 56.100 -0.010 0.000 0.996 58 R CB -0.238 30.056 30.300 -0.009 0.000 0.902 58 R HN 0.396 nan 8.270 nan 0.000 0.449 59 D N 1.170 121.555 120.400 -0.025 0.000 2.084 59 D HA -0.129 4.512 4.640 0.000 0.000 0.194 59 D C 1.977 178.265 176.300 -0.021 0.000 0.990 59 D CA 1.158 55.143 54.000 -0.025 0.000 0.826 59 D CB -0.100 40.678 40.800 -0.038 0.000 0.971 59 D HN 0.133 nan 8.370 nan 0.000 0.453 60 L N 0.824 122.025 121.223 -0.036 0.000 2.127 60 L HA -0.183 4.157 4.340 0.000 0.000 0.211 60 L C 2.453 179.337 176.870 0.025 0.000 1.089 60 L CA 1.100 55.931 54.840 -0.016 0.000 0.757 60 L CB -0.332 41.700 42.059 -0.046 0.000 0.899 60 L HN 0.065 nan 8.230 nan 0.000 0.434 61 E N 0.986 121.198 120.200 0.020 0.000 2.016 61 E HA -0.239 4.111 4.350 0.000 0.000 0.190 61 E C 1.719 178.331 176.600 0.020 0.000 0.985 61 E CA 1.174 57.590 56.400 0.027 0.000 0.802 61 E CB 0.039 29.752 29.700 0.022 0.000 0.762 61 E HN 0.617 nan 8.360 nan 0.000 0.448 62 E N 0.112 120.319 120.200 0.012 0.000 2.482 62 E HA -0.116 4.235 4.350 0.000 0.000 0.200 62 E C 1.227 177.834 176.600 0.012 0.000 1.147 62 E CA 0.153 56.560 56.400 0.010 0.000 0.912 62 E CB 0.227 29.930 29.700 0.005 0.000 0.938 62 E HN 0.212 nan 8.360 nan 0.000 0.519 63 L N -0.526 120.707 121.223 0.017 0.000 2.781 63 L HA 0.387 4.727 4.340 0.000 0.000 0.245 63 L C 1.502 178.393 176.870 0.034 0.000 1.118 63 L CA 1.173 56.026 54.840 0.022 0.000 0.918 63 L CB 0.768 42.836 42.059 0.016 0.000 1.246 63 L HN 0.354 nan 8.230 nan 0.000 0.526 64 G N -0.351 108.471 108.800 0.037 0.000 2.179 64 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 64 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 64 G C 0.694 175.631 174.900 0.062 0.000 0.977 64 G CA 0.375 45.503 45.100 0.045 0.000 0.641 64 G HN 0.780 nan 8.290 nan 0.000 0.533 65 A N -0.274 122.587 122.820 0.068 0.000 2.531 65 A HA 0.626 4.947 4.320 0.000 0.000 0.236 65 A C 0.866 178.511 177.584 0.101 0.000 1.062 65 A CA 0.858 52.947 52.037 0.087 0.000 0.760 65 A CB 0.448 19.511 19.000 0.105 0.000 0.995 65 A HN 1.976 nan 8.150 nan 0.000 0.501 66 V N -0.219 119.722 119.914 0.044 0.000 3.126 66 V HA 0.721 4.842 4.120 0.000 0.000 0.314 66 V C -0.259 175.721 176.094 -0.190 0.000 1.138 66 V CA -1.124 61.162 62.300 -0.024 0.000 1.034 66 V CB 1.880 33.685 31.823 -0.030 0.000 1.075 66 V HN 0.845 nan 8.190 nan 0.000 0.442 67 K N 2.014 122.218 120.400 -0.325 0.000 2.404 67 K HA 0.584 4.904 4.320 0.000 0.000 0.257 67 K C -0.768 175.648 176.600 -0.307 0.000 1.026 67 K CA -0.599 55.349 56.287 -0.565 0.000 0.951 67 K CB 0.773 32.792 32.500 -0.801 0.000 1.203 67 K HN 0.760 nan 8.250 nan 0.000 0.446 68 L N 2.746 123.815 121.223 -0.257 0.000 2.472 68 L HA 0.285 4.625 4.340 0.000 0.000 0.260 68 L C 1.037 177.829 176.870 -0.130 0.000 1.209 68 L CA -0.333 54.415 54.840 -0.154 0.000 0.817 68 L CB 0.373 42.351 42.059 -0.135 0.000 1.106 68 L HN 0.481 nan 8.230 nan 0.000 0.479 69 R N -0.250 120.202 120.500 -0.079 0.000 2.532 69 R HA 0.403 4.743 4.340 0.000 0.000 0.272 69 R C -0.097 176.175 176.300 -0.047 0.000 1.032 69 R CA -0.456 55.607 56.100 -0.062 0.000 1.089 69 R CB 1.493 31.768 30.300 -0.041 0.000 1.098 69 R HN 0.807 nan 8.270 nan 0.000 0.526 70 G N -0.175 108.602 108.800 -0.039 0.000 2.476 70 G HA2 0.301 4.262 3.960 0.000 0.000 0.269 70 G HA3 0.301 4.262 3.960 0.000 0.000 0.269 70 G C 0.807 175.697 174.900 -0.017 0.000 1.195 70 G CA -0.046 45.038 45.100 -0.027 0.000 0.843 70 G HN 0.716 nan 8.290 nan 0.000 0.545 71 A N 1.186 123.999 122.820 -0.011 0.000 2.032 71 A HA -0.125 4.195 4.320 0.000 0.000 0.221 71 A C 1.905 179.485 177.584 -0.006 0.000 1.165 71 A CA 2.183 54.216 52.037 -0.007 0.000 0.645 71 A CB -0.236 18.762 19.000 -0.003 0.000 0.807 71 A HN 0.684 nan 8.150 nan 0.000 0.453 72 D N -2.777 117.620 120.400 -0.006 0.000 2.340 72 D HA 0.287 4.927 4.640 0.000 0.000 0.220 72 D C 1.192 177.488 176.300 -0.007 0.000 1.039 72 D CA 1.134 55.131 54.000 -0.005 0.000 0.866 72 D CB -0.313 40.486 40.800 -0.003 0.000 0.913 72 D HN 0.752 nan 8.370 nan 0.000 0.523 73 G N -0.868 107.926 108.800 -0.010 0.000 2.254 73 G HA2 -0.174 3.786 3.960 0.000 0.000 0.225 73 G HA3 -0.174 3.786 3.960 0.000 0.000 0.225 73 G C 0.772 175.663 174.900 -0.015 0.000 1.003 73 G CA 0.124 45.217 45.100 -0.012 0.000 0.622 73 G HN 0.782 nan 8.290 nan 0.000 0.507 74 G N -0.228 108.564 108.800 -0.014 0.000 2.485 74 G HA2 0.476 4.437 3.960 0.000 0.000 0.260 74 G HA3 0.476 4.437 3.960 0.000 0.000 0.260 74 G C 0.340 175.224 174.900 -0.026 0.000 1.459 74 G CA 0.721 45.811 45.100 -0.016 0.000 1.060 74 G HN 0.623 nan 8.290 nan 0.000 0.546 75 T N -0.054 114.484 114.554 -0.026 0.000 2.930 75 T HA 0.445 4.795 4.350 0.000 0.000 0.306 75 T C 0.950 175.620 174.700 -0.050 0.000 1.045 75 T CA 0.466 62.542 62.100 -0.039 0.000 1.134 75 T CB 1.028 69.880 68.868 -0.026 0.000 0.961 75 T HN 0.707 nan 8.240 nan 0.000 0.545 76 G N 1.681 110.430 108.800 -0.085 0.000 2.849 76 G HA2 0.742 4.703 3.960 0.000 0.000 0.174 76 G HA3 0.742 4.703 3.960 0.000 0.000 0.174 76 G C -0.258 174.573 174.900 -0.114 0.000 1.370 76 G CA -0.796 44.247 45.100 -0.095 0.000 1.040 76 G HN 0.878 nan 8.290 nan 0.000 0.582 77 I N -3.499 116.987 120.570 -0.141 0.000 2.957 77 I HA 0.653 4.823 4.170 0.000 0.000 0.310 77 I C -1.471 174.519 176.117 -0.212 0.000 1.063 77 I CA -1.394 59.840 61.300 -0.110 0.000 1.033 77 I CB 2.231 40.202 38.000 -0.047 0.000 1.230 77 I HN 0.322 nan 8.210 nan 0.000 0.447 78 Y N 2.643 122.896 120.300 -0.080 0.000 2.308 78 Y HA 0.599 5.149 4.550 0.000 0.000 0.329 78 Y C 0.295 176.114 175.900 -0.136 0.000 1.111 78 Y CA -0.303 57.740 58.100 -0.096 0.000 1.179 78 Y CB 1.785 40.208 38.460 -0.061 0.000 1.201 78 Y HN 0.485 nan 8.280 nan 0.000 0.483 79 V N 1.301 121.167 119.914 -0.080 0.000 2.962 79 V HA 0.864 4.984 4.120 0.000 0.000 0.313 79 V C -0.855 175.181 176.094 -0.096 0.000 1.099 79 V CA -1.268 60.911 62.300 -0.201 0.000 0.971 79 V CB 1.442 32.855 31.823 -0.682 0.000 1.028 79 V HN 0.547 nan 8.190 nan 0.000 0.430 80 V N -0.518 119.397 119.914 0.001 0.000 2.459 80 V HA 0.650 4.771 4.120 0.000 0.000 0.295 80 V C -2.334 173.882 176.094 0.202 0.000 1.029 80 V CA -2.346 60.005 62.300 0.084 0.000 0.874 80 V CB 1.117 32.983 31.823 0.072 0.000 0.985 80 V HN 0.779 nan 8.190 nan 0.000 0.438 81 P HA 0.055 nan 4.420 nan 0.000 0.272 81 P C 0.212 177.596 177.300 0.140 0.000 1.542 81 P CA 0.368 63.600 63.100 0.220 0.000 0.846 81 P CB -0.458 31.313 31.700 0.117 0.000 1.782 82 E N 1.086 121.394 120.200 0.181 0.000 2.604 82 E HA -0.166 4.184 4.350 0.000 0.000 0.267 82 E C 0.719 177.374 176.600 0.092 0.000 0.970 82 E CA 0.884 57.359 56.400 0.125 0.000 0.956 82 E CB 0.181 29.968 29.700 0.144 0.000 0.939 82 E HN 0.024 nan 8.360 nan 0.000 0.465 83 D N 2.142 122.578 120.400 0.060 0.000 2.363 83 D HA 0.259 4.899 4.640 0.000 0.000 0.214 83 D C 0.291 176.618 176.300 0.045 0.000 1.093 83 D CA 0.851 54.876 54.000 0.041 0.000 0.837 83 D CB 0.080 40.895 40.800 0.024 0.000 0.948 83 D HN 0.513 nan 8.370 nan 0.000 0.507 84 G N -1.065 107.769 108.800 0.056 0.000 2.520 84 G HA2 0.057 4.017 3.960 0.000 0.000 0.067 84 G HA3 0.057 4.017 3.960 0.000 0.000 0.067 84 G C -0.575 174.352 174.900 0.045 0.000 0.977 84 G CA -0.103 45.025 45.100 0.046 0.000 1.152 84 G HN 0.114 nan 8.290 nan 0.000 0.479 85 S N 1.675 117.396 115.700 0.034 0.000 2.686 85 S HA 0.625 5.096 4.470 0.000 0.000 0.270 85 S C -2.495 172.123 174.600 0.031 0.000 1.194 85 S CA -0.576 57.642 58.200 0.031 0.000 0.990 85 S CB 0.973 64.187 63.200 0.023 0.000 1.029 85 S HN 0.461 nan 8.310 nan 0.000 0.560 86 P HA 0.102 nan 4.420 nan 0.000 0.262 86 P C -0.811 176.506 177.300 0.027 0.000 1.199 86 P CA 0.027 63.142 63.100 0.024 0.000 0.763 86 P CB 0.041 31.754 31.700 0.022 0.000 0.790 87 V N 2.159 122.087 119.914 0.024 0.000 2.320 87 V HA 0.629 4.749 4.120 0.000 0.000 0.257 87 V C -0.208 175.898 176.094 0.019 0.000 0.996 87 V CA -0.513 61.802 62.300 0.024 0.000 0.928 87 V CB -0.003 31.834 31.823 0.023 0.000 1.169 87 V HN 0.474 nan 8.190 nan 0.000 0.475 88 R N 1.261 121.772 120.500 0.019 0.000 2.644 88 R HA 0.675 5.016 4.340 0.000 0.000 0.257 88 R C -0.455 175.854 176.300 0.015 0.000 1.082 88 R CA 0.173 56.283 56.100 0.016 0.000 0.927 88 R CB 2.096 32.404 30.300 0.013 0.000 1.258 88 R HN 0.861 nan 8.270 nan 0.000 0.459 89 G N 0.517 109.325 108.800 0.014 0.000 2.788 89 G HA2 0.389 4.349 3.960 0.000 0.000 0.293 89 G HA3 0.389 4.349 3.960 0.000 0.000 0.293 89 G C 0.304 175.210 174.900 0.010 0.000 1.392 89 G CA -0.388 44.720 45.100 0.012 0.000 0.810 89 G HN 0.287 nan 8.290 nan 0.000 0.508 90 V N 0.887 120.806 119.914 0.009 0.000 2.255 90 V HA -0.166 3.954 4.120 0.000 0.000 0.247 90 V C 3.071 179.169 176.094 0.007 0.000 1.051 90 V CA 2.853 65.157 62.300 0.007 0.000 1.018 90 V CB -0.761 31.065 31.823 0.006 0.000 0.641 90 V HN 0.883 nan 8.190 nan 0.000 0.445 91 S N 0.124 115.828 115.700 0.008 0.000 2.603 91 S HA 0.192 4.662 4.470 0.000 0.000 0.229 91 S C 1.590 176.194 174.600 0.007 0.000 0.972 91 S CA 0.692 58.896 58.200 0.007 0.000 0.935 91 S CB -0.033 63.172 63.200 0.008 0.000 0.769 91 S HN 1.375 nan 8.310 nan 0.000 0.536 92 G N 0.329 109.135 108.800 0.009 0.000 2.147 92 G HA2 0.096 4.057 3.960 0.000 0.000 0.244 92 G HA3 0.096 4.057 3.960 0.000 0.000 0.244 92 G C 1.007 175.915 174.900 0.013 0.000 1.005 92 G CA 0.322 45.427 45.100 0.010 0.000 0.713 92 G HN 1.832 nan 8.290 nan 0.000 0.515 93 G N -2.547 106.263 108.800 0.016 0.000 2.213 93 G HA2 -0.176 3.785 3.960 0.000 0.000 0.236 93 G HA3 -0.176 3.785 3.960 0.000 0.000 0.236 93 G C 1.305 176.220 174.900 0.025 0.000 0.991 93 G CA 1.374 46.487 45.100 0.022 0.000 0.629 93 G HN 1.435 nan 8.290 nan 0.000 0.517 94 T N 0.934 115.500 114.554 0.019 0.000 2.720 94 T HA -0.056 4.294 4.350 0.000 0.000 0.268 94 T C 1.900 176.614 174.700 0.023 0.000 1.037 94 T CA 1.773 63.885 62.100 0.019 0.000 1.144 94 T CB -0.250 68.623 68.868 0.008 0.000 0.864 94 T HN 0.436 nan 8.240 nan 0.000 0.444 95 D N 0.557 120.969 120.400 0.020 0.000 2.103 95 D HA -0.033 4.607 4.640 0.000 0.000 0.199 95 D C 2.388 178.704 176.300 0.027 0.000 0.978 95 D CA 0.839 54.852 54.000 0.021 0.000 0.829 95 D CB -0.246 40.564 40.800 0.016 0.000 0.981 95 D HN 0.113 nan 8.370 nan 0.000 0.464 96 R N 1.056 121.573 120.500 0.028 0.000 2.096 96 R HA -0.053 4.287 4.340 0.000 0.000 0.235 96 R C 2.153 178.476 176.300 0.039 0.000 1.127 96 R CA 1.045 57.164 56.100 0.032 0.000 0.968 96 R CB -0.735 29.584 30.300 0.032 0.000 0.861 96 R HN 0.193 nan 8.270 nan 0.000 0.440 97 M N -0.675 118.953 119.600 0.045 0.000 2.086 97 M HA -0.106 4.374 4.480 0.000 0.000 0.261 97 M C 1.960 178.301 176.300 0.068 0.000 1.067 97 M CA 2.177 57.514 55.300 0.062 0.000 1.116 97 M CB -0.250 32.397 32.600 0.079 0.000 1.348 97 M HN 0.242 nan 8.290 nan 0.000 0.407 98 A N 0.778 123.633 122.820 0.058 0.000 1.908 98 A HA -0.205 4.116 4.320 0.000 0.000 0.218 98 A C 2.148 179.758 177.584 0.045 0.000 1.181 98 A CA 1.846 53.916 52.037 0.054 0.000 0.627 98 A CB -0.758 18.264 19.000 0.036 0.000 0.818 98 A HN 0.601 nan 8.150 nan 0.000 0.445 99 R N -0.819 119.702 120.500 0.036 0.000 2.081 99 R HA -0.017 4.324 4.340 0.000 0.000 0.235 99 R C 2.070 178.388 176.300 0.029 0.000 1.131 99 R CA 1.419 57.536 56.100 0.029 0.000 0.960 99 R CB -0.473 29.842 30.300 0.024 0.000 0.856 99 R HN 0.526 nan 8.270 nan 0.000 0.436 100 L N 0.417 121.661 121.223 0.034 0.000 2.141 100 L HA -0.178 4.162 4.340 0.000 0.000 0.209 100 L C 2.218 179.107 176.870 0.031 0.000 1.094 100 L CA 0.449 55.309 54.840 0.032 0.000 0.763 100 L CB -0.275 41.808 42.059 0.040 0.000 0.908 100 L HN 0.167 nan 8.230 nan 0.000 0.437 101 L N 0.174 121.424 121.223 0.045 0.000 2.017 101 L HA -0.099 4.241 4.340 0.000 0.000 0.208 101 L C 2.565 179.458 176.870 0.039 0.000 1.073 101 L CA 2.116 56.987 54.840 0.052 0.000 0.745 101 L CB -1.573 40.547 42.059 0.102 0.000 0.894 101 L HN 0.181 nan 8.230 nan 0.000 0.432 102 G N -1.625 107.197 108.800 0.037 0.000 2.448 102 G HA2 -0.291 3.669 3.960 0.000 0.000 0.219 102 G HA3 -0.291 3.669 3.960 0.000 0.000 0.219 102 G C 1.572 176.482 174.900 0.017 0.000 1.127 102 G CA 0.938 46.054 45.100 0.027 0.000 0.766 102 G HN 0.421 nan 8.290 nan 0.000 0.552 103 E N -0.159 120.050 120.200 0.014 0.000 2.190 103 E HA 0.147 4.497 4.350 0.000 0.000 0.191 103 E C 2.181 178.781 176.600 0.000 0.000 0.978 103 E CA 0.467 56.870 56.400 0.004 0.000 0.839 103 E CB -0.155 29.545 29.700 0.001 0.000 0.787 103 E HN 0.401 nan 8.360 nan 0.000 0.473 104 L N -0.211 121.014 121.223 0.004 0.000 2.781 104 L HA 0.309 4.649 4.340 0.000 0.000 0.245 104 L C 0.127 176.993 176.870 -0.006 0.000 1.118 104 L CA -0.476 54.364 54.840 0.001 0.000 0.918 104 L CB 0.493 42.558 42.059 0.010 0.000 1.246 104 L HN 0.066 nan 8.230 nan 0.000 0.526 105 L N 0.635 121.855 121.223 -0.005 0.000 2.385 105 L HA 0.115 4.455 4.340 0.000 0.000 0.281 105 L C 0.868 177.735 176.870 -0.005 0.000 1.106 105 L CA 0.585 55.417 54.840 -0.013 0.000 0.856 105 L CB 1.158 43.217 42.059 -0.001 0.000 1.186 105 L HN -0.168 nan 8.230 nan 0.000 0.453 106 V N 3.106 123.013 119.914 -0.011 0.000 2.599 106 V HA 0.145 4.265 4.120 0.000 0.000 0.245 106 V C 0.901 176.994 176.094 -0.002 0.000 1.046 106 V CA 1.248 63.545 62.300 -0.006 0.000 1.065 106 V CB -0.311 31.507 31.823 -0.009 0.000 0.703 106 V HN 0.962 nan 8.190 nan 0.000 0.464 107 S N -1.132 114.564 115.700 -0.007 0.000 2.643 107 S HA 0.550 5.020 4.470 0.000 0.000 0.266 107 S C -0.672 173.927 174.600 -0.003 0.000 1.130 107 S CA -0.035 58.166 58.200 0.001 0.000 0.817 107 S CB 2.038 65.238 63.200 0.001 0.000 1.107 107 S HN 0.443 nan 8.310 nan 0.000 0.471 108 T N -1.184 113.377 114.554 0.012 0.000 2.903 108 T HA 0.851 5.201 4.350 0.000 0.000 0.299 108 T C -1.517 173.196 174.700 0.022 0.000 1.093 108 T CA -0.408 61.704 62.100 0.019 0.000 1.002 108 T CB 2.077 70.982 68.868 0.061 0.000 1.127 108 T HN 0.793 nan 8.240 nan 0.000 0.488 109 D N -0.513 119.900 120.400 0.021 0.000 2.768 109 D HA 0.473 5.113 4.640 0.000 0.000 0.327 109 D C -1.831 174.485 176.300 0.026 0.000 1.302 109 D CA -0.078 53.935 54.000 0.021 0.000 0.897 109 D CB 2.597 43.403 40.800 0.010 0.000 1.420 109 D HN 0.930 nan 8.370 nan 0.000 0.494 110 D N -1.201 119.213 120.400 0.023 0.000 2.671 110 D HA 0.453 5.094 4.640 0.000 0.000 0.273 110 D C -1.509 174.801 176.300 0.017 0.000 1.264 110 D CA -0.391 53.623 54.000 0.025 0.000 0.788 110 D CB 1.578 42.399 40.800 0.034 0.000 1.324 110 D HN 0.178 nan 8.370 nan 0.000 0.424 111 S N -0.408 115.302 115.700 0.017 0.000 2.605 111 S HA 0.557 5.027 4.470 0.000 0.000 0.279 111 S C 0.414 175.022 174.600 0.013 0.000 1.166 111 S CA 0.830 59.037 58.200 0.012 0.000 0.975 111 S CB 0.684 63.889 63.200 0.008 0.000 1.111 111 S HN 1.424 nan 8.310 nan 0.000 0.465 112 G N 4.998 113.805 108.800 0.011 0.000 2.622 112 G HA2 -0.351 3.609 3.960 0.000 0.000 0.307 112 G HA3 -0.351 3.609 3.960 0.000 0.000 0.307 112 G C 0.343 175.252 174.900 0.014 0.000 1.226 112 G CA 0.707 45.814 45.100 0.011 0.000 0.997 112 G HN 1.476 nan 8.290 nan 0.000 0.551 113 N N 1.237 119.946 118.700 0.014 0.000 2.327 113 N HA 0.287 5.028 4.740 0.000 0.000 0.231 113 N C 0.159 175.684 175.510 0.024 0.000 1.130 113 N CA 0.200 53.261 53.050 0.018 0.000 0.845 113 N CB -0.093 38.403 38.487 0.015 0.000 1.073 113 N HN 0.623 nan 8.380 nan 0.000 0.496 114 L N 0.308 121.546 121.223 0.025 0.000 2.362 114 L HA 0.720 5.060 4.340 0.000 0.000 0.275 114 L C -0.347 176.545 176.870 0.036 0.000 0.998 114 L CA -1.177 53.679 54.840 0.027 0.000 0.820 114 L CB 1.999 44.067 42.059 0.015 0.000 1.270 114 L HN 0.002 nan 8.230 nan 0.000 0.415 115 A N 3.283 126.134 122.820 0.051 0.000 2.292 115 A HA 0.763 5.083 4.320 0.000 0.000 0.319 115 A C -0.588 177.002 177.584 0.009 0.000 1.206 115 A CA -0.478 51.598 52.037 0.064 0.000 0.835 115 A CB 1.197 20.291 19.000 0.157 0.000 1.164 115 A HN 0.411 nan 8.150 nan 0.000 0.505 116 V N 4.040 123.952 119.914 -0.003 0.000 2.384 116 V HA 0.432 4.552 4.120 0.000 0.000 0.287 116 V C -0.281 175.780 176.094 -0.054 0.000 1.020 116 V CA -0.233 62.048 62.300 -0.031 0.000 0.850 116 V CB 0.851 32.665 31.823 -0.015 0.000 0.987 116 V HN 0.747 nan 8.190 nan 0.000 0.436 117 L N 5.352 126.516 121.223 -0.099 0.000 2.346 117 L HA 0.746 5.087 4.340 0.000 0.000 0.274 117 L C -0.191 176.629 176.870 -0.083 0.000 1.007 117 L CA -0.886 53.882 54.840 -0.121 0.000 0.818 117 L CB 1.991 43.904 42.059 -0.243 0.000 1.284 117 L HN 0.456 nan 8.230 nan 0.000 0.424 118 R N 1.209 121.673 120.500 -0.059 0.000 2.664 118 R HA 0.743 5.083 4.340 0.000 0.000 0.286 118 R C -0.252 176.027 176.300 -0.036 0.000 0.967 118 R CA -0.535 55.541 56.100 -0.039 0.000 0.933 118 R CB 2.074 32.360 30.300 -0.023 0.000 1.146 118 R HN 0.850 nan 8.270 nan 0.000 0.468 119 T N -1.221 113.319 114.554 -0.024 0.000 2.778 119 T HA 0.651 5.001 4.350 0.000 0.000 0.293 119 T C -2.733 171.965 174.700 -0.004 0.000 1.144 119 T CA -2.111 59.981 62.100 -0.014 0.000 1.010 119 T CB 2.200 71.064 68.868 -0.006 0.000 1.325 119 T HN 0.126 nan 8.240 nan 0.000 0.515 120 P HA 0.400 nan 4.420 nan 0.000 0.274 120 P C -2.651 174.655 177.300 0.011 0.000 1.256 120 P CA -1.323 61.778 63.100 0.001 0.000 0.795 120 P CB -0.517 31.180 31.700 -0.004 0.000 1.038 121 P HA 0.071 nan 4.420 nan 0.000 0.268 121 P C 0.872 178.192 177.300 0.033 0.000 1.204 121 P CA 1.234 64.344 63.100 0.015 0.000 0.768 121 P CB 0.051 31.755 31.700 0.007 0.000 0.842 122 G N 2.628 111.458 108.800 0.049 0.000 2.234 122 G HA2 -0.342 3.618 3.960 0.000 0.000 0.260 122 G HA3 -0.342 3.618 3.960 0.000 0.000 0.260 122 G C 1.024 176.029 174.900 0.175 0.000 0.987 122 G CA 0.399 45.553 45.100 0.090 0.000 0.625 122 G HN 0.679 nan 8.290 nan 0.000 0.532 123 A N 0.125 123.028 122.820 0.138 0.000 2.147 123 A HA 0.722 5.042 4.320 0.000 0.000 0.211 123 A C 2.631 180.317 177.584 0.170 0.000 1.160 123 A CA 1.703 53.857 52.037 0.195 0.000 0.781 123 A CB -0.499 18.553 19.000 0.088 0.000 0.842 123 A HN 1.709 nan 8.150 nan 0.000 0.475 124 A N -0.228 122.642 122.820 0.083 0.000 1.892 124 A HA -0.287 4.034 4.320 0.000 0.000 0.218 124 A C 2.129 179.707 177.584 -0.011 0.000 1.188 124 A CA 1.905 53.955 52.037 0.022 0.000 0.631 124 A CB -1.039 17.961 19.000 0.001 0.000 0.822 124 A HN 0.741 nan 8.150 nan 0.000 0.447 125 H N -1.651 117.347 119.070 -0.120 0.000 2.353 125 H HA -0.196 4.360 4.556 0.000 0.000 0.300 125 H C 1.923 177.088 175.328 -0.272 0.000 1.090 125 H CA 2.295 58.197 56.048 -0.243 0.000 1.327 125 H CB -0.274 29.255 29.762 -0.389 0.000 1.383 125 H HN 0.578 nan 8.280 nan 0.000 0.508 126 Y N 0.244 120.558 120.300 0.024 0.000 2.145 126 Y HA -0.179 4.371 4.550 0.001 0.000 0.286 126 Y C 2.834 178.682 175.900 -0.086 0.000 1.145 126 Y CA 1.114 59.206 58.100 -0.013 0.000 1.148 126 Y CB -0.694 37.798 38.460 0.054 0.000 0.981 126 Y HN 0.174 nan 8.280 nan 0.000 0.507 127 L N 0.270 121.534 121.223 0.069 0.000 2.046 127 L HA -0.135 4.205 4.340 0.000 0.000 0.208 127 L C 2.347 179.171 176.870 -0.077 0.000 1.077 127 L CA 1.976 56.815 54.840 -0.001 0.000 0.747 127 L CB -1.184 40.861 42.059 -0.023 0.000 0.896 127 L HN 0.151 nan 8.230 nan 0.000 0.432 128 A N -1.572 121.162 122.820 -0.143 0.000 1.902 128 A HA -0.197 4.124 4.320 0.000 0.000 0.217 128 A C 2.415 179.886 177.584 -0.187 0.000 1.181 128 A CA 2.008 53.941 52.037 -0.174 0.000 0.623 128 A CB -0.968 17.912 19.000 -0.199 0.000 0.818 128 A HN 0.526 nan 8.150 nan 0.000 0.443 129 S N -0.327 115.198 115.700 -0.292 0.000 2.356 129 S HA -0.050 4.420 4.470 0.000 0.000 0.223 129 S C 2.349 176.900 174.600 -0.082 0.000 1.032 129 S CA 1.218 59.283 58.200 -0.225 0.000 1.005 129 S CB -0.500 62.541 63.200 -0.265 0.000 0.867 129 S HN 0.813 nan 8.310 nan 0.000 0.449 130 A N 1.459 124.253 122.820 -0.043 0.000 1.908 130 A HA -0.102 4.219 4.320 0.000 0.000 0.218 130 A C 2.058 179.653 177.584 0.018 0.000 1.181 130 A CA 1.394 53.435 52.037 0.008 0.000 0.627 130 A CB -0.770 18.248 19.000 0.030 0.000 0.818 130 A HN 0.512 nan 8.150 nan 0.000 0.445 131 I N -0.327 120.251 120.570 0.012 0.000 2.252 131 I HA -0.218 3.953 4.170 0.000 0.000 0.245 131 I C 1.841 177.984 176.117 0.043 0.000 1.102 131 I CA 1.405 62.741 61.300 0.060 0.000 1.385 131 I CB -0.502 37.532 38.000 0.057 0.000 1.064 131 I HN 0.271 nan 8.210 nan 0.000 0.414 132 D N 0.599 121.000 120.400 0.002 0.000 2.117 132 D HA -0.175 4.465 4.640 0.000 0.000 0.197 132 D C 2.245 178.549 176.300 0.008 0.000 0.987 132 D CA 0.856 54.856 54.000 0.000 0.000 0.829 132 D CB -0.330 40.454 40.800 -0.027 0.000 0.961 132 D HN 0.110 nan 8.370 nan 0.000 0.460 133 R N 1.298 121.801 120.500 0.005 0.000 2.105 133 R HA -0.043 4.297 4.340 0.000 0.000 0.239 133 R C 1.820 178.131 176.300 0.019 0.000 1.135 133 R CA 1.279 57.387 56.100 0.012 0.000 0.967 133 R CB -0.604 29.705 30.300 0.015 0.000 0.861 133 R HN 0.103 nan 8.270 nan 0.000 0.442 134 A N 0.302 123.138 122.820 0.027 0.000 2.172 134 A HA 0.192 4.512 4.320 0.000 0.000 0.216 134 A C 1.050 178.647 177.584 0.022 0.000 1.154 134 A CA 1.075 53.128 52.037 0.027 0.000 0.701 134 A CB -0.353 18.671 19.000 0.040 0.000 0.789 134 A HN 0.490 nan 8.150 nan 0.000 0.465 135 A N -0.951 121.882 122.820 0.022 0.000 2.312 135 A HA -0.142 4.178 4.320 0.000 0.000 0.286 135 A C 0.196 177.788 177.584 0.013 0.000 1.425 135 A CA 0.783 52.830 52.037 0.017 0.000 0.748 135 A CB -2.356 16.651 19.000 0.011 0.000 1.126 135 A HN 0.578 nan 8.150 nan 0.000 0.368 136 L N 0.959 122.194 121.223 0.019 0.000 2.453 136 L HA 0.143 4.484 4.340 0.000 0.000 0.272 136 L C -0.217 176.651 176.870 -0.002 0.000 1.182 136 L CA -1.102 53.738 54.840 0.000 0.000 0.858 136 L CB 0.317 42.371 42.059 -0.008 0.000 1.120 136 L HN 0.373 nan 8.230 nan 0.000 0.474 137 P HA -0.142 nan 4.420 nan 0.000 0.223 137 P C 0.439 177.733 177.300 -0.010 0.000 1.151 137 P CA 1.033 64.127 63.100 -0.010 0.000 0.787 137 P CB 0.315 32.007 31.700 -0.014 0.000 0.788 138 Q N -0.793 118.996 119.800 -0.018 0.000 2.280 138 Q HA 0.185 4.525 4.340 0.000 0.000 0.201 138 Q C 0.258 176.262 176.000 0.007 0.000 0.890 138 Q CA 0.096 55.891 55.803 -0.013 0.000 0.947 138 Q CB 0.119 28.837 28.738 -0.033 0.000 1.081 138 Q HN 0.043 nan 8.270 nan 0.000 0.502 139 V N 0.851 120.777 119.914 0.020 0.000 2.370 139 V HA 0.139 4.259 4.120 0.000 0.000 0.283 139 V C 0.903 177.017 176.094 0.033 0.000 1.023 139 V CA -0.369 61.960 62.300 0.048 0.000 0.857 139 V CB 1.708 33.582 31.823 0.085 0.000 0.985 139 V HN 0.024 nan 8.190 nan 0.000 0.443 140 V N 3.914 123.847 119.914 0.030 0.000 2.649 140 V HA 0.367 4.488 4.120 0.000 0.000 0.248 140 V C 1.101 177.206 176.094 0.018 0.000 1.054 140 V CA 1.652 63.964 62.300 0.020 0.000 1.073 140 V CB -0.272 31.561 31.823 0.016 0.000 0.699 140 V HN 1.043 nan 8.190 nan 0.000 0.463 141 G N -0.746 108.068 108.800 0.023 0.000 2.328 141 G HA2 0.491 4.451 3.960 0.000 0.000 0.295 141 G HA3 0.491 4.451 3.960 0.000 0.000 0.295 141 G C -0.857 174.049 174.900 0.010 0.000 1.413 141 G CA 0.131 45.239 45.100 0.014 0.000 0.817 141 G HN 0.295 nan 8.290 nan 0.000 0.546 142 T N -2.464 112.086 114.554 -0.007 0.000 2.896 142 T HA 0.765 5.115 4.350 0.000 0.000 0.297 142 T C -1.337 173.343 174.700 -0.032 0.000 1.108 142 T CA -0.723 61.362 62.100 -0.024 0.000 1.004 142 T CB 2.176 71.016 68.868 -0.047 0.000 1.159 142 T HN 1.467 nan 8.240 nan 0.000 0.499 143 I N 1.371 121.919 120.570 -0.036 0.000 2.512 143 I HA 0.736 4.906 4.170 0.000 0.000 0.287 143 I C -0.714 175.380 176.117 -0.038 0.000 1.069 143 I CA -0.583 60.700 61.300 -0.029 0.000 1.056 143 I CB 1.534 39.523 38.000 -0.017 0.000 1.229 143 I HN 1.162 nan 8.210 nan 0.000 0.429 144 A N 4.911 127.710 122.820 -0.034 0.000 2.324 144 A HA 0.884 5.204 4.320 0.000 0.000 0.330 144 A C 0.142 177.721 177.584 -0.009 0.000 1.165 144 A CA 0.129 52.146 52.037 -0.033 0.000 0.813 144 A CB 1.034 20.005 19.000 -0.048 0.000 1.197 144 A HN 0.870 nan 8.150 nan 0.000 0.484 145 G N 0.067 108.859 108.800 -0.012 0.000 3.365 145 G HA2 0.354 4.314 3.960 0.000 0.000 0.185 145 G HA3 0.354 4.314 3.960 0.000 0.000 0.185 145 G C 0.449 175.349 174.900 -0.000 0.000 1.565 145 G CA 0.907 46.003 45.100 -0.007 0.000 0.984 145 G HN 0.658 nan 8.290 nan 0.000 0.604 146 D N -1.113 119.287 120.400 -0.001 0.000 2.369 146 D HA 0.016 4.657 4.640 0.000 0.000 0.231 146 D C 1.219 177.525 176.300 0.011 0.000 0.967 146 D CA 1.370 55.374 54.000 0.007 0.000 0.905 146 D CB 0.266 41.068 40.800 0.003 0.000 1.044 146 D HN 0.273 nan 8.370 nan 0.000 0.487 147 D N -1.289 119.111 120.400 0.001 0.000 2.540 147 D HA 0.162 4.802 4.640 0.000 0.000 0.229 147 D C -0.546 175.745 176.300 -0.015 0.000 1.250 147 D CA -0.131 53.868 54.000 -0.002 0.000 0.817 147 D CB 0.247 41.045 40.800 -0.002 0.000 1.060 147 D HN -0.047 nan 8.370 nan 0.000 0.508 148 T N 0.392 114.933 114.554 -0.020 0.000 2.909 148 T HA 0.627 4.977 4.350 0.000 0.000 0.299 148 T C -0.606 174.067 174.700 -0.045 0.000 1.073 148 T CA -0.537 61.543 62.100 -0.034 0.000 0.999 148 T CB 1.971 70.824 68.868 -0.026 0.000 1.098 148 T HN 0.008 nan 8.240 nan 0.000 0.477 149 I N 2.385 122.914 120.570 -0.068 0.000 2.533 149 I HA 0.430 4.600 4.170 0.000 0.000 0.290 149 I C -0.901 175.168 176.117 -0.081 0.000 1.056 149 I CA -0.849 60.400 61.300 -0.084 0.000 1.057 149 I CB 1.992 39.912 38.000 -0.134 0.000 1.240 149 I HN 0.293 nan 8.210 nan 0.000 0.423 150 L N 6.483 127.671 121.223 -0.058 0.000 2.282 150 L HA 0.556 4.896 4.340 0.000 0.000 0.288 150 L C -0.710 176.137 176.870 -0.038 0.000 1.033 150 L CA -0.828 53.988 54.840 -0.040 0.000 0.807 150 L CB 1.721 43.766 42.059 -0.022 0.000 1.209 150 L HN 0.291 nan 8.230 nan 0.000 0.423 151 V N 4.524 124.423 119.914 -0.025 0.000 2.417 151 V HA 0.339 4.459 4.120 0.000 0.000 0.291 151 V C 0.061 176.181 176.094 0.043 0.000 1.024 151 V CA -0.709 61.598 62.300 0.011 0.000 0.861 151 V CB 2.108 33.956 31.823 0.041 0.000 0.985 151 V HN 0.389 nan 8.190 nan 0.000 0.436 152 V N 4.234 124.172 119.914 0.040 0.000 2.383 152 V HA 0.642 4.762 4.120 0.000 0.000 0.275 152 V C 0.692 176.814 176.094 0.046 0.000 1.036 152 V CA -0.475 61.846 62.300 0.036 0.000 0.889 152 V CB 1.292 33.128 31.823 0.021 0.000 0.985 152 V HN 0.990 nan 8.190 nan 0.000 0.459 153 A N 5.376 128.222 122.820 0.044 0.000 2.354 153 A HA 0.557 4.878 4.320 0.000 0.000 0.269 153 A C 0.364 177.961 177.584 0.022 0.000 1.109 153 A CA -0.436 51.623 52.037 0.037 0.000 0.800 153 A CB 0.273 19.293 19.000 0.034 0.000 1.045 153 A HN 0.867 nan 8.150 nan 0.000 0.489 154 R N 1.999 122.508 120.500 0.016 0.000 2.308 154 R HA 0.177 4.517 4.340 0.000 0.000 0.305 154 R C -0.391 175.913 176.300 0.006 0.000 1.053 154 R CA -0.511 55.595 56.100 0.009 0.000 0.957 154 R CB 0.471 30.775 30.300 0.006 0.000 1.022 154 R HN 0.780 nan 8.270 nan 0.000 0.461 155 E N 5.348 125.551 120.200 0.005 0.000 2.481 155 E HA -0.043 4.307 4.350 0.000 0.000 0.263 155 E C -1.654 174.947 176.600 0.000 0.000 0.992 155 E CA -0.956 55.446 56.400 0.003 0.000 0.938 155 E CB 0.521 30.223 29.700 0.003 0.000 0.933 155 E HN 0.571 nan 8.360 nan 0.000 0.453 156 P HA 0.046 nan 4.420 nan 0.000 0.261 156 P C -0.362 176.937 177.300 -0.001 0.000 1.352 156 P CA -0.085 63.015 63.100 -0.000 0.000 0.891 156 P CB 0.241 31.940 31.700 -0.002 0.000 1.383 157 T N 1.404 115.957 114.554 -0.001 0.000 2.916 157 T HA 0.242 4.592 4.350 0.000 0.000 0.303 157 T C 0.819 175.522 174.700 0.005 0.000 1.025 157 T CA 0.304 62.403 62.100 -0.002 0.000 1.142 157 T CB 0.454 69.319 68.868 -0.006 0.000 0.947 157 T HN 0.240 nan 8.240 nan 0.000 0.544 158 T N -0.100 114.457 114.554 0.006 0.000 2.934 158 T HA 0.521 4.871 4.350 0.000 0.000 0.283 158 T C 1.742 176.455 174.700 0.022 0.000 1.005 158 T CA -0.486 61.622 62.100 0.012 0.000 1.041 158 T CB 1.483 70.356 68.868 0.010 0.000 1.042 158 T HN 0.517 nan 8.240 nan 0.000 0.505 159 G N 0.459 109.277 108.800 0.029 0.000 2.450 159 G HA2 -0.057 3.904 3.960 0.000 0.000 0.220 159 G HA3 -0.057 3.904 3.960 0.000 0.000 0.220 159 G C 1.673 176.602 174.900 0.049 0.000 1.130 159 G CA 0.758 45.885 45.100 0.045 0.000 0.760 159 G HN 1.095 nan 8.290 nan 0.000 0.557 160 A N 0.413 123.252 122.820 0.032 0.000 1.877 160 A HA -0.109 4.211 4.320 0.000 0.000 0.216 160 A C 2.336 179.936 177.584 0.027 0.000 1.186 160 A CA 1.973 54.028 52.037 0.030 0.000 0.620 160 A CB -0.459 18.552 19.000 0.019 0.000 0.822 160 A HN 0.457 nan 8.150 nan 0.000 0.443 161 Q N -0.523 119.286 119.800 0.015 0.000 2.050 161 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 161 Q C 2.162 178.154 176.000 -0.013 0.000 0.980 161 Q CA 1.447 57.248 55.803 -0.003 0.000 0.840 161 Q CB -0.324 28.406 28.738 -0.012 0.000 0.898 161 Q HN 0.654 nan 8.270 nan 0.000 0.424 162 L N 0.099 121.325 121.223 0.006 0.000 2.042 162 L HA -0.217 4.123 4.340 0.000 0.000 0.210 162 L C 2.486 179.414 176.870 0.097 0.000 1.076 162 L CA 1.055 55.893 54.840 -0.004 0.000 0.749 162 L CB -0.625 41.498 42.059 0.106 0.000 0.893 162 L HN 0.265 nan 8.230 nan 0.000 0.432 163 A N 0.070 122.989 122.820 0.164 0.000 1.933 163 A HA -0.144 4.176 4.320 0.000 0.000 0.218 163 A C 2.350 180.017 177.584 0.137 0.000 1.175 163 A CA 1.725 53.887 52.037 0.209 0.000 0.628 163 A CB -1.112 17.960 19.000 0.119 0.000 0.814 163 A HN 0.472 nan 8.150 nan 0.000 0.444 164 G N -1.045 107.789 108.800 0.058 0.000 2.408 164 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 164 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 164 G C 1.557 176.455 174.900 -0.004 0.000 1.150 164 G CA 1.147 46.263 45.100 0.026 0.000 0.776 164 G HN 0.397 nan 8.290 nan 0.000 0.542 165 M N -0.236 119.321 119.600 -0.072 0.000 2.132 165 M HA 0.061 4.541 4.480 0.000 0.000 0.263 165 M C 2.190 178.387 176.300 -0.171 0.000 1.065 165 M CA 1.300 56.495 55.300 -0.174 0.000 1.122 165 M CB -0.562 31.847 32.600 -0.318 0.000 1.365 165 M HN 0.214 nan 8.290 nan 0.000 0.411 166 F N 0.894 120.843 119.950 -0.001 0.000 2.206 166 F HA -0.126 4.401 4.527 0.000 0.000 0.298 166 F C 2.427 178.227 175.800 0.000 0.000 1.090 166 F CA 1.489 59.489 58.000 -0.001 0.000 1.323 166 F CB -0.914 38.085 39.000 -0.001 0.000 1.028 166 F HN 0.225 nan 8.300 nan 0.000 0.492 167 E N 0.641 120.947 120.200 0.177 0.000 2.153 167 E HA -0.189 4.162 4.350 0.000 0.000 0.194 167 E C 1.643 178.281 176.600 0.064 0.000 0.988 167 E CA 1.320 57.781 56.400 0.101 0.000 0.811 167 E CB -0.415 29.328 29.700 0.070 0.000 0.746 167 E HN 0.144 nan 8.360 nan 0.000 0.466 168 N N -0.419 118.306 118.700 0.042 0.000 2.515 168 N HA -0.019 4.722 4.740 0.000 0.000 0.185 168 N C 0.792 176.318 175.510 0.026 0.000 1.109 168 N CA 0.502 53.564 53.050 0.021 0.000 0.903 168 N CB 0.192 38.677 38.487 -0.003 0.000 0.969 168 N HN 0.282 nan 8.380 nan 0.000 0.450 169 L N -0.492 120.761 121.223 0.051 0.000 2.766 169 L HA 0.225 4.565 4.340 0.000 0.000 0.242 169 L C 1.201 178.111 176.870 0.066 0.000 1.136 169 L CA -0.226 54.648 54.840 0.057 0.000 0.933 169 L CB 0.379 42.483 42.059 0.076 0.000 1.241 169 L HN -0.023 nan 8.230 nan 0.000 0.522 170 R N 0.000 120.540 120.500 0.066 0.000 2.786 170 R HA 0.000 4.340 4.340 0.000 0.000 0.208 170 R CA 0.000 56.132 56.100 0.053 0.000 0.921 170 R CB 0.000 30.330 30.300 0.049 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535