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 3dxk_1_G DATA FIRST_RESID 9 DATA SEQUENCE ARFRKVDVGE YDENKFVDXX XXXXXXXGPD EGEVDSCLRQ GNMTAALQAA DATA SEQUENCE LKNPPINTKS QAVKDRAGSI VLKVLISFKA NDIEKAVQSL DKNGVDLLMK DATA SEQUENCE YIYKGFESPS DNSSAVLLQW HEKALAAGGV GSIVRVLTAR KTV 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.527 177.584 -0.095 0.000 1.274 9 A CA 0.000 52.051 52.037 0.024 0.000 0.836 9 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 10 R N 0.070 120.567 120.500 -0.005 0.000 2.349 10 R HA 0.767 5.107 4.340 0.000 0.000 0.299 10 R C 0.192 176.556 176.300 0.106 0.000 1.027 10 R CA -0.071 56.000 56.100 -0.048 0.000 0.958 10 R CB 0.423 30.728 30.300 0.009 0.000 1.047 10 R HN 1.126 nan 8.270 nan 0.000 0.468 11 F N -1.391 118.563 119.950 0.007 0.000 3.247 11 F HA 0.133 4.659 4.527 -0.000 0.000 0.420 11 F C 0.437 176.244 175.800 0.012 0.000 1.008 11 F CA -0.538 57.466 58.000 0.007 0.000 0.631 11 F CB -0.259 38.743 39.000 0.003 0.000 1.816 11 F HN 0.260 nan 8.300 nan 0.000 0.449 12 R N 1.369 121.715 120.500 -0.256 0.000 2.297 12 R HA 0.252 4.592 4.340 0.000 0.000 0.197 12 R C 1.296 177.571 176.300 -0.042 0.000 0.943 12 R CA 0.550 56.568 56.100 -0.137 0.000 1.038 12 R CB -0.042 30.062 30.300 -0.326 0.000 0.957 12 R HN 0.353 nan 8.270 nan 0.000 0.484 13 K N 0.269 120.651 120.400 -0.030 0.000 2.296 13 K HA 0.024 4.344 4.320 0.000 0.000 0.200 13 K C 0.635 177.261 176.600 0.043 0.000 1.048 13 K CA 0.466 56.753 56.287 -0.001 0.000 0.966 13 K CB 0.377 32.875 32.500 -0.003 0.000 0.754 13 K HN -0.045 nan 8.250 nan 0.000 0.466 14 V N 2.719 122.679 119.914 0.077 0.000 2.432 14 V HA 0.038 4.158 4.120 0.000 0.000 0.271 14 V C -0.855 175.312 176.094 0.122 0.000 1.046 14 V CA -0.539 61.824 62.300 0.105 0.000 0.945 14 V CB 1.016 32.903 31.823 0.108 0.000 0.992 14 V HN 0.114 nan 8.190 nan 0.000 0.471 15 D N 5.535 126.011 120.400 0.127 0.000 2.545 15 D HA 0.094 4.734 4.640 0.000 0.000 0.227 15 D C 1.147 177.550 176.300 0.171 0.000 1.150 15 D CA 0.183 54.249 54.000 0.110 0.000 1.046 15 D CB 0.652 41.488 40.800 0.059 0.000 1.098 15 D HN 0.368 nan 8.370 nan 0.000 0.502 16 V N 3.322 123.344 119.914 0.181 0.000 2.370 16 V HA -0.275 3.845 4.120 0.000 0.000 0.252 16 V C 2.533 178.758 176.094 0.217 0.000 1.068 16 V CA 2.211 64.648 62.300 0.228 0.000 1.061 16 V CB -0.821 31.086 31.823 0.140 0.000 0.656 16 V HN 0.698 nan 8.190 nan 0.000 0.455 17 G N -0.905 107.961 108.800 0.109 0.000 2.485 17 G HA2 -0.266 3.694 3.960 0.000 0.000 0.221 17 G HA3 -0.266 3.694 3.960 0.000 0.000 0.221 17 G C 1.429 176.322 174.900 -0.012 0.000 1.115 17 G CA 0.620 45.752 45.100 0.054 0.000 0.751 17 G HN 0.468 nan 8.290 nan 0.000 0.567 18 E N -0.211 119.922 120.200 -0.112 0.000 2.401 18 E HA -0.065 4.285 4.350 0.000 0.000 0.199 18 E C 0.372 176.599 176.600 -0.622 0.000 1.023 18 E CA 0.540 56.692 56.400 -0.413 0.000 0.859 18 E CB -0.061 29.261 29.700 -0.631 0.000 0.780 18 E HN 0.722 nan 8.360 nan 0.000 0.523 19 Y N -0.712 119.597 120.300 0.015 0.000 2.715 19 Y HA 0.213 4.763 4.550 -0.000 0.000 0.255 19 Y C 0.219 176.127 175.900 0.012 0.000 1.139 19 Y CA -0.904 57.202 58.100 0.011 0.000 1.151 19 Y CB 0.546 39.012 38.460 0.010 0.000 1.201 19 Y HN -0.218 nan 8.280 nan 0.000 0.556 20 D N 2.057 122.517 120.400 0.099 0.000 2.316 20 D HA -0.017 4.623 4.640 0.000 0.000 0.245 20 D C -0.195 176.137 176.300 0.053 0.000 1.171 20 D CA 0.099 54.144 54.000 0.075 0.000 0.856 20 D CB 1.020 41.854 40.800 0.056 0.000 1.090 20 D HN 0.077 nan 8.370 nan 0.000 0.476 21 E N 4.107 124.338 120.200 0.052 0.000 1.852 21 E HA 0.084 4.434 4.350 0.000 0.000 0.276 21 E C -0.366 176.256 176.600 0.035 0.000 1.163 21 E CA 0.008 56.431 56.400 0.038 0.000 1.117 21 E CB -0.500 29.221 29.700 0.035 0.000 1.124 21 E HN 0.461 nan 8.360 nan 0.000 0.458 22 N N 2.066 120.790 118.700 0.040 0.000 1.855 22 N HA -0.046 4.694 4.740 0.000 0.000 0.227 22 N C 0.290 175.837 175.510 0.062 0.000 1.470 22 N CA -0.134 52.943 53.050 0.045 0.000 0.703 22 N CB 0.294 38.804 38.487 0.038 0.000 1.030 22 N HN 0.218 nan 8.380 nan 0.000 0.600 23 K N -0.260 120.177 120.400 0.061 0.000 2.706 23 K HA 0.192 4.512 4.320 0.000 0.000 0.290 23 K C -0.559 176.137 176.600 0.159 0.000 1.063 23 K CA 0.037 56.376 56.287 0.087 0.000 0.967 23 K CB 0.420 32.950 32.500 0.050 0.000 1.157 23 K HN -0.087 nan 8.250 nan 0.000 0.476 24 F N -0.134 119.807 119.950 -0.016 0.000 2.588 24 F HA 0.527 5.055 4.527 0.000 0.000 0.314 24 F C -1.642 174.147 175.800 -0.018 0.000 1.069 24 F CA -0.718 57.273 58.000 -0.015 0.000 0.931 24 F CB 1.796 40.787 39.000 -0.015 0.000 1.260 24 F HN 0.068 nan 8.300 nan 0.000 0.465 25 V N 4.164 123.455 119.914 -1.039 0.000 2.817 25 V HA 0.266 4.386 4.120 0.000 0.000 0.303 25 V C -0.767 174.734 176.094 -0.989 0.000 1.151 25 V CA -1.111 60.746 62.300 -0.739 0.000 0.929 25 V CB 1.720 33.335 31.823 -0.347 0.000 1.030 25 V HN 0.752 nan 8.190 nan 0.000 0.427 37 P HA 0.316 nan 4.420 nan 0.000 0.297 37 P C -1.123 176.169 177.300 -0.013 0.000 1.303 37 P CA -0.425 62.668 63.100 -0.012 0.000 0.753 37 P CB 0.635 32.311 31.700 -0.040 0.000 1.281 38 D N 0.590 120.982 120.400 -0.015 0.000 2.396 38 D HA -0.002 4.638 4.640 0.000 0.000 0.225 38 D C 0.933 177.222 176.300 -0.019 0.000 1.121 38 D CA -0.085 53.908 54.000 -0.012 0.000 0.853 38 D CB 0.538 41.333 40.800 -0.008 0.000 1.043 38 D HN 0.205 nan 8.370 nan 0.000 0.500 39 E N 2.681 122.870 120.200 -0.019 0.000 2.085 39 E HA -0.146 4.204 4.350 0.000 0.000 0.194 39 E C 1.677 178.266 176.600 -0.018 0.000 0.994 39 E CA 0.965 57.352 56.400 -0.022 0.000 0.801 39 E CB -0.019 29.670 29.700 -0.018 0.000 0.743 39 E HN 0.719 nan 8.360 nan 0.000 0.453 40 G N 0.581 109.373 108.800 -0.013 0.000 2.403 40 G HA2 -0.254 3.706 3.960 0.000 0.000 0.216 40 G HA3 -0.254 3.706 3.960 0.000 0.000 0.216 40 G C 1.507 176.401 174.900 -0.010 0.000 1.154 40 G CA 0.664 45.758 45.100 -0.010 0.000 0.784 40 G HN 0.329 nan 8.290 nan 0.000 0.538 41 E N 0.091 120.285 120.200 -0.010 0.000 2.110 41 E HA -0.105 4.245 4.350 0.000 0.000 0.193 41 E C 2.574 179.168 176.600 -0.009 0.000 0.988 41 E CA 0.995 57.391 56.400 -0.007 0.000 0.804 41 E CB 0.006 29.703 29.700 -0.006 0.000 0.745 41 E HN 0.297 nan 8.360 nan 0.000 0.458 42 V N 1.359 121.265 119.914 -0.014 0.000 2.283 42 V HA -0.213 3.907 4.120 0.000 0.000 0.243 42 V C 1.897 177.983 176.094 -0.013 0.000 1.039 42 V CA 1.982 64.272 62.300 -0.016 0.000 1.016 42 V CB -0.533 31.271 31.823 -0.032 0.000 0.650 42 V HN 0.216 nan 8.190 nan 0.000 0.449 43 D N -0.055 120.336 120.400 -0.015 0.000 2.123 43 D HA -0.169 4.471 4.640 0.000 0.000 0.196 43 D C 2.434 178.727 176.300 -0.011 0.000 0.992 43 D CA 1.772 55.764 54.000 -0.013 0.000 0.833 43 D CB -0.313 40.479 40.800 -0.012 0.000 0.954 43 D HN 0.379 nan 8.370 nan 0.000 0.455 44 S N -0.757 114.938 115.700 -0.009 0.000 2.359 44 S HA -0.185 4.285 4.470 0.000 0.000 0.224 44 S C 2.167 176.762 174.600 -0.008 0.000 1.035 44 S CA 1.590 59.785 58.200 -0.008 0.000 1.018 44 S CB -0.437 62.759 63.200 -0.006 0.000 0.876 44 S HN 0.399 nan 8.310 nan 0.000 0.448 45 C N 0.901 120.198 119.300 -0.006 0.000 2.467 45 C HA 0.259 4.719 4.460 0.000 0.000 0.279 45 C C 2.513 177.495 174.990 -0.013 0.000 1.347 45 C CA -0.045 58.970 59.018 -0.005 0.000 1.748 45 C CB -1.526 26.217 27.740 0.005 0.000 1.977 45 C HN 0.553 nan 8.230 nan 0.000 0.501 46 L N 0.534 121.750 121.223 -0.012 0.000 2.056 46 L HA -0.118 4.222 4.340 0.000 0.000 0.207 46 L C 2.894 179.749 176.870 -0.025 0.000 1.078 46 L CA 1.475 56.304 54.840 -0.019 0.000 0.749 46 L CB -0.445 41.608 42.059 -0.011 0.000 0.901 46 L HN 0.348 nan 8.230 nan 0.000 0.433 47 R N -0.607 119.882 120.500 -0.019 0.000 2.115 47 R HA -0.125 4.215 4.340 0.000 0.000 0.226 47 R C 1.991 178.278 176.300 -0.022 0.000 1.100 47 R CA 0.889 56.978 56.100 -0.019 0.000 0.980 47 R CB -0.091 30.201 30.300 -0.014 0.000 0.875 47 R HN 0.475 nan 8.270 nan 0.000 0.445 48 Q N -0.546 119.241 119.800 -0.022 0.000 2.444 48 Q HA 0.067 4.407 4.340 0.000 0.000 0.206 48 Q C 0.835 176.816 176.000 -0.032 0.000 0.948 48 Q CA 0.575 56.364 55.803 -0.022 0.000 0.946 48 Q CB 0.762 29.490 28.738 -0.017 0.000 1.027 48 Q HN 0.572 nan 8.270 nan 0.000 0.513 49 G N 1.599 110.373 108.800 -0.044 0.000 2.179 49 G HA2 -0.229 3.731 3.960 0.000 0.000 0.260 49 G HA3 -0.229 3.731 3.960 0.000 0.000 0.260 49 G C -0.044 174.807 174.900 -0.080 0.000 0.977 49 G CA -0.052 45.008 45.100 -0.066 0.000 0.641 49 G HN 0.299 nan 8.290 nan 0.000 0.533 50 N N 1.358 120.026 118.700 -0.053 0.000 2.605 50 N HA 0.289 5.029 4.740 0.000 0.000 0.258 50 N C 1.669 177.154 175.510 -0.041 0.000 1.156 50 N CA -0.019 53.007 53.050 -0.040 0.000 1.008 50 N CB 0.647 39.126 38.487 -0.014 0.000 1.354 50 N HN 0.165 nan 8.380 nan 0.000 0.509 51 M N 0.196 119.732 119.600 -0.107 0.000 2.098 51 M HA -0.065 4.415 4.480 0.000 0.000 0.262 51 M C 1.917 178.314 176.300 0.162 0.000 1.072 51 M CA 1.378 56.594 55.300 -0.140 0.000 1.133 51 M CB -1.480 30.674 32.600 -0.742 0.000 1.344 51 M HN 0.250 nan 8.290 nan 0.000 0.414 52 T N 1.548 116.218 114.554 0.192 0.000 2.737 52 T HA -0.131 4.219 4.350 0.000 0.000 0.269 52 T C 1.897 176.697 174.700 0.167 0.000 1.040 52 T CA 1.772 64.029 62.100 0.262 0.000 1.142 52 T CB -0.387 68.582 68.868 0.169 0.000 0.861 52 T HN 0.489 nan 8.240 nan 0.000 0.456 53 A N 1.310 124.190 122.820 0.101 0.000 1.898 53 A HA 0.218 4.538 4.320 0.000 0.000 0.216 53 A C 2.678 180.302 177.584 0.066 0.000 1.181 53 A CA 1.728 53.805 52.037 0.067 0.000 0.620 53 A CB -1.121 17.902 19.000 0.038 0.000 0.819 53 A HN 0.507 nan 8.150 nan 0.000 0.442 54 A N -0.437 122.428 122.820 0.076 0.000 1.908 54 A HA -0.069 4.251 4.320 0.000 0.000 0.218 54 A C 2.138 179.758 177.584 0.060 0.000 1.181 54 A CA 1.793 53.866 52.037 0.060 0.000 0.627 54 A CB -0.661 18.378 19.000 0.064 0.000 0.818 54 A HN 0.651 nan 8.150 nan 0.000 0.445 55 L N 0.040 121.339 121.223 0.126 0.000 1.989 55 L HA -0.238 4.102 4.340 0.000 0.000 0.211 55 L C 2.510 179.394 176.870 0.024 0.000 1.071 55 L CA 2.537 57.420 54.840 0.072 0.000 0.749 55 L CB -0.801 41.349 42.059 0.152 0.000 0.890 55 L HN 0.534 nan 8.230 nan 0.000 0.431 56 Q N -0.882 118.950 119.800 0.053 0.000 2.297 56 Q HA -0.144 4.196 4.340 0.000 0.000 0.208 56 Q C 2.041 178.051 176.000 0.017 0.000 0.981 56 Q CA 1.246 57.071 55.803 0.036 0.000 0.876 56 Q CB -0.300 28.466 28.738 0.046 0.000 0.921 56 Q HN 0.709 nan 8.270 nan 0.000 0.446 57 A N 0.635 123.461 122.820 0.009 0.000 1.943 57 A HA 0.185 4.505 4.320 0.000 0.000 0.213 57 A C 2.203 179.771 177.584 -0.026 0.000 1.181 57 A CA 0.885 52.920 52.037 -0.003 0.000 0.653 57 A CB -0.297 18.703 19.000 -0.001 0.000 0.833 57 A HN 0.330 nan 8.150 nan 0.000 0.451 58 A N -0.251 122.536 122.820 -0.055 0.000 2.066 58 A HA 0.167 4.487 4.320 0.000 0.000 0.218 58 A C 1.652 179.160 177.584 -0.127 0.000 1.157 58 A CA 0.805 52.771 52.037 -0.118 0.000 0.670 58 A CB -0.458 18.432 19.000 -0.183 0.000 0.804 58 A HN 0.423 nan 8.150 nan 0.000 0.453 59 L N -0.499 120.686 121.223 -0.063 0.000 2.645 59 L HA 0.137 4.477 4.340 0.000 0.000 0.234 59 L C 0.744 177.643 176.870 0.048 0.000 1.165 59 L CA 0.071 54.920 54.840 0.017 0.000 0.944 59 L CB -0.336 41.741 42.059 0.031 0.000 1.149 59 L HN 0.245 nan 8.230 nan 0.000 0.446 60 K N 0.864 121.278 120.400 0.023 0.000 2.138 60 K HA 0.185 4.505 4.320 0.000 0.000 0.263 60 K C 0.032 176.654 176.600 0.036 0.000 0.965 60 K CA -0.621 55.683 56.287 0.028 0.000 0.868 60 K CB 0.751 33.259 32.500 0.014 0.000 1.083 60 K HN 0.016 nan 8.250 nan 0.000 0.443 61 N N 2.833 121.555 118.700 0.036 0.000 2.686 61 N HA -0.128 4.612 4.740 0.000 0.000 0.261 61 N C -2.463 173.078 175.510 0.051 0.000 1.001 61 N CA 0.508 53.579 53.050 0.034 0.000 0.764 61 N CB -0.994 37.506 38.487 0.023 0.000 0.898 61 N HN 0.580 nan 8.380 nan 0.000 0.544 62 P HA 0.098 nan 4.420 nan 0.000 0.268 62 P C -2.263 175.074 177.300 0.062 0.000 1.205 62 P CA -0.927 62.240 63.100 0.111 0.000 0.771 62 P CB 0.187 31.953 31.700 0.110 0.000 0.858 63 P HA 0.176 nan 4.420 nan 0.000 0.262 63 P C 1.122 178.431 177.300 0.016 0.000 1.647 63 P CA 0.265 63.388 63.100 0.038 0.000 0.865 63 P CB -0.738 30.991 31.700 0.047 0.000 1.834 64 I N -0.167 120.407 120.570 0.005 0.000 2.700 64 I HA -0.190 3.980 4.170 0.000 0.000 0.261 64 I C 1.116 177.228 176.117 -0.009 0.000 1.219 64 I CA 1.108 62.400 61.300 -0.012 0.000 1.463 64 I CB 0.054 38.044 38.000 -0.016 0.000 1.092 64 I HN 0.146 nan 8.210 nan 0.000 0.452 65 N N -0.316 118.382 118.700 -0.002 0.000 2.159 65 N HA 0.059 4.799 4.740 0.000 0.000 0.217 65 N C 0.422 175.930 175.510 -0.003 0.000 1.223 65 N CA 0.191 53.239 53.050 -0.004 0.000 0.896 65 N CB 0.544 39.029 38.487 -0.003 0.000 1.064 65 N HN 0.253 nan 8.380 nan 0.000 0.518 66 T N -1.735 112.819 114.554 0.001 0.000 2.913 66 T HA 0.293 4.643 4.350 0.000 0.000 0.287 66 T C 1.158 175.858 174.700 -0.000 0.000 1.008 66 T CA -0.317 61.785 62.100 0.002 0.000 1.067 66 T CB 2.319 71.191 68.868 0.007 0.000 0.996 66 T HN -0.266 nan 8.240 nan 0.000 0.513 67 K N 1.037 121.436 120.400 -0.001 0.000 2.166 67 K HA 0.061 4.381 4.320 0.000 0.000 0.201 67 K C 1.319 177.919 176.600 0.001 0.000 1.052 67 K CA 0.492 56.777 56.287 -0.002 0.000 0.969 67 K CB -0.122 32.375 32.500 -0.005 0.000 0.761 67 K HN 0.860 nan 8.250 nan 0.000 0.459 68 S N 1.431 117.133 115.700 0.003 0.000 2.531 68 S HA 0.088 4.558 4.470 0.000 0.000 0.279 68 S C 0.851 175.456 174.600 0.009 0.000 1.305 68 S CA -0.373 57.830 58.200 0.006 0.000 1.058 68 S CB 1.483 64.686 63.200 0.006 0.000 0.899 68 S HN 0.063 nan 8.310 nan 0.000 0.493 69 Q N 1.900 121.705 119.800 0.010 0.000 2.482 69 Q HA 0.056 4.396 4.340 0.000 0.000 0.209 69 Q C 1.957 177.967 176.000 0.017 0.000 0.961 69 Q CA 0.832 56.644 55.803 0.014 0.000 0.945 69 Q CB -0.308 28.438 28.738 0.013 0.000 1.012 69 Q HN 0.958 nan 8.270 nan 0.000 0.515 70 A N -0.147 122.681 122.820 0.014 0.000 1.874 70 A HA -0.084 4.236 4.320 0.000 0.000 0.214 70 A C 2.117 179.711 177.584 0.016 0.000 1.189 70 A CA 1.232 53.277 52.037 0.013 0.000 0.615 70 A CB -0.701 18.305 19.000 0.010 0.000 0.830 70 A HN 0.245 nan 8.150 nan 0.000 0.443 71 V N 0.181 120.105 119.914 0.016 0.000 2.427 71 V HA -0.209 3.911 4.120 0.000 0.000 0.248 71 V C 2.209 178.321 176.094 0.030 0.000 1.051 71 V CA 2.599 64.910 62.300 0.019 0.000 1.048 71 V CB -0.567 31.266 31.823 0.016 0.000 0.666 71 V HN 0.592 nan 8.190 nan 0.000 0.456 72 K N -0.319 120.102 120.400 0.034 0.000 2.031 72 K HA -0.149 4.171 4.320 0.000 0.000 0.205 72 K C 1.844 178.483 176.600 0.066 0.000 1.049 72 K CA 1.832 58.152 56.287 0.054 0.000 0.939 72 K CB -0.358 32.165 32.500 0.039 0.000 0.717 72 K HN 0.442 nan 8.250 nan 0.000 0.438 73 D N 0.301 120.728 120.400 0.044 0.000 2.221 73 D HA -0.147 4.493 4.640 0.000 0.000 0.204 73 D C 1.822 178.140 176.300 0.029 0.000 0.982 73 D CA 0.940 54.964 54.000 0.040 0.000 0.857 73 D CB 0.064 40.881 40.800 0.027 0.000 0.934 73 D HN 0.140 nan 8.370 nan 0.000 0.475 74 R N 0.420 120.934 120.500 0.024 0.000 2.055 74 R HA -0.016 4.324 4.340 0.000 0.000 0.228 74 R C 2.120 178.418 176.300 -0.004 0.000 1.143 74 R CA 1.362 57.467 56.100 0.007 0.000 0.945 74 R CB -0.258 30.046 30.300 0.006 0.000 0.841 74 R HN 0.099 nan 8.270 nan 0.000 0.429 75 A N 0.445 123.277 122.820 0.020 0.000 1.917 75 A HA -0.125 4.195 4.320 0.000 0.000 0.219 75 A C 2.383 179.925 177.584 -0.071 0.000 1.182 75 A CA 1.930 53.967 52.037 0.001 0.000 0.633 75 A CB -1.493 17.573 19.000 0.111 0.000 0.819 75 A HN 0.637 nan 8.150 nan 0.000 0.448 76 G N -0.770 108.065 108.800 0.060 0.000 2.446 76 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 76 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 76 G C 1.835 176.686 174.900 -0.082 0.000 1.168 76 G CA 1.367 46.495 45.100 0.047 0.000 0.771 76 G HN 0.504 nan 8.290 nan 0.000 0.551 77 S N 0.702 116.372 115.700 -0.051 0.000 2.359 77 S HA -0.114 4.356 4.470 0.000 0.000 0.224 77 S C 2.290 176.830 174.600 -0.100 0.000 1.035 77 S CA 1.249 59.413 58.200 -0.061 0.000 1.018 77 S CB -0.292 62.888 63.200 -0.034 0.000 0.876 77 S HN 0.412 nan 8.310 nan 0.000 0.448 78 I N 1.300 121.800 120.570 -0.117 0.000 2.127 78 I HA -0.171 3.999 4.170 0.000 0.000 0.241 78 I C 2.214 178.214 176.117 -0.196 0.000 1.075 78 I CA 1.044 62.265 61.300 -0.131 0.000 1.334 78 I CB -0.711 37.214 38.000 -0.125 0.000 1.040 78 I HN 0.153 nan 8.210 nan 0.000 0.405 79 V N 0.762 120.481 119.914 -0.326 0.000 2.343 79 V HA -0.271 3.849 4.120 0.000 0.000 0.247 79 V C 2.422 178.307 176.094 -0.349 0.000 1.051 79 V CA 1.687 63.719 62.300 -0.448 0.000 1.036 79 V CB -0.668 30.624 31.823 -0.885 0.000 0.654 79 V HN 0.365 nan 8.190 nan 0.000 0.451 80 L N 0.363 121.425 121.223 -0.269 0.000 2.083 80 L HA -0.138 4.202 4.340 0.000 0.000 0.209 80 L C 2.351 179.135 176.870 -0.145 0.000 1.083 80 L CA 2.012 56.727 54.840 -0.208 0.000 0.752 80 L CB -0.718 41.263 42.059 -0.130 0.000 0.899 80 L HN 0.234 nan 8.230 nan 0.000 0.433 81 K N -1.447 118.887 120.400 -0.110 0.000 2.362 81 K HA -0.060 4.260 4.320 0.000 0.000 0.200 81 K C 1.608 178.194 176.600 -0.023 0.000 1.046 81 K CA 1.062 57.317 56.287 -0.053 0.000 0.952 81 K CB 0.158 32.630 32.500 -0.047 0.000 0.753 81 K HN 0.332 nan 8.250 nan 0.000 0.466 82 V N 0.831 120.712 119.914 -0.055 0.000 2.725 82 V HA -0.111 4.009 4.120 0.000 0.000 0.247 82 V C 1.976 178.164 176.094 0.156 0.000 1.058 82 V CA 0.851 63.177 62.300 0.044 0.000 1.080 82 V CB -0.169 31.649 31.823 -0.008 0.000 0.713 82 V HN 0.234 nan 8.190 nan 0.000 0.465 83 L N -0.563 120.586 121.223 -0.123 0.000 2.044 83 L HA -0.102 4.238 4.340 0.000 0.000 0.205 83 L C 2.413 179.456 176.870 0.287 0.000 1.075 83 L CA 1.320 56.029 54.840 -0.219 0.000 0.747 83 L CB -0.568 40.955 42.059 -0.893 0.000 0.903 83 L HN 0.224 nan 8.230 nan 0.000 0.435 84 I N -0.148 120.498 120.570 0.128 0.000 2.226 84 I HA -0.226 3.944 4.170 0.000 0.000 0.245 84 I C 2.269 178.510 176.117 0.206 0.000 1.100 84 I CA 1.269 62.666 61.300 0.162 0.000 1.374 84 I CB -0.444 37.597 38.000 0.069 0.000 1.057 84 I HN 0.048 nan 8.210 nan 0.000 0.413 85 S N -0.026 115.788 115.700 0.191 0.000 2.723 85 S HA 0.052 4.522 4.470 0.000 0.000 0.231 85 S C 0.360 175.066 174.600 0.177 0.000 0.967 85 S CA 0.178 58.465 58.200 0.145 0.000 0.958 85 S CB -0.728 62.523 63.200 0.086 0.000 0.778 85 S HN 0.114 nan 8.310 nan 0.000 0.537 86 F N 1.642 121.687 119.950 0.157 0.000 2.432 86 F HA 0.454 4.981 4.527 0.000 0.000 0.329 86 F C 0.171 176.011 175.800 0.067 0.000 1.076 86 F CA -1.143 56.947 58.000 0.150 0.000 1.018 86 F CB 0.993 40.172 39.000 0.299 0.000 1.201 86 F HN -0.244 nan 8.300 nan 0.000 0.489 87 K N 2.106 122.595 120.400 0.148 0.000 2.201 87 K HA 0.513 4.833 4.320 0.000 0.000 0.278 87 K C 0.675 177.328 176.600 0.088 0.000 1.027 87 K CA 0.017 56.349 56.287 0.075 0.000 0.909 87 K CB 0.989 33.486 32.500 -0.005 0.000 1.062 87 K HN 0.618 nan 8.250 nan 0.000 0.465 88 A N 3.334 126.176 122.820 0.036 0.000 1.883 88 A HA -0.311 4.009 4.320 0.000 0.000 0.222 88 A C 1.345 178.902 177.584 -0.044 0.000 1.339 88 A CA 2.154 54.179 52.037 -0.019 0.000 0.692 88 A CB -0.660 18.332 19.000 -0.013 0.000 0.845 88 A HN 0.834 nan 8.150 nan 0.000 0.467 89 N N 0.195 118.882 118.700 -0.021 0.000 2.609 89 N HA -0.059 4.681 4.740 0.000 0.000 0.190 89 N C -0.041 175.463 175.510 -0.011 0.000 1.157 89 N CA 1.287 54.321 53.050 -0.026 0.000 0.918 89 N CB -0.296 38.182 38.487 -0.016 0.000 0.978 89 N HN 0.590 nan 8.380 nan 0.000 0.448 90 D N -0.601 119.819 120.400 0.033 0.000 2.398 90 D HA 0.232 4.872 4.640 0.000 0.000 0.210 90 D C 1.665 178.062 176.300 0.161 0.000 1.094 90 D CA -0.115 53.955 54.000 0.118 0.000 0.839 90 D CB 0.545 41.424 40.800 0.132 0.000 0.963 90 D HN 0.194 nan 8.370 nan 0.000 0.506 91 I N 0.333 120.819 120.570 -0.140 0.000 2.277 91 I HA -0.122 4.048 4.170 0.000 0.000 0.243 91 I C 2.347 178.229 176.117 -0.391 0.000 1.094 91 I CA 0.766 61.701 61.300 -0.608 0.000 1.393 91 I CB -0.081 37.287 38.000 -1.053 0.000 1.078 91 I HN 0.004 nan 8.210 nan 0.000 0.417 92 E N 1.892 121.950 120.200 -0.236 0.000 2.086 92 E HA -0.338 4.012 4.350 0.000 0.000 0.200 92 E C 2.219 178.772 176.600 -0.079 0.000 1.012 92 E CA 1.872 58.188 56.400 -0.140 0.000 0.812 92 E CB -0.013 29.633 29.700 -0.090 0.000 0.743 92 E HN 0.308 nan 8.360 nan 0.000 0.453 93 K N 0.007 120.384 120.400 -0.039 0.000 1.991 93 K HA -0.203 4.117 4.320 0.000 0.000 0.212 93 K C 2.121 178.737 176.600 0.027 0.000 1.049 93 K CA 1.440 57.733 56.287 0.008 0.000 0.932 93 K CB -0.296 32.228 32.500 0.040 0.000 0.717 93 K HN 0.170 nan 8.250 nan 0.000 0.441 94 A N 0.795 123.645 122.820 0.049 0.000 1.908 94 A HA -0.144 4.176 4.320 0.000 0.000 0.218 94 A C 2.297 179.911 177.584 0.050 0.000 1.181 94 A CA 1.893 53.983 52.037 0.087 0.000 0.627 94 A CB -0.800 18.267 19.000 0.111 0.000 0.818 94 A HN 0.218 nan 8.150 nan 0.000 0.445 95 V N -0.025 119.884 119.914 -0.008 0.000 2.255 95 V HA -0.335 3.785 4.120 0.000 0.000 0.247 95 V C 2.507 178.616 176.094 0.025 0.000 1.051 95 V CA 2.328 64.644 62.300 0.025 0.000 1.018 95 V CB -0.902 30.910 31.823 -0.018 0.000 0.641 95 V HN 0.675 nan 8.190 nan 0.000 0.445 96 Q N 0.077 119.882 119.800 0.008 0.000 2.500 96 Q HA -0.110 4.230 4.340 0.000 0.000 0.213 96 Q C 2.102 178.115 176.000 0.023 0.000 0.974 96 Q CA 1.294 57.105 55.803 0.012 0.000 0.918 96 Q CB -0.164 28.576 28.738 0.004 0.000 0.980 96 Q HN 0.804 nan 8.270 nan 0.000 0.505 97 S N -0.891 114.829 115.700 0.035 0.000 2.575 97 S HA 0.137 4.607 4.470 0.000 0.000 0.215 97 S C 0.566 175.190 174.600 0.040 0.000 0.966 97 S CA -0.324 57.900 58.200 0.040 0.000 0.911 97 S CB 0.148 63.382 63.200 0.055 0.000 0.780 97 S HN 0.116 nan 8.310 nan 0.000 0.514 98 L N 2.626 123.873 121.223 0.040 0.000 2.375 98 L HA 0.517 4.857 4.340 0.000 0.000 0.268 98 L C 0.074 176.961 176.870 0.029 0.000 1.058 98 L CA -1.078 53.785 54.840 0.038 0.000 0.803 98 L CB 0.730 42.816 42.059 0.045 0.000 1.212 98 L HN 0.274 nan 8.230 nan 0.000 0.451 99 D N 0.594 121.010 120.400 0.026 0.000 2.388 99 D HA 0.135 4.775 4.640 0.000 0.000 0.254 99 D C 0.467 176.779 176.300 0.019 0.000 1.111 99 D CA -0.623 53.389 54.000 0.020 0.000 0.993 99 D CB 1.008 41.819 40.800 0.018 0.000 1.118 99 D HN 0.205 nan 8.370 nan 0.000 0.502 100 K N 0.559 120.968 120.400 0.015 0.000 2.059 100 K HA -0.167 4.153 4.320 0.000 0.000 0.212 100 K C 1.499 178.106 176.600 0.013 0.000 1.050 100 K CA 1.147 57.441 56.287 0.012 0.000 0.927 100 K CB -0.645 31.860 32.500 0.009 0.000 0.714 100 K HN 0.480 nan 8.250 nan 0.000 0.447 101 N N 0.387 119.095 118.700 0.012 0.000 2.166 101 N HA -0.113 4.627 4.740 0.000 0.000 0.186 101 N C 1.908 177.429 175.510 0.018 0.000 1.019 101 N CA 1.429 54.486 53.050 0.012 0.000 0.856 101 N CB -0.378 38.115 38.487 0.011 0.000 0.993 101 N HN 0.402 nan 8.380 nan 0.000 0.426 102 G N 0.800 109.615 108.800 0.024 0.000 2.402 102 G HA2 -0.142 3.818 3.960 0.000 0.000 0.216 102 G HA3 -0.142 3.818 3.960 0.000 0.000 0.216 102 G C 1.770 176.692 174.900 0.037 0.000 1.162 102 G CA 0.572 45.692 45.100 0.034 0.000 0.777 102 G HN 0.167 nan 8.290 nan 0.000 0.539 103 V N 1.455 121.388 119.914 0.031 0.000 2.295 103 V HA -0.169 3.951 4.120 0.000 0.000 0.246 103 V C 2.585 178.694 176.094 0.025 0.000 1.049 103 V CA 2.177 64.496 62.300 0.031 0.000 1.024 103 V CB -0.418 31.419 31.823 0.022 0.000 0.648 103 V HN 0.265 nan 8.190 nan 0.000 0.447 104 D N -0.182 120.227 120.400 0.015 0.000 2.123 104 D HA -0.157 4.483 4.640 0.000 0.000 0.196 104 D C 1.965 178.265 176.300 -0.001 0.000 0.992 104 D CA 1.220 55.223 54.000 0.004 0.000 0.833 104 D CB -0.258 40.539 40.800 -0.005 0.000 0.954 104 D HN 0.348 nan 8.370 nan 0.000 0.455 105 L N 0.665 121.892 121.223 0.007 0.000 2.056 105 L HA -0.081 4.259 4.340 0.000 0.000 0.207 105 L C 2.112 179.014 176.870 0.054 0.000 1.078 105 L CA 1.117 55.957 54.840 0.001 0.000 0.749 105 L CB -0.706 41.381 42.059 0.046 0.000 0.901 105 L HN 0.002 nan 8.230 nan 0.000 0.433 106 L N -0.612 120.661 121.223 0.082 0.000 1.989 106 L HA -0.247 4.093 4.340 0.000 0.000 0.211 106 L C 2.484 179.395 176.870 0.068 0.000 1.071 106 L CA 2.497 57.389 54.840 0.087 0.000 0.749 106 L CB -0.884 41.200 42.059 0.043 0.000 0.890 106 L HN 0.427 nan 8.230 nan 0.000 0.431 107 M N -0.266 119.367 119.600 0.055 0.000 2.144 107 M HA -0.262 4.218 4.480 0.000 0.000 0.260 107 M C 2.161 178.560 176.300 0.165 0.000 1.067 107 M CA 1.881 57.241 55.300 0.100 0.000 1.095 107 M CB -0.425 32.228 32.600 0.088 0.000 1.365 107 M HN 0.254 nan 8.290 nan 0.000 0.406 108 K N -1.661 118.760 120.400 0.035 0.000 2.097 108 K HA -0.176 4.144 4.320 0.000 0.000 0.206 108 K C 1.954 178.521 176.600 -0.055 0.000 1.049 108 K CA 1.821 58.081 56.287 -0.044 0.000 0.933 108 K CB -0.363 32.007 32.500 -0.217 0.000 0.717 108 K HN 0.443 nan 8.250 nan 0.000 0.442 109 Y N 0.926 121.223 120.300 -0.005 0.000 2.220 109 Y HA -0.137 4.413 4.550 0.000 0.000 0.291 109 Y C 2.170 177.996 175.900 -0.124 0.000 1.129 109 Y CA 0.717 58.775 58.100 -0.070 0.000 1.161 109 Y CB -0.075 38.306 38.460 -0.133 0.000 0.997 109 Y HN -0.031 nan 8.280 nan 0.000 0.522 110 I N -1.083 119.479 120.570 -0.013 0.000 2.151 110 I HA -0.388 3.782 4.170 0.000 0.000 0.243 110 I C 1.708 177.636 176.117 -0.315 0.000 1.080 110 I CA 1.691 62.842 61.300 -0.248 0.000 1.339 110 I CB -0.559 37.308 38.000 -0.222 0.000 1.039 110 I HN 0.237 nan 8.210 nan 0.000 0.409 111 Y N 0.660 120.950 120.300 -0.018 0.000 2.421 111 Y HA -0.162 4.388 4.550 0.000 0.000 0.292 111 Y C 2.551 178.521 175.900 0.116 0.000 1.136 111 Y CA 1.152 59.349 58.100 0.161 0.000 1.255 111 Y CB -0.132 38.431 38.460 0.171 0.000 0.991 111 Y HN 0.018 nan 8.280 nan 0.000 0.552 112 K N -0.217 120.277 120.400 0.156 0.000 2.076 112 K HA -0.034 4.286 4.320 0.000 0.000 0.204 112 K C 2.341 178.986 176.600 0.076 0.000 1.051 112 K CA 0.989 57.348 56.287 0.120 0.000 0.949 112 K CB -0.655 31.915 32.500 0.116 0.000 0.726 112 K HN 0.401 nan 8.250 nan 0.000 0.443 113 G N 0.293 109.078 108.800 -0.024 0.000 2.442 113 G HA2 -0.241 3.719 3.960 0.000 0.000 0.219 113 G HA3 -0.241 3.719 3.960 0.000 0.000 0.219 113 G C 1.521 176.422 174.900 0.001 0.000 1.141 113 G CA 0.488 45.540 45.100 -0.080 0.000 0.763 113 G HN 0.275 nan 8.290 nan 0.000 0.554 114 F N 0.963 120.914 119.950 0.002 0.000 2.287 114 F HA -0.072 4.455 4.527 0.000 0.000 0.301 114 F C 2.647 178.457 175.800 0.016 0.000 1.069 114 F CA 0.952 58.947 58.000 -0.007 0.000 1.372 114 F CB 0.134 39.114 39.000 -0.033 0.000 1.056 114 F HN 0.262 nan 8.300 nan 0.000 0.523 115 E N -0.898 119.430 120.200 0.213 0.000 2.481 115 E HA -0.005 4.345 4.350 0.000 0.000 0.195 115 E C 0.285 176.940 176.600 0.092 0.000 1.047 115 E CA 0.264 56.744 56.400 0.134 0.000 0.867 115 E CB 0.141 29.908 29.700 0.113 0.000 0.858 115 E HN 0.084 nan 8.360 nan 0.000 0.513 116 S N 1.924 117.676 115.700 0.087 0.000 2.204 116 S HA 0.256 4.726 4.470 0.000 0.000 0.178 116 S C -2.467 172.168 174.600 0.059 0.000 1.493 116 S CA -0.993 57.241 58.200 0.058 0.000 1.266 116 S CB 0.721 63.945 63.200 0.039 0.000 1.232 116 S HN 0.022 nan 8.310 nan 0.000 0.406 117 P HA 0.308 nan 4.420 nan 0.000 0.268 117 P C 0.029 177.359 177.300 0.049 0.000 1.208 117 P CA 0.285 63.429 63.100 0.073 0.000 0.777 117 P CB 0.671 32.414 31.700 0.070 0.000 0.875 118 S N -0.296 115.432 115.700 0.047 0.000 2.655 118 S HA 0.186 4.656 4.470 0.000 0.000 0.266 118 S C -1.331 173.291 174.600 0.036 0.000 1.149 118 S CA -1.015 57.206 58.200 0.035 0.000 0.818 118 S CB 0.394 63.611 63.200 0.028 0.000 1.130 118 S HN 0.341 nan 8.310 nan 0.000 0.476 119 D N 2.802 123.220 120.400 0.030 0.000 3.033 119 D HA 0.018 4.658 4.640 0.000 0.000 0.279 119 D C 0.261 176.584 176.300 0.038 0.000 1.500 119 D CA 1.016 55.034 54.000 0.030 0.000 1.355 119 D CB -1.036 39.779 40.800 0.025 0.000 1.182 119 D HN 0.583 nan 8.370 nan 0.000 0.593 120 N N -0.039 118.687 118.700 0.043 0.000 2.900 120 N HA -0.273 4.467 4.740 0.000 0.000 0.240 120 N C 1.497 177.046 175.510 0.065 0.000 0.953 120 N CA 1.252 54.333 53.050 0.052 0.000 0.950 120 N CB -1.401 37.114 38.487 0.047 0.000 1.102 120 N HN 0.541 nan 8.380 nan 0.000 0.593 121 S N -0.778 114.957 115.700 0.059 0.000 2.387 121 S HA -0.130 4.340 4.470 0.000 0.000 0.230 121 S C 1.903 176.546 174.600 0.071 0.000 1.035 121 S CA 1.734 59.967 58.200 0.056 0.000 1.014 121 S CB -0.351 62.871 63.200 0.036 0.000 0.836 121 S HN 0.378 nan 8.310 nan 0.000 0.466 122 S N 2.139 117.898 115.700 0.099 0.000 2.406 122 S HA 0.277 4.747 4.470 0.000 0.000 0.228 122 S C 2.294 176.998 174.600 0.173 0.000 1.020 122 S CA 0.719 59.021 58.200 0.170 0.000 0.965 122 S CB -0.685 62.627 63.200 0.187 0.000 0.798 122 S HN 0.792 nan 8.310 nan 0.000 0.488 123 A N 0.643 123.533 122.820 0.118 0.000 1.972 123 A HA -0.001 4.319 4.320 0.000 0.000 0.219 123 A C 2.251 179.901 177.584 0.110 0.000 1.169 123 A CA 1.312 53.410 52.037 0.101 0.000 0.635 123 A CB -0.616 18.426 19.000 0.070 0.000 0.810 123 A HN 0.365 nan 8.150 nan 0.000 0.446 124 V N -0.565 119.424 119.914 0.125 0.000 2.599 124 V HA -0.006 4.114 4.120 0.000 0.000 0.245 124 V C 2.239 178.478 176.094 0.242 0.000 1.046 124 V CA 1.125 63.519 62.300 0.155 0.000 1.065 124 V CB -0.240 31.694 31.823 0.185 0.000 0.703 124 V HN 0.569 nan 8.190 nan 0.000 0.464 125 L N -0.370 120.965 121.223 0.187 0.000 2.127 125 L HA -0.171 4.169 4.340 0.000 0.000 0.211 125 L C 2.223 179.171 176.870 0.129 0.000 1.089 125 L CA 1.558 56.446 54.840 0.080 0.000 0.757 125 L CB -0.325 41.562 42.059 -0.287 0.000 0.899 125 L HN 0.333 nan 8.230 nan 0.000 0.434 126 L N -0.779 120.578 121.223 0.223 0.000 2.551 126 L HA -0.144 4.196 4.340 0.000 0.000 0.228 126 L C 2.379 179.356 176.870 0.179 0.000 1.153 126 L CA 0.321 55.320 54.840 0.264 0.000 0.851 126 L CB -0.261 41.918 42.059 0.201 0.000 0.959 126 L HN 0.378 nan 8.230 nan 0.000 0.451 127 Q N -1.505 118.374 119.800 0.131 0.000 2.259 127 Q HA -0.077 4.263 4.340 0.000 0.000 0.201 127 Q C 1.947 177.928 176.000 -0.032 0.000 0.938 127 Q CA 1.020 56.830 55.803 0.010 0.000 0.872 127 Q CB -0.200 28.491 28.738 -0.079 0.000 0.971 127 Q HN 0.510 nan 8.270 nan 0.000 0.494 128 W N 0.900 122.178 121.300 -0.036 0.000 2.388 128 W HA -0.129 4.531 4.660 -0.000 0.000 0.294 128 W C 2.378 178.869 176.519 -0.047 0.000 1.212 128 W CA 1.129 58.422 57.345 -0.086 0.000 1.271 128 W CB -0.453 28.919 29.460 -0.147 0.000 1.126 128 W HN 0.370 nan 8.180 nan 0.000 0.535 129 H N 0.692 119.848 119.070 0.144 0.000 2.321 129 H HA -0.181 4.375 4.556 0.000 0.000 0.300 129 H C 2.016 177.393 175.328 0.082 0.000 1.087 129 H CA 2.173 58.278 56.048 0.095 0.000 1.319 129 H CB -0.385 29.444 29.762 0.113 0.000 1.379 129 H HN 0.248 nan 8.280 nan 0.000 0.501 130 E N 0.395 120.737 120.200 0.237 0.000 2.070 130 E HA -0.219 4.131 4.350 0.000 0.000 0.197 130 E C 2.052 178.680 176.600 0.046 0.000 1.004 130 E CA 1.486 57.972 56.400 0.142 0.000 0.805 130 E CB 0.137 29.887 29.700 0.083 0.000 0.744 130 E HN 0.175 nan 8.360 nan 0.000 0.451 131 K N 0.347 120.745 120.400 -0.002 0.000 2.031 131 K HA 0.011 4.331 4.320 0.000 0.000 0.205 131 K C 1.886 178.473 176.600 -0.023 0.000 1.049 131 K CA 1.282 57.542 56.287 -0.044 0.000 0.939 131 K CB -0.543 31.878 32.500 -0.133 0.000 0.717 131 K HN 0.235 nan 8.250 nan 0.000 0.438 132 A N 0.637 123.454 122.820 -0.005 0.000 1.940 132 A HA -0.163 4.157 4.320 0.000 0.000 0.219 132 A C 2.098 179.654 177.584 -0.047 0.000 1.176 132 A CA 1.568 53.599 52.037 -0.009 0.000 0.631 132 A CB -0.644 18.354 19.000 -0.004 0.000 0.814 132 A HN 0.274 nan 8.150 nan 0.000 0.446 133 L N -0.393 120.778 121.223 -0.086 0.000 2.093 133 L HA 0.012 4.352 4.340 0.000 0.000 0.208 133 L C 2.582 179.448 176.870 -0.007 0.000 1.085 133 L CA 2.100 56.905 54.840 -0.057 0.000 0.755 133 L CB -0.670 41.372 42.059 -0.027 0.000 0.904 133 L HN 0.310 nan 8.230 nan 0.000 0.435 134 A N -0.826 121.994 122.820 -0.000 0.000 2.070 134 A HA 0.026 4.346 4.320 0.000 0.000 0.220 134 A C 2.318 179.903 177.584 0.001 0.000 1.159 134 A CA 1.580 53.620 52.037 0.005 0.000 0.656 134 A CB -0.802 18.199 19.000 0.001 0.000 0.800 134 A HN 0.577 nan 8.150 nan 0.000 0.453 135 A N -1.106 121.713 122.820 -0.003 0.000 1.901 135 A HA 0.376 4.696 4.320 0.000 0.000 0.210 135 A C 2.251 179.837 177.584 0.003 0.000 1.208 135 A CA 1.269 53.307 52.037 0.001 0.000 0.644 135 A CB -0.923 18.079 19.000 0.003 0.000 0.863 135 A HN 0.648 nan 8.150 nan 0.000 0.454 136 G N -1.137 107.664 108.800 0.001 0.000 2.683 136 G HA2 0.428 4.388 3.960 0.000 0.000 0.213 136 G HA3 0.428 4.388 3.960 0.000 0.000 0.213 136 G C 0.992 175.895 174.900 0.004 0.000 1.142 136 G CA 0.698 45.800 45.100 0.002 0.000 0.793 136 G HN 1.644 nan 8.290 nan 0.000 0.534 137 G N -1.090 107.714 108.800 0.006 0.000 2.860 137 G HA2 -0.138 3.822 3.960 0.000 0.000 0.553 137 G HA3 -0.138 3.822 3.960 0.000 0.000 0.553 137 G C 0.894 175.806 174.900 0.020 0.000 1.439 137 G CA -0.102 45.006 45.100 0.013 0.000 0.879 137 G HN 0.853 nan 8.290 nan 0.000 0.545 138 V N 1.578 121.510 119.914 0.030 0.000 2.568 138 V HA 0.010 4.130 4.120 0.000 0.000 0.253 138 V C 2.876 178.986 176.094 0.026 0.000 1.072 138 V CA 3.335 65.660 62.300 0.042 0.000 1.084 138 V CB -0.992 30.857 31.823 0.043 0.000 0.676 138 V HN 1.907 nan 8.190 nan 0.000 0.469 139 G N -0.064 108.744 108.800 0.014 0.000 2.469 139 G HA2 -0.362 3.598 3.960 0.000 0.000 0.219 139 G HA3 -0.362 3.598 3.960 0.000 0.000 0.219 139 G C 1.843 176.743 174.900 -0.001 0.000 1.150 139 G CA 1.538 46.641 45.100 0.004 0.000 0.763 139 G HN 0.754 nan 8.290 nan 0.000 0.561 140 S N 0.632 116.334 115.700 0.003 0.000 2.382 140 S HA -0.045 4.425 4.470 0.000 0.000 0.228 140 S C 2.330 176.927 174.600 -0.005 0.000 1.027 140 S CA 1.176 59.376 58.200 -0.001 0.000 0.991 140 S CB -0.382 62.821 63.200 0.005 0.000 0.823 140 S HN 0.378 nan 8.310 nan 0.000 0.469 141 I N 1.434 122.012 120.570 0.013 0.000 2.226 141 I HA -0.132 4.038 4.170 0.000 0.000 0.245 141 I C 2.501 178.574 176.117 -0.074 0.000 1.100 141 I CA 0.997 62.294 61.300 -0.005 0.000 1.374 141 I CB -0.615 37.438 38.000 0.088 0.000 1.057 141 I HN 0.198 nan 8.210 nan 0.000 0.413 142 V N 0.915 120.807 119.914 -0.037 0.000 2.282 142 V HA -0.322 3.798 4.120 0.000 0.000 0.249 142 V C 2.449 178.507 176.094 -0.060 0.000 1.057 142 V CA 1.950 64.223 62.300 -0.046 0.000 1.032 142 V CB -0.785 31.023 31.823 -0.025 0.000 0.645 142 V HN 0.392 nan 8.190 nan 0.000 0.447 143 R N -0.741 119.729 120.500 -0.050 0.000 2.328 143 R HA -0.049 4.291 4.340 0.000 0.000 0.207 143 R C 1.947 178.202 176.300 -0.074 0.000 1.056 143 R CA 0.725 56.794 56.100 -0.051 0.000 1.016 143 R CB -0.173 30.106 30.300 -0.035 0.000 0.872 143 R HN 0.453 nan 8.270 nan 0.000 0.471 144 V N 0.520 120.367 119.914 -0.111 0.000 2.379 144 V HA -0.132 3.988 4.120 0.000 0.000 0.243 144 V C 2.059 178.060 176.094 -0.155 0.000 1.035 144 V CA 1.227 63.432 62.300 -0.157 0.000 1.035 144 V CB -0.196 31.456 31.823 -0.285 0.000 0.673 144 V HN 0.265 nan 8.190 nan 0.000 0.457 145 L N 0.775 121.904 121.223 -0.156 0.000 2.201 145 L HA -0.105 4.235 4.340 0.000 0.000 0.212 145 L C 2.431 179.254 176.870 -0.078 0.000 1.105 145 L CA 1.844 56.613 54.840 -0.119 0.000 0.775 145 L CB -0.823 41.173 42.059 -0.107 0.000 0.913 145 L HN 0.535 nan 8.230 nan 0.000 0.440 146 T N -2.825 111.689 114.554 -0.068 0.000 3.065 146 T HA 0.287 4.637 4.350 0.000 0.000 0.252 146 T C 0.900 175.577 174.700 -0.039 0.000 1.099 146 T CA 0.165 62.236 62.100 -0.049 0.000 1.063 146 T CB -0.063 68.779 68.868 -0.042 0.000 0.948 146 T HN 0.189 nan 8.240 nan 0.000 0.506 147 A N 2.104 124.895 122.820 -0.047 0.000 2.492 147 A HA 0.424 4.744 4.320 0.000 0.000 0.254 147 A C 1.390 178.959 177.584 -0.024 0.000 1.091 147 A CA -0.580 51.434 52.037 -0.039 0.000 0.768 147 A CB 0.341 19.307 19.000 -0.056 0.000 1.028 147 A HN 0.164 nan 8.150 nan 0.000 0.498 148 R N 1.391 121.887 120.500 -0.006 0.000 2.156 148 R HA 0.043 4.383 4.340 0.000 0.000 0.207 148 R C -0.389 175.912 176.300 0.001 0.000 1.040 148 R CA 0.918 57.026 56.100 0.013 0.000 1.013 148 R CB -0.265 30.063 30.300 0.047 0.000 0.931 148 R HN 0.626 nan 8.270 nan 0.000 0.465 149 K N 0.840 121.234 120.400 -0.010 0.000 2.347 149 K HA 0.250 4.570 4.320 0.000 0.000 0.262 149 K C -0.347 176.230 176.600 -0.038 0.000 1.052 149 K CA -0.111 56.165 56.287 -0.019 0.000 0.946 149 K CB 1.929 34.420 32.500 -0.015 0.000 1.220 149 K HN -0.186 nan 8.250 nan 0.000 0.450 150 T N 0.600 115.126 114.554 -0.046 0.000 2.910 150 T HA 0.542 4.892 4.350 0.000 0.000 0.287 150 T C -0.077 174.568 174.700 -0.091 0.000 1.050 150 T CA -0.863 61.189 62.100 -0.080 0.000 1.011 150 T CB 0.828 69.648 68.868 -0.079 0.000 1.195 150 T HN 0.290 nan 8.240 nan 0.000 0.540 151 V N 0.000 119.815 119.914 -0.164 0.000 2.409 151 V HA 0.000 4.120 4.120 0.000 0.000 0.244 151 V CA 0.000 62.197 62.300 -0.172 0.000 1.235 151 V CB 0.000 31.521 31.823 -0.504 0.000 1.184 151 V HN 0.000 nan 8.190 nan 0.000 0.556