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 1gqo_1_C DATA FIRST_RESID 1 DATA SEQUENCE PHFLILNGPN VNRLGSREPE VFGRQTLTDI ETDLFQFAEA LHIQLTFFQS DATA SEQUENCE NHEGDLIDAI HEAEEQYSGI VLNPGALSHY SYAIRDAVSS ISLPVVEVHL DATA SEQUENCE SNLYAREEFR HQSVIAPVAK GQIVGLGAEG YKLAVRYLLS Q 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.072 177.300 -0.380 0.000 1.155 1 P CA 0.000 62.938 63.100 -0.270 0.000 0.800 1 P CB 0.000 31.476 31.700 -0.373 0.000 0.726 2 H N 0.099 118.877 119.070 -0.486 0.000 2.744 2 H HA 0.630 5.186 4.556 0.000 0.000 0.339 2 H C -1.106 174.046 175.328 -0.293 0.000 1.004 2 H CA -0.579 55.269 56.048 -0.334 0.000 1.257 2 H CB 1.014 30.748 29.762 -0.047 0.000 1.552 2 H HN 0.175 nan 8.280 nan 0.000 0.522 3 F N 4.161 124.254 119.950 0.237 0.000 2.507 3 F HA 0.324 4.851 4.527 0.000 0.000 0.327 3 F C -0.426 175.201 175.800 -0.288 0.000 1.068 3 F CA -1.136 56.858 58.000 -0.011 0.000 0.965 3 F CB 1.835 40.834 39.000 -0.001 0.000 1.192 3 F HN 0.234 nan 8.300 nan 0.000 0.476 4 L N 4.149 125.181 121.223 -0.317 0.000 2.282 4 L HA 0.474 4.814 4.340 0.000 0.000 0.288 4 L C -1.048 175.678 176.870 -0.240 0.000 1.033 4 L CA -0.801 53.691 54.840 -0.579 0.000 0.807 4 L CB 1.057 42.669 42.059 -0.744 0.000 1.209 4 L HN 0.476 nan 8.230 nan 0.000 0.423 5 I N 6.798 127.214 120.570 -0.258 0.000 2.337 5 I HA 0.283 4.453 4.170 0.000 0.000 0.285 5 I C -0.133 175.991 176.117 0.013 0.000 1.041 5 I CA -0.247 60.989 61.300 -0.106 0.000 1.199 5 I CB 1.189 39.068 38.000 -0.203 0.000 1.370 5 I HN 0.477 nan 8.210 nan 0.000 0.470 6 L N 7.228 128.485 121.223 0.056 0.000 2.287 6 L HA 0.474 4.814 4.340 0.000 0.000 0.287 6 L C -0.566 176.356 176.870 0.087 0.000 1.022 6 L CA -0.314 54.584 54.840 0.097 0.000 0.814 6 L CB 1.010 43.114 42.059 0.076 0.000 1.217 6 L HN 0.520 nan 8.230 nan 0.000 0.420 7 N N 3.160 121.896 118.700 0.060 0.000 2.342 7 N HA 0.420 5.160 4.740 0.000 0.000 0.293 7 N C -0.008 175.483 175.510 -0.032 0.000 1.026 7 N CA -0.293 52.773 53.050 0.027 0.000 0.857 7 N CB 2.450 40.958 38.487 0.035 0.000 1.256 7 N HN 0.706 nan 8.380 nan 0.000 0.484 8 G N 1.299 110.086 108.800 -0.022 0.000 2.509 8 G HA2 0.384 4.345 3.960 0.000 0.000 0.269 8 G HA3 0.384 4.345 3.960 0.000 0.000 0.269 8 G C -2.558 172.319 174.900 -0.038 0.000 1.416 8 G CA -0.970 44.110 45.100 -0.033 0.000 1.052 8 G HN 0.281 nan 8.290 nan 0.000 0.542 9 P HA 0.071 nan 4.420 nan 0.000 0.268 9 P C -0.187 177.100 177.300 -0.021 0.000 1.204 9 P CA 0.156 63.239 63.100 -0.030 0.000 0.768 9 P CB 0.641 32.325 31.700 -0.026 0.000 0.842 10 N N 0.005 118.683 118.700 -0.036 0.000 2.936 10 N HA -0.145 4.595 4.740 0.000 0.000 0.236 10 N C 0.943 176.411 175.510 -0.070 0.000 0.930 10 N CA 1.014 54.034 53.050 -0.049 0.000 0.966 10 N CB -1.937 36.528 38.487 -0.036 0.000 1.090 10 N HN 0.202 nan 8.380 nan 0.000 0.592 11 V N 2.249 122.131 119.914 -0.054 0.000 2.626 11 V HA -0.199 3.921 4.120 0.000 0.000 0.252 11 V C 2.262 178.316 176.094 -0.066 0.000 1.067 11 V CA 2.048 64.321 62.300 -0.045 0.000 1.081 11 V CB -0.427 31.395 31.823 -0.002 0.000 0.686 11 V HN 0.536 nan 8.190 nan 0.000 0.468 12 N N 1.057 119.712 118.700 -0.075 0.000 2.443 12 N HA -0.208 4.532 4.740 0.000 0.000 0.184 12 N C 1.549 177.008 175.510 -0.084 0.000 1.037 12 N CA 1.018 54.020 53.050 -0.081 0.000 0.896 12 N CB -0.357 38.083 38.487 -0.079 0.000 0.959 12 N HN 0.375 nan 8.380 nan 0.000 0.442 13 R N -0.151 120.290 120.500 -0.099 0.000 2.317 13 R HA 0.198 4.538 4.340 0.000 0.000 0.208 13 R C 0.157 176.368 176.300 -0.148 0.000 0.914 13 R CA -0.656 55.377 56.100 -0.112 0.000 1.060 13 R CB -0.433 29.797 30.300 -0.116 0.000 1.015 13 R HN 0.168 nan 8.270 nan 0.000 0.498 14 L N 0.622 121.750 121.223 -0.157 0.000 2.554 14 L HA -0.047 4.293 4.340 0.000 0.000 0.293 14 L C 1.658 178.473 176.870 -0.091 0.000 1.252 14 L CA 1.975 56.719 54.840 -0.159 0.000 0.862 14 L CB -0.205 41.805 42.059 -0.082 0.000 1.113 14 L HN 0.617 nan 8.230 nan 0.000 0.510 15 G N 1.392 110.161 108.800 -0.052 0.000 2.659 15 G HA2 -0.335 3.625 3.960 0.000 0.000 0.212 15 G HA3 -0.335 3.625 3.960 0.000 0.000 0.212 15 G C 0.991 175.885 174.900 -0.010 0.000 1.226 15 G CA 0.728 45.820 45.100 -0.014 0.000 0.739 15 G HN 0.838 nan 8.290 nan 0.000 0.528 16 S N 0.717 116.396 115.700 -0.035 0.000 2.537 16 S HA 0.224 4.694 4.470 0.000 0.000 0.240 16 S C 0.896 175.502 174.600 0.010 0.000 0.981 16 S CA 1.773 59.962 58.200 -0.018 0.000 0.948 16 S CB -0.184 62.995 63.200 -0.036 0.000 0.759 16 S HN 1.683 nan 8.310 nan 0.000 0.531 17 R N -1.938 118.585 120.500 0.039 0.000 2.690 17 R HA 0.538 4.878 4.340 0.000 0.000 0.269 17 R C -0.624 175.820 176.300 0.241 0.000 1.037 17 R CA -0.131 56.033 56.100 0.106 0.000 0.877 17 R CB -0.402 29.952 30.300 0.090 0.000 1.255 17 R HN 0.113 nan 8.270 nan 0.000 0.467 18 E N 0.684 121.003 120.200 0.199 0.000 2.131 18 E HA -0.125 4.225 4.350 0.000 0.000 0.166 18 E C -1.694 175.001 176.600 0.158 0.000 1.514 18 E CA 0.924 57.423 56.400 0.165 0.000 0.646 18 E CB -1.581 28.222 29.700 0.172 0.000 1.051 18 E HN 0.636 nan 8.360 nan 0.000 0.315 19 P HA -0.201 nan 4.420 nan 0.000 0.221 19 P C 0.839 178.153 177.300 0.024 0.000 1.145 19 P CA 1.538 64.687 63.100 0.083 0.000 0.795 19 P CB 0.246 31.979 31.700 0.056 0.000 0.775 20 E N -0.470 119.721 120.200 -0.015 0.000 2.208 20 E HA -0.053 4.297 4.350 0.000 0.000 0.193 20 E C 1.990 178.517 176.600 -0.122 0.000 0.988 20 E CA 0.614 56.983 56.400 -0.052 0.000 0.828 20 E CB -1.007 28.664 29.700 -0.049 0.000 0.763 20 E HN 0.142 nan 8.360 nan 0.000 0.478 21 V N -0.582 119.202 119.914 -0.218 0.000 2.436 21 V HA -0.010 4.110 4.120 0.000 0.000 0.240 21 V C 1.278 177.079 176.094 -0.488 0.000 1.040 21 V CA 1.249 63.263 62.300 -0.477 0.000 1.052 21 V CB -0.257 31.076 31.823 -0.817 0.000 0.707 21 V HN 0.208 nan 8.190 nan 0.000 0.469 22 F N 0.120 120.070 119.950 -0.000 0.000 2.704 22 F HA 0.621 5.148 4.527 0.000 0.000 0.304 22 F C 1.237 177.043 175.800 0.010 0.000 1.094 22 F CA 0.525 58.529 58.000 0.007 0.000 1.275 22 F CB 0.409 39.416 39.000 0.013 0.000 1.073 22 F HN 0.299 nan 8.300 nan 0.000 0.586 23 G N 0.697 109.588 108.800 0.152 0.000 2.707 23 G HA2 0.065 4.025 3.960 0.000 0.000 0.686 23 G HA3 0.065 4.025 3.960 0.000 0.000 0.686 23 G C 0.332 175.292 174.900 0.101 0.000 1.315 23 G CA -0.367 44.792 45.100 0.099 0.000 0.832 23 G HN 0.387 nan 8.290 nan 0.000 0.573 24 R N -0.259 120.277 120.500 0.060 0.000 2.290 24 R HA 0.439 4.779 4.340 0.000 0.000 0.197 24 R C 1.279 177.596 176.300 0.027 0.000 0.913 24 R CA 1.745 57.870 56.100 0.043 0.000 1.040 24 R CB -0.328 29.989 30.300 0.028 0.000 0.992 24 R HN 0.868 nan 8.270 nan 0.000 0.500 25 Q N 1.438 121.254 119.800 0.027 0.000 2.364 25 Q HA 0.198 4.538 4.340 0.000 0.000 0.267 25 Q C 0.154 176.151 176.000 -0.005 0.000 0.999 25 Q CA 0.469 56.277 55.803 0.007 0.000 0.886 25 Q CB 1.298 30.041 28.738 0.009 0.000 1.243 25 Q HN 0.624 nan 8.270 nan 0.000 0.415 26 T N -0.989 113.548 114.554 -0.028 0.000 2.824 26 T HA 0.133 4.483 4.350 0.000 0.000 0.277 26 T C 0.964 175.623 174.700 -0.067 0.000 0.975 26 T CA -0.855 61.218 62.100 -0.046 0.000 0.966 26 T CB 0.601 69.438 68.868 -0.053 0.000 1.054 26 T HN 0.483 nan 8.240 nan 0.000 0.533 27 L N 0.962 122.136 121.223 -0.083 0.000 2.042 27 L HA 0.003 4.343 4.340 0.000 0.000 0.210 27 L C 2.721 179.490 176.870 -0.167 0.000 1.076 27 L CA 2.124 56.893 54.840 -0.118 0.000 0.749 27 L CB -1.598 40.393 42.059 -0.113 0.000 0.893 27 L HN 0.979 nan 8.230 nan 0.000 0.432 28 T N -0.494 113.974 114.554 -0.143 0.000 2.720 28 T HA -0.176 4.174 4.350 0.000 0.000 0.268 28 T C 1.439 176.045 174.700 -0.156 0.000 1.037 28 T CA 1.567 63.572 62.100 -0.158 0.000 1.144 28 T CB -0.315 68.486 68.868 -0.112 0.000 0.864 28 T HN 0.388 nan 8.240 nan 0.000 0.444 29 D N 0.866 121.199 120.400 -0.112 0.000 2.092 29 D HA -0.043 4.597 4.640 0.000 0.000 0.193 29 D C 2.016 178.249 176.300 -0.112 0.000 0.994 29 D CA 0.904 54.850 54.000 -0.090 0.000 0.828 29 D CB -0.447 40.319 40.800 -0.057 0.000 0.963 29 D HN 0.347 nan 8.370 nan 0.000 0.450 30 I N 0.908 121.399 120.570 -0.131 0.000 2.286 30 I HA -0.218 3.952 4.170 0.000 0.000 0.248 30 I C 2.247 178.221 176.117 -0.238 0.000 1.115 30 I CA 1.095 62.303 61.300 -0.153 0.000 1.392 30 I CB -0.132 37.764 38.000 -0.172 0.000 1.065 30 I HN 0.016 nan 8.210 nan 0.000 0.418 31 E N 0.079 120.058 120.200 -0.369 0.000 2.077 31 E HA -0.192 4.158 4.350 0.000 0.000 0.193 31 E C 2.159 178.506 176.600 -0.421 0.000 0.989 31 E CA 1.878 57.867 56.400 -0.686 0.000 0.800 31 E CB -0.148 29.006 29.700 -0.909 0.000 0.746 31 E HN 0.467 nan 8.360 nan 0.000 0.452 32 T N 1.240 115.645 114.554 -0.247 0.000 2.684 32 T HA -0.163 4.187 4.350 0.000 0.000 0.267 32 T C 1.285 175.956 174.700 -0.049 0.000 1.036 32 T CA 1.611 63.637 62.100 -0.123 0.000 1.148 32 T CB -0.341 68.471 68.868 -0.094 0.000 0.863 32 T HN 0.092 nan 8.240 nan 0.000 0.436 33 D N 0.903 121.277 120.400 -0.043 0.000 2.117 33 D HA -0.004 4.636 4.640 0.000 0.000 0.197 33 D C 2.045 178.399 176.300 0.091 0.000 0.987 33 D CA 0.697 54.706 54.000 0.015 0.000 0.829 33 D CB -0.400 40.396 40.800 -0.007 0.000 0.961 33 D HN 0.278 nan 8.370 nan 0.000 0.460 34 L N -0.522 120.755 121.223 0.089 0.000 2.141 34 L HA -0.110 4.230 4.340 0.000 0.000 0.209 34 L C 2.797 179.860 176.870 0.321 0.000 1.094 34 L CA 1.052 56.041 54.840 0.247 0.000 0.763 34 L CB -0.534 41.702 42.059 0.294 0.000 0.908 34 L HN 0.100 nan 8.230 nan 0.000 0.437 35 F N -0.422 119.665 119.950 0.229 0.000 2.234 35 F HA -0.162 4.365 4.527 0.000 0.000 0.299 35 F C 2.383 178.260 175.800 0.128 0.000 1.087 35 F CA 1.660 59.783 58.000 0.204 0.000 1.340 35 F CB -0.781 38.305 39.000 0.145 0.000 1.031 35 F HN 0.188 nan 8.300 nan 0.000 0.500 36 Q N -1.173 118.696 119.800 0.115 0.000 2.049 36 Q HA -0.053 4.287 4.340 0.000 0.000 0.198 36 Q C 2.231 178.301 176.000 0.117 0.000 0.971 36 Q CA 1.654 57.508 55.803 0.086 0.000 0.833 36 Q CB -0.581 28.201 28.738 0.074 0.000 0.896 36 Q HN 0.657 nan 8.270 nan 0.000 0.434 37 F N 1.668 121.637 119.950 0.031 0.000 2.065 37 F HA -0.290 4.237 4.527 0.000 0.000 0.298 37 F C 2.204 178.020 175.800 0.027 0.000 1.112 37 F CA 1.600 59.620 58.000 0.034 0.000 1.212 37 F CB -0.646 38.391 39.000 0.062 0.000 0.975 37 F HN 0.036 nan 8.300 nan 0.000 0.476 38 A N -0.119 122.739 122.820 0.062 0.000 1.883 38 A HA -0.197 4.123 4.320 0.000 0.000 0.217 38 A C 2.070 179.570 177.584 -0.141 0.000 1.186 38 A CA 2.157 54.163 52.037 -0.051 0.000 0.624 38 A CB -1.245 17.798 19.000 0.071 0.000 0.822 38 A HN 0.429 nan 8.150 nan 0.000 0.444 39 E N -0.799 119.345 120.200 -0.094 0.000 2.072 39 E HA -0.002 4.348 4.350 0.000 0.000 0.191 39 E C 2.388 178.835 176.600 -0.255 0.000 0.985 39 E CA 0.901 57.227 56.400 -0.123 0.000 0.801 39 E CB -0.861 28.806 29.700 -0.055 0.000 0.750 39 E HN 0.834 nan 8.360 nan 0.000 0.452 40 A N -0.046 122.627 122.820 -0.246 0.000 2.131 40 A HA 0.002 4.322 4.320 0.000 0.000 0.220 40 A C 2.021 179.314 177.584 -0.485 0.000 1.158 40 A CA 1.048 52.893 52.037 -0.320 0.000 0.665 40 A CB -0.357 18.522 19.000 -0.201 0.000 0.795 40 A HN 0.391 nan 8.150 nan 0.000 0.460 41 L N -2.558 118.372 121.223 -0.488 0.000 2.766 41 L HA 0.192 4.532 4.340 0.000 0.000 0.242 41 L C -0.067 176.645 176.870 -0.265 0.000 1.136 41 L CA -0.119 54.479 54.840 -0.402 0.000 0.933 41 L CB -0.109 41.704 42.059 -0.410 0.000 1.241 41 L HN 0.665 nan 8.230 nan 0.000 0.522 42 H N -0.254 118.754 119.070 -0.102 0.000 2.880 42 H HA -0.143 4.413 4.556 0.000 0.000 0.304 42 H C -0.196 175.081 175.328 -0.084 0.000 1.259 42 H CA 0.789 56.791 56.048 -0.077 0.000 1.153 42 H CB -1.619 28.107 29.762 -0.060 0.000 1.395 42 H HN 0.425 nan 8.280 nan 0.000 0.420 43 I N -3.153 117.388 120.570 -0.048 0.000 3.264 43 I HA 0.564 4.734 4.170 0.000 0.000 0.315 43 I C -0.575 175.475 176.117 -0.112 0.000 1.154 43 I CA -1.469 59.783 61.300 -0.079 0.000 0.962 43 I CB 2.162 40.120 38.000 -0.069 0.000 1.265 43 I HN -0.018 nan 8.210 nan 0.000 0.463 44 Q N 1.953 121.640 119.800 -0.188 0.000 2.377 44 Q HA 0.766 5.106 4.340 0.000 0.000 0.271 44 Q C -1.515 174.370 176.000 -0.191 0.000 1.077 44 Q CA -0.808 54.815 55.803 -0.299 0.000 0.820 44 Q CB 3.261 31.608 28.738 -0.651 0.000 1.347 44 Q HN 0.482 nan 8.270 nan 0.000 0.444 45 L N 1.010 122.149 121.223 -0.140 0.000 2.381 45 L HA 0.638 4.978 4.340 0.000 0.000 0.268 45 L C -0.679 176.157 176.870 -0.056 0.000 0.997 45 L CA -0.715 54.083 54.840 -0.071 0.000 0.818 45 L CB 2.544 44.481 42.059 -0.203 0.000 1.310 45 L HN 0.596 nan 8.230 nan 0.000 0.416 46 T N 1.733 116.242 114.554 -0.076 0.000 2.841 46 T HA 0.631 4.981 4.350 0.000 0.000 0.283 46 T C -0.788 173.691 174.700 -0.367 0.000 1.000 46 T CA -0.336 61.742 62.100 -0.036 0.000 0.977 46 T CB 1.015 69.966 68.868 0.138 0.000 0.979 46 T HN 0.089 nan 8.240 nan 0.000 0.446 47 F N 2.632 122.636 119.950 0.090 0.000 2.443 47 F HA 0.759 5.286 4.527 0.000 0.000 0.335 47 F C -0.328 175.571 175.800 0.165 0.000 1.104 47 F CA -1.192 56.851 58.000 0.071 0.000 1.013 47 F CB 1.282 40.292 39.000 0.016 0.000 1.136 47 F HN 0.477 nan 8.300 nan 0.000 0.470 48 F N 3.201 123.230 119.950 0.132 0.000 2.596 48 F HA 0.435 4.962 4.527 0.000 0.000 0.311 48 F C -1.493 174.347 175.800 0.067 0.000 1.116 48 F CA -0.474 57.575 58.000 0.082 0.000 0.957 48 F CB 1.632 40.655 39.000 0.040 0.000 1.250 48 F HN 0.393 nan 8.300 nan 0.000 0.444 49 Q N 4.147 123.473 119.800 -0.790 0.000 2.356 49 Q HA 0.621 4.961 4.340 0.000 0.000 0.270 49 Q C -1.816 173.699 176.000 -0.807 0.000 1.058 49 Q CA -0.314 55.133 55.803 -0.593 0.000 0.802 49 Q CB 2.348 30.920 28.738 -0.277 0.000 1.303 49 Q HN 0.831 nan 8.270 nan 0.000 0.444 50 S N 2.428 117.859 115.700 -0.449 0.000 2.550 50 S HA 0.437 4.907 4.470 0.000 0.000 0.270 50 S C -0.372 174.202 174.600 -0.044 0.000 1.145 50 S CA -0.485 57.586 58.200 -0.216 0.000 0.852 50 S CB 0.974 64.121 63.200 -0.088 0.000 1.119 50 S HN 0.681 nan 8.310 nan 0.000 0.465 51 N N 1.413 120.143 118.700 0.050 0.000 2.398 51 N HA 0.097 4.837 4.740 0.000 0.000 0.188 51 N C -0.534 174.929 175.510 -0.078 0.000 1.122 51 N CA 0.380 53.423 53.050 -0.011 0.000 0.866 51 N CB -0.022 38.439 38.487 -0.044 0.000 0.970 51 N HN 0.566 nan 8.380 nan 0.000 0.462 52 H N 0.590 119.657 119.070 -0.006 0.000 2.519 52 H HA 0.074 4.630 4.556 0.000 0.000 0.316 52 H C 0.873 176.206 175.328 0.008 0.000 1.065 52 H CA -0.210 55.845 56.048 0.012 0.000 1.264 52 H CB 2.096 31.878 29.762 0.033 0.000 1.413 52 H HN 0.216 nan 8.280 nan 0.000 0.465 53 E N 3.346 123.580 120.200 0.057 0.000 2.070 53 E HA -0.168 4.182 4.350 0.000 0.000 0.197 53 E C 2.006 178.630 176.600 0.040 0.000 1.004 53 E CA 1.388 57.796 56.400 0.014 0.000 0.805 53 E CB -0.153 29.532 29.700 -0.026 0.000 0.744 53 E HN 0.921 nan 8.360 nan 0.000 0.451 54 G N 0.610 109.452 108.800 0.070 0.000 2.450 54 G HA2 -0.289 3.671 3.960 0.000 0.000 0.220 54 G HA3 -0.289 3.671 3.960 0.000 0.000 0.220 54 G C 1.169 176.093 174.900 0.041 0.000 1.130 54 G CA 1.098 46.226 45.100 0.047 0.000 0.760 54 G HN 0.277 nan 8.290 nan 0.000 0.557 55 D N 0.338 120.801 120.400 0.106 0.000 2.117 55 D HA -0.037 4.603 4.640 0.000 0.000 0.198 55 D C 2.687 179.071 176.300 0.140 0.000 0.982 55 D CA 0.330 54.414 54.000 0.139 0.000 0.828 55 D CB -0.211 40.749 40.800 0.268 0.000 0.967 55 D HN 0.278 nan 8.370 nan 0.000 0.464 56 L N 0.394 121.695 121.223 0.129 0.000 2.017 56 L HA -0.119 4.221 4.340 0.000 0.000 0.208 56 L C 2.513 179.375 176.870 -0.013 0.000 1.073 56 L CA 0.822 55.718 54.840 0.093 0.000 0.745 56 L CB -0.449 41.641 42.059 0.052 0.000 0.894 56 L HN 0.048 nan 8.230 nan 0.000 0.432 57 I N 0.061 120.587 120.570 -0.072 0.000 2.127 57 I HA -0.325 3.845 4.170 0.000 0.000 0.241 57 I C 2.258 178.148 176.117 -0.378 0.000 1.075 57 I CA 1.405 62.569 61.300 -0.227 0.000 1.334 57 I CB -0.493 37.381 38.000 -0.210 0.000 1.040 57 I HN 0.269 nan 8.210 nan 0.000 0.405 58 D N 1.144 121.404 120.400 -0.234 0.000 2.116 58 D HA -0.199 4.441 4.640 0.000 0.000 0.193 58 D C 2.225 178.462 176.300 -0.105 0.000 0.998 58 D CA 1.788 55.692 54.000 -0.160 0.000 0.836 58 D CB -0.284 40.468 40.800 -0.079 0.000 0.951 58 D HN 0.393 nan 8.370 nan 0.000 0.449 59 A N 0.470 123.231 122.820 -0.098 0.000 1.902 59 A HA -0.132 4.188 4.320 0.000 0.000 0.217 59 A C 2.410 179.994 177.584 0.000 0.000 1.181 59 A CA 0.923 52.913 52.037 -0.078 0.000 0.623 59 A CB -0.703 18.241 19.000 -0.092 0.000 0.818 59 A HN 0.199 nan 8.150 nan 0.000 0.443 60 I N -0.989 119.575 120.570 -0.010 0.000 2.179 60 I HA -0.301 3.869 4.170 0.000 0.000 0.242 60 I C 2.415 178.619 176.117 0.145 0.000 1.088 60 I CA 1.682 63.015 61.300 0.055 0.000 1.357 60 I CB -0.606 37.416 38.000 0.036 0.000 1.051 60 I HN 0.480 nan 8.210 nan 0.000 0.409 61 H N 0.291 119.376 119.070 0.024 0.000 2.289 61 H HA -0.207 4.349 4.556 0.000 0.000 0.296 61 H C 2.086 177.419 175.328 0.008 0.000 1.091 61 H CA 1.490 57.548 56.048 0.015 0.000 1.274 61 H CB -0.068 29.700 29.762 0.008 0.000 1.364 61 H HN 0.380 nan 8.280 nan 0.000 0.490 62 E N 0.467 120.742 120.200 0.126 0.000 2.268 62 E HA -0.095 4.255 4.350 0.000 0.000 0.195 62 E C 2.344 178.965 176.600 0.035 0.000 0.995 62 E CA 0.465 56.894 56.400 0.047 0.000 0.836 62 E CB 0.054 29.758 29.700 0.006 0.000 0.763 62 E HN 0.444 nan 8.360 nan 0.000 0.491 63 A N 1.263 124.149 122.820 0.110 0.000 1.933 63 A HA -0.276 4.044 4.320 0.000 0.000 0.218 63 A C 2.033 179.675 177.584 0.096 0.000 1.175 63 A CA 1.708 53.869 52.037 0.206 0.000 0.628 63 A CB -0.429 18.729 19.000 0.264 0.000 0.814 63 A HN 0.207 nan 8.150 nan 0.000 0.444 64 E N 0.286 120.525 120.200 0.064 0.000 2.147 64 E HA -0.224 4.126 4.350 0.000 0.000 0.199 64 E C 1.592 178.180 176.600 -0.020 0.000 1.005 64 E CA 1.855 58.274 56.400 0.032 0.000 0.810 64 E CB -0.168 29.548 29.700 0.027 0.000 0.736 64 E HN 0.743 nan 8.360 nan 0.000 0.460 65 E N -1.148 119.013 120.200 -0.064 0.000 2.474 65 E HA 0.001 4.351 4.350 0.000 0.000 0.195 65 E C 1.311 177.800 176.600 -0.185 0.000 1.039 65 E CA 0.106 56.447 56.400 -0.098 0.000 0.881 65 E CB 0.385 30.032 29.700 -0.089 0.000 0.970 65 E HN 0.301 nan 8.360 nan 0.000 0.486 66 Q N -0.914 118.703 119.800 -0.304 0.000 2.237 66 Q HA 0.092 4.433 4.340 0.000 0.000 0.254 66 Q C -0.464 175.116 176.000 -0.700 0.000 0.771 66 Q CA -0.008 55.451 55.803 -0.575 0.000 0.958 66 Q CB 0.730 28.971 28.738 -0.828 0.000 1.202 66 Q HN 0.097 nan 8.270 nan 0.000 0.492 67 Y N -0.388 119.847 120.300 -0.109 0.000 2.630 67 Y HA 0.393 4.943 4.550 0.000 0.000 0.337 67 Y C 0.776 176.673 175.900 -0.004 0.000 1.051 67 Y CA -0.652 57.385 58.100 -0.106 0.000 1.121 67 Y CB 1.977 40.380 38.460 -0.095 0.000 1.299 67 Y HN 0.005 nan 8.280 nan 0.000 0.498 68 S N -1.063 114.780 115.700 0.239 0.000 2.593 68 S HA 0.648 5.118 4.470 0.000 0.000 0.236 68 S C 0.181 175.006 174.600 0.375 0.000 0.991 68 S CA 0.042 58.383 58.200 0.235 0.000 0.963 68 S CB 0.232 63.522 63.200 0.151 0.000 0.865 68 S HN 1.089 nan 8.310 nan 0.000 0.488 69 G N 0.771 109.830 108.800 0.431 0.000 2.377 69 G HA2 0.474 4.434 3.960 0.000 0.000 0.297 69 G HA3 0.474 4.434 3.960 0.000 0.000 0.297 69 G C -1.861 173.141 174.900 0.170 0.000 1.547 69 G CA -0.985 44.279 45.100 0.272 0.000 0.833 69 G HN 0.249 nan 8.290 nan 0.000 0.583 70 I N 0.369 120.965 120.570 0.043 0.000 2.545 70 I HA 0.496 4.666 4.170 0.000 0.000 0.292 70 I C -0.388 175.710 176.117 -0.032 0.000 1.040 70 I CA -1.288 60.010 61.300 -0.004 0.000 1.068 70 I CB 2.394 40.399 38.000 0.008 0.000 1.251 70 I HN 0.236 nan 8.210 nan 0.000 0.424 71 V N 6.370 126.266 119.914 -0.031 0.000 2.347 71 V HA 0.370 4.490 4.120 0.000 0.000 0.280 71 V C -0.462 175.637 176.094 0.009 0.000 1.021 71 V CA -0.557 61.736 62.300 -0.013 0.000 0.847 71 V CB 1.681 33.531 31.823 0.044 0.000 0.990 71 V HN 0.411 nan 8.190 nan 0.000 0.444 72 L N 5.363 126.565 121.223 -0.036 0.000 2.319 72 L HA 0.622 4.962 4.340 0.000 0.000 0.281 72 L C -0.348 176.439 176.870 -0.137 0.000 1.005 72 L CA -0.012 54.800 54.840 -0.047 0.000 0.828 72 L CB 1.527 43.559 42.059 -0.045 0.000 1.227 72 L HN 0.596 nan 8.230 nan 0.000 0.415 73 N N 6.876 125.511 118.700 -0.108 0.000 2.707 73 N HA 0.444 5.185 4.740 0.000 0.000 0.235 73 N C -2.269 173.165 175.510 -0.126 0.000 1.028 73 N CA -2.122 50.788 53.050 -0.233 0.000 0.906 73 N CB 1.502 39.912 38.487 -0.128 0.000 1.131 73 N HN 0.425 nan 8.380 nan 0.000 0.509 74 P HA 0.179 nan 4.420 nan 0.000 0.257 74 P C 0.759 178.040 177.300 -0.032 0.000 1.325 74 P CA 0.211 63.270 63.100 -0.069 0.000 0.850 74 P CB -0.058 31.590 31.700 -0.088 0.000 1.324 75 G N 1.434 110.249 108.800 0.024 0.000 2.598 75 G HA2 -0.319 3.641 3.960 0.000 0.000 0.269 75 G HA3 -0.319 3.641 3.960 0.000 0.000 0.269 75 G C 1.114 176.056 174.900 0.070 0.000 1.289 75 G CA 0.190 45.340 45.100 0.083 0.000 0.926 75 G HN 0.304 nan 8.290 nan 0.000 0.567 76 A N -0.880 122.003 122.820 0.105 0.000 2.125 76 A HA 0.188 4.508 4.320 0.000 0.000 0.219 76 A C 2.595 180.196 177.584 0.028 0.000 1.156 76 A CA 2.068 54.222 52.037 0.194 0.000 0.671 76 A CB -0.364 18.860 19.000 0.374 0.000 0.794 76 A HN 0.975 nan 8.150 nan 0.000 0.459 77 L N -0.735 120.382 121.223 -0.177 0.000 2.265 77 L HA -0.167 4.173 4.340 0.000 0.000 0.215 77 L C 2.757 179.367 176.870 -0.434 0.000 1.117 77 L CA 1.165 55.702 54.840 -0.505 0.000 0.782 77 L CB -0.507 41.322 42.059 -0.383 0.000 0.914 77 L HN 0.499 nan 8.230 nan 0.000 0.441 78 S N -0.490 114.978 115.700 -0.386 0.000 2.407 78 S HA -0.232 4.238 4.470 0.000 0.000 0.235 78 S C 1.841 176.197 174.600 -0.406 0.000 1.036 78 S CA 1.413 59.363 58.200 -0.418 0.000 1.013 78 S CB -0.332 62.523 63.200 -0.576 0.000 0.820 78 S HN 0.539 nan 8.310 nan 0.000 0.476 79 H N -1.238 117.869 119.070 0.060 0.000 2.548 79 H HA 0.152 4.708 4.556 0.000 0.000 0.265 79 H C 1.137 176.546 175.328 0.136 0.000 0.969 79 H CA 1.253 57.384 56.048 0.140 0.000 1.155 79 H CB -0.150 29.783 29.762 0.285 0.000 1.394 79 H HN 0.920 nan 8.280 nan 0.000 0.570 80 Y N -2.964 117.265 120.300 -0.119 0.000 2.786 80 Y HA 0.307 4.857 4.550 0.000 0.000 0.307 80 Y C 0.386 176.119 175.900 -0.278 0.000 0.927 80 Y CA -0.300 57.677 58.100 -0.204 0.000 1.089 80 Y CB 0.108 38.534 38.460 -0.057 0.000 1.441 80 Y HN -0.064 nan 8.280 nan 0.000 0.584 81 S N 1.652 117.075 115.700 -0.461 0.000 3.072 81 S HA 0.215 4.685 4.470 0.000 0.000 0.306 81 S C 0.302 174.779 174.600 -0.206 0.000 1.207 81 S CA -0.413 57.586 58.200 -0.336 0.000 1.008 81 S CB -0.675 62.304 63.200 -0.368 0.000 1.390 81 S HN 0.461 nan 8.310 nan 0.000 0.523 82 Y N 2.656 122.962 120.300 0.009 0.000 2.421 82 Y HA -0.078 4.473 4.550 0.000 0.000 0.292 82 Y C 2.447 178.357 175.900 0.018 0.000 1.136 82 Y CA 0.895 59.010 58.100 0.026 0.000 1.255 82 Y CB -0.169 38.318 38.460 0.045 0.000 0.991 82 Y HN 0.790 nan 8.280 nan 0.000 0.552 83 A N 0.148 123.044 122.820 0.128 0.000 1.930 83 A HA -0.143 4.178 4.320 0.000 0.000 0.217 83 A C 2.107 179.720 177.584 0.048 0.000 1.175 83 A CA 1.492 53.578 52.037 0.083 0.000 0.627 83 A CB -0.780 18.253 19.000 0.055 0.000 0.815 83 A HN 0.512 nan 8.150 nan 0.000 0.443 84 I N -1.205 119.364 120.570 -0.001 0.000 2.617 84 I HA -0.139 4.031 4.170 0.000 0.000 0.256 84 I C 2.594 178.723 176.117 0.020 0.000 1.167 84 I CA 0.809 62.102 61.300 -0.012 0.000 1.469 84 I CB -0.260 37.705 38.000 -0.059 0.000 1.098 84 I HN 0.384 nan 8.210 nan 0.000 0.436 85 R N 1.326 121.847 120.500 0.035 0.000 2.094 85 R HA -0.235 4.105 4.340 0.000 0.000 0.239 85 R C 1.620 177.973 176.300 0.090 0.000 1.137 85 R CA 2.335 58.478 56.100 0.071 0.000 0.943 85 R CB -0.274 30.099 30.300 0.122 0.000 0.850 85 R HN 0.256 nan 8.270 nan 0.000 0.433 86 D N 0.148 120.612 120.400 0.106 0.000 2.178 86 D HA -0.057 4.583 4.640 0.000 0.000 0.202 86 D C 1.755 178.125 176.300 0.117 0.000 0.974 86 D CA 1.323 55.385 54.000 0.103 0.000 0.841 86 D CB -0.228 40.633 40.800 0.102 0.000 0.953 86 D HN 0.407 nan 8.370 nan 0.000 0.478 87 A N 0.605 123.505 122.820 0.133 0.000 1.883 87 A HA -0.161 4.159 4.320 0.000 0.000 0.217 87 A C 2.503 180.177 177.584 0.150 0.000 1.186 87 A CA 1.334 53.488 52.037 0.195 0.000 0.624 87 A CB -0.827 18.233 19.000 0.101 0.000 0.822 87 A HN 0.143 nan 8.150 nan 0.000 0.444 88 V N -0.167 119.803 119.914 0.094 0.000 2.332 88 V HA -0.246 3.874 4.120 0.000 0.000 0.248 88 V C 2.743 178.879 176.094 0.071 0.000 1.055 88 V CA 2.394 64.739 62.300 0.075 0.000 1.038 88 V CB -0.844 31.010 31.823 0.052 0.000 0.651 88 V HN 0.554 nan 8.190 nan 0.000 0.450 89 S N 0.432 116.173 115.700 0.069 0.000 2.423 89 S HA -0.134 4.336 4.470 0.000 0.000 0.231 89 S C 2.035 176.664 174.600 0.048 0.000 1.014 89 S CA 1.460 59.694 58.200 0.057 0.000 0.965 89 S CB -0.262 62.972 63.200 0.056 0.000 0.785 89 S HN 0.831 nan 8.310 nan 0.000 0.495 90 S N 1.022 116.754 115.700 0.054 0.000 2.593 90 S HA 0.210 4.680 4.470 0.000 0.000 0.217 90 S C 0.545 175.154 174.600 0.014 0.000 0.966 90 S CA -0.542 57.669 58.200 0.019 0.000 0.914 90 S CB -0.723 62.468 63.200 -0.016 0.000 0.776 90 S HN 0.606 nan 8.310 nan 0.000 0.523 91 I N -1.264 119.333 120.570 0.045 0.000 2.797 91 I HA 0.620 4.790 4.170 0.000 0.000 0.307 91 I C 0.921 177.065 176.117 0.044 0.000 1.033 91 I CA -0.797 60.530 61.300 0.045 0.000 1.071 91 I CB 1.986 40.030 38.000 0.072 0.000 1.255 91 I HN 0.048 nan 8.210 nan 0.000 0.445 92 S N 3.883 119.607 115.700 0.041 0.000 2.501 92 S HA 0.267 4.737 4.470 0.000 0.000 0.220 92 S C 0.688 175.320 174.600 0.055 0.000 0.997 92 S CA -0.299 57.926 58.200 0.041 0.000 0.919 92 S CB -0.528 62.691 63.200 0.032 0.000 0.778 92 S HN 0.567 nan 8.310 nan 0.000 0.523 93 L N 3.008 124.271 121.223 0.068 0.000 2.439 93 L HA 0.356 4.696 4.340 0.000 0.000 0.269 93 L C -2.210 174.709 176.870 0.081 0.000 1.179 93 L CA -2.057 52.834 54.840 0.084 0.000 0.828 93 L CB -0.239 41.885 42.059 0.108 0.000 1.106 93 L HN 0.053 nan 8.230 nan 0.000 0.467 94 P HA 0.113 nan 4.420 nan 0.000 0.271 94 P C -0.887 176.459 177.300 0.077 0.000 1.220 94 P CA -0.074 63.081 63.100 0.093 0.000 0.768 94 P CB 1.080 32.843 31.700 0.105 0.000 0.848 95 V N 4.452 124.405 119.914 0.064 0.000 2.487 95 V HA 0.281 4.401 4.120 0.000 0.000 0.298 95 V C 0.174 176.274 176.094 0.010 0.000 1.028 95 V CA -0.745 61.574 62.300 0.032 0.000 0.860 95 V CB 2.228 34.068 31.823 0.028 0.000 0.991 95 V HN 0.260 nan 8.190 nan 0.000 0.427 96 V N 3.651 123.553 119.914 -0.021 0.000 2.417 96 V HA 0.416 4.536 4.120 0.000 0.000 0.291 96 V C 0.090 176.130 176.094 -0.090 0.000 1.024 96 V CA -0.655 61.603 62.300 -0.070 0.000 0.861 96 V CB 1.733 33.499 31.823 -0.094 0.000 0.985 96 V HN 0.959 nan 8.190 nan 0.000 0.436 97 E N 3.543 123.687 120.200 -0.094 0.000 2.229 97 E HA 0.519 4.869 4.350 0.000 0.000 0.283 97 E C -1.375 175.113 176.600 -0.188 0.000 1.030 97 E CA -0.276 56.052 56.400 -0.120 0.000 0.836 97 E CB 1.487 31.157 29.700 -0.049 0.000 1.068 97 E HN 0.510 nan 8.360 nan 0.000 0.401 98 V N 5.553 125.260 119.914 -0.344 0.000 2.604 98 V HA 0.361 4.481 4.120 0.000 0.000 0.305 98 V C -0.656 175.034 176.094 -0.673 0.000 1.043 98 V CA -0.758 61.283 62.300 -0.431 0.000 0.888 98 V CB 1.900 33.401 31.823 -0.537 0.000 0.995 98 V HN 0.711 nan 8.190 nan 0.000 0.429 99 H N 4.462 123.402 119.070 -0.216 0.000 2.759 99 H HA 0.389 4.945 4.556 0.000 0.000 0.354 99 H C -0.041 175.203 175.328 -0.141 0.000 1.074 99 H CA -0.571 55.385 56.048 -0.154 0.000 1.226 99 H CB 2.533 32.227 29.762 -0.115 0.000 1.648 99 H HN 0.396 nan 8.280 nan 0.000 0.529 100 L N 1.695 122.933 121.223 0.026 0.000 2.049 100 L HA -0.075 4.265 4.340 0.000 0.000 0.203 100 L C 1.333 178.216 176.870 0.022 0.000 1.074 100 L CA 1.101 55.956 54.840 0.026 0.000 0.749 100 L CB -0.236 41.893 42.059 0.118 0.000 0.907 100 L HN 0.517 nan 8.230 nan 0.000 0.439 101 S N -0.534 115.192 115.700 0.044 0.000 2.632 101 S HA 0.116 4.586 4.470 0.000 0.000 0.267 101 S C 0.308 174.841 174.600 -0.112 0.000 1.276 101 S CA -0.723 57.433 58.200 -0.072 0.000 0.998 101 S CB 0.511 63.604 63.200 -0.178 0.000 0.953 101 S HN 0.219 nan 8.310 nan 0.000 0.547 102 N N 1.400 120.015 118.700 -0.142 0.000 2.466 102 N HA 0.111 4.851 4.740 0.000 0.000 0.263 102 N C 0.892 176.250 175.510 -0.252 0.000 1.178 102 N CA -0.207 52.745 53.050 -0.163 0.000 0.983 102 N CB -0.551 37.879 38.487 -0.096 0.000 1.331 102 N HN 0.700 nan 8.380 nan 0.000 0.500 103 L N 2.834 123.803 121.223 -0.423 0.000 2.079 103 L HA -0.223 4.117 4.340 0.000 0.000 0.210 103 L C 1.221 177.818 176.870 -0.456 0.000 1.081 103 L CA 1.258 55.813 54.840 -0.474 0.000 0.752 103 L CB -0.494 41.178 42.059 -0.644 0.000 0.896 103 L HN 0.592 nan 8.230 nan 0.000 0.433 104 Y N -0.323 119.774 120.300 -0.339 0.000 2.483 104 Y HA -0.109 4.441 4.550 0.000 0.000 0.291 104 Y C 2.351 177.979 175.900 -0.454 0.000 1.143 104 Y CA 0.269 57.969 58.100 -0.666 0.000 1.289 104 Y CB -0.281 37.911 38.460 -0.446 0.000 0.983 104 Y HN 0.164 nan 8.280 nan 0.000 0.556 105 A N -0.255 122.504 122.820 -0.102 0.000 2.308 105 A HA 0.211 4.531 4.320 0.000 0.000 0.217 105 A C 1.149 178.725 177.584 -0.013 0.000 1.216 105 A CA -0.212 51.799 52.037 -0.043 0.000 0.864 105 A CB 0.013 18.976 19.000 -0.061 0.000 0.902 105 A HN 0.237 nan 8.150 nan 0.000 0.499 106 R N -0.184 120.320 120.500 0.006 0.000 3.107 106 R HA 0.448 4.788 4.340 0.000 0.000 0.220 106 R C -0.710 175.576 176.300 -0.023 0.000 1.602 106 R CA -0.959 55.117 56.100 -0.040 0.000 1.005 106 R CB 0.033 30.252 30.300 -0.135 0.000 2.057 106 R HN 0.199 nan 8.270 nan 0.000 0.531 107 E N 1.736 121.824 120.200 -0.185 0.000 2.442 107 E HA -0.119 4.231 4.350 0.000 0.000 0.262 107 E C 0.590 176.851 176.600 -0.566 0.000 1.004 107 E CA 0.312 56.536 56.400 -0.292 0.000 0.928 107 E CB 0.413 29.951 29.700 -0.270 0.000 0.937 107 E HN 0.503 nan 8.360 nan 0.000 0.446 108 E N 2.250 122.108 120.200 -0.571 0.000 2.130 108 E HA -0.278 4.072 4.350 0.000 0.000 0.196 108 E C 1.534 177.790 176.600 -0.573 0.000 0.998 108 E CA 1.528 57.426 56.400 -0.837 0.000 0.806 108 E CB -0.158 29.317 29.700 -0.376 0.000 0.738 108 E HN 0.710 nan 8.360 nan 0.000 0.459 109 F N 0.411 120.162 119.950 -0.331 0.000 2.269 109 F HA -0.055 4.472 4.527 0.000 0.000 0.301 109 F C 1.787 177.319 175.800 -0.447 0.000 1.082 109 F CA 0.827 58.668 58.000 -0.266 0.000 1.360 109 F CB -0.409 38.482 39.000 -0.181 0.000 1.041 109 F HN -0.145 nan 8.300 nan 0.000 0.512 110 R N -0.096 119.732 120.500 -1.120 0.000 2.313 110 R HA 0.057 4.397 4.340 0.000 0.000 0.199 110 R C 1.034 177.076 176.300 -0.431 0.000 0.958 110 R CA 0.659 56.049 56.100 -1.183 0.000 1.047 110 R CB -0.834 28.910 30.300 -0.926 0.000 0.955 110 R HN 0.578 nan 8.270 nan 0.000 0.481 111 H N 0.437 119.321 119.070 -0.309 0.000 2.547 111 H HA 0.039 4.595 4.556 0.000 0.000 0.266 111 H C 0.526 175.919 175.328 0.108 0.000 0.988 111 H CA -0.137 55.908 56.048 -0.005 0.000 1.147 111 H CB 0.373 30.175 29.762 0.066 0.000 1.365 111 H HN 0.124 nan 8.280 nan 0.000 0.589 112 Q N 1.170 121.084 119.800 0.190 0.000 2.359 112 Q HA 0.300 4.640 4.340 0.000 0.000 0.274 112 Q C -1.486 174.676 176.000 0.269 0.000 1.074 112 Q CA -0.774 55.153 55.803 0.207 0.000 0.810 112 Q CB 2.636 31.473 28.738 0.164 0.000 1.342 112 Q HN 0.037 nan 8.270 nan 0.000 0.427 113 S N 1.775 117.582 115.700 0.179 0.000 2.478 113 S HA 0.374 4.844 4.470 0.000 0.000 0.312 113 S C 0.676 175.314 174.600 0.064 0.000 1.094 113 S CA -0.161 58.105 58.200 0.109 0.000 1.081 113 S CB 1.101 64.344 63.200 0.072 0.000 1.007 113 S HN 0.689 nan 8.310 nan 0.000 0.475 114 V N 4.326 124.235 119.914 -0.009 0.000 3.461 114 V HA 0.283 4.403 4.120 0.000 0.000 0.267 114 V C 1.203 177.299 176.094 0.002 0.000 1.186 114 V CA 0.898 63.177 62.300 -0.035 0.000 1.154 114 V CB -0.857 30.767 31.823 -0.333 0.000 0.802 114 V HN 0.857 nan 8.190 nan 0.000 0.474 115 I N 0.772 121.336 120.570 -0.010 0.000 2.867 115 I HA 0.194 4.364 4.170 0.000 0.000 0.265 115 I C 2.785 178.920 176.117 0.029 0.000 1.162 115 I CA 0.976 62.280 61.300 0.007 0.000 1.471 115 I CB -0.345 37.643 38.000 -0.020 0.000 1.123 115 I HN 0.291 nan 8.210 nan 0.000 0.440 116 A N 1.845 124.687 122.820 0.036 0.000 1.940 116 A HA -0.100 4.220 4.320 0.000 0.000 0.219 116 A C -0.032 177.575 177.584 0.039 0.000 1.176 116 A CA 1.604 53.664 52.037 0.037 0.000 0.631 116 A CB -1.852 17.178 19.000 0.050 0.000 0.814 116 A HN 0.251 nan 8.150 nan 0.000 0.446 117 P HA -0.118 nan 4.420 nan 0.000 0.219 117 P C 1.314 178.642 177.300 0.047 0.000 1.146 117 P CA 1.840 64.972 63.100 0.052 0.000 0.808 117 P CB -0.140 31.602 31.700 0.070 0.000 0.779 118 V N -5.724 114.219 119.914 0.049 0.000 3.643 118 V HA 0.520 4.640 4.120 0.000 0.000 0.280 118 V C 0.853 176.970 176.094 0.039 0.000 1.351 118 V CA 0.093 62.421 62.300 0.046 0.000 1.073 118 V CB -0.817 31.039 31.823 0.055 0.000 0.863 118 V HN -0.057 nan 8.190 nan 0.000 0.436 119 A N 0.691 123.529 122.820 0.029 0.000 2.240 119 A HA 0.571 4.891 4.320 0.000 0.000 0.292 119 A C 1.361 178.954 177.584 0.015 0.000 1.121 119 A CA -0.379 51.671 52.037 0.021 0.000 0.851 119 A CB 0.581 19.585 19.000 0.006 0.000 1.167 119 A HN 0.134 nan 8.150 nan 0.000 0.503 120 K N -0.375 120.033 120.400 0.014 0.000 2.057 120 K HA 0.061 4.381 4.320 0.000 0.000 0.206 120 K C 0.990 177.543 176.600 -0.077 0.000 1.050 120 K CA 1.497 57.788 56.287 0.006 0.000 0.935 120 K CB -0.281 32.263 32.500 0.073 0.000 0.715 120 K HN 0.916 nan 8.250 nan 0.000 0.439 121 G N -0.563 108.169 108.800 -0.113 0.000 2.428 121 G HA2 0.281 4.241 3.960 0.000 0.000 0.305 121 G HA3 0.281 4.241 3.960 0.000 0.000 0.305 121 G C -1.853 172.982 174.900 -0.109 0.000 1.260 121 G CA -0.583 44.436 45.100 -0.135 0.000 0.853 121 G HN 0.057 nan 8.290 nan 0.000 0.480 122 Q N -0.838 118.902 119.800 -0.099 0.000 2.353 122 Q HA 0.627 4.967 4.340 0.000 0.000 0.275 122 Q C -1.906 174.060 176.000 -0.057 0.000 1.029 122 Q CA -0.708 55.060 55.803 -0.058 0.000 0.848 122 Q CB 2.358 31.106 28.738 0.016 0.000 1.390 122 Q HN 0.548 nan 8.270 nan 0.000 0.401 123 I N 3.094 123.625 120.570 -0.066 0.000 2.418 123 I HA 0.503 4.673 4.170 0.000 0.000 0.287 123 I C -0.871 175.226 176.117 -0.033 0.000 1.008 123 I CA -0.913 60.352 61.300 -0.059 0.000 1.104 123 I CB 1.963 39.903 38.000 -0.100 0.000 1.264 123 I HN 0.319 nan 8.210 nan 0.000 0.438 124 V N 4.689 124.603 119.914 0.001 0.000 2.680 124 V HA 0.681 4.801 4.120 0.000 0.000 0.309 124 V C 0.777 176.853 176.094 -0.030 0.000 1.052 124 V CA 0.088 62.377 62.300 -0.018 0.000 0.908 124 V CB 1.588 33.368 31.823 -0.071 0.000 1.001 124 V HN 1.027 nan 8.190 nan 0.000 0.431 125 G N 3.627 112.397 108.800 -0.050 0.000 2.176 125 G HA2 -0.203 3.757 3.960 0.000 0.000 0.253 125 G HA3 -0.203 3.757 3.960 0.000 0.000 0.253 125 G C 0.381 175.260 174.900 -0.035 0.000 0.979 125 G CA 0.345 45.416 45.100 -0.047 0.000 0.641 125 G HN 0.640 nan 8.290 nan 0.000 0.530 126 L N 0.867 122.068 121.223 -0.037 0.000 2.685 126 L HA 0.463 4.803 4.340 0.000 0.000 0.233 126 L C 1.798 178.651 176.870 -0.027 0.000 1.173 126 L CA 0.261 55.081 54.840 -0.033 0.000 0.961 126 L CB -0.546 41.490 42.059 -0.038 0.000 1.217 126 L HN 0.952 nan 8.230 nan 0.000 0.478 127 G N 0.847 109.636 108.800 -0.019 0.000 2.601 127 G HA2 -0.352 3.608 3.960 0.000 0.000 0.252 127 G HA3 -0.352 3.608 3.960 0.000 0.000 0.252 127 G C 0.773 175.689 174.900 0.026 0.000 1.294 127 G CA 0.047 45.155 45.100 0.013 0.000 0.912 127 G HN 0.262 nan 8.290 nan 0.000 0.574 128 A N -0.959 121.910 122.820 0.081 0.000 2.121 128 A HA 0.198 4.518 4.320 0.000 0.000 0.218 128 A C 2.056 179.713 177.584 0.121 0.000 1.154 128 A CA 2.322 54.467 52.037 0.180 0.000 0.679 128 A CB -0.392 18.697 19.000 0.148 0.000 0.795 128 A HN 1.165 nan 8.150 nan 0.000 0.458 129 E N 0.358 120.573 120.200 0.024 0.000 2.209 129 E HA -0.091 4.259 4.350 0.000 0.000 0.196 129 E C 1.875 178.444 176.600 -0.052 0.000 0.993 129 E CA 1.306 57.685 56.400 -0.036 0.000 0.819 129 E CB -0.697 28.979 29.700 -0.040 0.000 0.745 129 E HN 0.433 nan 8.360 nan 0.000 0.477 130 G N -1.000 107.763 108.800 -0.061 0.000 2.479 130 G HA2 -0.275 3.685 3.960 0.000 0.000 0.220 130 G HA3 -0.275 3.685 3.960 0.000 0.000 0.220 130 G C 1.116 175.933 174.900 -0.138 0.000 1.115 130 G CA 0.957 45.983 45.100 -0.123 0.000 0.757 130 G HN 0.358 nan 8.290 nan 0.000 0.560 131 Y N 0.556 120.810 120.300 -0.077 0.000 2.200 131 Y HA 0.006 4.556 4.550 0.000 0.000 0.290 131 Y C 2.928 178.774 175.900 -0.090 0.000 1.137 131 Y CA 1.463 59.526 58.100 -0.061 0.000 1.163 131 Y CB 0.080 38.527 38.460 -0.023 0.000 0.988 131 Y HN 0.100 nan 8.280 nan 0.000 0.518 132 K N 0.078 120.441 120.400 -0.061 0.000 2.031 132 K HA -0.119 4.201 4.320 0.000 0.000 0.205 132 K C 1.917 178.441 176.600 -0.127 0.000 1.049 132 K CA 1.295 57.352 56.287 -0.384 0.000 0.939 132 K CB -0.355 31.623 32.500 -0.868 0.000 0.717 132 K HN 0.271 nan 8.250 nan 0.000 0.438 133 L N 0.650 121.825 121.223 -0.079 0.000 2.079 133 L HA -0.203 4.137 4.340 0.000 0.000 0.210 133 L C 2.606 179.505 176.870 0.048 0.000 1.081 133 L CA 1.203 56.045 54.840 0.003 0.000 0.752 133 L CB -0.680 41.366 42.059 -0.021 0.000 0.896 133 L HN 0.216 nan 8.230 nan 0.000 0.433 134 A N -0.315 122.514 122.820 0.014 0.000 1.898 134 A HA -0.118 4.202 4.320 0.000 0.000 0.216 134 A C 2.345 179.952 177.584 0.040 0.000 1.181 134 A CA 1.555 53.603 52.037 0.019 0.000 0.620 134 A CB -0.735 18.242 19.000 -0.039 0.000 0.819 134 A HN 0.185 nan 8.150 nan 0.000 0.442 135 V N -0.022 119.929 119.914 0.062 0.000 2.427 135 V HA -0.252 3.868 4.120 0.000 0.000 0.248 135 V C 2.628 178.787 176.094 0.108 0.000 1.051 135 V CA 2.175 64.506 62.300 0.052 0.000 1.048 135 V CB -0.800 31.203 31.823 0.299 0.000 0.666 135 V HN 0.522 nan 8.190 nan 0.000 0.456 136 R N -1.151 119.473 120.500 0.208 0.000 2.081 136 R HA -0.193 4.147 4.340 0.000 0.000 0.235 136 R C 2.337 178.705 176.300 0.113 0.000 1.131 136 R CA 2.038 58.250 56.100 0.187 0.000 0.960 136 R CB -0.547 29.879 30.300 0.210 0.000 0.856 136 R HN 0.637 nan 8.270 nan 0.000 0.436 137 Y N 1.265 121.568 120.300 0.004 0.000 2.097 137 Y HA -0.248 4.302 4.550 0.000 0.000 0.282 137 Y C 1.906 177.777 175.900 -0.049 0.000 1.152 137 Y CA 1.392 59.480 58.100 -0.019 0.000 1.136 137 Y CB -0.320 38.117 38.460 -0.037 0.000 0.975 137 Y HN -0.078 nan 8.280 nan 0.000 0.498 138 L N 0.201 121.310 121.223 -0.190 0.000 2.079 138 L HA -0.242 4.098 4.340 0.000 0.000 0.210 138 L C 2.449 179.198 176.870 -0.203 0.000 1.081 138 L CA 1.553 56.170 54.840 -0.371 0.000 0.752 138 L CB -1.294 40.332 42.059 -0.721 0.000 0.896 138 L HN 0.386 nan 8.230 nan 0.000 0.433 139 L N -0.887 120.309 121.223 -0.044 0.000 1.994 139 L HA -0.248 4.092 4.340 0.000 0.000 0.208 139 L C 2.562 179.429 176.870 -0.005 0.000 1.071 139 L CA 1.671 56.577 54.840 0.109 0.000 0.745 139 L CB -0.761 41.376 42.059 0.131 0.000 0.892 139 L HN 0.453 nan 8.230 nan 0.000 0.431 140 S N -1.360 114.292 115.700 -0.080 0.000 2.488 140 S HA -0.143 4.327 4.470 0.000 0.000 0.246 140 S C 1.082 175.572 174.600 -0.183 0.000 0.992 140 S CA 0.706 58.838 58.200 -0.113 0.000 0.963 140 S CB -0.258 62.877 63.200 -0.109 0.000 0.754 140 S HN 0.349 nan 8.310 nan 0.000 0.519 141 Q N 0.000 119.649 119.800 -0.252 0.000 2.315 141 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 141 Q CA 0.000 55.679 55.803 -0.206 0.000 1.022 141 Q CB 0.000 28.562 28.738 -0.294 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481