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 1qpw_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKANV KAAWGKVGGQ AGAHGAEALE RMFLGFPTTK TYFPHFNLSH DATA SEQUENCE GSDQVKAHGQ KVADALTKAV GHLDDLPGAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHHPDDFNPS VHASLDKFLA NVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.101 176.094 0.012 0.000 1.182 1 V CA 0.000 62.306 62.300 0.009 0.000 1.235 1 V CB 0.000 31.829 31.823 0.010 0.000 1.184 2 L N 2.101 123.334 121.223 0.017 0.000 2.473 2 L HA 0.426 4.766 4.340 -0.000 0.000 0.268 2 L C 1.083 177.953 176.870 0.001 0.000 1.215 2 L CA 1.028 55.877 54.840 0.014 0.000 0.823 2 L CB 0.949 43.016 42.059 0.012 0.000 1.099 2 L HN 1.085 nan 8.230 nan 0.000 0.483 3 S N 1.140 116.839 115.700 -0.002 0.000 2.606 3 S HA 0.256 4.726 4.470 -0.000 0.000 0.257 3 S C 1.192 175.785 174.600 -0.012 0.000 1.327 3 S CA 0.026 58.222 58.200 -0.006 0.000 0.984 3 S CB 0.586 63.782 63.200 -0.007 0.000 0.941 3 S HN 0.679 nan 8.310 nan 0.000 0.576 4 A N 0.991 123.803 122.820 -0.013 0.000 1.930 4 A HA 0.235 4.555 4.320 -0.000 0.000 0.217 4 A C 2.432 180.005 177.584 -0.019 0.000 1.175 4 A CA 1.613 53.641 52.037 -0.016 0.000 0.627 4 A CB -1.733 17.259 19.000 -0.014 0.000 0.815 4 A HN 1.328 nan 8.150 nan 0.000 0.443 5 A N 0.300 123.111 122.820 -0.015 0.000 1.883 5 A HA -0.229 4.090 4.320 -0.000 0.000 0.217 5 A C 1.814 179.386 177.584 -0.020 0.000 1.186 5 A CA 1.949 53.976 52.037 -0.016 0.000 0.624 5 A CB -0.665 18.327 19.000 -0.013 0.000 0.822 5 A HN 0.465 nan 8.150 nan 0.000 0.444 6 D N -0.117 120.272 120.400 -0.018 0.000 2.104 6 D HA -0.144 4.496 4.640 -0.000 0.000 0.194 6 D C 1.934 178.210 176.300 -0.040 0.000 0.994 6 D CA 1.476 55.465 54.000 -0.019 0.000 0.830 6 D CB -0.299 40.498 40.800 -0.005 0.000 0.959 6 D HN 0.511 nan 8.370 nan 0.000 0.452 7 K N 0.688 121.059 120.400 -0.048 0.000 2.103 7 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 7 K C 2.131 178.688 176.600 -0.073 0.000 1.048 7 K CA 1.111 57.351 56.287 -0.078 0.000 0.930 7 K CB -0.066 32.398 32.500 -0.059 0.000 0.716 7 K HN 0.040 nan 8.250 nan 0.000 0.444 8 A N 1.997 124.790 122.820 -0.046 0.000 1.897 8 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 8 A C 1.938 179.504 177.584 -0.031 0.000 1.181 8 A CA 1.289 53.305 52.037 -0.035 0.000 0.620 8 A CB -0.349 18.636 19.000 -0.024 0.000 0.821 8 A HN 0.203 nan 8.150 nan 0.000 0.443 9 N N 0.236 118.919 118.700 -0.029 0.000 2.106 9 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 9 N C 1.785 177.286 175.510 -0.015 0.000 1.029 9 N CA 1.624 54.663 53.050 -0.017 0.000 0.848 9 N CB -0.496 37.981 38.487 -0.017 0.000 1.007 9 N HN 0.208 nan 8.380 nan 0.000 0.423 10 V N 1.694 121.575 119.914 -0.054 0.000 2.332 10 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 10 V C 2.180 178.233 176.094 -0.067 0.000 1.055 10 V CA 1.578 63.814 62.300 -0.106 0.000 1.038 10 V CB -0.303 31.327 31.823 -0.323 0.000 0.651 10 V HN 0.323 nan 8.190 nan 0.000 0.450 11 K N -0.349 120.010 120.400 -0.067 0.000 2.155 11 K HA 0.016 4.336 4.320 -0.000 0.000 0.203 11 K C 2.235 178.851 176.600 0.027 0.000 1.052 11 K CA 1.207 57.480 56.287 -0.023 0.000 0.948 11 K CB -0.245 32.229 32.500 -0.042 0.000 0.728 11 K HN 0.480 nan 8.250 nan 0.000 0.448 12 A N 1.283 124.111 122.820 0.014 0.000 1.898 12 A HA 0.031 4.351 4.320 -0.000 0.000 0.214 12 A C 2.320 179.918 177.584 0.023 0.000 1.183 12 A CA 1.413 53.457 52.037 0.012 0.000 0.622 12 A CB -0.494 18.507 19.000 0.002 0.000 0.824 12 A HN 0.275 nan 8.150 nan 0.000 0.444 13 A N -1.643 121.207 122.820 0.050 0.000 1.898 13 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 13 A C 2.108 179.740 177.584 0.080 0.000 1.181 13 A CA 1.253 53.328 52.037 0.064 0.000 0.620 13 A CB -0.787 18.282 19.000 0.116 0.000 0.819 13 A HN 0.812 nan 8.150 nan 0.000 0.442 14 W N 0.566 121.848 121.300 -0.029 0.000 2.584 14 W HA -0.018 4.642 4.660 0.000 0.000 0.264 14 W C 1.940 178.442 176.519 -0.028 0.000 1.264 14 W CA 0.887 58.225 57.345 -0.011 0.000 1.306 14 W CB -0.041 29.413 29.460 -0.010 0.000 1.110 14 W HN 0.417 nan 8.180 nan 0.000 0.606 15 G N 1.370 110.200 108.800 0.050 0.000 2.394 15 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.215 15 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.215 15 G C 1.341 176.186 174.900 -0.092 0.000 1.165 15 G CA 1.288 46.381 45.100 -0.012 0.000 0.784 15 G HN 0.241 nan 8.290 nan 0.000 0.535 16 K N 0.598 120.933 120.400 -0.108 0.000 2.400 16 K HA 0.305 4.625 4.320 -0.000 0.000 0.194 16 K C 1.799 178.264 176.600 -0.224 0.000 1.033 16 K CA 0.467 56.676 56.287 -0.130 0.000 1.021 16 K CB -0.445 32.000 32.500 -0.091 0.000 0.808 16 K HN 0.144 nan 8.250 nan 0.000 0.505 17 V N 1.084 120.789 119.914 -0.347 0.000 2.287 17 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 17 V C 1.765 177.675 176.094 -0.306 0.000 1.053 17 V CA 2.166 64.210 62.300 -0.426 0.000 1.027 17 V CB -1.358 30.062 31.823 -0.673 0.000 0.646 17 V HN 0.780 nan 8.190 nan 0.000 0.447 18 G N -0.325 108.290 108.800 -0.308 0.000 2.565 18 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.295 18 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.295 18 G C 1.022 175.793 174.900 -0.215 0.000 1.165 18 G CA 0.293 45.271 45.100 -0.203 0.000 0.977 18 G HN 1.022 nan 8.290 nan 0.000 0.546 19 G N -0.406 108.300 108.800 -0.156 0.000 2.509 19 G HA2 0.124 4.084 3.960 -0.000 0.000 0.218 19 G HA3 0.124 4.084 3.960 -0.000 0.000 0.218 19 G C 1.499 176.283 174.900 -0.194 0.000 1.124 19 G CA 1.488 46.507 45.100 -0.136 0.000 0.776 19 G HN 0.709 nan 8.290 nan 0.000 0.547 20 Q N 0.269 119.900 119.800 -0.283 0.000 2.482 20 Q HA 0.192 4.532 4.340 -0.000 0.000 0.209 20 Q C 2.687 178.302 176.000 -0.641 0.000 0.961 20 Q CA 0.494 56.007 55.803 -0.483 0.000 0.945 20 Q CB 0.039 28.437 28.738 -0.567 0.000 1.012 20 Q HN 0.479 nan 8.270 nan 0.000 0.515 21 A N 1.364 123.931 122.820 -0.422 0.000 1.883 21 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 21 A C 2.282 179.798 177.584 -0.114 0.000 1.186 21 A CA 1.850 53.710 52.037 -0.295 0.000 0.624 21 A CB -1.095 17.823 19.000 -0.137 0.000 0.822 21 A HN 0.464 nan 8.150 nan 0.000 0.444 22 G N -0.655 108.084 108.800 -0.101 0.000 2.433 22 G HA2 -0.010 3.949 3.960 -0.000 0.000 0.216 22 G HA3 -0.010 3.949 3.960 -0.000 0.000 0.216 22 G C 1.804 176.672 174.900 -0.055 0.000 1.186 22 G CA 1.637 46.712 45.100 -0.042 0.000 0.779 22 G HN 0.862 nan 8.290 nan 0.000 0.543 23 A N 0.485 123.221 122.820 -0.139 0.000 1.883 23 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 23 A C 2.233 179.814 177.584 -0.005 0.000 1.186 23 A CA 2.107 54.078 52.037 -0.110 0.000 0.624 23 A CB -0.780 18.098 19.000 -0.205 0.000 0.822 23 A HN 0.438 nan 8.150 nan 0.000 0.444 24 H N -0.584 118.425 119.070 -0.101 0.000 2.389 24 H HA -0.029 4.527 4.556 -0.000 0.000 0.299 24 H C 2.416 177.755 175.328 0.017 0.000 1.081 24 H CA 0.875 56.880 56.048 -0.072 0.000 1.345 24 H CB -1.034 28.688 29.762 -0.066 0.000 1.393 24 H HN 0.470 nan 8.280 nan 0.000 0.520 25 G N 0.384 109.289 108.800 0.175 0.000 2.402 25 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 25 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 25 G C 2.000 176.955 174.900 0.090 0.000 1.162 25 G CA 1.230 46.414 45.100 0.140 0.000 0.777 25 G HN 0.544 nan 8.290 nan 0.000 0.539 26 A N 1.023 123.891 122.820 0.081 0.000 1.851 26 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 26 A C 2.180 179.803 177.584 0.066 0.000 1.195 26 A CA 2.145 54.227 52.037 0.076 0.000 0.622 26 A CB -0.639 18.392 19.000 0.053 0.000 0.831 26 A HN 0.486 nan 8.150 nan 0.000 0.444 27 E N -0.284 119.957 120.200 0.068 0.000 2.204 27 E HA -0.058 4.292 4.350 -0.000 0.000 0.194 27 E C 1.978 178.597 176.600 0.032 0.000 0.989 27 E CA 0.885 57.325 56.400 0.067 0.000 0.824 27 E CB -0.235 29.513 29.700 0.080 0.000 0.756 27 E HN 0.546 nan 8.360 nan 0.000 0.477 28 A N 0.930 123.762 122.820 0.019 0.000 1.898 28 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 28 A C 2.142 179.666 177.584 -0.100 0.000 1.181 28 A CA 0.916 52.941 52.037 -0.020 0.000 0.620 28 A CB -0.539 18.466 19.000 0.008 0.000 0.819 28 A HN 0.306 nan 8.150 nan 0.000 0.442 29 L N -0.596 120.535 121.223 -0.153 0.000 2.046 29 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 29 L C 2.626 179.221 176.870 -0.459 0.000 1.077 29 L CA 1.501 56.076 54.840 -0.442 0.000 0.747 29 L CB -0.540 41.320 42.059 -0.331 0.000 0.896 29 L HN 0.469 nan 8.230 nan 0.000 0.432 30 E N 0.109 120.281 120.200 -0.046 0.000 2.038 30 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 30 E C 2.312 178.953 176.600 0.069 0.000 1.000 30 E CA 1.271 57.751 56.400 0.133 0.000 0.803 30 E CB -0.108 29.682 29.700 0.151 0.000 0.750 30 E HN 0.442 nan 8.360 nan 0.000 0.448 31 R N 0.166 120.678 120.500 0.020 0.000 2.159 31 R HA -0.096 4.244 4.340 -0.000 0.000 0.237 31 R C 2.324 178.656 176.300 0.053 0.000 1.131 31 R CA 1.135 57.251 56.100 0.026 0.000 0.982 31 R CB -0.235 30.071 30.300 0.009 0.000 0.868 31 R HN 0.264 nan 8.270 nan 0.000 0.453 32 M N -0.208 119.386 119.600 -0.009 0.000 2.287 32 M HA -0.049 4.431 4.480 -0.000 0.000 0.266 32 M C 1.146 177.509 176.300 0.107 0.000 1.079 32 M CA 1.444 56.805 55.300 0.101 0.000 1.146 32 M CB 0.142 32.644 32.600 -0.164 0.000 1.374 32 M HN -0.010 nan 8.290 nan 0.000 0.435 33 F N 0.716 120.709 119.950 0.073 0.000 2.075 33 F HA -0.209 4.318 4.527 -0.000 0.000 0.297 33 F C 2.087 177.909 175.800 0.036 0.000 1.113 33 F CA 1.094 59.121 58.000 0.044 0.000 1.218 33 F CB -1.306 37.691 39.000 -0.005 0.000 0.984 33 F HN 0.092 nan 8.300 nan 0.000 0.472 34 L N 0.116 121.467 121.223 0.213 0.000 1.994 34 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 34 L C 2.742 179.594 176.870 -0.031 0.000 1.071 34 L CA 2.166 57.052 54.840 0.078 0.000 0.745 34 L CB -1.910 40.180 42.059 0.052 0.000 0.892 34 L HN 0.222 nan 8.230 nan 0.000 0.431 35 G N -2.131 106.598 108.800 -0.118 0.000 2.408 35 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 35 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 35 G C 0.145 174.601 174.900 -0.739 0.000 1.150 35 G CA 0.160 44.976 45.100 -0.475 0.000 0.776 35 G HN 0.289 nan 8.290 nan 0.000 0.542 36 F N -0.080 119.915 119.950 0.076 0.000 2.691 36 F HA 0.395 4.922 4.527 0.000 0.000 0.371 36 F C -2.028 173.839 175.800 0.111 0.000 1.159 36 F CA -2.138 55.908 58.000 0.077 0.000 1.174 36 F CB 2.450 41.487 39.000 0.061 0.000 1.419 36 F HN -0.110 nan 8.300 nan 0.000 0.514 37 P HA -0.102 nan 4.420 nan 0.000 0.223 37 P C 1.669 179.079 177.300 0.183 0.000 1.151 37 P CA 1.239 64.440 63.100 0.167 0.000 0.787 37 P CB 0.044 31.797 31.700 0.090 0.000 0.788 38 T N -3.548 111.119 114.554 0.188 0.000 2.929 38 T HA -0.161 4.189 4.350 -0.000 0.000 0.271 38 T C 1.676 176.517 174.700 0.235 0.000 1.085 38 T CA 1.871 64.071 62.100 0.166 0.000 1.125 38 T CB -1.716 67.245 68.868 0.155 0.000 0.874 38 T HN 0.216 nan 8.240 nan 0.000 0.494 39 T N -0.367 114.379 114.554 0.320 0.000 3.085 39 T HA 0.144 4.494 4.350 -0.000 0.000 0.263 39 T C 1.693 176.742 174.700 0.582 0.000 1.127 39 T CA 0.273 62.639 62.100 0.443 0.000 1.103 39 T CB -0.388 68.674 68.868 0.324 0.000 0.921 39 T HN 0.417 nan 8.240 nan 0.000 0.510 40 K N 1.393 122.038 120.400 0.407 0.000 2.362 40 K HA -0.043 4.277 4.320 -0.000 0.000 0.200 40 K C 2.447 179.143 176.600 0.161 0.000 1.046 40 K CA 1.522 57.933 56.287 0.207 0.000 0.952 40 K CB -0.341 32.172 32.500 0.022 0.000 0.753 40 K HN 0.644 nan 8.250 nan 0.000 0.466 41 T N -1.583 113.045 114.554 0.122 0.000 2.962 41 T HA -0.140 4.210 4.350 -0.000 0.000 0.270 41 T C 1.624 176.248 174.700 -0.127 0.000 1.088 41 T CA 0.844 62.910 62.100 -0.057 0.000 1.127 41 T CB -0.384 68.361 68.868 -0.205 0.000 0.883 41 T HN 0.204 nan 8.240 nan 0.000 0.493 42 Y N 0.392 120.741 120.300 0.081 0.000 2.439 42 Y HA 0.238 4.788 4.550 -0.001 0.000 0.292 42 Y C 0.908 176.549 175.900 -0.430 0.000 1.130 42 Y CA 0.198 58.218 58.100 -0.135 0.000 1.254 42 Y CB -0.244 38.144 38.460 -0.120 0.000 1.000 42 Y HN 0.223 nan 8.280 nan 0.000 0.554 43 F N 0.353 120.292 119.950 -0.018 0.000 2.925 43 F HA 0.268 4.794 4.527 -0.001 0.000 0.302 43 F C -1.514 174.136 175.800 -0.250 0.000 1.189 43 F CA -2.268 55.494 58.000 -0.396 0.000 1.346 43 F CB -0.097 38.496 39.000 -0.679 0.000 0.954 43 F HN -0.042 nan 8.300 nan 0.000 0.506 44 P HA -0.205 nan 4.420 nan 0.000 0.221 44 P C 1.402 178.791 177.300 0.148 0.000 1.150 44 P CA 1.616 64.769 63.100 0.089 0.000 0.800 44 P CB -0.186 31.552 31.700 0.063 0.000 0.787 45 H N -2.240 116.869 119.070 0.065 0.000 2.545 45 H HA 0.052 4.607 4.556 -0.000 0.000 0.282 45 H C 0.535 176.042 175.328 0.297 0.000 1.020 45 H CA 0.069 56.204 56.048 0.145 0.000 1.243 45 H CB -1.187 28.659 29.762 0.140 0.000 1.377 45 H HN 0.061 nan 8.280 nan 0.000 0.581 46 F N 1.788 121.614 119.950 -0.207 0.000 2.411 46 F HA 0.304 4.831 4.527 0.000 0.000 0.324 46 F C 0.804 176.539 175.800 -0.108 0.000 1.086 46 F CA -1.816 56.077 58.000 -0.177 0.000 1.028 46 F CB 0.793 39.676 39.000 -0.194 0.000 1.284 46 F HN 0.060 nan 8.300 nan 0.000 0.501 47 N N 1.418 120.152 118.700 0.056 0.000 2.419 47 N HA 0.308 5.048 4.740 -0.000 0.000 0.277 47 N C -0.861 174.649 175.510 0.001 0.000 1.006 47 N CA -0.192 52.860 53.050 0.004 0.000 0.923 47 N CB 0.597 39.067 38.487 -0.028 0.000 1.140 47 N HN 0.552 nan 8.380 nan 0.000 0.488 48 L N 1.844 123.044 121.223 -0.038 0.000 3.062 48 L HA 0.287 4.627 4.340 -0.000 0.000 0.255 48 L C 0.319 177.179 176.870 -0.016 0.000 1.274 48 L CA -0.419 54.370 54.840 -0.085 0.000 1.047 48 L CB -0.218 41.646 42.059 -0.325 0.000 1.402 48 L HN 0.450 nan 8.230 nan 0.000 0.550 49 S N -1.914 113.791 115.700 0.009 0.000 2.584 49 S HA 0.165 4.635 4.470 -0.000 0.000 0.273 49 S C 0.115 174.760 174.600 0.074 0.000 1.311 49 S CA -0.662 57.564 58.200 0.043 0.000 1.034 49 S CB 0.865 64.083 63.200 0.029 0.000 0.939 49 S HN 0.336 nan 8.310 nan 0.000 0.513 50 H N 0.947 120.034 119.070 0.028 0.000 3.094 50 H HA 0.114 4.670 4.556 -0.000 0.000 0.320 50 H C 1.486 176.831 175.328 0.028 0.000 1.000 50 H CA 1.704 57.773 56.048 0.036 0.000 1.413 50 H CB -0.294 29.484 29.762 0.028 0.000 1.405 50 H HN 1.230 nan 8.280 nan 0.000 0.586 51 G N 3.660 112.193 108.800 -0.445 0.000 2.148 51 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.254 51 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.254 51 G C 0.429 175.248 174.900 -0.136 0.000 0.981 51 G CA 0.715 45.613 45.100 -0.338 0.000 0.670 51 G HN 0.928 nan 8.290 nan 0.000 0.528 52 S N -0.073 115.582 115.700 -0.076 0.000 2.558 52 S HA 0.245 4.715 4.470 -0.000 0.000 0.288 52 S C 1.468 176.025 174.600 -0.072 0.000 1.318 52 S CA 0.690 58.855 58.200 -0.059 0.000 1.056 52 S CB 0.572 63.749 63.200 -0.039 0.000 0.853 52 S HN 0.250 nan 8.310 nan 0.000 0.505 53 D N 3.476 123.825 120.400 -0.085 0.000 2.178 53 D HA -0.100 4.540 4.640 -0.000 0.000 0.202 53 D C 1.823 178.046 176.300 -0.128 0.000 0.974 53 D CA 1.395 55.343 54.000 -0.088 0.000 0.841 53 D CB -0.017 40.735 40.800 -0.080 0.000 0.953 53 D HN 0.721 nan 8.370 nan 0.000 0.478 54 Q N 0.285 119.945 119.800 -0.233 0.000 2.083 54 Q HA -0.069 4.271 4.340 -0.000 0.000 0.198 54 Q C 2.443 178.230 176.000 -0.355 0.000 0.969 54 Q CA 0.623 56.140 55.803 -0.477 0.000 0.838 54 Q CB 0.189 28.355 28.738 -0.954 0.000 0.900 54 Q HN 0.084 nan 8.270 nan 0.000 0.436 55 V N 1.243 121.079 119.914 -0.131 0.000 2.407 55 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 55 V C 2.213 178.378 176.094 0.118 0.000 1.055 55 V CA 1.637 64.022 62.300 0.142 0.000 1.049 55 V CB -0.470 31.457 31.823 0.174 0.000 0.662 55 V HN 0.305 nan 8.190 nan 0.000 0.455 56 K N 0.218 120.634 120.400 0.028 0.000 2.097 56 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 56 K C 2.169 178.793 176.600 0.040 0.000 1.050 56 K CA 1.455 57.756 56.287 0.024 0.000 0.938 56 K CB -0.174 32.316 32.500 -0.016 0.000 0.718 56 K HN 0.436 nan 8.250 nan 0.000 0.442 57 A N 0.004 122.844 122.820 0.033 0.000 1.897 57 A HA -0.172 4.148 4.320 -0.000 0.000 0.215 57 A C 1.885 179.541 177.584 0.121 0.000 1.181 57 A CA 1.589 53.655 52.037 0.047 0.000 0.620 57 A CB -0.714 18.294 19.000 0.014 0.000 0.821 57 A HN 0.519 nan 8.150 nan 0.000 0.443 58 H N -0.496 118.639 119.070 0.108 0.000 2.495 58 H HA 0.089 4.645 4.556 -0.000 0.000 0.287 58 H C 2.019 177.464 175.328 0.194 0.000 1.033 58 H CA 1.279 57.470 56.048 0.238 0.000 1.307 58 H CB -0.261 29.799 29.762 0.495 0.000 1.401 58 H HN 0.361 nan 8.280 nan 0.000 0.555 59 G N -0.296 108.598 108.800 0.157 0.000 2.422 59 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 59 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 59 G C 1.666 176.593 174.900 0.044 0.000 1.140 59 G CA 0.777 45.931 45.100 0.090 0.000 0.775 59 G HN 0.394 nan 8.290 nan 0.000 0.545 60 Q N 0.617 120.438 119.800 0.035 0.000 2.079 60 Q HA 0.037 4.377 4.340 -0.000 0.000 0.200 60 Q C 2.487 178.501 176.000 0.024 0.000 0.974 60 Q CA 1.399 57.221 55.803 0.032 0.000 0.840 60 Q CB -0.170 28.583 28.738 0.026 0.000 0.898 60 Q HN 0.416 nan 8.270 nan 0.000 0.430 61 K N -0.736 119.654 120.400 -0.016 0.000 2.097 61 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 61 K C 2.006 178.582 176.600 -0.039 0.000 1.049 61 K CA 1.408 57.676 56.287 -0.031 0.000 0.933 61 K CB -0.140 32.321 32.500 -0.066 0.000 0.717 61 K HN 0.098 nan 8.250 nan 0.000 0.442 62 V N 1.362 121.223 119.914 -0.088 0.000 2.307 62 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 62 V C 2.356 178.494 176.094 0.073 0.000 1.045 62 V CA 2.046 64.337 62.300 -0.016 0.000 1.024 62 V CB -0.542 31.275 31.823 -0.010 0.000 0.651 62 V HN 0.346 nan 8.190 nan 0.000 0.449 63 A N -0.516 122.383 122.820 0.133 0.000 1.969 63 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 63 A C 1.960 179.694 177.584 0.250 0.000 1.169 63 A CA 1.735 53.940 52.037 0.279 0.000 0.635 63 A CB -0.494 18.684 19.000 0.297 0.000 0.810 63 A HN 0.526 nan 8.150 nan 0.000 0.445 64 D N 0.220 120.711 120.400 0.150 0.000 2.144 64 D HA -0.027 4.613 4.640 -0.000 0.000 0.200 64 D C 2.203 178.567 176.300 0.108 0.000 0.978 64 D CA 1.409 55.489 54.000 0.133 0.000 0.833 64 D CB -0.381 40.471 40.800 0.087 0.000 0.961 64 D HN 0.402 nan 8.370 nan 0.000 0.470 65 A N 0.442 123.304 122.820 0.069 0.000 2.019 65 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 65 A C 2.292 179.884 177.584 0.014 0.000 1.164 65 A CA 0.879 52.935 52.037 0.032 0.000 0.644 65 A CB -0.575 18.434 19.000 0.015 0.000 0.805 65 A HN 0.233 nan 8.150 nan 0.000 0.449 66 L N -1.305 119.924 121.223 0.010 0.000 2.270 66 L HA -0.059 4.281 4.340 -0.000 0.000 0.210 66 L C 2.574 179.378 176.870 -0.110 0.000 1.104 66 L CA 1.294 56.069 54.840 -0.108 0.000 0.804 66 L CB -0.634 41.233 42.059 -0.321 0.000 0.937 66 L HN 0.293 nan 8.230 nan 0.000 0.450 67 T N -0.414 114.202 114.554 0.103 0.000 2.777 67 T HA -0.195 4.155 4.350 -0.000 0.000 0.266 67 T C 1.907 176.686 174.700 0.131 0.000 1.040 67 T CA 1.160 63.377 62.100 0.195 0.000 1.141 67 T CB -0.030 69.035 68.868 0.330 0.000 0.868 67 T HN 0.212 nan 8.240 nan 0.000 0.444 68 K N 1.237 121.708 120.400 0.118 0.000 2.020 68 K HA -0.104 4.216 4.320 -0.000 0.000 0.212 68 K C 2.481 179.171 176.600 0.150 0.000 1.050 68 K CA 1.479 57.848 56.287 0.137 0.000 0.929 68 K CB -0.374 32.147 32.500 0.036 0.000 0.714 68 K HN 0.282 nan 8.250 nan 0.000 0.443 69 A N 0.457 123.317 122.820 0.066 0.000 2.070 69 A HA -0.078 4.242 4.320 -0.000 0.000 0.220 69 A C 2.109 179.752 177.584 0.098 0.000 1.159 69 A CA 1.352 53.450 52.037 0.101 0.000 0.656 69 A CB -0.282 18.808 19.000 0.151 0.000 0.800 69 A HN 0.214 nan 8.150 nan 0.000 0.453 70 V N -0.586 119.319 119.914 -0.016 0.000 2.591 70 V HA -0.075 4.045 4.120 -0.000 0.000 0.249 70 V C 2.738 178.801 176.094 -0.052 0.000 1.053 70 V CA 1.526 63.703 62.300 -0.206 0.000 1.068 70 V CB -1.000 30.673 31.823 -0.249 0.000 0.689 70 V HN 0.586 nan 8.190 nan 0.000 0.462 71 G N -0.291 108.548 108.800 0.064 0.000 2.433 71 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 71 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 71 G C 0.905 175.824 174.900 0.031 0.000 1.186 71 G CA 0.508 45.640 45.100 0.053 0.000 0.779 71 G HN 0.671 nan 8.290 nan 0.000 0.543 72 H N 0.486 119.547 119.070 -0.015 0.000 2.423 72 H HA 0.343 4.899 4.556 -0.000 0.000 0.227 72 H C 1.056 176.377 175.328 -0.012 0.000 1.596 72 H CA -0.476 55.565 56.048 -0.011 0.000 1.207 72 H CB 0.373 30.133 29.762 -0.002 0.000 1.595 72 H HN 0.139 nan 8.280 nan 0.000 0.534 73 L N 0.040 121.303 121.223 0.067 0.000 2.349 73 L HA -0.170 4.170 4.340 -0.000 0.000 0.220 73 L C 1.285 178.181 176.870 0.042 0.000 1.130 73 L CA 1.275 56.136 54.840 0.036 0.000 0.791 73 L CB 0.016 42.055 42.059 -0.033 0.000 0.918 73 L HN 0.496 nan 8.230 nan 0.000 0.444 74 D N -1.451 118.976 120.400 0.045 0.000 2.422 74 D HA -0.086 4.554 4.640 -0.000 0.000 0.218 74 D C 0.866 177.190 176.300 0.040 0.000 1.047 74 D CA 0.357 54.376 54.000 0.031 0.000 0.885 74 D CB 0.301 41.111 40.800 0.017 0.000 1.035 74 D HN 0.183 nan 8.370 nan 0.000 0.502 75 D N 0.953 121.398 120.400 0.074 0.000 2.323 75 D HA -0.032 4.608 4.640 -0.000 0.000 0.239 75 D C 1.758 178.072 176.300 0.023 0.000 1.129 75 D CA -0.104 53.938 54.000 0.070 0.000 0.865 75 D CB 0.021 40.918 40.800 0.162 0.000 0.913 75 D HN -0.044 nan 8.370 nan 0.000 0.517 76 L N 0.933 122.168 121.223 0.019 0.000 1.990 76 L HA -0.064 4.276 4.340 -0.000 0.000 0.213 76 L C -0.731 176.111 176.870 -0.046 0.000 1.072 76 L CA 1.983 56.819 54.840 -0.008 0.000 0.755 76 L CB -1.237 40.831 42.059 0.015 0.000 0.889 76 L HN 0.111 nan 8.230 nan 0.000 0.432 77 P HA -0.124 nan 4.420 nan 0.000 0.217 77 P C 1.449 178.714 177.300 -0.058 0.000 1.148 77 P CA 1.740 64.806 63.100 -0.056 0.000 0.828 77 P CB -0.242 31.431 31.700 -0.044 0.000 0.783 78 G N -0.507 108.264 108.800 -0.049 0.000 2.411 78 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.213 78 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.213 78 G C 1.621 176.473 174.900 -0.080 0.000 1.166 78 G CA 0.675 45.746 45.100 -0.048 0.000 0.802 78 G HN 0.270 nan 8.290 nan 0.000 0.533 79 A N 0.869 123.612 122.820 -0.129 0.000 1.873 79 A HA 0.040 4.360 4.320 -0.000 0.000 0.218 79 A C 1.814 179.299 177.584 -0.165 0.000 1.193 79 A CA 1.003 52.891 52.037 -0.248 0.000 0.629 79 A CB -0.540 18.229 19.000 -0.386 0.000 0.826 79 A HN 0.336 nan 8.150 nan 0.000 0.447 80 L N 1.232 122.381 121.223 -0.124 0.000 2.998 80 L HA 0.103 4.443 4.340 -0.000 0.000 0.234 80 L C 1.596 178.419 176.870 -0.079 0.000 1.350 80 L CA 0.158 54.939 54.840 -0.098 0.000 1.202 80 L CB -0.064 41.928 42.059 -0.112 0.000 1.583 80 L HN 0.491 nan 8.230 nan 0.000 0.456 81 S N -0.390 115.270 115.700 -0.066 0.000 2.356 81 S HA -0.071 4.399 4.470 -0.000 0.000 0.219 81 S C 2.189 176.765 174.600 -0.040 0.000 1.036 81 S CA 0.572 58.739 58.200 -0.056 0.000 0.965 81 S CB -0.131 63.039 63.200 -0.050 0.000 0.864 81 S HN 0.440 nan 8.310 nan 0.000 0.471 82 A N 1.857 124.662 122.820 -0.025 0.000 1.933 82 A HA 0.141 4.461 4.320 -0.000 0.000 0.218 82 A C 2.257 179.863 177.584 0.036 0.000 1.175 82 A CA 1.267 53.303 52.037 -0.002 0.000 0.628 82 A CB -0.829 18.174 19.000 0.006 0.000 0.814 82 A HN 0.513 nan 8.150 nan 0.000 0.444 83 L N 0.110 121.357 121.223 0.041 0.000 2.179 83 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 83 L C 2.942 179.882 176.870 0.115 0.000 1.096 83 L CA 1.203 56.115 54.840 0.120 0.000 0.779 83 L CB -0.375 41.712 42.059 0.047 0.000 0.922 83 L HN 0.582 nan 8.230 nan 0.000 0.443 84 S N -1.051 114.642 115.700 -0.011 0.000 2.383 84 S HA -0.180 4.290 4.470 -0.000 0.000 0.227 84 S C 1.545 176.134 174.600 -0.017 0.000 1.026 84 S CA 1.214 59.380 58.200 -0.057 0.000 0.981 84 S CB -0.304 62.830 63.200 -0.111 0.000 0.818 84 S HN 0.389 nan 8.310 nan 0.000 0.472 85 D N 1.068 121.463 120.400 -0.009 0.000 2.194 85 D HA 0.081 4.720 4.640 -0.000 0.000 0.204 85 D C 1.913 178.244 176.300 0.050 0.000 0.964 85 D CA 0.665 54.656 54.000 -0.015 0.000 0.846 85 D CB -0.180 40.569 40.800 -0.084 0.000 0.962 85 D HN 0.366 nan 8.370 nan 0.000 0.490 86 L N 0.615 121.885 121.223 0.079 0.000 2.056 86 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 86 L C 2.091 178.976 176.870 0.025 0.000 1.078 86 L CA 1.753 56.628 54.840 0.058 0.000 0.749 86 L CB -0.195 41.895 42.059 0.053 0.000 0.901 86 L HN -0.032 nan 8.230 nan 0.000 0.433 87 H N -0.715 118.394 119.070 0.064 0.000 2.284 87 H HA 0.061 4.617 4.556 -0.000 0.000 0.304 87 H C 2.173 177.562 175.328 0.101 0.000 1.069 87 H CA 1.492 57.612 56.048 0.119 0.000 1.327 87 H CB -0.623 29.281 29.762 0.236 0.000 1.387 87 H HN 0.451 nan 8.280 nan 0.000 0.498 88 A N -0.246 122.603 122.820 0.048 0.000 1.898 88 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 88 A C 2.033 179.594 177.584 -0.038 0.000 1.181 88 A CA 2.127 53.977 52.037 -0.312 0.000 0.620 88 A CB -0.603 17.918 19.000 -0.797 0.000 0.819 88 A HN 0.579 nan 8.150 nan 0.000 0.442 89 H N -1.785 117.248 119.070 -0.061 0.000 2.418 89 H HA 0.207 4.763 4.556 -0.000 0.000 0.300 89 H C 2.092 177.437 175.328 0.028 0.000 1.041 89 H CA 1.365 57.409 56.048 -0.008 0.000 1.364 89 H CB 0.178 29.922 29.762 -0.030 0.000 1.439 89 H HN 0.281 nan 8.280 nan 0.000 0.540 90 K N 0.069 120.562 120.400 0.155 0.000 2.214 90 K HA 0.081 4.401 4.320 -0.000 0.000 0.201 90 K C 1.544 178.172 176.600 0.047 0.000 1.049 90 K CA 0.488 56.831 56.287 0.094 0.000 0.978 90 K CB 0.364 32.915 32.500 0.085 0.000 0.842 90 K HN 0.297 nan 8.250 nan 0.000 0.474 91 L N 0.226 121.475 121.223 0.043 0.000 2.529 91 L HA 0.169 4.509 4.340 -0.000 0.000 0.223 91 L C 0.318 177.287 176.870 0.165 0.000 1.113 91 L CA -0.035 54.836 54.840 0.052 0.000 0.861 91 L CB 0.080 42.102 42.059 -0.061 0.000 1.012 91 L HN 0.108 nan 8.230 nan 0.000 0.461 92 R N 0.115 120.738 120.500 0.205 0.000 3.405 92 R HA -0.150 4.189 4.340 -0.000 0.000 0.258 92 R C -0.456 176.067 176.300 0.372 0.000 1.030 92 R CA 0.142 56.433 56.100 0.317 0.000 0.691 92 R CB -2.068 28.354 30.300 0.203 0.000 1.093 92 R HN 0.039 nan 8.270 nan 0.000 0.448 93 V N 1.161 121.281 119.914 0.343 0.000 2.540 93 V HA -0.042 4.078 4.120 -0.000 0.000 0.297 93 V C 1.130 177.399 176.094 0.292 0.000 1.024 93 V CA 0.045 62.450 62.300 0.174 0.000 1.105 93 V CB 0.785 32.572 31.823 -0.060 0.000 0.938 93 V HN 0.252 nan 8.190 nan 0.000 0.482 94 D N 6.859 127.382 120.400 0.205 0.000 2.493 94 D HA 0.023 4.663 4.640 -0.000 0.000 0.240 94 D C -1.324 175.089 176.300 0.188 0.000 1.142 94 D CA -1.354 52.719 54.000 0.122 0.000 0.872 94 D CB 1.688 42.569 40.800 0.135 0.000 1.173 94 D HN 0.266 nan 8.370 nan 0.000 0.467 95 P HA -0.206 nan 4.420 nan 0.000 0.218 95 P C 1.467 178.910 177.300 0.238 0.000 1.154 95 P CA 0.916 64.174 63.100 0.264 0.000 0.872 95 P CB 0.234 31.992 31.700 0.096 0.000 0.790 96 V N -0.311 119.663 119.914 0.100 0.000 2.490 96 V HA -0.247 3.873 4.120 -0.000 0.000 0.250 96 V C 2.002 178.086 176.094 -0.018 0.000 1.061 96 V CA 1.964 64.282 62.300 0.029 0.000 1.064 96 V CB -1.339 30.481 31.823 -0.006 0.000 0.670 96 V HN 0.147 nan 8.190 nan 0.000 0.461 97 N N 0.352 119.028 118.700 -0.040 0.000 2.166 97 N HA -0.132 4.607 4.740 -0.000 0.000 0.186 97 N C 1.618 176.988 175.510 -0.233 0.000 1.019 97 N CA 1.492 54.437 53.050 -0.176 0.000 0.856 97 N CB -0.513 37.804 38.487 -0.283 0.000 0.993 97 N HN 0.515 nan 8.380 nan 0.000 0.426 98 F N 1.606 121.513 119.950 -0.072 0.000 2.186 98 F HA -0.006 4.521 4.527 -0.000 0.000 0.299 98 F C 2.138 177.886 175.800 -0.087 0.000 1.090 98 F CA 0.884 58.837 58.000 -0.077 0.000 1.307 98 F CB -0.111 38.848 39.000 -0.069 0.000 1.019 98 F HN -0.026 nan 8.300 nan 0.000 0.489 99 K N 0.278 120.729 120.400 0.086 0.000 2.148 99 K HA -0.091 4.228 4.320 -0.000 0.000 0.204 99 K C 1.999 178.560 176.600 -0.064 0.000 1.050 99 K CA 1.109 57.400 56.287 0.008 0.000 0.942 99 K CB -0.411 32.077 32.500 -0.021 0.000 0.724 99 K HN 0.339 nan 8.250 nan 0.000 0.446 100 L N 0.531 121.640 121.223 -0.190 0.000 2.044 100 L HA -0.157 4.183 4.340 -0.000 0.000 0.205 100 L C 2.461 179.245 176.870 -0.143 0.000 1.075 100 L CA 0.464 55.090 54.840 -0.356 0.000 0.747 100 L CB -0.516 41.128 42.059 -0.691 0.000 0.903 100 L HN 0.110 nan 8.230 nan 0.000 0.435 101 L N -0.160 120.991 121.223 -0.120 0.000 2.012 101 L HA -0.186 4.153 4.340 -0.000 0.000 0.210 101 L C 2.644 179.506 176.870 -0.013 0.000 1.073 101 L CA 1.821 56.614 54.840 -0.078 0.000 0.748 101 L CB -0.641 41.350 42.059 -0.113 0.000 0.891 101 L HN 0.099 nan 8.230 nan 0.000 0.431 102 S N -1.080 114.628 115.700 0.013 0.000 2.365 102 S HA -0.310 4.160 4.470 -0.000 0.000 0.225 102 S C 1.963 176.616 174.600 0.087 0.000 1.039 102 S CA 1.494 59.719 58.200 0.042 0.000 1.033 102 S CB -0.820 62.404 63.200 0.041 0.000 0.887 102 S HN 0.708 nan 8.310 nan 0.000 0.447 103 H N 0.329 119.411 119.070 0.019 0.000 2.319 103 H HA -0.155 4.401 4.556 0.000 0.000 0.297 103 H C 2.003 177.371 175.328 0.067 0.000 1.097 103 H CA 1.958 58.041 56.048 0.059 0.000 1.285 103 H CB -0.398 29.388 29.762 0.041 0.000 1.368 103 H HN 0.429 nan 8.280 nan 0.000 0.495 104 C N 0.640 119.888 119.300 -0.086 0.000 2.432 104 C HA -0.023 4.437 4.460 -0.000 0.000 0.282 104 C C 3.083 178.020 174.990 -0.087 0.000 1.388 104 C CA 0.199 59.145 59.018 -0.121 0.000 1.777 104 C CB -1.019 26.718 27.740 -0.006 0.000 1.882 104 C HN 0.488 nan 8.230 nan 0.000 0.520 105 L N -0.283 120.928 121.223 -0.020 0.000 2.072 105 L HA -0.100 4.240 4.340 -0.000 0.000 0.205 105 L C 2.441 179.329 176.870 0.029 0.000 1.079 105 L CA 0.922 55.789 54.840 0.046 0.000 0.752 105 L CB -0.421 41.711 42.059 0.121 0.000 0.906 105 L HN 0.223 nan 8.230 nan 0.000 0.436 106 L N -0.974 120.264 121.223 0.024 0.000 2.056 106 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 106 L C 2.414 179.104 176.870 -0.300 0.000 1.078 106 L CA 1.423 56.271 54.840 0.013 0.000 0.749 106 L CB -0.861 41.304 42.059 0.176 0.000 0.901 106 L HN -0.008 nan 8.230 nan 0.000 0.433 107 V N -0.906 118.831 119.914 -0.295 0.000 2.343 107 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 107 V C 2.432 178.359 176.094 -0.278 0.000 1.051 107 V CA 2.097 64.208 62.300 -0.315 0.000 1.036 107 V CB -0.860 30.784 31.823 -0.298 0.000 0.654 107 V HN 0.472 nan 8.190 nan 0.000 0.451 108 T N 0.510 114.942 114.554 -0.202 0.000 2.720 108 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 108 T C 1.836 176.383 174.700 -0.256 0.000 1.037 108 T CA 1.523 63.521 62.100 -0.171 0.000 1.144 108 T CB -0.262 68.526 68.868 -0.133 0.000 0.864 108 T HN 0.315 nan 8.240 nan 0.000 0.444 109 L N 0.479 121.538 121.223 -0.272 0.000 2.109 109 L HA 0.055 4.395 4.340 -0.000 0.000 0.207 109 L C 3.064 179.702 176.870 -0.386 0.000 1.086 109 L CA 0.895 55.615 54.840 -0.200 0.000 0.760 109 L CB -0.693 41.376 42.059 0.016 0.000 0.910 109 L HN 0.234 nan 8.230 nan 0.000 0.437 110 A N 0.445 122.774 122.820 -0.819 0.000 1.877 110 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 110 A C 2.573 179.937 177.584 -0.367 0.000 1.186 110 A CA 1.720 53.276 52.037 -0.801 0.000 0.620 110 A CB -0.688 17.788 19.000 -0.874 0.000 0.822 110 A HN 0.369 nan 8.150 nan 0.000 0.443 111 A N -0.746 121.871 122.820 -0.338 0.000 1.883 111 A HA -0.206 4.113 4.320 -0.000 0.000 0.217 111 A C 1.945 179.269 177.584 -0.433 0.000 1.186 111 A CA 2.023 53.862 52.037 -0.328 0.000 0.624 111 A CB -0.882 17.933 19.000 -0.308 0.000 0.822 111 A HN 0.683 nan 8.150 nan 0.000 0.444 112 H N -1.818 117.011 119.070 -0.402 0.000 2.548 112 H HA 0.129 4.685 4.556 -0.000 0.000 0.265 112 H C -0.089 174.830 175.328 -0.681 0.000 0.969 112 H CA 0.944 56.671 56.048 -0.536 0.000 1.155 112 H CB 0.242 29.581 29.762 -0.706 0.000 1.394 112 H HN 0.582 nan 8.280 nan 0.000 0.570 113 H N -0.729 118.336 119.070 -0.008 0.000 2.712 113 H HA 0.102 4.657 4.556 -0.000 0.000 0.226 113 H C -1.938 173.413 175.328 0.038 0.000 1.422 113 H CA -1.400 54.670 56.048 0.037 0.000 1.270 113 H CB 0.898 30.707 29.762 0.078 0.000 1.891 113 H HN 0.306 nan 8.280 nan 0.000 0.518 114 P HA -0.206 nan 4.420 nan 0.000 0.216 114 P C 0.751 178.119 177.300 0.113 0.000 1.150 114 P CA 1.488 64.621 63.100 0.055 0.000 0.843 114 P CB 0.386 32.087 31.700 0.001 0.000 0.787 115 D N 0.595 121.057 120.400 0.104 0.000 2.116 115 D HA -0.218 4.422 4.640 -0.000 0.000 0.193 115 D C 1.269 177.638 176.300 0.114 0.000 0.998 115 D CA 1.613 55.671 54.000 0.097 0.000 0.836 115 D CB -1.221 39.631 40.800 0.086 0.000 0.951 115 D HN 0.164 nan 8.370 nan 0.000 0.449 116 D N -1.357 119.137 120.400 0.156 0.000 2.305 116 D HA 0.029 4.669 4.640 -0.000 0.000 0.206 116 D C -0.029 176.386 176.300 0.192 0.000 0.974 116 D CA 0.185 54.275 54.000 0.150 0.000 0.871 116 D CB -0.133 40.747 40.800 0.134 0.000 0.947 116 D HN 0.148 nan 8.370 nan 0.000 0.516 117 F N 2.435 122.424 119.950 0.065 0.000 2.626 117 F HA 0.173 4.700 4.527 -0.000 0.000 0.353 117 F C 0.377 176.214 175.800 0.062 0.000 1.230 117 F CA -1.017 57.017 58.000 0.057 0.000 1.298 117 F CB -0.720 38.294 39.000 0.024 0.000 1.670 117 F HN -0.145 nan 8.300 nan 0.000 0.633 118 N N 2.303 121.013 118.700 0.018 0.000 2.434 118 N HA 0.346 5.086 4.740 -0.000 0.000 0.266 118 N C -2.212 173.272 175.510 -0.043 0.000 1.223 118 N CA -1.958 51.104 53.050 0.021 0.000 0.972 118 N CB -0.007 38.492 38.487 0.019 0.000 1.207 118 N HN -0.014 nan 8.380 nan 0.000 0.525 119 P HA -0.086 nan 4.420 nan 0.000 0.218 119 P C 0.613 177.884 177.300 -0.048 0.000 1.148 119 P CA 1.383 64.486 63.100 0.003 0.000 0.822 119 P CB 0.138 31.847 31.700 0.016 0.000 0.784 120 S N -1.095 114.575 115.700 -0.049 0.000 2.377 120 S HA -0.059 4.411 4.470 -0.000 0.000 0.223 120 S C 1.997 176.555 174.600 -0.069 0.000 1.030 120 S CA 0.791 58.960 58.200 -0.051 0.000 0.970 120 S CB -1.109 62.071 63.200 -0.033 0.000 0.830 120 S HN -0.045 nan 8.310 nan 0.000 0.473 121 V N 1.989 121.845 119.914 -0.097 0.000 2.282 121 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 121 V C 2.236 178.208 176.094 -0.204 0.000 1.057 121 V CA 2.207 64.432 62.300 -0.125 0.000 1.032 121 V CB -0.862 30.875 31.823 -0.144 0.000 0.645 121 V HN 0.645 nan 8.190 nan 0.000 0.447 122 H N -0.046 118.699 119.070 -0.542 0.000 2.319 122 H HA -0.197 4.360 4.556 0.001 0.000 0.299 122 H C 2.265 177.479 175.328 -0.191 0.000 1.092 122 H CA 1.410 57.096 56.048 -0.602 0.000 1.302 122 H CB 0.089 29.511 29.762 -0.568 0.000 1.373 122 H HN 0.437 nan 8.280 nan 0.000 0.497 123 A N 0.042 122.803 122.820 -0.099 0.000 1.902 123 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 123 A C 2.573 180.150 177.584 -0.011 0.000 1.181 123 A CA 1.741 53.723 52.037 -0.091 0.000 0.623 123 A CB -0.600 18.348 19.000 -0.086 0.000 0.818 123 A HN 0.487 nan 8.150 nan 0.000 0.443 124 S N -0.205 115.496 115.700 0.002 0.000 2.371 124 S HA -0.015 4.455 4.470 -0.000 0.000 0.224 124 S C 1.787 176.453 174.600 0.110 0.000 1.029 124 S CA 1.184 59.407 58.200 0.037 0.000 0.978 124 S CB -0.388 62.818 63.200 0.011 0.000 0.833 124 S HN 0.483 nan 8.310 nan 0.000 0.466 125 L N 1.117 122.422 121.223 0.137 0.000 2.201 125 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 125 L C 2.302 179.314 176.870 0.237 0.000 1.105 125 L CA 1.177 56.172 54.840 0.258 0.000 0.775 125 L CB -0.374 41.853 42.059 0.279 0.000 0.913 125 L HN 0.270 nan 8.230 nan 0.000 0.440 126 D N 0.095 120.603 120.400 0.180 0.000 2.091 126 D HA -0.174 4.466 4.640 -0.000 0.000 0.199 126 D C 2.140 178.487 176.300 0.079 0.000 0.980 126 D CA 1.301 55.380 54.000 0.132 0.000 0.831 126 D CB 0.194 41.054 40.800 0.100 0.000 0.987 126 D HN 0.070 nan 8.370 nan 0.000 0.460 127 K N -0.558 119.886 120.400 0.074 0.000 2.063 127 K HA -0.152 4.167 4.320 -0.000 0.000 0.208 127 K C 2.105 178.771 176.600 0.109 0.000 1.048 127 K CA 0.963 57.288 56.287 0.063 0.000 0.928 127 K CB -0.403 32.131 32.500 0.056 0.000 0.713 127 K HN 0.190 nan 8.250 nan 0.000 0.442 128 F N 1.991 121.931 119.950 -0.016 0.000 2.126 128 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 128 F C 1.666 177.437 175.800 -0.047 0.000 1.096 128 F CA 1.381 59.357 58.000 -0.040 0.000 1.255 128 F CB -0.360 38.611 39.000 -0.049 0.000 0.997 128 F HN -0.112 nan 8.300 nan 0.000 0.479 129 L N -0.448 120.607 121.223 -0.280 0.000 2.240 129 L HA -0.010 4.330 4.340 -0.000 0.000 0.211 129 L C 2.663 179.394 176.870 -0.232 0.000 1.106 129 L CA 0.777 55.372 54.840 -0.409 0.000 0.793 129 L CB -0.964 40.975 42.059 -0.199 0.000 0.927 129 L HN 0.213 nan 8.230 nan 0.000 0.446 130 A N 0.742 123.490 122.820 -0.120 0.000 1.897 130 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 130 A C 2.035 179.551 177.584 -0.114 0.000 1.181 130 A CA 1.470 53.456 52.037 -0.085 0.000 0.620 130 A CB -0.423 18.555 19.000 -0.036 0.000 0.821 130 A HN 0.488 nan 8.150 nan 0.000 0.443 131 N N 0.491 119.129 118.700 -0.103 0.000 2.216 131 N HA -0.103 4.637 4.740 -0.000 0.000 0.183 131 N C 1.696 177.111 175.510 -0.160 0.000 1.017 131 N CA 1.515 54.510 53.050 -0.092 0.000 0.861 131 N CB -0.560 37.916 38.487 -0.017 0.000 0.986 131 N HN 0.260 nan 8.380 nan 0.000 0.428 132 V N 1.700 121.450 119.914 -0.272 0.000 2.332 132 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 132 V C 2.410 178.319 176.094 -0.309 0.000 1.055 132 V CA 1.644 63.750 62.300 -0.324 0.000 1.038 132 V CB -0.643 30.874 31.823 -0.510 0.000 0.651 132 V HN 0.285 nan 8.190 nan 0.000 0.450 133 S N -0.509 115.014 115.700 -0.295 0.000 2.368 133 S HA -0.187 4.283 4.470 -0.000 0.000 0.224 133 S C 2.074 176.431 174.600 -0.406 0.000 1.029 133 S CA 1.826 59.792 58.200 -0.390 0.000 0.988 133 S CB -0.400 62.676 63.200 -0.207 0.000 0.838 133 S HN 0.692 nan 8.310 nan 0.000 0.462 134 T N 2.139 116.544 114.554 -0.247 0.000 2.788 134 T HA -0.064 4.286 4.350 -0.000 0.000 0.268 134 T C 1.917 176.496 174.700 -0.201 0.000 1.044 134 T CA 1.178 63.166 62.100 -0.187 0.000 1.139 134 T CB -0.390 68.406 68.868 -0.119 0.000 0.867 134 T HN 0.189 nan 8.240 nan 0.000 0.454 135 V N 1.326 121.115 119.914 -0.209 0.000 2.270 135 V HA -0.096 4.024 4.120 -0.000 0.000 0.245 135 V C 2.452 178.394 176.094 -0.253 0.000 1.043 135 V CA 1.495 63.681 62.300 -0.189 0.000 1.014 135 V CB -0.668 31.057 31.823 -0.164 0.000 0.645 135 V HN 0.394 nan 8.190 nan 0.000 0.447 136 L N 0.708 121.708 121.223 -0.370 0.000 2.191 136 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 136 L C 2.415 179.005 176.870 -0.467 0.000 1.103 136 L CA 1.956 56.523 54.840 -0.456 0.000 0.769 136 L CB -0.847 40.804 42.059 -0.681 0.000 0.908 136 L HN 0.573 nan 8.230 nan 0.000 0.438 137 T N -4.458 109.805 114.554 -0.486 0.000 3.129 137 T HA -0.002 4.348 4.350 -0.000 0.000 0.251 137 T C 1.850 176.439 174.700 -0.185 0.000 1.117 137 T CA 0.467 62.405 62.100 -0.270 0.000 1.034 137 T CB -0.166 68.604 68.868 -0.164 0.000 0.968 137 T HN 0.370 nan 8.240 nan 0.000 0.526 138 S N 1.551 117.130 115.700 -0.201 0.000 2.419 138 S HA -0.078 4.392 4.470 -0.000 0.000 0.233 138 S C 1.771 176.290 174.600 -0.136 0.000 1.016 138 S CA 0.449 58.569 58.200 -0.133 0.000 0.974 138 S CB -0.386 62.742 63.200 -0.120 0.000 0.786 138 S HN 0.308 nan 8.310 nan 0.000 0.492 139 K N 0.488 120.746 120.400 -0.236 0.000 2.439 139 K HA 0.168 4.488 4.320 -0.000 0.000 0.197 139 K C 1.137 177.655 176.600 -0.136 0.000 1.041 139 K CA 0.688 56.864 56.287 -0.185 0.000 0.970 139 K CB -0.580 31.799 32.500 -0.202 0.000 0.773 139 K HN 0.556 nan 8.250 nan 0.000 0.479 140 Y N -0.160 120.145 120.300 0.009 0.000 2.365 140 Y HA 0.097 4.646 4.550 -0.000 0.000 0.293 140 Y C 0.970 176.871 175.900 0.001 0.000 1.119 140 Y CA 0.385 58.491 58.100 0.010 0.000 1.203 140 Y CB 0.128 38.593 38.460 0.008 0.000 1.026 140 Y HN -0.168 nan 8.280 nan 0.000 0.549 141 R N 0.000 120.581 120.500 0.135 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.143 56.100 0.072 0.000 0.921 141 R CB 0.000 30.338 30.300 0.064 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535