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 2gzb_1_A DATA FIRST_RESID -1 DATA SEQUENCE HMSVILDTKG EPVSNAADAY YLVPVSHGEG GLALAKVGNE AEPKAVVLDP DATA SEQUENCE HHRPGLTVRF ETPLAIAIIT ESFFLNIKFV PSSSDSEVWD VSKQYPIGLA DATA SEQUENCE VKVTDTKSFV GPFRVEKEGE GYKIVYYPDR GQTGLDIGLV HRNDKYYLAA DATA SEQUENCE TEGEPFVFKI RKAT 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.272 175.328 -0.093 0.000 0.993 -1 H CA 0.000 56.012 56.048 -0.060 0.000 1.023 -1 H CB 0.000 29.734 29.762 -0.046 0.000 1.292 0 M N -1.772 117.837 119.600 0.016 0.000 2.414 0 M HA 0.435 4.930 4.480 0.024 0.000 0.393 0 M C -0.637 175.584 176.300 -0.131 0.000 1.055 0 M CA -0.312 54.940 55.300 -0.080 0.000 0.937 0 M CB 0.845 33.416 32.600 -0.050 0.000 1.631 0 M HN -0.046 nan 8.290 nan 0.000 0.567 1 S N 1.883 117.519 115.700 -0.107 0.000 2.576 1 S HA 0.370 4.854 4.470 0.024 0.000 0.276 1 S C 0.516 175.007 174.600 -0.182 0.000 1.339 1 S CA -0.520 57.610 58.200 -0.115 0.000 1.039 1 S CB 1.633 64.785 63.200 -0.079 0.000 0.902 1 S HN 0.285 nan 8.310 nan 0.000 0.516 2 V N 3.601 123.415 119.914 -0.168 0.000 2.673 2 V HA 0.021 4.156 4.120 0.024 0.000 0.303 2 V C 0.376 176.358 176.094 -0.186 0.000 1.046 2 V CA 0.288 62.467 62.300 -0.201 0.000 1.126 2 V CB -0.092 31.650 31.823 -0.135 0.000 0.934 2 V HN 0.626 nan 8.190 nan 0.000 0.487 3 I N 5.801 126.196 120.570 -0.292 0.000 2.395 3 I HA 0.295 4.480 4.170 0.024 0.000 0.289 3 I C -0.092 175.833 176.117 -0.320 0.000 1.023 3 I CA 0.076 61.132 61.300 -0.407 0.000 1.350 3 I CB 0.693 38.276 38.000 -0.694 0.000 1.409 3 I HN 0.375 nan 8.210 nan 0.000 0.507 4 L N 5.632 126.744 121.223 -0.185 0.000 2.329 4 L HA 0.402 4.756 4.340 0.024 0.000 0.279 4 L C -0.291 176.548 176.870 -0.052 0.000 1.014 4 L CA -1.078 53.717 54.840 -0.075 0.000 0.814 4 L CB 1.560 43.631 42.059 0.020 0.000 1.257 4 L HN 0.595 nan 8.230 nan 0.000 0.424 5 D N -0.702 119.684 120.400 -0.022 0.000 2.414 5 D HA 0.022 4.676 4.640 0.024 0.000 0.259 5 D C 1.155 177.515 176.300 0.099 0.000 1.269 5 D CA -0.169 53.870 54.000 0.066 0.000 1.028 5 D CB 0.405 41.320 40.800 0.192 0.000 1.093 5 D HN 0.654 nan 8.370 nan 0.000 0.545 6 T N -3.976 110.655 114.554 0.128 0.000 3.113 6 T HA -0.110 4.255 4.350 0.024 0.000 0.263 6 T C 1.271 176.014 174.700 0.071 0.000 1.143 6 T CA 0.800 62.959 62.100 0.098 0.000 1.090 6 T CB -0.281 68.650 68.868 0.105 0.000 0.922 6 T HN 0.499 nan 8.240 nan 0.000 0.521 7 K N 0.659 121.104 120.400 0.076 0.000 2.374 7 K HA 0.300 4.635 4.320 0.024 0.000 0.196 7 K C 1.363 177.988 176.600 0.042 0.000 1.023 7 K CA 0.505 56.825 56.287 0.055 0.000 1.103 7 K CB -0.269 32.267 32.500 0.060 0.000 0.848 7 K HN 0.485 nan 8.250 nan 0.000 0.528 8 G N 1.452 110.277 108.800 0.043 0.000 2.141 8 G HA2 -0.218 3.756 3.960 0.024 0.000 0.231 8 G HA3 -0.218 3.756 3.960 0.024 0.000 0.231 8 G C -0.610 174.302 174.900 0.020 0.000 0.984 8 G CA -0.028 45.088 45.100 0.025 0.000 0.660 8 G HN 0.445 nan 8.290 nan 0.000 0.525 9 E N 0.767 120.987 120.200 0.032 0.000 2.231 9 E HA 0.421 4.785 4.350 0.024 0.000 0.277 9 E C -2.496 174.110 176.600 0.010 0.000 0.999 9 E CA -2.137 54.281 56.400 0.029 0.000 0.827 9 E CB 1.439 31.171 29.700 0.053 0.000 1.101 9 E HN 0.086 nan 8.360 nan 0.000 0.393 10 P HA -0.064 nan 4.420 nan 0.000 0.265 10 P C -0.695 176.575 177.300 -0.050 0.000 1.193 10 P CA 0.054 63.123 63.100 -0.052 0.000 0.765 10 P CB 0.468 32.147 31.700 -0.035 0.000 0.823 11 V N 3.868 123.678 119.914 -0.173 0.000 2.637 11 V HA 0.028 4.162 4.120 0.024 0.000 0.296 11 V C 0.750 176.785 176.094 -0.098 0.000 1.046 11 V CA 0.300 62.447 62.300 -0.255 0.000 1.066 11 V CB 0.620 32.072 31.823 -0.620 0.000 0.968 11 V HN 0.561 nan 8.190 nan 0.000 0.483 12 S N 3.699 119.458 115.700 0.100 0.000 2.576 12 S HA 0.117 4.601 4.470 0.024 0.000 0.276 12 S C 0.244 174.920 174.600 0.127 0.000 1.339 12 S CA -0.298 57.985 58.200 0.139 0.000 1.039 12 S CB 0.267 63.600 63.200 0.221 0.000 0.902 12 S HN 0.812 nan 8.310 nan 0.000 0.516 13 N N 1.248 120.008 118.700 0.101 0.000 2.422 13 N HA 0.374 5.128 4.740 0.024 0.000 0.264 13 N C 0.239 175.797 175.510 0.081 0.000 1.063 13 N CA 0.429 53.539 53.050 0.100 0.000 0.959 13 N CB 0.383 38.919 38.487 0.081 0.000 1.087 13 N HN 0.815 nan 8.380 nan 0.000 0.483 14 A N 1.587 124.453 122.820 0.078 0.000 2.822 14 A HA 0.089 4.424 4.320 0.024 0.000 0.287 14 A C 0.126 177.734 177.584 0.040 0.000 1.479 14 A CA 1.308 53.368 52.037 0.039 0.000 0.779 14 A CB -1.993 17.016 19.000 0.016 0.000 1.022 14 A HN 1.252 nan 8.150 nan 0.000 0.532 15 A N -1.239 121.622 122.820 0.068 0.000 2.599 15 A HA 0.712 5.046 4.320 0.024 0.000 0.290 15 A C -0.060 177.568 177.584 0.074 0.000 1.101 15 A CA 0.356 52.425 52.037 0.053 0.000 0.674 15 A CB 0.642 19.674 19.000 0.053 0.000 1.277 15 A HN 1.415 nan 8.150 nan 0.000 0.419 16 D N -1.458 118.939 120.400 -0.004 0.000 4.556 16 D HA 0.131 4.785 4.640 0.024 0.000 0.303 16 D C -0.120 176.064 176.300 -0.194 0.000 2.368 16 D CA 1.587 55.518 54.000 -0.115 0.000 1.145 16 D CB -0.799 39.920 40.800 -0.136 0.000 1.097 16 D HN 1.983 nan 8.370 nan 0.000 1.280 17 A N -0.305 122.226 122.820 -0.482 0.000 2.574 17 A HA 0.706 5.040 4.320 0.024 0.000 0.297 17 A C -1.823 175.329 177.584 -0.719 0.000 1.062 17 A CA -0.597 51.198 52.037 -0.404 0.000 0.686 17 A CB 1.584 20.402 19.000 -0.304 0.000 1.285 17 A HN 0.400 nan 8.150 nan 0.000 0.403 18 Y N -0.329 119.841 120.300 -0.218 0.000 2.492 18 Y HA 0.588 5.151 4.550 0.022 0.000 0.346 18 Y C -0.885 174.869 175.900 -0.244 0.000 0.997 18 Y CA -0.545 57.470 58.100 -0.141 0.000 1.025 18 Y CB 1.797 40.287 38.460 0.050 0.000 1.263 18 Y HN 0.655 nan 8.280 nan 0.000 0.454 19 Y N 2.297 122.716 120.300 0.199 0.000 2.320 19 Y HA 0.507 5.071 4.550 0.023 0.000 0.324 19 Y C -0.184 175.821 175.900 0.174 0.000 1.190 19 Y CA -0.911 57.282 58.100 0.155 0.000 1.215 19 Y CB 0.873 39.408 38.460 0.125 0.000 1.221 19 Y HN 0.324 nan 8.280 nan 0.000 0.486 20 L N 4.085 125.474 121.223 0.276 0.000 2.297 20 L HA 0.395 4.749 4.340 0.024 0.000 0.277 20 L C -1.068 175.981 176.870 0.298 0.000 1.040 20 L CA -0.773 54.154 54.840 0.143 0.000 0.867 20 L CB 0.434 42.356 42.059 -0.229 0.000 1.244 20 L HN 0.333 nan 8.230 nan 0.000 0.433 21 V N 4.368 124.479 119.914 0.328 0.000 2.385 21 V HA 0.249 4.384 4.120 0.024 0.000 0.269 21 V C -1.994 174.273 176.094 0.289 0.000 1.043 21 V CA -1.848 60.613 62.300 0.267 0.000 0.906 21 V CB 0.971 32.905 31.823 0.185 0.000 0.995 21 V HN 0.524 nan 8.190 nan 0.000 0.467 22 P HA 0.006 nan 4.420 nan 0.000 0.264 22 P C 0.655 178.040 177.300 0.142 0.000 1.183 22 P CA 0.402 63.709 63.100 0.345 0.000 0.763 22 P CB 0.937 32.788 31.700 0.251 0.000 0.807 23 V N 1.407 121.360 119.914 0.065 0.000 3.013 23 V HA -0.020 4.114 4.120 0.024 0.000 0.238 23 V C 1.458 177.507 176.094 -0.075 0.000 1.161 23 V CA 1.626 63.911 62.300 -0.025 0.000 1.170 23 V CB -0.507 31.270 31.823 -0.077 0.000 0.917 23 V HN 0.527 nan 8.190 nan 0.000 0.478 24 S N 2.451 118.064 115.700 -0.144 0.000 2.288 24 S HA 0.023 4.507 4.470 0.024 0.000 0.174 24 S C 0.973 175.430 174.600 -0.238 0.000 1.328 24 S CA 0.818 58.825 58.200 -0.321 0.000 2.112 24 S CB -1.106 61.657 63.200 -0.727 0.000 0.609 24 S HN 0.915 nan 8.310 nan 0.000 0.358 25 H N 0.222 119.322 119.070 0.051 0.000 2.649 25 H HA 0.650 5.192 4.556 -0.024 0.000 0.337 25 H C 0.515 175.730 175.328 -0.188 0.000 1.282 25 H CA -0.773 55.246 56.048 -0.048 0.000 1.333 25 H CB 0.521 30.276 29.762 -0.011 0.000 1.787 25 H HN 1.106 nan 8.280 nan 0.000 0.632 26 G N 0.242 108.824 108.800 -0.365 0.000 2.895 26 G HA2 -0.038 3.937 3.960 0.024 0.000 0.686 26 G HA3 -0.038 3.937 3.960 0.024 0.000 0.686 26 G C -1.116 173.415 174.900 -0.614 0.000 1.108 26 G CA -0.316 44.166 45.100 -1.030 0.000 0.761 26 G HN 0.886 nan 8.290 nan 0.000 0.611 27 E N 0.248 120.042 120.200 -0.676 0.000 2.275 27 E HA 0.754 5.118 4.350 0.024 0.000 0.270 27 E C 0.405 176.958 176.600 -0.077 0.000 0.882 27 E CA 0.922 57.202 56.400 -0.200 0.000 0.758 27 E CB 1.615 31.284 29.700 -0.051 0.000 1.195 27 E HN 2.406 nan 8.360 nan 0.000 0.419 28 G N 1.521 110.298 108.800 -0.038 0.000 2.371 28 G HA2 0.327 4.301 3.960 0.024 0.000 0.663 28 G HA3 0.327 4.301 3.960 0.024 0.000 0.663 28 G C -0.247 174.675 174.900 0.037 0.000 1.311 28 G CA -0.510 44.590 45.100 0.001 0.000 0.985 28 G HN 0.747 nan 8.290 nan 0.000 0.566 29 G N -1.224 107.616 108.800 0.067 0.000 2.477 29 G HA2 0.661 4.635 3.960 0.024 0.000 0.304 29 G HA3 0.661 4.635 3.960 0.024 0.000 0.304 29 G C 0.378 175.344 174.900 0.109 0.000 1.175 29 G CA -0.807 44.359 45.100 0.110 0.000 0.907 29 G HN 0.876 nan 8.290 nan 0.000 0.509 30 L N 0.519 121.831 121.223 0.148 0.000 2.485 30 L HA 0.415 4.769 4.340 0.024 0.000 0.275 30 L C 0.781 177.651 176.870 -0.001 0.000 1.207 30 L CA 0.334 55.256 54.840 0.137 0.000 0.855 30 L CB 0.790 43.043 42.059 0.323 0.000 1.114 30 L HN 0.695 nan 8.230 nan 0.000 0.485 31 A N 4.001 126.777 122.820 -0.073 0.000 2.610 31 A HA 0.697 5.032 4.320 0.024 0.000 0.291 31 A C -1.359 176.102 177.584 -0.205 0.000 1.086 31 A CA -0.659 51.248 52.037 -0.216 0.000 0.677 31 A CB 1.156 20.077 19.000 -0.130 0.000 1.278 31 A HN 0.525 nan 8.150 nan 0.000 0.414 32 L N 0.708 121.778 121.223 -0.255 0.000 2.322 32 L HA 0.758 5.112 4.340 0.024 0.000 0.279 32 L C 0.417 177.214 176.870 -0.121 0.000 1.036 32 L CA -0.419 54.328 54.840 -0.155 0.000 0.807 32 L CB 1.728 43.710 42.059 -0.128 0.000 1.226 32 L HN 0.971 nan 8.230 nan 0.000 0.433 33 A N 3.118 125.884 122.820 -0.091 0.000 2.498 33 A HA 0.609 4.943 4.320 0.024 0.000 0.298 33 A C -0.993 176.615 177.584 0.040 0.000 1.075 33 A CA -0.827 51.181 52.037 -0.049 0.000 0.714 33 A CB 1.425 20.329 19.000 -0.161 0.000 1.299 33 A HN 0.666 nan 8.150 nan 0.000 0.407 34 K N 0.277 120.716 120.400 0.064 0.000 2.295 34 K HA 0.484 4.818 4.320 0.024 0.000 0.270 34 K C -0.914 175.776 176.600 0.151 0.000 1.011 34 K CA -0.047 56.289 56.287 0.082 0.000 0.953 34 K CB 1.024 33.557 32.500 0.055 0.000 0.956 34 K HN 0.347 nan 8.250 nan 0.000 0.477 35 V N 2.065 122.040 119.914 0.102 0.000 2.709 35 V HA 0.422 4.556 4.120 0.024 0.000 0.308 35 V C 0.706 176.803 176.094 0.006 0.000 1.062 35 V CA 0.076 62.403 62.300 0.045 0.000 0.901 35 V CB 1.234 33.063 31.823 0.011 0.000 1.003 35 V HN 1.137 nan 8.190 nan 0.000 0.425 36 G N 4.707 113.491 108.800 -0.026 0.000 2.622 36 G HA2 -0.317 3.657 3.960 0.024 0.000 0.307 36 G HA3 -0.317 3.657 3.960 0.024 0.000 0.307 36 G C 0.574 175.488 174.900 0.024 0.000 1.226 36 G CA 0.862 45.969 45.100 0.012 0.000 0.997 36 G HN 0.688 nan 8.290 nan 0.000 0.551 37 N N 2.271 120.990 118.700 0.031 0.000 2.230 37 N HA 0.167 4.921 4.740 0.024 0.000 0.202 37 N C 0.352 175.874 175.510 0.019 0.000 1.119 37 N CA 0.429 53.493 53.050 0.022 0.000 0.851 37 N CB 0.273 38.771 38.487 0.018 0.000 0.990 37 N HN 0.665 nan 8.380 nan 0.000 0.497 38 E N 0.197 120.411 120.200 0.023 0.000 2.417 38 E HA 0.057 4.421 4.350 0.024 0.000 0.261 38 E C 0.572 177.184 176.600 0.021 0.000 1.000 38 E CA -0.176 56.238 56.400 0.023 0.000 0.919 38 E CB 0.894 30.610 29.700 0.027 0.000 0.955 38 E HN 0.200 nan 8.360 nan 0.000 0.455 39 A N 4.613 127.444 122.820 0.017 0.000 2.016 39 A HA -0.060 4.274 4.320 0.024 0.000 0.217 39 A C 0.524 178.116 177.584 0.014 0.000 1.162 39 A CA 0.811 52.856 52.037 0.014 0.000 0.662 39 A CB 0.315 19.321 19.000 0.011 0.000 0.812 39 A HN 0.459 nan 8.150 nan 0.000 0.450 40 E N 0.629 120.838 120.200 0.015 0.000 2.183 40 E HA 0.352 4.716 4.350 0.024 0.000 0.271 40 E C -2.898 173.711 176.600 0.016 0.000 0.919 40 E CA -2.767 53.640 56.400 0.013 0.000 0.781 40 E CB 1.142 30.850 29.700 0.013 0.000 1.140 40 E HN 0.123 nan 8.360 nan 0.000 0.402 41 P HA 0.109 nan 4.420 nan 0.000 0.270 41 P C -0.015 177.290 177.300 0.008 0.000 1.242 41 P CA -0.069 63.035 63.100 0.007 0.000 0.768 41 P CB 0.697 32.389 31.700 -0.014 0.000 0.820 42 K N 0.999 121.412 120.400 0.021 0.000 2.521 42 K HA 0.257 4.591 4.320 0.024 0.000 0.213 42 K C 0.674 177.280 176.600 0.011 0.000 1.223 42 K CA -0.204 56.098 56.287 0.025 0.000 1.013 42 K CB 1.056 33.575 32.500 0.032 0.000 1.017 42 K HN 0.427 nan 8.250 nan 0.000 0.591 43 A N 1.674 124.505 122.820 0.019 0.000 2.327 43 A HA 0.484 4.818 4.320 0.024 0.000 0.283 43 A C 0.142 177.677 177.584 -0.081 0.000 1.127 43 A CA -0.363 51.682 52.037 0.013 0.000 0.810 43 A CB 0.656 19.766 19.000 0.184 0.000 1.066 43 A HN -0.052 nan 8.150 nan 0.000 0.492 44 V N 3.485 123.289 119.914 -0.184 0.000 2.432 44 V HA 0.462 4.596 4.120 0.024 0.000 0.275 44 V C 0.335 176.279 176.094 -0.251 0.000 1.043 44 V CA 0.032 62.163 62.300 -0.282 0.000 0.925 44 V CB 0.643 32.036 31.823 -0.717 0.000 0.985 44 V HN 0.997 nan 8.190 nan 0.000 0.466 45 V N 4.126 123.907 119.914 -0.222 0.000 3.130 45 V HA 0.695 4.829 4.120 0.024 0.000 0.310 45 V C -1.156 174.856 176.094 -0.136 0.000 1.158 45 V CA -1.123 61.019 62.300 -0.263 0.000 1.029 45 V CB 2.266 33.801 31.823 -0.480 0.000 1.057 45 V HN 0.447 nan 8.190 nan 0.000 0.436 46 L N 2.933 124.096 121.223 -0.100 0.000 2.275 46 L HA 0.670 5.024 4.340 0.024 0.000 0.288 46 L C -0.326 176.584 176.870 0.067 0.000 1.046 46 L CA 0.405 55.235 54.840 -0.017 0.000 0.805 46 L CB 0.713 42.729 42.059 -0.073 0.000 1.193 46 L HN 0.936 nan 8.230 nan 0.000 0.426 47 D N 5.304 125.749 120.400 0.076 0.000 2.471 47 D HA 0.365 5.019 4.640 0.024 0.000 0.245 47 D C -2.012 174.320 176.300 0.052 0.000 1.116 47 D CA -1.954 52.103 54.000 0.095 0.000 0.853 47 D CB 2.502 43.406 40.800 0.174 0.000 1.123 47 D HN 0.156 nan 8.370 nan 0.000 0.540 48 P HA -0.114 nan 4.420 nan 0.000 0.222 48 P C 0.397 177.460 177.300 -0.395 0.000 1.142 48 P CA 1.161 64.142 63.100 -0.199 0.000 0.788 48 P CB 0.109 31.628 31.700 -0.300 0.000 0.767 49 H N -3.748 115.276 119.070 -0.076 0.000 2.674 49 H HA 0.232 4.806 4.556 0.030 0.000 0.274 49 H C -0.115 175.020 175.328 -0.321 0.000 1.121 49 H CA -0.164 55.781 56.048 -0.172 0.000 1.132 49 H CB -0.062 29.579 29.762 -0.202 0.000 1.606 49 H HN 0.326 nan 8.280 nan 0.000 0.558 50 H N 1.196 120.298 119.070 0.053 0.000 2.685 50 H HA 0.404 4.973 4.556 0.023 0.000 0.307 50 H C -0.001 175.332 175.328 0.008 0.000 1.017 50 H CA -0.534 55.528 56.048 0.023 0.000 1.237 50 H CB 1.029 30.792 29.762 0.000 0.000 1.409 50 H HN -0.060 nan 8.280 nan 0.000 0.488 51 R N 2.758 123.322 120.500 0.107 0.000 2.574 51 R HA 0.186 4.541 4.340 0.024 0.000 0.288 51 R C -1.688 174.642 176.300 0.050 0.000 1.004 51 R CA -1.642 54.488 56.100 0.049 0.000 0.895 51 R CB 1.485 31.785 30.300 0.000 0.000 1.191 51 R HN 0.604 nan 8.270 nan 0.000 0.444 52 P HA 0.065 nan 4.420 nan 0.000 0.229 52 P C 0.490 177.867 177.300 0.128 0.000 1.160 52 P CA 0.706 63.812 63.100 0.011 0.000 0.777 52 P CB 0.511 32.203 31.700 -0.013 0.000 0.814 53 G N 0.292 109.178 108.800 0.143 0.000 2.725 53 G HA2 -0.178 3.796 3.960 0.024 0.000 0.220 53 G HA3 -0.178 3.796 3.960 0.024 0.000 0.220 53 G C -0.739 174.248 174.900 0.145 0.000 1.357 53 G CA -0.514 44.660 45.100 0.122 0.000 0.866 53 G HN 0.297 nan 8.290 nan 0.000 0.548 54 L N 0.591 121.840 121.223 0.044 0.000 2.439 54 L HA 0.678 5.033 4.340 0.024 0.000 0.259 54 L C 1.356 178.268 176.870 0.071 0.000 1.129 54 L CA -0.149 54.666 54.840 -0.041 0.000 0.803 54 L CB 1.433 43.249 42.059 -0.405 0.000 1.161 54 L HN 1.008 nan 8.230 nan 0.000 0.462 55 T N -1.138 113.414 114.554 -0.004 0.000 2.918 55 T HA 0.707 5.071 4.350 0.024 0.000 0.286 55 T C -0.342 174.372 174.700 0.024 0.000 1.026 55 T CA -0.792 61.225 62.100 -0.138 0.000 1.031 55 T CB 1.928 70.568 68.868 -0.379 0.000 1.046 55 T HN 0.462 nan 8.240 nan 0.000 0.479 56 V N -0.680 119.151 119.914 -0.137 0.000 3.046 56 V HA 0.868 5.002 4.120 0.024 0.000 0.316 56 V C -0.472 175.372 176.094 -0.417 0.000 1.104 56 V CA -1.501 60.587 62.300 -0.352 0.000 1.006 56 V CB 1.795 33.197 31.823 -0.702 0.000 1.058 56 V HN 1.205 nan 8.190 nan 0.000 0.440 57 R N 0.982 121.151 120.500 -0.552 0.000 2.686 57 R HA 0.668 5.023 4.340 0.024 0.000 0.286 57 R C -1.847 174.063 176.300 -0.649 0.000 0.969 57 R CA -0.608 55.250 56.100 -0.403 0.000 0.898 57 R CB 1.835 32.026 30.300 -0.182 0.000 1.183 57 R HN 0.705 nan 8.270 nan 0.000 0.456 58 F N 1.770 121.649 119.950 -0.118 0.000 2.399 58 F HA 0.416 4.956 4.527 0.021 0.000 0.334 58 F C 0.127 175.879 175.800 -0.080 0.000 1.097 58 F CA -0.266 57.647 58.000 -0.144 0.000 1.076 58 F CB 1.689 40.594 39.000 -0.160 0.000 1.162 58 F HN 0.364 nan 8.300 nan 0.000 0.495 59 E N 0.552 120.811 120.200 0.099 0.000 2.308 59 E HA 0.470 4.834 4.350 0.024 0.000 0.275 59 E C -1.133 175.479 176.600 0.019 0.000 0.890 59 E CA -0.927 55.497 56.400 0.039 0.000 0.754 59 E CB 2.601 32.293 29.700 -0.013 0.000 1.207 59 E HN 0.530 nan 8.360 nan 0.000 0.426 60 T N 1.048 115.583 114.554 -0.032 0.000 2.933 60 T HA 0.368 4.733 4.350 0.024 0.000 0.305 60 T C -2.382 172.200 174.700 -0.197 0.000 1.092 60 T CA -2.066 59.956 62.100 -0.130 0.000 1.008 60 T CB 1.438 70.220 68.868 -0.143 0.000 1.102 60 T HN 0.083 nan 8.240 nan 0.000 0.469 61 P HA 0.179 nan 4.420 nan 0.000 0.239 61 P C 0.268 177.452 177.300 -0.193 0.000 1.184 61 P CA 0.234 63.159 63.100 -0.292 0.000 0.760 61 P CB -0.126 31.204 31.700 -0.616 0.000 0.884 62 L N 0.082 121.152 121.223 -0.254 0.000 2.490 62 L HA 0.085 4.439 4.340 0.024 0.000 0.274 62 L C 0.985 177.759 176.870 -0.160 0.000 1.201 62 L CA -0.584 54.103 54.840 -0.255 0.000 0.869 62 L CB 0.093 41.846 42.059 -0.510 0.000 1.123 62 L HN -0.040 nan 8.230 nan 0.000 0.484 63 A N 6.757 129.517 122.820 -0.101 0.000 2.981 63 A HA 0.463 4.797 4.320 0.024 0.000 0.280 63 A C -0.198 177.365 177.584 -0.035 0.000 1.743 63 A CA 0.206 52.214 52.037 -0.048 0.000 1.430 63 A CB -0.636 18.351 19.000 -0.023 0.000 1.085 63 A HN 0.643 nan 8.150 nan 0.000 0.597 64 I N -0.037 120.516 120.570 -0.028 0.000 2.842 64 I HA 0.483 4.668 4.170 0.024 0.000 0.297 64 I C 0.614 176.755 176.117 0.040 0.000 1.380 64 I CA -0.503 60.810 61.300 0.021 0.000 1.018 64 I CB 1.989 40.026 38.000 0.063 0.000 1.311 64 I HN 0.278 nan 8.210 nan 0.000 0.439 65 A N 6.679 129.530 122.820 0.052 0.000 2.218 65 A HA 0.352 4.686 4.320 0.024 0.000 0.209 65 A C 0.503 178.126 177.584 0.065 0.000 1.168 65 A CA 0.534 52.602 52.037 0.051 0.000 0.804 65 A CB -0.443 18.581 19.000 0.040 0.000 0.834 65 A HN 0.581 nan 8.150 nan 0.000 0.482 66 I N -3.035 117.585 120.570 0.084 0.000 3.145 66 I HA 0.726 4.910 4.170 0.024 0.000 0.313 66 I C -0.545 175.636 176.117 0.106 0.000 1.122 66 I CA -1.596 59.737 61.300 0.056 0.000 0.987 66 I CB 2.012 40.017 38.000 0.008 0.000 1.236 66 I HN 0.112 nan 8.210 nan 0.000 0.453 67 I N 0.213 120.763 120.570 -0.034 0.000 2.750 67 I HA 0.854 5.039 4.170 0.024 0.000 0.308 67 I C -0.118 175.738 176.117 -0.435 0.000 1.016 67 I CA -0.345 60.893 61.300 -0.103 0.000 1.098 67 I CB 2.103 40.021 38.000 -0.136 0.000 1.279 67 I HN 0.862 nan 8.210 nan 0.000 0.454 68 T N -0.597 113.436 114.554 -0.868 0.000 2.888 68 T HA 0.406 4.770 4.350 0.024 0.000 0.288 68 T C 0.432 174.757 174.700 -0.625 0.000 1.063 68 T CA -0.644 60.984 62.100 -0.786 0.000 1.010 68 T CB 1.828 70.122 68.868 -0.958 0.000 1.214 68 T HN 0.746 nan 8.240 nan 0.000 0.533 69 E N 0.325 120.279 120.200 -0.410 0.000 2.409 69 E HA -0.060 4.305 4.350 0.024 0.000 0.198 69 E C 1.840 178.278 176.600 -0.271 0.000 1.024 69 E CA 1.051 57.290 56.400 -0.268 0.000 0.861 69 E CB -0.014 29.603 29.700 -0.139 0.000 0.788 69 E HN 0.735 nan 8.360 nan 0.000 0.521 70 S N -0.019 115.479 115.700 -0.337 0.000 2.501 70 S HA 0.035 4.519 4.470 0.024 0.000 0.220 70 S C 0.542 175.051 174.600 -0.151 0.000 0.997 70 S CA -0.235 57.831 58.200 -0.224 0.000 0.919 70 S CB -0.007 63.129 63.200 -0.107 0.000 0.778 70 S HN -0.059 nan 8.310 nan 0.000 0.523 71 F N 1.990 121.779 119.950 -0.268 0.000 2.418 71 F HA 0.518 5.059 4.527 0.024 0.000 0.341 71 F C 0.135 175.724 175.800 -0.352 0.000 1.120 71 F CA -2.446 55.427 58.000 -0.213 0.000 1.232 71 F CB -0.264 38.667 39.000 -0.116 0.000 1.175 71 F HN 0.011 nan 8.300 nan 0.000 0.569 72 F N 3.167 123.186 119.950 0.117 0.000 2.411 72 F HA 0.490 5.031 4.527 0.024 0.000 0.350 72 F C -0.019 175.825 175.800 0.073 0.000 1.114 72 F CA -0.349 57.682 58.000 0.052 0.000 1.135 72 F CB 0.705 39.681 39.000 -0.040 0.000 1.120 72 F HN 0.077 nan 8.300 nan 0.000 0.495 73 L N 3.442 124.834 121.223 0.281 0.000 2.354 73 L HA 0.476 4.830 4.340 0.024 0.000 0.269 73 L C -0.307 176.741 176.870 0.296 0.000 1.005 73 L CA -1.108 53.878 54.840 0.243 0.000 0.819 73 L CB 1.653 43.870 42.059 0.264 0.000 1.311 73 L HN 0.491 nan 8.230 nan 0.000 0.423 74 N N 1.732 120.546 118.700 0.190 0.000 2.524 74 N HA 0.569 5.324 4.740 0.024 0.000 0.283 74 N C -0.873 174.669 175.510 0.054 0.000 1.142 74 N CA -0.188 52.977 53.050 0.191 0.000 0.984 74 N CB 1.986 40.523 38.487 0.084 0.000 1.155 74 N HN 0.391 nan 8.380 nan 0.000 0.467 75 I N 1.284 121.796 120.570 -0.096 0.000 2.509 75 I HA 0.375 4.559 4.170 0.024 0.000 0.293 75 I C -0.069 175.572 176.117 -0.794 0.000 1.020 75 I CA -0.676 60.209 61.300 -0.692 0.000 1.088 75 I CB 1.697 38.932 38.000 -1.275 0.000 1.267 75 I HN 0.413 nan 8.210 nan 0.000 0.430 76 K N 4.017 123.925 120.400 -0.819 0.000 2.533 76 K HA 0.565 4.899 4.320 0.024 0.000 0.272 76 K C -1.436 174.830 176.600 -0.556 0.000 0.985 76 K CA -0.881 55.066 56.287 -0.566 0.000 0.876 76 K CB 1.583 33.955 32.500 -0.213 0.000 1.452 76 K HN 0.079 nan 8.250 nan 0.000 0.439 77 F N 0.824 120.744 119.950 -0.051 0.000 2.459 77 F HA 0.298 4.837 4.527 0.020 0.000 0.346 77 F C 0.429 176.180 175.800 -0.083 0.000 1.128 77 F CA -0.514 57.465 58.000 -0.035 0.000 1.268 77 F CB 1.412 40.447 39.000 0.059 0.000 1.161 77 F HN 0.269 nan 8.300 nan 0.000 0.583 78 V N 5.414 125.404 119.914 0.126 0.000 2.525 78 V HA 0.551 4.686 4.120 0.024 0.000 0.299 78 V C -2.321 173.780 176.094 0.011 0.000 1.034 78 V CA -2.104 60.213 62.300 0.028 0.000 0.863 78 V CB 1.556 33.351 31.823 -0.047 0.000 0.999 78 V HN 0.628 nan 8.190 nan 0.000 0.423 79 P HA 0.319 nan 4.420 nan 0.000 0.272 79 P C -0.577 176.768 177.300 0.075 0.000 1.230 79 P CA 0.034 63.149 63.100 0.024 0.000 0.788 79 P CB 1.125 32.828 31.700 0.004 0.000 0.949 80 S N -0.878 114.872 115.700 0.083 0.000 2.578 80 S HA 0.306 4.790 4.470 0.024 0.000 0.301 80 S C 1.234 175.878 174.600 0.073 0.000 1.091 80 S CA -0.191 58.082 58.200 0.122 0.000 1.032 80 S CB 1.158 64.437 63.200 0.133 0.000 1.064 80 S HN 0.476 nan 8.310 nan 0.000 0.508 81 S N 0.892 116.636 115.700 0.073 0.000 2.423 81 S HA 0.061 4.545 4.470 0.024 0.000 0.231 81 S C 0.903 175.530 174.600 0.044 0.000 1.014 81 S CA 0.517 58.744 58.200 0.045 0.000 0.965 81 S CB -0.773 62.452 63.200 0.041 0.000 0.785 81 S HN 1.302 nan 8.310 nan 0.000 0.495 82 S N -0.330 115.403 115.700 0.056 0.000 2.627 82 S HA 0.514 4.999 4.470 0.024 0.000 0.283 82 S C -0.359 174.271 174.600 0.049 0.000 1.127 82 S CA -0.740 57.489 58.200 0.047 0.000 0.863 82 S CB 1.542 64.771 63.200 0.048 0.000 1.121 82 S HN -0.077 nan 8.310 nan 0.000 0.479 83 D N 1.551 121.975 120.400 0.041 0.000 2.219 83 D HA -0.038 4.616 4.640 0.024 0.000 0.205 83 D C 1.916 178.243 176.300 0.044 0.000 0.970 83 D CA 1.801 55.824 54.000 0.038 0.000 0.851 83 D CB -0.228 40.592 40.800 0.032 0.000 0.943 83 D HN 0.674 nan 8.370 nan 0.000 0.488 84 S N -0.434 115.297 115.700 0.051 0.000 2.558 84 S HA -0.035 4.449 4.470 0.024 0.000 0.217 84 S C 0.801 175.444 174.600 0.072 0.000 0.975 84 S CA -0.308 57.928 58.200 0.059 0.000 0.912 84 S CB 0.044 63.280 63.200 0.058 0.000 0.776 84 S HN 0.174 nan 8.310 nan 0.000 0.526 85 E N 1.863 122.110 120.200 0.078 0.000 2.324 85 E HA 0.331 4.695 4.350 0.024 0.000 0.271 85 E C -0.293 176.373 176.600 0.111 0.000 1.028 85 E CA -0.348 56.115 56.400 0.105 0.000 0.890 85 E CB 0.830 30.604 29.700 0.124 0.000 1.004 85 E HN 0.384 nan 8.360 nan 0.000 0.431 86 V N 1.371 121.372 119.914 0.146 0.000 3.167 86 V HA 0.520 4.654 4.120 0.024 0.000 0.310 86 V C -0.895 175.394 176.094 0.325 0.000 1.207 86 V CA -1.270 61.135 62.300 0.175 0.000 1.059 86 V CB 0.822 32.736 31.823 0.152 0.000 1.079 86 V HN 0.604 nan 8.190 nan 0.000 0.446 87 W N 0.862 122.173 121.300 0.018 0.000 2.202 87 W HA 0.752 5.425 4.660 0.022 0.000 0.332 87 W C 0.148 176.855 176.519 0.313 0.000 1.263 87 W CA 0.461 57.857 57.345 0.085 0.000 1.223 87 W CB 0.466 29.879 29.460 -0.078 0.000 1.128 87 W HN 1.002 nan 8.180 nan 0.000 0.573 88 D N -0.607 120.051 120.400 0.431 0.000 2.677 88 D HA 0.552 5.207 4.640 0.024 0.000 0.298 88 D C -1.932 174.442 176.300 0.123 0.000 1.250 88 D CA -0.571 53.608 54.000 0.299 0.000 0.888 88 D CB 1.808 42.710 40.800 0.170 0.000 1.397 88 D HN -0.022 nan 8.370 nan 0.000 0.461 89 V N 1.183 121.020 119.914 -0.128 0.000 2.540 89 V HA 0.775 4.910 4.120 0.024 0.000 0.302 89 V C -0.406 175.605 176.094 -0.138 0.000 1.035 89 V CA -0.362 61.762 62.300 -0.294 0.000 0.873 89 V CB 1.221 32.455 31.823 -0.981 0.000 0.992 89 V HN 0.720 nan 8.190 nan 0.000 0.428 90 S N 3.160 118.822 115.700 -0.063 0.000 2.596 90 S HA 0.596 5.080 4.470 0.024 0.000 0.270 90 S C -0.928 173.675 174.600 0.005 0.000 1.155 90 S CA -1.085 57.112 58.200 -0.004 0.000 0.827 90 S CB 1.697 64.909 63.200 0.020 0.000 1.130 90 S HN 0.626 nan 8.310 nan 0.000 0.467 91 K N 0.606 121.022 120.400 0.027 0.000 2.436 91 K HA 0.181 4.515 4.320 0.024 0.000 0.282 91 K C -0.719 175.902 176.600 0.035 0.000 1.044 91 K CA 0.428 56.736 56.287 0.035 0.000 1.028 91 K CB 0.176 32.705 32.500 0.048 0.000 0.919 91 K HN 0.578 nan 8.250 nan 0.000 0.474 92 Q N 4.722 124.537 119.800 0.025 0.000 2.444 92 Q HA 0.129 4.484 4.340 0.024 0.000 0.251 92 Q C -1.948 174.061 176.000 0.016 0.000 0.939 92 Q CA -0.605 55.214 55.803 0.025 0.000 0.740 92 Q CB 0.499 29.235 28.738 -0.003 0.000 1.308 92 Q HN 0.599 nan 8.270 nan 0.000 0.461 93 Y N 5.524 125.793 120.300 -0.052 0.000 2.610 93 Y HA 0.205 4.773 4.550 0.029 0.000 0.332 93 Y C -1.436 174.404 175.900 -0.100 0.000 1.201 93 Y CA -0.752 57.307 58.100 -0.067 0.000 1.465 93 Y CB 1.048 39.479 38.460 -0.048 0.000 1.283 93 Y HN 0.568 nan 8.280 nan 0.000 0.563 94 P HA 0.057 nan 4.420 nan 0.000 0.266 94 P C 0.694 177.603 177.300 -0.652 0.000 1.381 94 P CA 0.433 62.775 63.100 -1.264 0.000 0.940 94 P CB 0.347 31.459 31.700 -0.979 0.000 1.435 95 I N -0.550 119.763 120.570 -0.429 0.000 2.339 95 I HA 0.142 4.326 4.170 0.024 0.000 0.245 95 I C 1.676 177.678 176.117 -0.192 0.000 1.096 95 I CA 1.838 62.942 61.300 -0.327 0.000 1.408 95 I CB -1.369 36.426 38.000 -0.342 0.000 1.092 95 I HN 0.165 nan 8.210 nan 0.000 0.423 96 G N 0.685 109.407 108.800 -0.131 0.000 2.253 96 G HA2 -0.113 3.861 3.960 0.024 0.000 0.190 96 G HA3 -0.113 3.861 3.960 0.024 0.000 0.190 96 G C -0.551 174.337 174.900 -0.021 0.000 1.274 96 G CA -0.601 44.468 45.100 -0.052 0.000 1.275 96 G HN 0.080 nan 8.290 nan 0.000 0.518 97 L N 2.188 123.410 121.223 -0.002 0.000 2.399 97 L HA 0.576 4.931 4.340 0.024 0.000 0.257 97 L C 1.145 178.002 176.870 -0.022 0.000 1.236 97 L CA 0.043 54.882 54.840 -0.001 0.000 1.144 97 L CB 0.077 42.152 42.059 0.027 0.000 1.379 97 L HN 0.815 nan 8.230 nan 0.000 0.414 98 A N 2.396 125.200 122.820 -0.027 0.000 2.388 98 A HA 0.441 4.775 4.320 0.024 0.000 0.257 98 A C 0.191 177.750 177.584 -0.042 0.000 1.095 98 A CA -0.370 51.654 52.037 -0.020 0.000 0.791 98 A CB 0.674 19.667 19.000 -0.011 0.000 1.029 98 A HN 0.294 nan 8.150 nan 0.000 0.489 99 V N 3.602 123.482 119.914 -0.056 0.000 2.439 99 V HA 0.206 4.340 4.120 0.024 0.000 0.271 99 V C 0.394 176.387 176.094 -0.169 0.000 1.040 99 V CA 0.529 62.756 62.300 -0.120 0.000 1.002 99 V CB -0.189 31.498 31.823 -0.228 0.000 1.000 99 V HN 0.926 nan 8.190 nan 0.000 0.477 100 K N 3.104 123.434 120.400 -0.117 0.000 2.466 100 K HA 0.741 5.076 4.320 0.024 0.000 0.260 100 K C -0.970 175.596 176.600 -0.057 0.000 1.011 100 K CA -0.971 55.262 56.287 -0.089 0.000 0.871 100 K CB 2.491 34.982 32.500 -0.015 0.000 1.404 100 K HN 0.458 nan 8.250 nan 0.000 0.450 101 V N -1.722 118.189 119.914 -0.006 0.000 2.567 101 V HA 0.658 4.792 4.120 0.024 0.000 0.289 101 V C -0.186 175.965 176.094 0.095 0.000 1.049 101 V CA -0.206 62.145 62.300 0.084 0.000 0.969 101 V CB 1.345 33.260 31.823 0.153 0.000 0.995 101 V HN 0.797 nan 8.190 nan 0.000 0.471 102 T N 0.915 115.541 114.554 0.120 0.000 2.900 102 T HA 0.379 4.744 4.350 0.024 0.000 0.303 102 T C -0.068 174.693 174.700 0.101 0.000 1.142 102 T CA -0.432 61.727 62.100 0.099 0.000 1.007 102 T CB 2.021 70.948 68.868 0.098 0.000 1.156 102 T HN 0.827 nan 8.240 nan 0.000 0.490 103 D N 1.829 122.278 120.400 0.081 0.000 2.340 103 D HA 0.119 4.773 4.640 0.024 0.000 0.220 103 D C 0.212 176.555 176.300 0.072 0.000 1.039 103 D CA 0.494 54.539 54.000 0.075 0.000 0.866 103 D CB 0.377 41.214 40.800 0.061 0.000 0.913 103 D HN 0.436 nan 8.370 nan 0.000 0.523 104 T N 1.282 115.882 114.554 0.075 0.000 2.728 104 T HA 0.213 4.577 4.350 0.024 0.000 0.296 104 T C 0.174 174.926 174.700 0.087 0.000 0.940 104 T CA -0.219 61.924 62.100 0.073 0.000 1.013 104 T CB 1.659 70.567 68.868 0.067 0.000 0.912 104 T HN -0.114 nan 8.240 nan 0.000 0.484 105 K N 2.352 122.803 120.400 0.086 0.000 2.324 105 K HA 0.543 4.877 4.320 0.024 0.000 0.253 105 K C -0.491 176.170 176.600 0.102 0.000 0.932 105 K CA -0.545 55.800 56.287 0.097 0.000 0.799 105 K CB 1.298 33.853 32.500 0.092 0.000 1.154 105 K HN 0.454 nan 8.250 nan 0.000 0.425 106 S N 2.936 118.700 115.700 0.106 0.000 2.616 106 S HA 0.171 4.655 4.470 0.024 0.000 0.277 106 S C 0.576 175.272 174.600 0.160 0.000 1.234 106 S CA -0.705 57.566 58.200 0.119 0.000 1.028 106 S CB 0.580 63.834 63.200 0.090 0.000 0.988 106 S HN 0.636 nan 8.310 nan 0.000 0.522 107 F N 3.462 123.421 119.950 0.016 0.000 2.095 107 F HA 0.001 4.542 4.527 0.025 0.000 0.298 107 F C 0.611 176.421 175.800 0.018 0.000 1.104 107 F CA 1.256 59.264 58.000 0.012 0.000 1.232 107 F CB -0.091 38.908 39.000 -0.002 0.000 0.987 107 F HN 0.286 nan 8.300 nan 0.000 0.475 108 V N 1.165 121.056 119.914 -0.040 0.000 2.398 108 V HA 0.539 4.673 4.120 0.024 0.000 0.286 108 V C 0.809 176.905 176.094 0.003 0.000 1.026 108 V CA -0.504 61.722 62.300 -0.123 0.000 0.868 108 V CB 0.458 32.220 31.823 -0.102 0.000 0.982 108 V HN 0.361 nan 8.190 nan 0.000 0.443 109 G N 4.770 113.599 108.800 0.047 0.000 2.616 109 G HA2 0.431 4.405 3.960 0.024 0.000 0.268 109 G HA3 0.431 4.405 3.960 0.024 0.000 0.268 109 G C -1.726 173.241 174.900 0.111 0.000 1.213 109 G CA -0.857 44.306 45.100 0.105 0.000 0.926 109 G HN 0.609 nan 8.290 nan 0.000 0.523 110 P HA 0.258 nan 4.420 nan 0.000 0.268 110 P C -0.634 176.723 177.300 0.094 0.000 1.329 110 P CA -0.130 62.941 63.100 -0.049 0.000 0.899 110 P CB 0.261 31.835 31.700 -0.210 0.000 1.378 111 F N 0.708 120.920 119.950 0.437 0.000 2.507 111 F HA 0.522 5.065 4.527 0.026 0.000 0.327 111 F C 1.222 177.190 175.800 0.281 0.000 1.068 111 F CA -0.745 57.503 58.000 0.413 0.000 0.965 111 F CB 1.627 40.822 39.000 0.325 0.000 1.192 111 F HN -0.395 nan 8.300 nan 0.000 0.476 112 R N 0.722 121.501 120.500 0.466 0.000 2.807 112 R HA 0.729 5.083 4.340 0.024 0.000 0.276 112 R C -1.709 174.691 176.300 0.166 0.000 0.979 112 R CA -1.160 55.032 56.100 0.154 0.000 0.928 112 R CB 2.522 32.805 30.300 -0.028 0.000 1.191 112 R HN 0.355 nan 8.270 nan 0.000 0.471 113 V N 2.618 122.528 119.914 -0.007 0.000 2.347 113 V HA 0.249 4.383 4.120 0.024 0.000 0.280 113 V C -0.294 175.769 176.094 -0.052 0.000 1.021 113 V CA -0.428 61.842 62.300 -0.050 0.000 0.847 113 V CB 1.296 32.932 31.823 -0.311 0.000 0.990 113 V HN 0.705 nan 8.190 nan 0.000 0.444 114 E N 3.238 123.462 120.200 0.041 0.000 2.238 114 E HA 0.463 4.827 4.350 0.024 0.000 0.267 114 E C -0.903 175.692 176.600 -0.008 0.000 0.887 114 E CA -1.224 55.188 56.400 0.020 0.000 0.769 114 E CB 2.439 32.169 29.700 0.050 0.000 1.187 114 E HN 0.436 nan 8.360 nan 0.000 0.416 115 K N 1.981 122.287 120.400 -0.157 0.000 2.484 115 K HA -0.012 4.322 4.320 0.024 0.000 0.280 115 K C -0.736 175.623 176.600 -0.401 0.000 1.013 115 K CA 0.505 56.519 56.287 -0.455 0.000 1.029 115 K CB 0.383 32.574 32.500 -0.514 0.000 0.902 115 K HN 0.477 nan 8.250 nan 0.000 0.481 116 E N 3.588 123.526 120.200 -0.435 0.000 2.313 116 E HA 0.450 4.814 4.350 0.024 0.000 0.280 116 E C 0.010 176.429 176.600 -0.301 0.000 0.898 116 E CA 0.133 56.357 56.400 -0.293 0.000 0.803 116 E CB 0.813 30.384 29.700 -0.214 0.000 1.286 116 E HN 0.687 nan 8.360 nan 0.000 0.401 117 G N 4.301 112.963 108.800 -0.230 0.000 2.583 117 G HA2 -0.358 3.616 3.960 0.024 0.000 0.292 117 G HA3 -0.358 3.616 3.960 0.024 0.000 0.292 117 G C 0.729 175.485 174.900 -0.239 0.000 1.203 117 G CA 0.343 45.326 45.100 -0.196 0.000 0.987 117 G HN 0.586 nan 8.290 nan 0.000 0.554 118 E N 2.003 122.073 120.200 -0.217 0.000 2.347 118 E HA 0.168 4.532 4.350 0.024 0.000 0.196 118 E C 1.528 177.949 176.600 -0.298 0.000 1.008 118 E CA 1.442 57.713 56.400 -0.214 0.000 0.852 118 E CB 0.081 29.690 29.700 -0.151 0.000 0.783 118 E HN 0.802 nan 8.360 nan 0.000 0.505 119 G N -0.959 107.595 108.800 -0.411 0.000 3.354 119 G HA2 0.421 4.395 3.960 0.024 0.000 0.174 119 G HA3 0.421 4.395 3.960 0.024 0.000 0.174 119 G C -1.181 173.156 174.900 -0.939 0.000 1.140 119 G CA -0.480 44.281 45.100 -0.565 0.000 0.897 119 G HN 0.027 nan 8.290 nan 0.000 0.685 120 Y N 0.330 120.207 120.300 -0.706 0.000 2.581 120 Y HA 0.596 5.159 4.550 0.022 0.000 0.345 120 Y C 0.144 175.362 175.900 -1.136 0.000 1.036 120 Y CA -0.885 56.724 58.100 -0.819 0.000 1.042 120 Y CB 2.488 40.469 38.460 -0.798 0.000 1.289 120 Y HN 0.641 nan 8.280 nan 0.000 0.471 121 K N 0.901 121.035 120.400 -0.443 0.000 2.400 121 K HA 0.821 5.156 4.320 0.024 0.000 0.246 121 K C -1.587 175.107 176.600 0.156 0.000 0.995 121 K CA -0.798 55.382 56.287 -0.179 0.000 0.840 121 K CB 2.361 34.839 32.500 -0.038 0.000 1.293 121 K HN 0.562 nan 8.250 nan 0.000 0.445 122 I N 1.383 122.174 120.570 0.368 0.000 2.437 122 I HA 0.314 4.499 4.170 0.024 0.000 0.298 122 I C -0.796 175.528 176.117 0.344 0.000 0.984 122 I CA -1.232 60.286 61.300 0.363 0.000 1.214 122 I CB 1.966 40.179 38.000 0.355 0.000 1.365 122 I HN 0.286 nan 8.210 nan 0.000 0.469 123 V N 5.561 125.707 119.914 0.386 0.000 2.588 123 V HA 0.284 4.418 4.120 0.024 0.000 0.304 123 V C -1.111 175.256 176.094 0.455 0.000 1.042 123 V CA -0.801 61.686 62.300 0.312 0.000 0.877 123 V CB 1.784 33.718 31.823 0.185 0.000 0.996 123 V HN 0.488 nan 8.190 nan 0.000 0.425 124 Y N 4.724 125.133 120.300 0.181 0.000 2.341 124 Y HA 0.629 5.194 4.550 0.025 0.000 0.337 124 Y C -1.247 174.598 175.900 -0.091 0.000 1.014 124 Y CA -1.350 56.853 58.100 0.172 0.000 1.111 124 Y CB 1.302 39.891 38.460 0.214 0.000 1.194 124 Y HN 0.606 nan 8.280 nan 0.000 0.462 125 Y N 8.693 128.701 120.300 -0.487 0.000 2.575 125 Y HA 0.319 4.884 4.550 0.025 0.000 0.326 125 Y C -1.666 173.797 175.900 -0.728 0.000 0.979 125 Y CA -2.189 55.670 58.100 -0.401 0.000 1.286 125 Y CB 1.036 39.500 38.460 0.008 0.000 1.093 125 Y HN 0.570 nan 8.280 nan 0.000 0.501 126 P HA -0.109 nan 4.420 nan 0.000 0.221 126 P C -0.019 177.179 177.300 -0.171 0.000 1.150 126 P CA 1.259 64.101 63.100 -0.430 0.000 0.800 126 P CB 0.672 32.242 31.700 -0.217 0.000 0.787 127 D N -0.572 119.766 120.400 -0.103 0.000 2.620 127 D HA 0.123 4.777 4.640 0.024 0.000 0.252 127 D C 0.933 177.218 176.300 -0.025 0.000 1.207 127 D CA -0.572 53.394 54.000 -0.058 0.000 0.884 127 D CB 1.220 42.004 40.800 -0.027 0.000 1.262 127 D HN -0.292 nan 8.370 nan 0.000 0.552 128 R N 2.327 122.740 120.500 -0.146 0.000 2.316 128 R HA 0.090 4.444 4.340 0.024 0.000 0.202 128 R C 1.404 177.615 176.300 -0.148 0.000 1.029 128 R CA 0.545 56.461 56.100 -0.306 0.000 1.018 128 R CB -0.004 29.883 30.300 -0.688 0.000 0.888 128 R HN 0.435 nan 8.270 nan 0.000 0.471 129 G N 0.215 108.978 108.800 -0.061 0.000 3.189 129 G HA2 0.020 3.994 3.960 0.024 0.000 0.225 129 G HA3 0.020 3.994 3.960 0.024 0.000 0.225 129 G C 0.301 175.228 174.900 0.044 0.000 1.159 129 G CA -0.105 44.986 45.100 -0.014 0.000 0.763 129 G HN 0.063 nan 8.290 nan 0.000 0.549 130 Q N 0.122 119.980 119.800 0.096 0.000 2.528 130 Q HA 0.350 4.704 4.340 0.024 0.000 0.289 130 Q C -0.051 176.087 176.000 0.230 0.000 1.091 130 Q CA -0.512 55.363 55.803 0.119 0.000 0.797 130 Q CB 1.071 29.849 28.738 0.067 0.000 1.466 130 Q HN 0.221 nan 8.270 nan 0.000 0.436 131 T N -1.707 112.940 114.554 0.155 0.000 2.903 131 T HA 0.448 4.813 4.350 0.024 0.000 0.314 131 T C 0.600 175.284 174.700 -0.027 0.000 1.078 131 T CA -0.117 62.067 62.100 0.140 0.000 1.114 131 T CB 0.565 69.472 68.868 0.064 0.000 0.987 131 T HN 0.598 nan 8.240 nan 0.000 0.548 132 G N 0.553 109.151 108.800 -0.337 0.000 2.521 132 G HA2 0.616 4.590 3.960 0.024 0.000 0.323 132 G HA3 0.616 4.590 3.960 0.024 0.000 0.323 132 G C -1.041 173.678 174.900 -0.302 0.000 1.211 132 G CA -1.267 43.343 45.100 -0.816 0.000 0.979 132 G HN 0.815 nan 8.290 nan 0.000 0.490 133 L N 0.989 122.108 121.223 -0.175 0.000 2.313 133 L HA 0.298 4.652 4.340 0.024 0.000 0.283 133 L C -0.601 176.333 176.870 0.106 0.000 1.013 133 L CA -1.002 53.855 54.840 0.030 0.000 0.816 133 L CB 1.761 43.901 42.059 0.135 0.000 1.236 133 L HN 0.369 nan 8.230 nan 0.000 0.419 134 D N 3.012 123.477 120.400 0.109 0.000 2.400 134 D HA 0.126 4.780 4.640 0.024 0.000 0.238 134 D C 0.097 176.533 176.300 0.227 0.000 1.157 134 D CA 0.099 54.200 54.000 0.167 0.000 0.889 134 D CB 1.153 42.041 40.800 0.146 0.000 1.199 134 D HN 0.097 nan 8.370 nan 0.000 0.436 135 I N 1.822 122.565 120.570 0.288 0.000 2.352 135 I HA 0.287 4.472 4.170 0.024 0.000 0.290 135 I C 1.191 177.516 176.117 0.347 0.000 1.036 135 I CA 0.017 61.506 61.300 0.314 0.000 1.336 135 I CB 0.288 38.506 38.000 0.362 0.000 1.407 135 I HN 0.267 nan 8.210 nan 0.000 0.497 136 G N 6.707 115.678 108.800 0.284 0.000 3.119 136 G HA2 0.805 4.779 3.960 0.024 0.000 0.206 136 G HA3 0.805 4.779 3.960 0.024 0.000 0.206 136 G C -0.833 174.205 174.900 0.230 0.000 1.313 136 G CA -0.616 44.671 45.100 0.313 0.000 1.010 136 G HN 0.409 nan 8.290 nan 0.000 0.578 137 L N -0.372 120.943 121.223 0.152 0.000 2.381 137 L HA 0.599 4.953 4.340 0.024 0.000 0.268 137 L C -0.993 175.943 176.870 0.110 0.000 0.997 137 L CA -1.013 53.899 54.840 0.119 0.000 0.818 137 L CB 2.541 44.683 42.059 0.137 0.000 1.310 137 L HN 0.150 nan 8.230 nan 0.000 0.416 138 V N 0.764 120.763 119.914 0.142 0.000 2.407 138 V HA 0.229 4.363 4.120 0.024 0.000 0.291 138 V C -0.643 175.525 176.094 0.123 0.000 1.018 138 V CA -0.619 61.736 62.300 0.093 0.000 0.842 138 V CB 1.313 33.149 31.823 0.022 0.000 0.996 138 V HN 0.606 nan 8.190 nan 0.000 0.426 139 H N 5.781 124.809 119.070 -0.070 0.000 2.800 139 H HA 0.648 5.326 4.556 0.204 0.000 0.291 139 H C -0.104 175.127 175.328 -0.162 0.000 1.076 139 H CA 0.308 56.189 56.048 -0.279 0.000 1.452 139 H CB 0.284 29.865 29.762 -0.302 0.000 1.461 139 H HN 0.665 nan 8.280 nan 0.000 0.488 140 R N 3.591 123.889 120.500 -0.337 0.000 2.629 140 R HA 0.174 4.528 4.340 0.024 0.000 0.266 140 R C -0.777 175.419 176.300 -0.173 0.000 1.051 140 R CA -0.677 55.272 56.100 -0.253 0.000 0.895 140 R CB 0.851 31.041 30.300 -0.184 0.000 1.246 140 R HN 0.913 nan 8.270 nan 0.000 0.459 141 N N 2.591 121.185 118.700 -0.177 0.000 2.740 141 N HA -0.222 4.532 4.740 0.024 0.000 0.248 141 N C -0.658 174.768 175.510 -0.140 0.000 1.062 141 N CA 1.715 54.704 53.050 -0.101 0.000 0.704 141 N CB -0.891 37.608 38.487 0.020 0.000 0.968 141 N HN 0.952 nan 8.380 nan 0.000 0.547 142 D N -1.501 118.741 120.400 -0.262 0.000 2.882 142 D HA -0.214 4.440 4.640 0.024 0.000 0.229 142 D C -0.454 175.752 176.300 -0.156 0.000 1.167 142 D CA 1.736 55.621 54.000 -0.190 0.000 0.759 142 D CB -0.413 40.376 40.800 -0.018 0.000 1.088 142 D HN 0.687 nan 8.370 nan 0.000 0.425 143 K N -0.907 119.316 120.400 -0.294 0.000 2.433 143 K HA 0.531 4.866 4.320 0.024 0.000 0.252 143 K C -0.887 175.479 176.600 -0.389 0.000 1.015 143 K CA -0.854 55.291 56.287 -0.237 0.000 0.860 143 K CB 1.313 33.627 32.500 -0.310 0.000 1.359 143 K HN -0.086 nan 8.250 nan 0.000 0.452 144 Y N 0.808 121.055 120.300 -0.089 0.000 2.447 144 Y HA 0.269 4.747 4.550 -0.120 0.000 0.325 144 Y C -0.927 174.889 175.900 -0.139 0.000 0.976 144 Y CA -0.713 57.377 58.100 -0.018 0.000 1.280 144 Y CB 0.647 39.079 38.460 -0.047 0.000 1.104 144 Y HN 0.392 nan 8.280 nan 0.000 0.486 145 Y N 3.415 123.710 120.300 -0.009 0.000 2.496 145 Y HA 0.157 4.716 4.550 0.016 0.000 0.334 145 Y C -0.006 175.866 175.900 -0.046 0.000 1.080 145 Y CA -0.463 57.608 58.100 -0.049 0.000 1.355 145 Y CB 0.319 38.735 38.460 -0.073 0.000 1.193 145 Y HN 0.397 nan 8.280 nan 0.000 0.523 146 L N 4.098 125.329 121.223 0.013 0.000 2.462 146 L HA 0.355 4.710 4.340 0.024 0.000 0.272 146 L C 0.222 177.122 176.870 0.050 0.000 1.166 146 L CA 0.596 55.442 54.840 0.010 0.000 0.880 146 L CB -0.123 41.889 42.059 -0.079 0.000 1.142 146 L HN 0.769 nan 8.230 nan 0.000 0.473 147 A N 2.948 125.822 122.820 0.089 0.000 2.589 147 A HA 0.849 5.184 4.320 0.024 0.000 0.296 147 A C -0.629 177.017 177.584 0.103 0.000 1.062 147 A CA -0.330 51.748 52.037 0.069 0.000 0.686 147 A CB 0.918 19.945 19.000 0.045 0.000 1.282 147 A HN 0.806 nan 8.150 nan 0.000 0.404 148 A N 0.624 123.497 122.820 0.088 0.000 2.483 148 A HA 0.635 4.970 4.320 0.024 0.000 0.238 148 A C 0.514 178.167 177.584 0.114 0.000 1.070 148 A CA 0.939 53.056 52.037 0.133 0.000 0.770 148 A CB 0.153 19.248 19.000 0.158 0.000 1.008 148 A HN 1.928 nan 8.150 nan 0.000 0.497 149 T N -0.524 114.105 114.554 0.125 0.000 2.864 149 T HA 0.452 4.816 4.350 0.024 0.000 0.299 149 T C 0.070 174.824 174.700 0.091 0.000 1.166 149 T CA -0.496 61.663 62.100 0.098 0.000 1.007 149 T CB 1.329 70.259 68.868 0.103 0.000 1.219 149 T HN 0.572 nan 8.240 nan 0.000 0.506 150 E N 0.737 120.980 120.200 0.072 0.000 2.481 150 E HA 0.232 4.596 4.350 0.024 0.000 0.198 150 E C 0.936 177.574 176.600 0.063 0.000 1.027 150 E CA 0.052 56.489 56.400 0.062 0.000 0.900 150 E CB 0.847 30.576 29.700 0.049 0.000 0.993 150 E HN 0.721 nan 8.360 nan 0.000 0.482 151 G N 0.642 109.484 108.800 0.070 0.000 2.940 151 G HA2 0.198 4.172 3.960 0.024 0.000 0.164 151 G HA3 0.198 4.172 3.960 0.024 0.000 0.164 151 G C -0.378 174.579 174.900 0.095 0.000 1.326 151 G CA -0.597 44.544 45.100 0.069 0.000 1.020 151 G HN -0.069 nan 8.290 nan 0.000 0.586 152 E N 1.899 122.165 120.200 0.109 0.000 2.480 152 E HA 0.106 4.470 4.350 0.024 0.000 0.258 152 E C -1.906 174.834 176.600 0.233 0.000 0.984 152 E CA -0.770 55.732 56.400 0.171 0.000 0.930 152 E CB 0.678 30.519 29.700 0.234 0.000 0.936 152 E HN 0.167 nan 8.360 nan 0.000 0.466 153 P HA 0.027 nan 4.420 nan 0.000 0.276 153 P C -0.678 176.872 177.300 0.415 0.000 1.252 153 P CA -0.479 62.783 63.100 0.269 0.000 0.802 153 P CB 0.480 32.276 31.700 0.159 0.000 1.035 154 F N 2.410 122.541 119.950 0.302 0.000 2.472 154 F HA 0.280 4.822 4.527 0.025 0.000 0.364 154 F C -0.968 174.962 175.800 0.217 0.000 1.090 154 F CA -0.802 57.385 58.000 0.311 0.000 1.188 154 F CB -0.061 39.141 39.000 0.336 0.000 1.105 154 F HN -0.047 nan 8.300 nan 0.000 0.536 155 V N 8.471 128.343 119.914 -0.070 0.000 2.513 155 V HA 0.571 4.705 4.120 0.024 0.000 0.299 155 V C -0.476 175.383 176.094 -0.391 0.000 1.035 155 V CA -0.607 61.466 62.300 -0.378 0.000 0.889 155 V CB 1.267 32.922 31.823 -0.281 0.000 0.988 155 V HN 0.666 nan 8.190 nan 0.000 0.440 156 F N 1.634 121.333 119.950 -0.419 0.000 2.662 156 F HA 0.786 5.321 4.527 0.014 0.000 0.312 156 F C -0.698 175.054 175.800 -0.079 0.000 1.113 156 F CA -1.348 56.490 58.000 -0.270 0.000 0.951 156 F CB 1.545 40.303 39.000 -0.404 0.000 1.344 156 F HN 0.216 nan 8.300 nan 0.000 0.462 157 K N 1.382 121.906 120.400 0.207 0.000 2.185 157 K HA 0.697 5.031 4.320 0.024 0.000 0.240 157 K C -1.226 175.604 176.600 0.383 0.000 0.983 157 K CA -0.897 55.522 56.287 0.219 0.000 0.873 157 K CB 2.501 35.074 32.500 0.123 0.000 1.118 157 K HN 0.634 nan 8.250 nan 0.000 0.441 158 I N 2.149 122.904 120.570 0.307 0.000 2.328 158 I HA 0.277 4.461 4.170 0.024 0.000 0.287 158 I C -0.205 176.091 176.117 0.300 0.000 1.012 158 I CA -0.531 60.942 61.300 0.289 0.000 1.195 158 I CB 1.271 39.311 38.000 0.066 0.000 1.350 158 I HN 0.357 nan 8.210 nan 0.000 0.464 159 R N 6.501 127.228 120.500 0.378 0.000 2.295 159 R HA 0.320 4.675 4.340 0.024 0.000 0.324 159 R C -0.283 176.264 176.300 0.412 0.000 0.968 159 R CA -0.702 55.612 56.100 0.357 0.000 0.837 159 R CB 1.115 31.601 30.300 0.311 0.000 1.133 159 R HN 0.460 nan 8.270 nan 0.000 0.450 160 K N 2.934 123.518 120.400 0.305 0.000 2.401 160 K HA 0.193 4.528 4.320 0.024 0.000 0.278 160 K C -0.560 176.034 176.600 -0.009 0.000 1.018 160 K CA -0.026 56.243 56.287 -0.031 0.000 0.981 160 K CB 0.909 33.384 32.500 -0.043 0.000 0.933 160 K HN 0.711 nan 8.250 nan 0.000 0.477 161 A N 2.677 125.386 122.820 -0.186 0.000 2.272 161 A HA 0.222 4.557 4.320 0.024 0.000 0.275 161 A C 0.440 178.012 177.584 -0.021 0.000 1.096 161 A CA -0.001 52.018 52.037 -0.031 0.000 0.822 161 A CB 0.169 19.015 19.000 -0.258 0.000 1.088 161 A HN 0.970 nan 8.150 nan 0.000 0.495 162 T N 0.000 114.584 114.554 0.049 0.000 3.816 162 T HA 0.000 4.364 4.350 0.024 0.000 0.228 162 T CA 0.000 62.111 62.100 0.019 0.000 1.349 162 T CB 0.000 68.886 68.868 0.030 0.000 0.612 162 T HN 0.000 nan 8.240 nan 0.000 0.658