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 3pcd_1_C DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.444 122.016 120.570 0.002 0.000 2.496 2 I HA 0.192 4.362 4.170 -0.000 0.000 0.285 2 I C 0.285 176.404 176.117 0.002 0.000 1.080 2 I CA 0.217 61.519 61.300 0.002 0.000 1.404 2 I CB 0.218 38.220 38.000 0.003 0.000 1.403 2 I HN 0.271 nan 8.210 nan 0.000 0.539 3 E N 5.905 126.106 120.200 0.002 0.000 2.191 3 E HA 0.430 4.780 4.350 -0.000 0.000 0.263 3 E C -0.560 176.041 176.600 0.002 0.000 0.881 3 E CA -0.887 55.514 56.400 0.002 0.000 0.757 3 E CB 2.429 32.130 29.700 0.001 0.000 1.147 3 E HN 0.216 nan 8.360 nan 0.000 0.414 4 L N 1.505 122.729 121.223 0.002 0.000 2.569 4 L HA 0.406 4.746 4.340 -0.000 0.000 0.247 4 L C 0.507 177.378 176.870 0.002 0.000 1.135 4 L CA -0.664 54.177 54.840 0.002 0.000 0.812 4 L CB 0.157 42.218 42.059 0.003 0.000 1.431 4 L HN 0.455 nan 8.230 nan 0.000 0.499 5 L N 1.538 122.762 121.223 0.001 0.000 2.461 5 L HA 0.195 4.535 4.340 -0.000 0.000 0.272 5 L C -1.837 175.035 176.870 0.002 0.000 1.197 5 L CA -1.539 53.302 54.840 0.001 0.000 0.836 5 L CB -0.166 41.894 42.059 0.001 0.000 1.105 5 L HN 0.471 nan 8.230 nan 0.000 0.477 6 P HA 0.129 nan 4.420 nan 0.000 0.278 6 P C -0.655 176.647 177.300 0.003 0.000 1.238 6 P CA -0.545 62.556 63.100 0.002 0.000 0.794 6 P CB 0.614 32.315 31.700 0.001 0.000 0.955 7 E N 0.945 121.148 120.200 0.005 0.000 2.392 7 E HA 0.070 4.420 4.350 -0.000 0.000 0.264 7 E C -0.436 176.168 176.600 0.008 0.000 1.024 7 E CA -0.166 56.239 56.400 0.008 0.000 0.903 7 E CB 0.383 30.090 29.700 0.011 0.000 0.963 7 E HN 0.347 nan 8.360 nan 0.000 0.432 8 T N 6.499 121.058 114.554 0.009 0.000 2.871 8 T HA 0.090 4.439 4.350 -0.000 0.000 0.296 8 T C -2.128 172.581 174.700 0.015 0.000 0.998 8 T CA -0.962 61.144 62.100 0.009 0.000 1.162 8 T CB 0.327 69.200 68.868 0.008 0.000 0.947 8 T HN 0.395 nan 8.240 nan 0.000 0.536 9 P HA 0.190 nan 4.420 nan 0.000 0.271 9 P C -0.142 177.172 177.300 0.023 0.000 1.216 9 P CA -0.386 62.721 63.100 0.013 0.000 0.776 9 P CB 0.597 32.301 31.700 0.006 0.000 0.881 10 S N 1.916 117.636 115.700 0.032 0.000 2.603 10 S HA 0.232 4.702 4.470 -0.000 0.000 0.268 10 S C -0.380 174.243 174.600 0.038 0.000 1.317 10 S CA -0.365 57.869 58.200 0.056 0.000 1.012 10 S CB -0.008 63.236 63.200 0.072 0.000 0.926 10 S HN 0.353 nan 8.310 nan 0.000 0.539 11 Q N 1.146 120.975 119.800 0.048 0.000 2.456 11 Q HA 0.275 4.615 4.340 -0.000 0.000 0.283 11 Q C -0.468 175.561 176.000 0.048 0.000 1.084 11 Q CA -0.652 55.169 55.803 0.030 0.000 0.801 11 Q CB 1.517 30.263 28.738 0.014 0.000 1.434 11 Q HN 0.765 nan 8.270 nan 0.000 0.419 12 T N -0.006 114.566 114.554 0.030 0.000 2.937 12 T HA 0.156 4.506 4.350 -0.000 0.000 0.316 12 T C 1.194 175.912 174.700 0.030 0.000 1.079 12 T CA 0.777 62.899 62.100 0.037 0.000 1.131 12 T CB 0.494 69.365 68.868 0.005 0.000 1.000 12 T HN 0.630 nan 8.240 nan 0.000 0.549 13 A N 3.396 126.249 122.820 0.054 0.000 2.067 13 A HA 0.450 4.770 4.320 -0.000 0.000 0.219 13 A C 1.438 178.984 177.584 -0.064 0.000 1.158 13 A CA 1.056 53.082 52.037 -0.018 0.000 0.661 13 A CB -1.386 17.604 19.000 -0.017 0.000 0.801 13 A HN 1.999 nan 8.150 nan 0.000 0.452 14 G N -1.555 107.211 108.800 -0.057 0.000 2.781 14 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.683 14 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.683 14 G C -1.355 173.434 174.900 -0.185 0.000 1.390 14 G CA -0.181 44.855 45.100 -0.107 0.000 0.850 14 G HN 0.206 nan 8.290 nan 0.000 0.557 15 P HA 0.034 nan 4.420 nan 0.000 0.229 15 P C 0.406 177.383 177.300 -0.538 0.000 1.160 15 P CA 1.277 64.095 63.100 -0.471 0.000 0.777 15 P CB 0.058 31.374 31.700 -0.640 0.000 0.814 16 Y N -1.047 119.212 120.300 -0.068 0.000 2.751 16 Y HA 0.188 4.737 4.550 -0.001 0.000 0.289 16 Y C 2.035 177.846 175.900 -0.148 0.000 1.110 16 Y CA -0.918 57.136 58.100 -0.077 0.000 1.251 16 Y CB -0.702 37.732 38.460 -0.043 0.000 1.178 16 Y HN -0.243 nan 8.280 nan 0.000 0.540 17 V N -0.048 119.757 119.914 -0.182 0.000 2.469 17 V HA -0.339 3.781 4.120 -0.000 0.000 0.251 17 V C 1.805 177.746 176.094 -0.256 0.000 1.064 17 V CA 2.361 64.495 62.300 -0.277 0.000 1.066 17 V CB -0.229 31.379 31.823 -0.358 0.000 0.667 17 V HN 0.628 nan 8.190 nan 0.000 0.461 18 H N 0.395 119.458 119.070 -0.012 0.000 2.422 18 H HA -0.154 4.401 4.556 -0.000 0.000 0.298 18 H C 2.282 177.589 175.328 -0.036 0.000 1.098 18 H CA 2.059 58.108 56.048 0.003 0.000 1.315 18 H CB -0.358 29.457 29.762 0.089 0.000 1.382 18 H HN 0.662 nan 8.280 nan 0.000 0.523 19 I N -1.084 119.528 120.570 0.071 0.000 2.454 19 I HA -0.083 4.087 4.170 -0.000 0.000 0.254 19 I C 2.190 178.287 176.117 -0.034 0.000 1.156 19 I CA 1.895 63.205 61.300 0.018 0.000 1.433 19 I CB -0.198 37.808 38.000 0.010 0.000 1.082 19 I HN 0.206 nan 8.210 nan 0.000 0.432 20 G N 1.094 109.848 108.800 -0.077 0.000 2.673 20 G HA2 0.243 4.202 3.960 -0.000 0.000 0.208 20 G HA3 0.243 4.202 3.960 -0.000 0.000 0.208 20 G C 1.385 176.206 174.900 -0.131 0.000 1.128 20 G CA 0.048 45.083 45.100 -0.107 0.000 0.805 20 G HN 0.407 nan 8.290 nan 0.000 0.526 21 L N -0.171 120.937 121.223 -0.191 0.000 2.966 21 L HA 0.525 4.865 4.340 -0.000 0.000 0.262 21 L C 0.828 177.728 176.870 0.051 0.000 1.165 21 L CA 0.125 54.852 54.840 -0.187 0.000 0.978 21 L CB 1.100 42.724 42.059 -0.725 0.000 1.337 21 L HN 0.169 nan 8.230 nan 0.000 0.563 22 A N -0.301 122.544 122.820 0.042 0.000 3.474 22 A HA 0.397 4.717 4.320 -0.000 0.000 0.251 22 A C 0.520 178.024 177.584 -0.133 0.000 1.062 22 A CA -0.321 51.710 52.037 -0.011 0.000 0.945 22 A CB 0.075 19.247 19.000 0.286 0.000 1.296 22 A HN 0.064 nan 8.150 nan 0.000 0.592 23 L N 0.374 121.504 121.223 -0.155 0.000 1.978 23 L HA -0.243 4.096 4.340 -0.000 0.000 0.218 23 L C 2.439 179.212 176.870 -0.162 0.000 1.075 23 L CA 2.707 57.471 54.840 -0.126 0.000 0.767 23 L CB -0.586 41.412 42.059 -0.102 0.000 0.890 23 L HN 0.811 nan 8.230 nan 0.000 0.434 24 E N -0.713 119.316 120.200 -0.284 0.000 2.023 24 E HA -0.275 4.075 4.350 -0.000 0.000 0.196 24 E C 2.212 178.688 176.600 -0.206 0.000 1.003 24 E CA 1.437 57.676 56.400 -0.268 0.000 0.809 24 E CB -0.254 29.196 29.700 -0.416 0.000 0.755 24 E HN 0.430 nan 8.360 nan 0.000 0.449 25 A N 0.758 123.404 122.820 -0.290 0.000 1.986 25 A HA -0.202 4.117 4.320 -0.000 0.000 0.220 25 A C 2.324 179.861 177.584 -0.078 0.000 1.171 25 A CA 2.062 54.002 52.037 -0.162 0.000 0.640 25 A CB -0.866 18.011 19.000 -0.206 0.000 0.811 25 A HN 0.439 nan 8.150 nan 0.000 0.451 26 A N -1.773 121.025 122.820 -0.037 0.000 2.119 26 A HA 0.368 4.687 4.320 -0.000 0.000 0.217 26 A C 1.922 179.519 177.584 0.022 0.000 1.153 26 A CA 1.340 53.413 52.037 0.059 0.000 0.692 26 A CB -1.006 18.041 19.000 0.080 0.000 0.799 26 A HN 2.018 nan 8.150 nan 0.000 0.458 27 G N -0.602 108.187 108.800 -0.019 0.000 2.225 27 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.264 27 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.264 27 G C -0.392 174.496 174.900 -0.021 0.000 1.060 27 G CA 0.248 45.338 45.100 -0.017 0.000 0.833 27 G HN 0.490 nan 8.290 nan 0.000 0.498 28 N N 0.521 119.202 118.700 -0.033 0.000 2.319 28 N HA 0.598 5.338 4.740 -0.000 0.000 0.305 28 N C -2.311 173.173 175.510 -0.044 0.000 1.103 28 N CA -1.645 51.385 53.050 -0.034 0.000 0.815 28 N CB 2.058 40.526 38.487 -0.032 0.000 1.288 28 N HN 0.075 nan 8.380 nan 0.000 0.493 29 P HA 0.008 nan 4.420 nan 0.000 0.265 29 P C -0.040 177.235 177.300 -0.042 0.000 1.193 29 P CA 0.063 63.142 63.100 -0.035 0.000 0.765 29 P CB 0.162 31.847 31.700 -0.026 0.000 0.823 30 T N 1.546 116.073 114.554 -0.045 0.000 2.849 30 T HA 0.515 4.865 4.350 -0.000 0.000 0.276 30 T C 0.515 175.201 174.700 -0.024 0.000 0.971 30 T CA -0.764 61.308 62.100 -0.047 0.000 0.949 30 T CB 1.155 69.986 68.868 -0.061 0.000 1.093 30 T HN 0.294 nan 8.240 nan 0.000 0.545 31 R N -0.268 120.223 120.500 -0.015 0.000 2.700 31 R HA 0.388 4.728 4.340 -0.000 0.000 0.253 31 R C 0.903 177.210 176.300 0.012 0.000 1.091 31 R CA -0.852 55.248 56.100 -0.000 0.000 1.104 31 R CB 0.334 30.635 30.300 0.003 0.000 1.202 31 R HN 0.598 nan 8.270 nan 0.000 0.532 32 D N 0.896 121.307 120.400 0.019 0.000 2.116 32 D HA -0.145 4.495 4.640 -0.000 0.000 0.193 32 D C -0.096 176.231 176.300 0.046 0.000 0.998 32 D CA 1.728 55.746 54.000 0.029 0.000 0.836 32 D CB 0.249 41.066 40.800 0.028 0.000 0.951 32 D HN 0.318 nan 8.370 nan 0.000 0.449 33 Q N 0.355 120.189 119.800 0.056 0.000 2.325 33 Q HA 0.347 4.687 4.340 -0.000 0.000 0.270 33 Q C -0.774 175.285 176.000 0.099 0.000 1.020 33 Q CA -0.533 55.324 55.803 0.090 0.000 0.785 33 Q CB 2.358 31.157 28.738 0.101 0.000 1.259 33 Q HN -0.021 nan 8.270 nan 0.000 0.452 34 E N 2.489 122.767 120.200 0.131 0.000 2.293 34 E HA 0.409 4.758 4.350 -0.000 0.000 0.270 34 E C -0.833 175.918 176.600 0.251 0.000 0.879 34 E CA -0.774 55.711 56.400 0.141 0.000 0.756 34 E CB 2.424 32.172 29.700 0.081 0.000 1.208 34 E HN 0.536 nan 8.360 nan 0.000 0.428 35 I N 2.626 123.352 120.570 0.260 0.000 2.322 35 I HA 0.237 4.407 4.170 -0.000 0.000 0.292 35 I C 0.272 176.688 176.117 0.497 0.000 1.060 35 I CA -0.087 61.416 61.300 0.338 0.000 1.309 35 I CB 0.666 38.774 38.000 0.180 0.000 1.415 35 I HN 0.288 nan 8.210 nan 0.000 0.492 36 W N 5.685 127.091 121.300 0.176 0.000 3.810 36 W HA 0.187 4.847 4.660 -0.001 0.000 0.395 36 W C 0.503 177.079 176.519 0.096 0.000 1.216 36 W CA -0.610 56.811 57.345 0.126 0.000 0.895 36 W CB 1.194 30.729 29.460 0.126 0.000 2.031 36 W HN 0.528 nan 8.180 nan 0.000 0.639 37 N N 1.687 119.994 118.700 -0.654 0.000 2.370 37 N HA 0.006 4.746 4.740 -0.000 0.000 0.198 37 N C -0.293 175.164 175.510 -0.089 0.000 1.156 37 N CA 0.190 52.911 53.050 -0.548 0.000 0.839 37 N CB -0.143 37.777 38.487 -0.944 0.000 0.989 37 N HN 0.166 nan 8.380 nan 0.000 0.468 38 R N 0.335 120.870 120.500 0.058 0.000 2.332 38 R HA 0.326 4.666 4.340 -0.000 0.000 0.306 38 R C 0.234 176.575 176.300 0.069 0.000 1.117 38 R CA -0.398 55.788 56.100 0.143 0.000 1.108 38 R CB 0.299 30.689 30.300 0.151 0.000 1.126 38 R HN 0.002 nan 8.270 nan 0.000 0.548 39 L N 1.555 122.794 121.223 0.027 0.000 2.179 39 L HA 0.285 4.625 4.340 -0.000 0.000 0.208 39 L C 0.811 177.623 176.870 -0.096 0.000 1.096 39 L CA 1.034 55.806 54.840 -0.115 0.000 0.779 39 L CB -0.099 41.848 42.059 -0.187 0.000 0.922 39 L HN 0.486 nan 8.230 nan 0.000 0.443 40 A N -0.606 122.283 122.820 0.115 0.000 2.330 40 A HA 0.541 4.860 4.320 -0.000 0.000 0.327 40 A C -0.253 177.448 177.584 0.195 0.000 1.155 40 A CA -0.629 51.540 52.037 0.221 0.000 0.803 40 A CB 0.636 19.758 19.000 0.204 0.000 1.208 40 A HN 0.036 nan 8.150 nan 0.000 0.477 41 K N 2.658 123.169 120.400 0.185 0.000 2.218 41 K HA 0.282 4.602 4.320 -0.000 0.000 0.276 41 K C -1.793 174.932 176.600 0.208 0.000 1.022 41 K CA -1.731 54.643 56.287 0.145 0.000 0.946 41 K CB 0.990 33.547 32.500 0.095 0.000 1.000 41 K HN 0.323 nan 8.250 nan 0.000 0.468 42 P HA -0.262 nan 4.420 nan 0.000 0.219 42 P C 0.285 177.536 177.300 -0.082 0.000 1.151 42 P CA 1.518 64.604 63.100 -0.023 0.000 0.850 42 P CB 0.068 31.742 31.700 -0.044 0.000 0.784 43 D N -1.924 118.499 120.400 0.039 0.000 2.395 43 D HA 0.152 4.792 4.640 -0.000 0.000 0.226 43 D C 0.204 176.584 176.300 0.133 0.000 1.146 43 D CA -0.307 53.717 54.000 0.041 0.000 0.830 43 D CB -0.107 40.707 40.800 0.022 0.000 0.958 43 D HN 0.020 nan 8.370 nan 0.000 0.501 44 A N 1.764 124.765 122.820 0.301 0.000 2.340 44 A HA 0.515 4.835 4.320 -0.000 0.000 0.268 44 A C -2.348 175.372 177.584 0.226 0.000 1.100 44 A CA -1.239 50.924 52.037 0.210 0.000 0.803 44 A CB 0.375 19.472 19.000 0.163 0.000 1.043 44 A HN 0.072 nan 8.150 nan 0.000 0.488 45 P HA 0.457 nan 4.420 nan 0.000 0.272 45 P C 0.503 177.733 177.300 -0.117 0.000 1.223 45 P CA 1.223 64.315 63.100 -0.013 0.000 0.784 45 P CB 0.627 32.291 31.700 -0.060 0.000 0.923 46 G N 0.611 109.358 108.800 -0.089 0.000 2.592 46 G HA2 -0.124 3.835 3.960 -0.000 0.000 0.684 46 G HA3 -0.124 3.835 3.960 -0.000 0.000 0.684 46 G C -1.117 173.744 174.900 -0.065 0.000 1.291 46 G CA -0.809 44.198 45.100 -0.156 0.000 0.891 46 G HN 0.529 nan 8.290 nan 0.000 0.544 47 E N 1.140 121.281 120.200 -0.099 0.000 2.029 47 E HA 0.131 4.481 4.350 -0.000 0.000 0.276 47 E C 0.278 176.868 176.600 -0.016 0.000 1.163 47 E CA -0.215 56.173 56.400 -0.021 0.000 0.909 47 E CB -0.007 29.654 29.700 -0.064 0.000 1.046 47 E HN 0.438 nan 8.360 nan 0.000 0.406 48 H N 3.939 122.999 119.070 -0.016 0.000 2.886 48 H HA 0.153 4.709 4.556 -0.000 0.000 0.329 48 H C 0.513 175.868 175.328 0.046 0.000 1.044 48 H CA 0.338 56.401 56.048 0.024 0.000 1.456 48 H CB 0.504 30.289 29.762 0.038 0.000 1.464 48 H HN 0.459 nan 8.280 nan 0.000 0.573 49 I N 0.565 121.224 120.570 0.147 0.000 2.969 49 I HA 0.395 4.565 4.170 -0.000 0.000 0.307 49 I C -1.368 174.853 176.117 0.174 0.000 1.149 49 I CA -1.413 59.986 61.300 0.165 0.000 1.008 49 I CB 2.378 40.512 38.000 0.224 0.000 1.232 49 I HN 0.253 nan 8.210 nan 0.000 0.435 50 L N 4.716 126.032 121.223 0.154 0.000 2.322 50 L HA 0.684 5.024 4.340 -0.000 0.000 0.281 50 L C -1.537 175.400 176.870 0.112 0.000 1.014 50 L CA -0.210 54.688 54.840 0.096 0.000 0.815 50 L CB 1.508 43.614 42.059 0.078 0.000 1.247 50 L HN 0.639 nan 8.230 nan 0.000 0.421 51 L N 6.466 127.730 121.223 0.070 0.000 2.334 51 L HA 0.697 5.036 4.340 -0.000 0.000 0.276 51 L C -0.796 176.001 176.870 -0.122 0.000 1.014 51 L CA -0.803 54.103 54.840 0.110 0.000 0.815 51 L CB 1.811 44.029 42.059 0.266 0.000 1.268 51 L HN 0.609 nan 8.230 nan 0.000 0.428 52 L N 0.574 121.594 121.223 -0.338 0.000 2.469 52 L HA 1.068 5.408 4.340 -0.000 0.000 0.256 52 L C -0.735 175.544 176.870 -0.984 0.000 1.006 52 L CA -0.297 54.100 54.840 -0.738 0.000 0.832 52 L CB 1.468 43.305 42.059 -0.371 0.000 1.421 52 L HN 0.666 nan 8.230 nan 0.000 0.410 53 G N 0.796 108.799 108.800 -1.328 0.000 2.368 53 G HA2 0.445 4.405 3.960 -0.000 0.000 0.293 53 G HA3 0.445 4.405 3.960 -0.000 0.000 0.293 53 G C -2.082 172.441 174.900 -0.629 0.000 1.467 53 G CA -0.635 43.985 45.100 -0.799 0.000 0.804 53 G HN 0.809 nan 8.290 nan 0.000 0.535 54 Q N -1.301 118.410 119.800 -0.148 0.000 2.378 54 Q HA 0.747 5.087 4.340 -0.000 0.000 0.276 54 Q C -1.025 175.029 176.000 0.091 0.000 1.083 54 Q CA -1.121 54.647 55.803 -0.059 0.000 0.856 54 Q CB 3.073 31.720 28.738 -0.152 0.000 1.383 54 Q HN 0.395 nan 8.270 nan 0.000 0.458 55 V N 1.395 121.288 119.914 -0.036 0.000 2.531 55 V HA 0.431 4.551 4.120 -0.000 0.000 0.301 55 V C -1.460 174.535 176.094 -0.166 0.000 1.034 55 V CA -0.808 61.515 62.300 0.038 0.000 0.865 55 V CB 0.733 32.611 31.823 0.092 0.000 0.995 55 V HN 0.592 nan 8.190 nan 0.000 0.424 56 Y N 2.129 122.449 120.300 0.033 0.000 2.468 56 Y HA 0.615 5.165 4.550 -0.001 0.000 0.342 56 Y C 0.266 176.177 175.900 0.018 0.000 1.021 56 Y CA -1.338 56.773 58.100 0.019 0.000 1.079 56 Y CB 1.472 39.928 38.460 -0.008 0.000 1.226 56 Y HN 0.831 nan 8.280 nan 0.000 0.460 57 D N -0.326 120.166 120.400 0.152 0.000 2.466 57 D HA 0.246 4.886 4.640 -0.000 0.000 0.262 57 D C 1.409 177.743 176.300 0.057 0.000 1.177 57 D CA -0.490 53.562 54.000 0.086 0.000 1.035 57 D CB 0.651 41.491 40.800 0.067 0.000 1.105 57 D HN 0.659 nan 8.370 nan 0.000 0.551 58 G N -0.726 108.090 108.800 0.026 0.000 2.501 58 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.220 58 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.220 58 G C 0.953 175.825 174.900 -0.046 0.000 1.114 58 G CA 0.300 45.399 45.100 -0.001 0.000 0.757 58 G HN 0.503 nan 8.290 nan 0.000 0.559 59 N N 0.211 118.854 118.700 -0.094 0.000 2.280 59 N HA 0.120 4.860 4.740 -0.000 0.000 0.192 59 N C 1.588 176.845 175.510 -0.421 0.000 1.109 59 N CA 0.795 53.703 53.050 -0.236 0.000 0.855 59 N CB 0.541 38.885 38.487 -0.238 0.000 0.974 59 N HN 0.364 nan 8.380 nan 0.000 0.482 60 G N 0.768 109.442 108.800 -0.209 0.000 2.136 60 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.242 60 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.242 60 G C -0.431 174.528 174.900 0.099 0.000 0.989 60 G CA -0.035 45.031 45.100 -0.057 0.000 0.682 60 G HN 0.546 nan 8.290 nan 0.000 0.522 61 H N -0.823 118.349 119.070 0.169 0.000 2.467 61 H HA 0.594 5.149 4.556 -0.000 0.000 0.331 61 H C 1.037 176.366 175.328 0.001 0.000 1.120 61 H CA -1.119 54.986 56.048 0.094 0.000 1.270 61 H CB 1.239 31.031 29.762 0.051 0.000 1.466 61 H HN 0.192 nan 8.280 nan 0.000 0.504 62 L N 2.269 123.495 121.223 0.005 0.000 2.499 62 L HA -0.014 4.326 4.340 -0.000 0.000 0.281 62 L C -0.190 176.603 176.870 -0.128 0.000 1.234 62 L CA -0.084 54.612 54.840 -0.239 0.000 0.839 62 L CB 0.440 42.356 42.059 -0.240 0.000 1.104 62 L HN 0.395 nan 8.230 nan 0.000 0.500 63 V N 4.101 123.921 119.914 -0.157 0.000 2.294 63 V HA 0.221 4.341 4.120 -0.000 0.000 0.272 63 V C 0.678 176.685 176.094 -0.145 0.000 1.027 63 V CA -0.305 61.934 62.300 -0.101 0.000 0.823 63 V CB 0.858 32.657 31.823 -0.039 0.000 1.030 63 V HN 0.673 nan 8.190 nan 0.000 0.457 64 R N 2.337 122.668 120.500 -0.281 0.000 2.449 64 R HA 0.158 4.497 4.340 -0.000 0.000 0.262 64 R C 0.002 176.054 176.300 -0.413 0.000 1.006 64 R CA 0.172 56.003 56.100 -0.448 0.000 1.104 64 R CB 0.067 29.846 30.300 -0.867 0.000 1.206 64 R HN 0.819 nan 8.270 nan 0.000 0.538 65 D N -1.404 118.917 120.400 -0.132 0.000 2.636 65 D HA -0.028 4.612 4.640 -0.000 0.000 0.270 65 D C -0.005 176.376 176.300 0.134 0.000 1.430 65 D CA -0.421 53.625 54.000 0.076 0.000 0.796 65 D CB -0.129 40.693 40.800 0.037 0.000 1.117 65 D HN -0.013 nan 8.370 nan 0.000 0.480 66 S N -0.260 115.544 115.700 0.173 0.000 2.603 66 S HA 0.612 5.082 4.470 -0.000 0.000 0.268 66 S C -0.359 174.473 174.600 0.386 0.000 1.317 66 S CA -0.762 57.562 58.200 0.206 0.000 1.012 66 S CB 1.021 64.295 63.200 0.123 0.000 0.926 66 S HN 0.229 nan 8.310 nan 0.000 0.539 67 F N 1.399 121.457 119.950 0.180 0.000 2.556 67 F HA 0.753 5.280 4.527 -0.000 0.000 0.314 67 F C -1.934 173.973 175.800 0.179 0.000 1.106 67 F CA -1.194 56.932 58.000 0.210 0.000 0.911 67 F CB 1.322 40.421 39.000 0.165 0.000 1.190 67 F HN 0.557 nan 8.300 nan 0.000 0.448 68 L N 4.955 125.756 121.223 -0.704 0.000 2.408 68 L HA 0.509 4.849 4.340 -0.000 0.000 0.268 68 L C -1.047 175.373 176.870 -0.750 0.000 0.986 68 L CA -0.523 53.964 54.840 -0.588 0.000 0.820 68 L CB 2.355 44.056 42.059 -0.597 0.000 1.303 68 L HN 0.566 nan 8.230 nan 0.000 0.411 69 E N 2.029 121.991 120.200 -0.396 0.000 2.199 69 E HA 0.728 5.078 4.350 -0.000 0.000 0.269 69 E C -1.120 175.367 176.600 -0.189 0.000 0.899 69 E CA -0.935 55.276 56.400 -0.314 0.000 0.772 69 E CB 3.025 32.731 29.700 0.010 0.000 1.155 69 E HN 0.387 nan 8.360 nan 0.000 0.408 70 V N -0.419 119.321 119.914 -0.291 0.000 2.823 70 V HA 0.665 4.784 4.120 -0.000 0.000 0.312 70 V C -1.170 175.015 176.094 0.153 0.000 1.072 70 V CA -0.833 61.418 62.300 -0.083 0.000 0.937 70 V CB 2.176 33.895 31.823 -0.174 0.000 1.013 70 V HN 0.853 nan 8.190 nan 0.000 0.430 71 W N 5.607 126.949 121.300 0.070 0.000 3.042 71 W HA 0.689 5.349 4.660 0.000 0.000 0.337 71 W C -1.526 175.142 176.519 0.248 0.000 1.086 71 W CA -0.448 57.034 57.345 0.229 0.000 1.236 71 W CB 2.133 31.761 29.460 0.280 0.000 1.381 71 W HN 1.048 nan 8.180 nan 0.000 0.472 72 Q N 3.742 123.457 119.800 -0.141 0.000 2.482 72 Q HA 0.757 5.097 4.340 -0.000 0.000 0.286 72 Q C -1.532 174.078 176.000 -0.650 0.000 1.007 72 Q CA -0.961 54.675 55.803 -0.279 0.000 0.801 72 Q CB 1.919 30.575 28.738 -0.138 0.000 1.455 72 Q HN 0.392 nan 8.270 nan 0.000 0.398 73 A N 1.208 123.437 122.820 -0.985 0.000 2.287 73 A HA 0.491 4.811 4.320 -0.000 0.000 0.273 73 A C -0.330 176.950 177.584 -0.507 0.000 1.091 73 A CA 0.030 51.462 52.037 -1.009 0.000 0.817 73 A CB 0.099 18.492 19.000 -1.011 0.000 1.069 73 A HN 0.874 nan 8.150 nan 0.000 0.492 74 D N 0.004 120.101 120.400 -0.504 0.000 2.380 74 D HA 0.347 4.987 4.640 -0.000 0.000 0.254 74 D C 1.052 176.979 176.300 -0.621 0.000 1.288 74 D CA 0.193 53.658 54.000 -0.891 0.000 1.008 74 D CB 0.251 40.598 40.800 -0.755 0.000 1.099 74 D HN 0.465 nan 8.370 nan 0.000 0.537 75 A N -0.426 122.034 122.820 -0.600 0.000 2.178 75 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 75 A C 1.306 178.719 177.584 -0.285 0.000 1.157 75 A CA 0.793 52.593 52.037 -0.396 0.000 0.689 75 A CB -0.682 18.105 19.000 -0.354 0.000 0.787 75 A HN 0.538 nan 8.150 nan 0.000 0.465 76 N N -0.649 117.888 118.700 -0.272 0.000 2.230 76 N HA 0.168 4.908 4.740 -0.000 0.000 0.202 76 N C 0.905 176.304 175.510 -0.184 0.000 1.119 76 N CA 0.821 53.756 53.050 -0.192 0.000 0.851 76 N CB 0.518 38.913 38.487 -0.153 0.000 0.990 76 N HN 0.563 nan 8.380 nan 0.000 0.497 77 G N 1.413 110.066 108.800 -0.245 0.000 2.212 77 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.255 77 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.255 77 G C -0.464 174.293 174.900 -0.238 0.000 1.062 77 G CA -0.110 44.845 45.100 -0.241 0.000 0.815 77 G HN 0.378 nan 8.290 nan 0.000 0.497 78 E N -0.834 119.197 120.200 -0.282 0.000 2.222 78 E HA 0.485 4.834 4.350 -0.000 0.000 0.267 78 E C -1.087 175.353 176.600 -0.267 0.000 0.884 78 E CA -0.982 55.303 56.400 -0.191 0.000 0.764 78 E CB 1.563 31.209 29.700 -0.090 0.000 1.169 78 E HN 0.227 nan 8.360 nan 0.000 0.413 79 Y N 1.609 121.855 120.300 -0.090 0.000 2.383 79 Y HA 0.086 4.636 4.550 -0.000 0.000 0.344 79 Y C 0.371 176.261 175.900 -0.017 0.000 0.986 79 Y CA -0.376 57.629 58.100 -0.158 0.000 1.175 79 Y CB 0.976 39.354 38.460 -0.136 0.000 1.152 79 Y HN 0.172 nan 8.280 nan 0.000 0.511 80 Q N 4.251 124.116 119.800 0.109 0.000 2.466 80 Q HA 0.081 4.421 4.340 -0.000 0.000 0.242 80 Q C 0.305 176.467 176.000 0.269 0.000 1.046 80 Q CA -0.233 55.670 55.803 0.166 0.000 0.841 80 Q CB 0.980 29.814 28.738 0.161 0.000 1.193 80 Q HN 0.845 nan 8.270 nan 0.000 0.508 81 D N 0.618 121.228 120.400 0.350 0.000 2.234 81 D HA -0.070 4.569 4.640 -0.000 0.000 0.205 81 D C 0.275 176.747 176.300 0.286 0.000 0.962 81 D CA 0.148 54.408 54.000 0.434 0.000 0.855 81 D CB 0.283 41.291 40.800 0.347 0.000 0.951 81 D HN 0.293 nan 8.370 nan 0.000 0.500 82 A N 0.797 123.737 122.820 0.200 0.000 2.666 82 A HA 0.156 4.476 4.320 -0.000 0.000 0.301 82 A C -0.743 176.939 177.584 0.163 0.000 1.470 82 A CA -0.474 51.656 52.037 0.155 0.000 1.159 82 A CB -1.228 17.834 19.000 0.104 0.000 1.116 82 A HN 0.282 nan 8.150 nan 0.000 0.548 83 Y N 3.353 123.709 120.300 0.093 0.000 2.544 83 Y HA 0.286 4.835 4.550 -0.000 0.000 0.330 83 Y C 0.263 176.206 175.900 0.071 0.000 1.136 83 Y CA 0.876 59.032 58.100 0.095 0.000 1.417 83 Y CB 0.345 38.865 38.460 0.101 0.000 1.229 83 Y HN 0.709 nan 8.280 nan 0.000 0.532 84 N N 5.622 124.157 118.700 -0.275 0.000 2.493 84 N HA 0.106 4.846 4.740 -0.000 0.000 0.279 84 N C -0.282 175.091 175.510 -0.228 0.000 1.082 84 N CA -0.488 52.498 53.050 -0.107 0.000 0.963 84 N CB 1.126 39.596 38.487 -0.028 0.000 1.627 84 N HN 0.816 nan 8.380 nan 0.000 0.499 85 L N 1.867 123.042 121.223 -0.081 0.000 2.353 85 L HA -0.033 4.307 4.340 -0.000 0.000 0.220 85 L C 1.545 178.392 176.870 -0.038 0.000 1.133 85 L CA 1.030 55.841 54.840 -0.049 0.000 0.798 85 L CB 0.025 42.121 42.059 0.062 0.000 0.922 85 L HN 0.605 nan 8.230 nan 0.000 0.445 86 E N -0.364 119.818 120.200 -0.031 0.000 2.216 86 E HA -0.043 4.307 4.350 -0.000 0.000 0.192 86 E C 0.382 176.970 176.600 -0.020 0.000 0.988 86 E CA -0.149 56.243 56.400 -0.012 0.000 0.834 86 E CB 0.156 29.857 29.700 0.002 0.000 0.772 86 E HN 0.446 nan 8.360 nan 0.000 0.479 87 N N 0.549 119.219 118.700 -0.051 0.000 2.395 87 N HA -0.061 4.679 4.740 -0.000 0.000 0.246 87 N C 0.494 175.997 175.510 -0.012 0.000 1.246 87 N CA 0.407 53.435 53.050 -0.037 0.000 0.879 87 N CB 0.745 39.183 38.487 -0.081 0.000 1.098 87 N HN 0.069 nan 8.380 nan 0.000 0.444 88 A N 1.096 123.940 122.820 0.039 0.000 1.968 88 A HA 0.020 4.340 4.320 -0.000 0.000 0.217 88 A C 0.326 177.997 177.584 0.144 0.000 1.169 88 A CA 0.963 53.050 52.037 0.083 0.000 0.638 88 A CB -0.128 18.928 19.000 0.093 0.000 0.812 88 A HN 0.561 nan 8.150 nan 0.000 0.446 89 F N 0.055 119.980 119.950 -0.043 0.000 2.561 89 F HA 0.525 5.052 4.527 -0.000 0.000 0.313 89 F C -1.523 174.236 175.800 -0.069 0.000 1.126 89 F CA -1.456 56.508 58.000 -0.060 0.000 0.918 89 F CB 1.505 40.457 39.000 -0.081 0.000 1.199 89 F HN -0.036 nan 8.300 nan 0.000 0.444 90 N N 3.393 121.486 118.700 -1.012 0.000 2.296 90 N HA 0.198 4.938 4.740 -0.000 0.000 0.294 90 N C -0.123 174.781 175.510 -1.010 0.000 1.033 90 N CA -0.389 52.243 53.050 -0.696 0.000 0.839 90 N CB 2.199 40.399 38.487 -0.478 0.000 1.395 90 N HN 0.565 nan 8.380 nan 0.000 0.479 91 S N 0.728 116.152 115.700 -0.460 0.000 2.481 91 S HA 0.048 4.518 4.470 -0.000 0.000 0.231 91 S C 0.253 174.925 174.600 0.119 0.000 0.996 91 S CA 0.601 58.630 58.200 -0.286 0.000 0.942 91 S CB -0.066 62.883 63.200 -0.418 0.000 0.768 91 S HN 0.530 nan 8.310 nan 0.000 0.520 92 F N 0.523 120.638 119.950 0.276 0.000 2.492 92 F HA 0.694 5.221 4.527 -0.000 0.000 0.327 92 F C 0.247 176.205 175.800 0.263 0.000 1.079 92 F CA -0.328 57.930 58.000 0.430 0.000 0.967 92 F CB 1.456 40.758 39.000 0.503 0.000 1.169 92 F HN 0.011 nan 8.300 nan 0.000 0.472 93 G N 3.936 112.288 108.800 -0.748 0.000 2.608 93 G HA2 0.590 4.550 3.960 -0.000 0.000 0.291 93 G HA3 0.590 4.550 3.960 -0.000 0.000 0.291 93 G C -2.045 172.384 174.900 -0.786 0.000 1.425 93 G CA -1.139 43.653 45.100 -0.513 0.000 0.787 93 G HN 0.661 nan 8.290 nan 0.000 0.484 94 R N -0.527 119.693 120.500 -0.467 0.000 2.673 94 R HA 0.799 5.138 4.340 -0.000 0.000 0.281 94 R C -1.162 174.725 176.300 -0.687 0.000 0.991 94 R CA -0.717 55.124 56.100 -0.431 0.000 0.896 94 R CB 2.383 32.732 30.300 0.083 0.000 1.201 94 R HN 0.617 nan 8.270 nan 0.000 0.457 95 T N -0.231 113.913 114.554 -0.684 0.000 2.812 95 T HA 0.853 5.203 4.350 -0.000 0.000 0.294 95 T C -1.714 172.863 174.700 -0.205 0.000 1.159 95 T CA -0.346 61.310 62.100 -0.739 0.000 1.008 95 T CB 1.979 70.544 68.868 -0.505 0.000 1.289 95 T HN 0.747 nan 8.240 nan 0.000 0.514 96 A N 0.816 123.688 122.820 0.087 0.000 2.586 96 A HA 0.794 5.114 4.320 -0.000 0.000 0.290 96 A C -0.500 177.247 177.584 0.271 0.000 1.086 96 A CA -0.329 51.877 52.037 0.281 0.000 0.665 96 A CB 1.150 20.426 19.000 0.461 0.000 1.279 96 A HN 1.178 nan 8.150 nan 0.000 0.423 97 T N -1.027 113.682 114.554 0.259 0.000 2.856 97 T HA 0.832 5.182 4.350 -0.000 0.000 0.283 97 T C -0.092 174.682 174.700 0.123 0.000 1.008 97 T CA 0.225 62.439 62.100 0.189 0.000 0.997 97 T CB 1.423 70.393 68.868 0.169 0.000 0.992 97 T HN 2.077 nan 8.240 nan 0.000 0.454 98 T N -0.176 114.410 114.554 0.053 0.000 2.812 98 T HA 0.549 4.898 4.350 -0.000 0.000 0.294 98 T C 0.371 175.057 174.700 -0.023 0.000 1.159 98 T CA -0.920 61.212 62.100 0.054 0.000 1.008 98 T CB 0.816 69.735 68.868 0.085 0.000 1.289 98 T HN 0.316 nan 8.240 nan 0.000 0.514 99 F N 1.018 121.027 119.950 0.098 0.000 2.126 99 F HA -0.014 4.513 4.527 -0.001 0.000 0.299 99 F C 2.275 178.108 175.800 0.055 0.000 1.096 99 F CA 1.602 59.645 58.000 0.071 0.000 1.255 99 F CB -0.515 38.528 39.000 0.071 0.000 0.997 99 F HN 0.555 nan 8.300 nan 0.000 0.479 100 D N -0.003 120.529 120.400 0.219 0.000 2.097 100 D HA -0.017 4.622 4.640 -0.000 0.000 0.195 100 D C 0.779 177.134 176.300 0.091 0.000 0.989 100 D CA 1.494 55.575 54.000 0.135 0.000 0.827 100 D CB -0.283 40.587 40.800 0.117 0.000 0.966 100 D HN 0.163 nan 8.370 nan 0.000 0.456 101 A N -0.338 122.530 122.820 0.080 0.000 2.410 101 A HA 0.576 4.896 4.320 -0.000 0.000 0.289 101 A C 1.005 178.611 177.584 0.036 0.000 1.200 101 A CA -0.241 51.832 52.037 0.060 0.000 0.751 101 A CB 1.502 20.553 19.000 0.086 0.000 1.161 101 A HN 0.086 nan 8.150 nan 0.000 0.459 102 G N 0.873 109.672 108.800 -0.000 0.000 2.848 102 G HA2 0.185 4.145 3.960 -0.000 0.000 0.208 102 G HA3 0.185 4.145 3.960 -0.000 0.000 0.208 102 G C 0.409 175.286 174.900 -0.037 0.000 1.152 102 G CA 0.529 45.603 45.100 -0.042 0.000 0.789 102 G HN 0.669 nan 8.290 nan 0.000 0.531 103 E N 0.221 120.408 120.200 -0.022 0.000 2.212 103 E HA 0.447 4.797 4.350 -0.000 0.000 0.268 103 E C -0.379 176.217 176.600 -0.007 0.000 0.902 103 E CA -1.312 55.033 56.400 -0.092 0.000 0.779 103 E CB 1.312 30.936 29.700 -0.128 0.000 1.172 103 E HN 0.307 nan 8.360 nan 0.000 0.409 104 W N 2.456 123.753 121.300 -0.005 0.000 2.578 104 W HA 0.662 5.322 4.660 -0.000 0.000 0.353 104 W C -0.872 175.619 176.519 -0.048 0.000 1.088 104 W CA -0.886 56.445 57.345 -0.023 0.000 1.235 104 W CB 0.741 30.179 29.460 -0.038 0.000 1.362 104 W HN 0.544 nan 8.180 nan 0.000 0.592 105 T N -0.005 114.688 114.554 0.232 0.000 2.900 105 T HA 0.681 5.030 4.350 -0.000 0.000 0.303 105 T C -1.815 172.880 174.700 -0.008 0.000 1.142 105 T CA -0.755 61.360 62.100 0.026 0.000 1.007 105 T CB 2.191 71.006 68.868 -0.089 0.000 1.156 105 T HN 0.495 nan 8.240 nan 0.000 0.490 106 L N 1.825 122.961 121.223 -0.145 0.000 2.482 106 L HA 0.538 4.878 4.340 -0.000 0.000 0.263 106 L C -1.420 175.223 176.870 -0.378 0.000 0.957 106 L CA -0.480 54.237 54.840 -0.205 0.000 0.836 106 L CB 2.132 44.211 42.059 0.033 0.000 1.324 106 L HN 0.874 nan 8.230 nan 0.000 0.406 107 H N 3.084 122.183 119.070 0.048 0.000 2.595 107 H HA 0.641 5.196 4.556 -0.000 0.000 0.313 107 H C -0.490 174.887 175.328 0.082 0.000 1.023 107 H CA -0.216 55.880 56.048 0.079 0.000 1.218 107 H CB 1.842 31.651 29.762 0.080 0.000 1.403 107 H HN 0.657 nan 8.280 nan 0.000 0.477 108 T N 1.478 116.132 114.554 0.166 0.000 2.612 108 T HA 0.467 4.817 4.350 -0.000 0.000 0.296 108 T C -1.082 173.637 174.700 0.031 0.000 1.148 108 T CA -0.359 61.825 62.100 0.141 0.000 1.077 108 T CB 1.061 70.011 68.868 0.137 0.000 1.591 108 T HN 0.370 nan 8.240 nan 0.000 0.479 109 V N 0.316 120.208 119.914 -0.036 0.000 2.864 109 V HA 0.752 4.871 4.120 -0.000 0.000 0.314 109 V C -0.345 175.634 176.094 -0.192 0.000 1.073 109 V CA -1.050 61.117 62.300 -0.222 0.000 0.956 109 V CB 1.576 33.128 31.823 -0.452 0.000 1.023 109 V HN 0.968 nan 8.190 nan 0.000 0.435 110 K N 4.261 124.509 120.400 -0.254 0.000 2.416 110 K HA 0.358 4.678 4.320 -0.000 0.000 0.283 110 K C -2.304 174.093 176.600 -0.338 0.000 1.037 110 K CA -1.413 54.652 56.287 -0.371 0.000 0.995 110 K CB 0.709 32.927 32.500 -0.470 0.000 0.938 110 K HN 0.692 nan 8.250 nan 0.000 0.475 111 P HA 0.064 nan 4.420 nan 0.000 0.275 111 P C -0.166 176.959 177.300 -0.292 0.000 1.228 111 P CA -0.336 62.577 63.100 -0.312 0.000 0.786 111 P CB 0.982 32.507 31.700 -0.292 0.000 0.927 112 G N 1.056 109.672 108.800 -0.307 0.000 2.588 112 G HA2 0.364 4.324 3.960 -0.000 0.000 0.281 112 G HA3 0.364 4.324 3.960 -0.000 0.000 0.281 112 G C -0.547 174.235 174.900 -0.197 0.000 1.236 112 G CA -0.556 44.406 45.100 -0.231 0.000 0.969 112 G HN 0.374 nan 8.290 nan 0.000 0.504 113 V N 0.008 119.847 119.914 -0.125 0.000 2.546 113 V HA 0.436 4.555 4.120 -0.000 0.000 0.284 113 V C 0.563 176.624 176.094 -0.055 0.000 1.050 113 V CA -0.243 62.020 62.300 -0.062 0.000 0.981 113 V CB 1.096 32.907 31.823 -0.021 0.000 0.990 113 V HN 0.732 nan 8.190 nan 0.000 0.474 114 V N 2.534 122.447 119.914 -0.000 0.000 3.001 114 V HA 0.739 4.859 4.120 -0.000 0.000 0.314 114 V C -0.526 175.610 176.094 0.071 0.000 1.099 114 V CA -1.084 61.237 62.300 0.035 0.000 0.989 114 V CB 2.333 34.200 31.823 0.073 0.000 1.040 114 V HN 0.704 nan 8.190 nan 0.000 0.434 115 N N 2.844 121.579 118.700 0.058 0.000 2.487 115 N HA 0.430 5.170 4.740 -0.000 0.000 0.292 115 N C -0.211 175.325 175.510 0.044 0.000 1.108 115 N CA -0.410 52.667 53.050 0.044 0.000 0.956 115 N CB 1.232 39.736 38.487 0.028 0.000 1.176 115 N HN 1.049 nan 8.380 nan 0.000 0.484 116 N N -0.044 118.670 118.700 0.023 0.000 2.328 116 N HA 0.171 4.910 4.740 -0.000 0.000 0.277 116 N C 0.741 176.252 175.510 0.002 0.000 1.286 116 N CA -0.206 52.846 53.050 0.002 0.000 0.949 116 N CB -0.175 38.299 38.487 -0.021 0.000 1.136 116 N HN 0.410 nan 8.380 nan 0.000 0.550 117 A N -0.976 121.839 122.820 -0.009 0.000 2.019 117 A HA 0.087 4.407 4.320 -0.000 0.000 0.219 117 A C 2.014 179.597 177.584 -0.001 0.000 1.164 117 A CA 1.837 53.871 52.037 -0.005 0.000 0.644 117 A CB -1.317 17.677 19.000 -0.011 0.000 0.805 117 A HN 0.866 nan 8.150 nan 0.000 0.449 118 A N -1.935 120.883 122.820 -0.003 0.000 2.208 118 A HA 0.404 4.724 4.320 -0.000 0.000 0.209 118 A C 1.804 179.389 177.584 0.002 0.000 1.161 118 A CA 1.225 53.262 52.037 -0.001 0.000 0.782 118 A CB -0.811 18.186 19.000 -0.004 0.000 0.816 118 A HN 1.834 nan 8.150 nan 0.000 0.477 119 G N -1.788 107.015 108.800 0.005 0.000 2.157 119 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.248 119 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.248 119 G C 0.112 175.016 174.900 0.008 0.000 0.979 119 G CA 0.105 45.209 45.100 0.008 0.000 0.650 119 G HN 0.822 nan 8.290 nan 0.000 0.529 120 V N 1.754 121.672 119.914 0.007 0.000 2.432 120 V HA 0.464 4.584 4.120 -0.000 0.000 0.275 120 V C -1.676 174.427 176.094 0.015 0.000 1.043 120 V CA -1.712 60.592 62.300 0.007 0.000 0.925 120 V CB 1.536 33.360 31.823 0.002 0.000 0.985 120 V HN 0.101 nan 8.190 nan 0.000 0.466 121 P HA 0.241 nan 4.420 nan 0.000 0.271 121 P C -0.384 176.945 177.300 0.048 0.000 1.220 121 P CA 0.093 63.213 63.100 0.033 0.000 0.768 121 P CB 0.439 32.154 31.700 0.026 0.000 0.848 122 M N 2.032 121.680 119.600 0.080 0.000 2.409 122 M HA 0.532 5.011 4.480 -0.000 0.000 0.329 122 M C 0.551 176.962 176.300 0.186 0.000 1.180 122 M CA -0.809 54.560 55.300 0.116 0.000 1.053 122 M CB 1.463 34.122 32.600 0.098 0.000 1.586 122 M HN 0.283 nan 8.290 nan 0.000 0.461 123 A N 2.398 125.378 122.820 0.267 0.000 2.386 123 A HA 0.509 4.829 4.320 -0.000 0.000 0.248 123 A C -2.438 175.359 177.584 0.355 0.000 1.082 123 A CA -1.363 50.856 52.037 0.303 0.000 0.789 123 A CB -0.695 18.521 19.000 0.360 0.000 1.025 123 A HN 0.433 nan 8.150 nan 0.000 0.490 124 P HA 0.102 nan 4.420 nan 0.000 0.260 124 P C -0.627 176.735 177.300 0.103 0.000 1.172 124 P CA 1.074 64.241 63.100 0.113 0.000 0.760 124 P CB 0.141 31.888 31.700 0.078 0.000 0.773 125 H N 1.976 120.947 119.070 -0.165 0.000 3.037 125 H HA 0.515 5.071 4.556 -0.000 0.000 0.355 125 H C -1.299 173.859 175.328 -0.282 0.000 1.263 125 H CA -1.039 54.719 56.048 -0.483 0.000 1.129 125 H CB 0.943 30.146 29.762 -0.931 0.000 1.861 125 H HN 0.155 nan 8.280 nan 0.000 0.546 126 I N 2.215 122.609 120.570 -0.294 0.000 2.406 126 I HA 0.165 4.335 4.170 -0.000 0.000 0.290 126 I C -0.409 175.687 176.117 -0.035 0.000 0.999 126 I CA -0.843 60.360 61.300 -0.163 0.000 1.124 126 I CB 1.613 39.514 38.000 -0.165 0.000 1.289 126 I HN 0.387 nan 8.210 nan 0.000 0.441 127 N N 7.614 126.384 118.700 0.116 0.000 2.444 127 N HA 0.485 5.225 4.740 -0.000 0.000 0.271 127 N C -0.615 175.016 175.510 0.202 0.000 1.069 127 N CA -0.078 53.106 53.050 0.225 0.000 0.965 127 N CB 2.023 40.719 38.487 0.349 0.000 1.092 127 N HN 0.458 nan 8.380 nan 0.000 0.476 128 I N 0.761 121.453 120.570 0.204 0.000 2.530 128 I HA 0.258 4.428 4.170 -0.000 0.000 0.297 128 I C -0.036 176.211 176.117 0.217 0.000 1.011 128 I CA -0.593 60.793 61.300 0.143 0.000 1.107 128 I CB 1.808 39.857 38.000 0.083 0.000 1.285 128 I HN 0.204 nan 8.210 nan 0.000 0.436 129 S N 5.704 121.476 115.700 0.120 0.000 2.605 129 S HA 0.538 5.008 4.470 -0.000 0.000 0.308 129 S C -0.887 173.599 174.600 -0.191 0.000 1.113 129 S CA -0.437 57.764 58.200 0.003 0.000 1.049 129 S CB 1.666 64.932 63.200 0.110 0.000 1.001 129 S HN 0.377 nan 8.310 nan 0.000 0.480 130 L N 4.556 125.574 121.223 -0.342 0.000 2.296 130 L HA 0.740 5.080 4.340 -0.000 0.000 0.286 130 L C -1.721 174.878 176.870 -0.452 0.000 1.023 130 L CA -0.130 54.546 54.840 -0.273 0.000 0.812 130 L CB 0.117 42.078 42.059 -0.164 0.000 1.223 130 L HN 0.518 nan 8.230 nan 0.000 0.421 131 F N 4.194 124.172 119.950 0.047 0.000 2.561 131 F HA 0.945 5.472 4.527 -0.001 0.000 0.321 131 F C 0.327 176.169 175.800 0.070 0.000 1.065 131 F CA -0.146 57.909 58.000 0.090 0.000 0.934 131 F CB 2.030 41.160 39.000 0.217 0.000 1.215 131 F HN 0.729 nan 8.300 nan 0.000 0.471 132 A N 1.335 124.281 122.820 0.209 0.000 2.481 132 A HA 0.512 4.832 4.320 -0.000 0.000 0.295 132 A C -1.154 176.450 177.584 0.033 0.000 0.986 132 A CA -1.259 50.835 52.037 0.095 0.000 0.617 132 A CB 0.858 19.896 19.000 0.064 0.000 1.364 132 A HN 0.909 nan 8.150 nan 0.000 0.452 133 R N 0.483 120.976 120.500 -0.010 0.000 2.640 133 R HA 0.434 4.774 4.340 -0.000 0.000 0.270 133 R C 0.959 177.249 176.300 -0.017 0.000 1.024 133 R CA 0.996 57.076 56.100 -0.033 0.000 1.085 133 R CB 0.183 30.444 30.300 -0.065 0.000 0.963 133 R HN 2.619 nan 8.270 nan 0.000 0.426 134 G N 2.633 111.422 108.800 -0.019 0.000 2.199 134 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.254 134 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.254 134 G C 0.084 174.966 174.900 -0.030 0.000 0.982 134 G CA 0.257 45.345 45.100 -0.019 0.000 0.632 134 G HN 0.605 nan 8.290 nan 0.000 0.529 135 I N 1.564 122.117 120.570 -0.028 0.000 2.359 135 I HA 0.282 4.452 4.170 -0.000 0.000 0.284 135 I C 0.882 176.981 176.117 -0.030 0.000 1.018 135 I CA -0.987 60.280 61.300 -0.055 0.000 1.173 135 I CB 1.275 39.222 38.000 -0.089 0.000 1.326 135 I HN -0.096 nan 8.210 nan 0.000 0.462 136 N N 5.227 123.901 118.700 -0.044 0.000 2.244 136 N HA 0.070 4.810 4.740 -0.000 0.000 0.183 136 N C 0.206 175.708 175.510 -0.014 0.000 1.016 136 N CA 1.155 54.192 53.050 -0.023 0.000 0.866 136 N CB 0.675 39.143 38.487 -0.032 0.000 0.980 136 N HN 0.547 nan 8.380 nan 0.000 0.430 137 I N 1.184 121.715 120.570 -0.064 0.000 2.607 137 I HA 0.082 4.251 4.170 -0.000 0.000 0.290 137 I C -0.435 175.540 176.117 -0.235 0.000 1.129 137 I CA -0.904 60.341 61.300 -0.092 0.000 1.042 137 I CB 1.398 39.316 38.000 -0.138 0.000 1.242 137 I HN 0.110 nan 8.210 nan 0.000 0.421 138 H N 6.714 125.585 119.070 -0.331 0.000 2.929 138 H HA 0.168 4.724 4.556 -0.000 0.000 0.358 138 H C -1.258 173.674 175.328 -0.660 0.000 1.111 138 H CA -0.174 55.479 56.048 -0.658 0.000 1.409 138 H CB 0.490 29.470 29.762 -1.304 0.000 1.373 138 H HN 0.496 nan 8.280 nan 0.000 0.610 139 L N 3.188 124.031 121.223 -0.634 0.000 2.289 139 L HA 0.216 4.556 4.340 -0.000 0.000 0.285 139 L C 0.367 177.003 176.870 -0.390 0.000 1.049 139 L CA -0.548 53.916 54.840 -0.627 0.000 0.804 139 L CB 0.843 42.331 42.059 -0.952 0.000 1.195 139 L HN 0.572 nan 8.230 nan 0.000 0.428 140 H N 1.513 120.578 119.070 -0.008 0.000 2.457 140 H HA 0.488 5.044 4.556 -0.001 0.000 0.335 140 H C -0.379 175.215 175.328 0.444 0.000 1.115 140 H CA -0.168 56.024 56.048 0.240 0.000 1.219 140 H CB 2.351 32.312 29.762 0.333 0.000 1.471 140 H HN 0.507 nan 8.280 nan 0.000 0.491 141 T N 2.016 116.929 114.554 0.597 0.000 2.754 141 T HA 0.535 4.885 4.350 -0.000 0.000 0.296 141 T C -0.982 174.020 174.700 0.503 0.000 1.205 141 T CA -0.785 61.638 62.100 0.537 0.000 1.009 141 T CB 1.792 70.904 68.868 0.407 0.000 1.368 141 T HN 0.620 nan 8.240 nan 0.000 0.509 142 R N 0.907 121.674 120.500 0.444 0.000 2.686 142 R HA 0.621 4.961 4.340 -0.000 0.000 0.283 142 R C -1.319 174.926 176.300 -0.092 0.000 0.978 142 R CA -0.827 55.385 56.100 0.187 0.000 0.897 142 R CB 2.140 32.531 30.300 0.152 0.000 1.192 142 R HN 0.503 nan 8.270 nan 0.000 0.457 143 L N 3.161 124.119 121.223 -0.442 0.000 2.287 143 L HA 0.488 4.828 4.340 -0.000 0.000 0.287 143 L C -1.389 174.986 176.870 -0.825 0.000 1.022 143 L CA -0.513 53.800 54.840 -0.879 0.000 0.814 143 L CB 0.494 41.929 42.059 -1.039 0.000 1.217 143 L HN 0.560 nan 8.230 nan 0.000 0.420 144 Y N 3.632 123.574 120.300 -0.597 0.000 2.568 144 Y HA 0.552 5.102 4.550 -0.001 0.000 0.327 144 Y C -0.601 174.886 175.900 -0.689 0.000 1.163 144 Y CA -0.328 57.478 58.100 -0.490 0.000 1.219 144 Y CB 1.592 39.961 38.460 -0.152 0.000 1.308 144 Y HN 0.353 nan 8.280 nan 0.000 0.503 145 F N 0.595 120.543 119.950 -0.002 0.000 2.482 145 F HA 0.217 4.743 4.527 -0.000 0.000 0.331 145 F C 0.917 176.742 175.800 0.041 0.000 1.115 145 F CA -1.177 56.746 58.000 -0.129 0.000 0.955 145 F CB 1.111 39.888 39.000 -0.370 0.000 1.136 145 F HN 0.551 nan 8.300 nan 0.000 0.452 146 D N 0.346 120.917 120.400 0.285 0.000 2.309 146 D HA -0.195 4.445 4.640 -0.000 0.000 0.212 146 D C 0.855 177.282 176.300 0.211 0.000 0.968 146 D CA 1.117 55.252 54.000 0.226 0.000 0.882 146 D CB -0.418 40.506 40.800 0.206 0.000 0.918 146 D HN 0.595 nan 8.370 nan 0.000 0.503 147 D N -0.158 120.400 120.400 0.263 0.000 2.325 147 D HA -0.044 4.595 4.640 -0.000 0.000 0.225 147 D C 0.274 176.649 176.300 0.125 0.000 1.096 147 D CA -0.020 54.087 54.000 0.177 0.000 0.844 147 D CB -0.200 40.715 40.800 0.192 0.000 0.925 147 D HN 0.129 nan 8.370 nan 0.000 0.513 148 E N 0.269 120.555 120.200 0.143 0.000 2.989 148 E HA 0.315 4.665 4.350 -0.000 0.000 0.207 148 E C 1.073 177.731 176.600 0.097 0.000 0.989 148 E CA -0.288 56.179 56.400 0.112 0.000 1.186 148 E CB 1.029 30.819 29.700 0.150 0.000 1.141 148 E HN 0.273 nan 8.360 nan 0.000 0.454 149 A N 0.823 123.690 122.820 0.078 0.000 1.917 149 A HA -0.298 4.021 4.320 -0.000 0.000 0.219 149 A C 2.129 179.734 177.584 0.035 0.000 1.182 149 A CA 1.553 53.621 52.037 0.052 0.000 0.633 149 A CB -0.236 18.790 19.000 0.044 0.000 0.819 149 A HN 0.270 nan 8.150 nan 0.000 0.448 150 Q N -0.980 118.841 119.800 0.034 0.000 2.030 150 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 150 Q C 2.528 178.543 176.000 0.026 0.000 0.986 150 Q CA 1.636 57.453 55.803 0.024 0.000 0.843 150 Q CB -0.401 28.349 28.738 0.020 0.000 0.904 150 Q HN 0.706 nan 8.270 nan 0.000 0.420 151 A N 1.478 124.323 122.820 0.041 0.000 1.877 151 A HA -0.222 4.097 4.320 -0.000 0.000 0.216 151 A C 1.737 179.351 177.584 0.049 0.000 1.186 151 A CA 1.689 53.757 52.037 0.053 0.000 0.620 151 A CB -0.609 18.436 19.000 0.075 0.000 0.822 151 A HN 0.333 nan 8.150 nan 0.000 0.443 152 N N 0.742 119.472 118.700 0.049 0.000 2.149 152 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 152 N C 1.685 177.161 175.510 -0.056 0.000 1.019 152 N CA 1.581 54.621 53.050 -0.016 0.000 0.857 152 N CB -0.614 37.859 38.487 -0.024 0.000 0.997 152 N HN 0.493 nan 8.380 nan 0.000 0.426 153 A N 0.697 123.503 122.820 -0.024 0.000 2.067 153 A HA -0.046 4.273 4.320 -0.000 0.000 0.219 153 A C 1.726 179.294 177.584 -0.027 0.000 1.158 153 A CA 1.084 53.103 52.037 -0.028 0.000 0.661 153 A CB -0.029 18.963 19.000 -0.013 0.000 0.801 153 A HN 0.191 nan 8.150 nan 0.000 0.452 154 K N -1.254 119.136 120.400 -0.017 0.000 2.358 154 K HA 0.128 4.448 4.320 -0.000 0.000 0.200 154 K C -0.009 176.584 176.600 -0.012 0.000 1.030 154 K CA -0.207 56.074 56.287 -0.011 0.000 1.097 154 K CB 0.046 32.547 32.500 0.002 0.000 0.862 154 K HN 0.410 nan 8.250 nan 0.000 0.534 155 C N 4.012 123.297 119.300 -0.024 0.000 2.629 155 C HA 0.144 4.604 4.460 -0.000 0.000 0.410 155 C C -0.947 174.020 174.990 -0.039 0.000 1.339 155 C CA -1.777 57.231 59.018 -0.017 0.000 1.810 155 C CB 0.408 28.135 27.740 -0.022 0.000 2.549 155 C HN 0.289 nan 8.230 nan 0.000 0.589 156 P HA -0.081 nan 4.420 nan 0.000 0.222 156 P C 1.393 178.663 177.300 -0.051 0.000 1.147 156 P CA 1.262 64.342 63.100 -0.034 0.000 0.790 156 P CB 0.056 31.739 31.700 -0.028 0.000 0.780 157 V N -0.371 119.500 119.914 -0.071 0.000 2.426 157 V HA -0.114 4.006 4.120 -0.000 0.000 0.242 157 V C 2.511 178.570 176.094 -0.059 0.000 1.036 157 V CA 0.965 63.203 62.300 -0.104 0.000 1.044 157 V CB -1.149 30.560 31.823 -0.191 0.000 0.688 157 V HN -0.007 nan 8.190 nan 0.000 0.462 158 L N 0.800 121.957 121.223 -0.110 0.000 2.079 158 L HA -0.117 4.222 4.340 -0.000 0.000 0.210 158 L C 2.114 178.942 176.870 -0.069 0.000 1.081 158 L CA 1.789 56.536 54.840 -0.155 0.000 0.752 158 L CB -1.085 40.725 42.059 -0.416 0.000 0.896 158 L HN 0.341 nan 8.230 nan 0.000 0.433 159 N N -0.781 117.884 118.700 -0.059 0.000 2.520 159 N HA -0.091 4.649 4.740 -0.000 0.000 0.185 159 N C 1.737 177.243 175.510 -0.006 0.000 1.068 159 N CA 0.669 53.700 53.050 -0.032 0.000 0.911 159 N CB 0.052 38.520 38.487 -0.031 0.000 0.961 159 N HN 0.396 nan 8.380 nan 0.000 0.446 160 L N 0.613 121.843 121.223 0.011 0.000 2.395 160 L HA 0.112 4.451 4.340 -0.000 0.000 0.218 160 L C 0.575 177.481 176.870 0.060 0.000 1.130 160 L CA 0.291 55.153 54.840 0.037 0.000 0.826 160 L CB 0.077 42.163 42.059 0.045 0.000 0.941 160 L HN 0.009 nan 8.230 nan 0.000 0.451 161 I N 0.263 120.871 120.570 0.062 0.000 2.363 161 I HA -0.034 4.136 4.170 -0.000 0.000 0.292 161 I C 1.316 177.442 176.117 0.016 0.000 1.075 161 I CA -0.039 61.292 61.300 0.050 0.000 1.333 161 I CB 0.961 38.987 38.000 0.043 0.000 1.415 161 I HN 0.164 nan 8.210 nan 0.000 0.502 162 E N 4.417 124.625 120.200 0.014 0.000 2.065 162 E HA -0.206 4.144 4.350 -0.000 0.000 0.201 162 E C 0.216 176.812 176.600 -0.006 0.000 1.016 162 E CA 1.150 57.552 56.400 0.003 0.000 0.818 162 E CB 0.055 29.757 29.700 0.004 0.000 0.749 162 E HN 0.581 nan 8.360 nan 0.000 0.453 163 Q N 0.123 119.916 119.800 -0.012 0.000 2.296 163 Q HA 0.130 4.470 4.340 -0.000 0.000 0.257 163 Q C -1.939 174.047 176.000 -0.023 0.000 0.942 163 Q CA -1.797 53.995 55.803 -0.018 0.000 0.939 163 Q CB 1.228 29.953 28.738 -0.022 0.000 1.198 163 Q HN -0.023 nan 8.270 nan 0.000 0.429 164 P HA -0.224 nan 4.420 nan 0.000 0.215 164 P C 0.843 178.126 177.300 -0.029 0.000 1.157 164 P CA 1.507 64.592 63.100 -0.026 0.000 0.874 164 P CB 0.470 32.157 31.700 -0.021 0.000 0.790 165 Q N -0.720 119.064 119.800 -0.027 0.000 2.152 165 Q HA -0.162 4.178 4.340 -0.000 0.000 0.206 165 Q C 2.148 178.124 176.000 -0.039 0.000 0.985 165 Q CA 1.534 57.319 55.803 -0.030 0.000 0.863 165 Q CB -0.685 28.035 28.738 -0.030 0.000 0.904 165 Q HN 0.310 nan 8.270 nan 0.000 0.422 166 R N 0.080 120.554 120.500 -0.044 0.000 2.115 166 R HA 0.033 4.373 4.340 -0.000 0.000 0.226 166 R C 2.167 178.431 176.300 -0.059 0.000 1.100 166 R CA 0.875 56.939 56.100 -0.061 0.000 0.980 166 R CB -0.141 30.119 30.300 -0.068 0.000 0.875 166 R HN 0.229 nan 8.270 nan 0.000 0.445 167 R N 0.982 121.454 120.500 -0.046 0.000 2.120 167 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 167 R C 1.960 178.239 176.300 -0.035 0.000 1.123 167 R CA 1.230 57.300 56.100 -0.049 0.000 0.975 167 R CB -0.117 30.143 30.300 -0.067 0.000 0.866 167 R HN 0.358 nan 8.270 nan 0.000 0.446 168 E N -0.079 120.106 120.200 -0.024 0.000 2.160 168 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 168 E C 1.946 178.563 176.600 0.028 0.000 0.991 168 E CA 1.713 58.114 56.400 0.000 0.000 0.810 168 E CB -0.154 29.541 29.700 -0.007 0.000 0.742 168 E HN 0.478 nan 8.360 nan 0.000 0.466 169 T N -0.577 113.978 114.554 0.001 0.000 2.897 169 T HA -0.114 4.236 4.350 -0.000 0.000 0.271 169 T C 1.697 176.485 174.700 0.147 0.000 1.084 169 T CA 0.766 62.868 62.100 0.003 0.000 1.123 169 T CB -0.169 68.644 68.868 -0.093 0.000 0.865 169 T HN 0.105 nan 8.240 nan 0.000 0.496 170 L N 0.001 121.329 121.223 0.176 0.000 2.592 170 L HA 0.437 4.776 4.340 -0.000 0.000 0.227 170 L C 0.486 177.520 176.870 0.274 0.000 1.127 170 L CA -0.039 54.989 54.840 0.313 0.000 0.884 170 L CB -0.073 42.129 42.059 0.238 0.000 1.065 170 L HN 0.303 nan 8.230 nan 0.000 0.457 171 I N 0.929 121.630 120.570 0.219 0.000 2.304 171 I HA 0.271 4.441 4.170 -0.000 0.000 0.291 171 I C 0.623 176.867 176.117 0.212 0.000 1.018 171 I CA -0.373 61.020 61.300 0.155 0.000 1.260 171 I CB 1.285 39.348 38.000 0.105 0.000 1.390 171 I HN -0.053 nan 8.210 nan 0.000 0.475 172 A N 5.279 128.174 122.820 0.124 0.000 2.401 172 A HA 0.588 4.907 4.320 -0.000 0.000 0.259 172 A C 0.400 178.167 177.584 0.304 0.000 1.103 172 A CA -0.481 51.698 52.037 0.237 0.000 0.789 172 A CB 0.241 19.269 19.000 0.047 0.000 1.035 172 A HN 0.746 nan 8.150 nan 0.000 0.491 173 K N 2.746 123.325 120.400 0.298 0.000 2.262 173 K HA 0.419 4.739 4.320 -0.000 0.000 0.282 173 K C 0.202 176.948 176.600 0.243 0.000 1.066 173 K CA -0.518 55.915 56.287 0.244 0.000 0.901 173 K CB 0.329 32.912 32.500 0.140 0.000 1.089 173 K HN 0.900 nan 8.250 nan 0.000 0.476 174 R N 1.362 121.991 120.500 0.215 0.000 2.570 174 R HA 0.347 4.687 4.340 -0.000 0.000 0.277 174 R C 0.246 176.465 176.300 -0.134 0.000 1.039 174 R CA 0.768 56.768 56.100 -0.167 0.000 1.065 174 R CB -0.252 29.938 30.300 -0.183 0.000 0.964 174 R HN 1.019 nan 8.270 nan 0.000 0.428 175 C N 0.495 119.664 119.300 -0.219 0.000 3.258 175 C HA 0.687 5.147 4.460 -0.000 0.000 0.376 175 C C -1.058 173.848 174.990 -0.140 0.000 1.869 175 C CA -0.949 57.995 59.018 -0.123 0.000 1.189 175 C CB 1.449 29.150 27.740 -0.064 0.000 2.230 175 C HN 0.881 nan 8.230 nan 0.000 0.432 176 E N -0.362 119.788 120.200 -0.083 0.000 2.308 176 E HA 0.683 5.032 4.350 -0.000 0.000 0.275 176 E C -1.904 174.673 176.600 -0.038 0.000 0.890 176 E CA -0.417 55.945 56.400 -0.064 0.000 0.754 176 E CB 2.357 32.026 29.700 -0.053 0.000 1.207 176 E HN 0.634 nan 8.360 nan 0.000 0.426 177 V N 4.606 124.505 119.914 -0.025 0.000 2.376 177 V HA 0.201 4.321 4.120 -0.000 0.000 0.287 177 V C -0.740 175.356 176.094 0.004 0.000 1.015 177 V CA -0.646 61.651 62.300 -0.006 0.000 0.834 177 V CB 1.578 33.403 31.823 0.002 0.000 1.001 177 V HN 0.904 nan 8.190 nan 0.000 0.428 178 D N 4.506 124.908 120.400 0.003 0.000 2.697 178 D HA -0.192 4.448 4.640 -0.000 0.000 0.235 178 D C 1.327 177.628 176.300 0.001 0.000 1.167 178 D CA 1.455 55.458 54.000 0.005 0.000 0.656 178 D CB -0.807 40.002 40.800 0.014 0.000 1.025 178 D HN 1.369 nan 8.370 nan 0.000 0.419 179 G N -0.157 108.639 108.800 -0.007 0.000 2.258 179 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.274 179 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.274 179 G C 0.279 175.173 174.900 -0.009 0.000 1.021 179 G CA 1.117 46.211 45.100 -0.011 0.000 0.798 179 G HN 0.616 nan 8.290 nan 0.000 0.507 180 K N 0.564 120.961 120.400 -0.006 0.000 2.270 180 K HA 0.646 4.966 4.320 -0.000 0.000 0.255 180 K C 0.446 177.036 176.600 -0.016 0.000 0.936 180 K CA -0.419 55.870 56.287 0.004 0.000 0.809 180 K CB 0.947 33.465 32.500 0.030 0.000 1.131 180 K HN -0.003 nan 8.250 nan 0.000 0.427 181 T N 2.685 117.226 114.554 -0.022 0.000 2.867 181 T HA 0.447 4.797 4.350 -0.000 0.000 0.297 181 T C -0.309 174.342 174.700 -0.081 0.000 0.989 181 T CA 0.227 62.278 62.100 -0.081 0.000 1.159 181 T CB 0.360 69.193 68.868 -0.059 0.000 0.928 181 T HN 0.633 nan 8.240 nan 0.000 0.538 182 A N 3.311 126.018 122.820 -0.188 0.000 2.479 182 A HA 0.839 5.159 4.320 -0.000 0.000 0.296 182 A C -1.744 175.666 177.584 -0.289 0.000 1.121 182 A CA -0.914 51.053 52.037 -0.117 0.000 0.743 182 A CB 1.389 20.357 19.000 -0.053 0.000 1.323 182 A HN 0.751 nan 8.150 nan 0.000 0.415 183 Y N -0.445 119.901 120.300 0.077 0.000 2.470 183 Y HA 0.629 5.178 4.550 -0.000 0.000 0.341 183 Y C 0.088 176.023 175.900 0.059 0.000 1.021 183 Y CA -0.509 57.658 58.100 0.112 0.000 1.025 183 Y CB 2.094 40.684 38.460 0.216 0.000 1.266 183 Y HN 0.776 nan 8.280 nan 0.000 0.448 184 R N 2.937 123.569 120.500 0.220 0.000 2.338 184 R HA 0.553 4.893 4.340 -0.000 0.000 0.317 184 R C -2.034 174.412 176.300 0.243 0.000 0.968 184 R CA -0.556 55.613 56.100 0.116 0.000 0.849 184 R CB 0.658 30.985 30.300 0.046 0.000 1.128 184 R HN 0.642 nan 8.270 nan 0.000 0.448 185 F N 4.571 124.525 119.950 0.007 0.000 2.646 185 F HA 0.342 4.868 4.527 -0.001 0.000 0.364 185 F C -1.124 174.770 175.800 0.157 0.000 1.137 185 F CA -1.062 57.004 58.000 0.110 0.000 1.085 185 F CB 0.844 39.972 39.000 0.213 0.000 1.331 185 F HN 0.509 nan 8.300 nan 0.000 0.472 186 D N 5.380 125.650 120.400 -0.216 0.000 2.264 186 D HA 0.463 5.103 4.640 -0.000 0.000 0.249 186 D C -0.178 175.886 176.300 -0.393 0.000 1.070 186 D CA 0.255 54.173 54.000 -0.137 0.000 0.912 186 D CB 1.997 42.808 40.800 0.018 0.000 1.193 186 D HN 0.389 nan 8.370 nan 0.000 0.427 187 I N 1.788 122.285 120.570 -0.121 0.000 2.466 187 I HA 0.294 4.464 4.170 -0.000 0.000 0.289 187 I C -0.078 176.098 176.117 0.098 0.000 1.026 187 I CA -0.736 60.503 61.300 -0.102 0.000 1.078 187 I CB 1.511 39.537 38.000 0.042 0.000 1.249 187 I HN -0.025 nan 8.210 nan 0.000 0.429 188 R N 6.620 127.140 120.500 0.034 0.000 2.275 188 R HA 0.463 4.802 4.340 -0.000 0.000 0.326 188 R C 0.613 177.002 176.300 0.148 0.000 0.973 188 R CA -0.548 55.601 56.100 0.080 0.000 0.854 188 R CB 1.716 31.994 30.300 -0.037 0.000 1.156 188 R HN 0.675 nan 8.270 nan 0.000 0.487 189 I N 0.830 121.526 120.570 0.210 0.000 2.286 189 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 189 I C 1.057 177.307 176.117 0.222 0.000 1.115 189 I CA 1.466 62.929 61.300 0.271 0.000 1.392 189 I CB 0.056 38.120 38.000 0.106 0.000 1.065 189 I HN 0.529 nan 8.210 nan 0.000 0.418 190 Q N -0.161 119.707 119.800 0.114 0.000 2.391 190 Q HA 0.476 4.816 4.340 -0.000 0.000 0.279 190 Q C -0.350 175.661 176.000 0.019 0.000 1.028 190 Q CA 0.062 55.903 55.803 0.063 0.000 0.836 190 Q CB 2.236 31.000 28.738 0.042 0.000 1.414 190 Q HN 0.276 nan 8.270 nan 0.000 0.397 191 G N 2.293 111.094 108.800 0.001 0.000 2.484 191 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.225 191 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.225 191 G C -0.683 174.194 174.900 -0.039 0.000 1.250 191 G CA -0.096 44.991 45.100 -0.021 0.000 0.926 191 G HN 0.900 nan 8.290 nan 0.000 0.581 192 E N 1.442 121.612 120.200 -0.051 0.000 2.498 192 E HA 0.380 4.730 4.350 -0.000 0.000 0.252 192 E C 1.219 177.771 176.600 -0.081 0.000 1.025 192 E CA 0.897 57.259 56.400 -0.063 0.000 0.938 192 E CB -0.533 29.127 29.700 -0.067 0.000 0.947 192 E HN 2.530 nan 8.360 nan 0.000 0.478 193 G N 3.725 112.477 108.800 -0.079 0.000 2.160 193 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.244 193 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.244 193 G C 0.056 174.890 174.900 -0.109 0.000 1.022 193 G CA 0.368 45.411 45.100 -0.095 0.000 0.741 193 G HN 0.730 nan 8.290 nan 0.000 0.508 194 E N 0.733 120.876 120.200 -0.094 0.000 2.452 194 E HA 0.282 4.632 4.350 -0.000 0.000 0.261 194 E C 0.709 177.179 176.600 -0.217 0.000 0.987 194 E CA 0.424 56.761 56.400 -0.105 0.000 0.926 194 E CB 0.283 29.948 29.700 -0.058 0.000 0.934 194 E HN 0.247 nan 8.360 nan 0.000 0.452 195 T N 2.965 117.311 114.554 -0.346 0.000 2.918 195 T HA 0.107 4.456 4.350 -0.000 0.000 0.302 195 T C -0.150 174.001 174.700 -0.915 0.000 1.045 195 T CA -0.724 61.033 62.100 -0.572 0.000 1.114 195 T CB 0.991 69.483 68.868 -0.627 0.000 0.965 195 T HN 0.261 nan 8.240 nan 0.000 0.540 196 V N 3.965 123.491 119.914 -0.646 0.000 2.585 196 V HA 0.228 4.347 4.120 -0.000 0.000 0.296 196 V C -0.347 175.192 176.094 -0.926 0.000 1.035 196 V CA 0.198 62.106 62.300 -0.654 0.000 1.084 196 V CB -0.537 31.003 31.823 -0.470 0.000 0.953 196 V HN 0.617 nan 8.190 nan 0.000 0.483 197 F N 4.289 124.011 119.950 -0.380 0.000 2.532 197 F HA 0.719 5.245 4.527 -0.000 0.000 0.321 197 F C -0.157 175.421 175.800 -0.370 0.000 1.089 197 F CA -0.932 56.877 58.000 -0.318 0.000 0.926 197 F CB 1.381 40.296 39.000 -0.142 0.000 1.168 197 F HN 0.247 nan 8.300 nan 0.000 0.459 198 F N 0.358 120.502 119.950 0.323 0.000 2.518 198 F HA 0.526 5.052 4.527 -0.001 0.000 0.338 198 F C -0.225 175.670 175.800 0.159 0.000 1.065 198 F CA -0.864 57.285 58.000 0.248 0.000 1.012 198 F CB 1.050 40.255 39.000 0.342 0.000 1.297 198 F HN 0.280 nan 8.300 nan 0.000 0.489 199 D N 0.042 120.647 120.400 0.342 0.000 2.896 199 D HA 0.544 5.184 4.640 -0.000 0.000 0.241 199 D C -1.316 175.065 176.300 0.136 0.000 1.188 199 D CA -0.216 53.826 54.000 0.069 0.000 0.879 199 D CB 1.353 42.186 40.800 0.055 0.000 1.553 199 D HN 0.272 nan 8.370 nan 0.000 0.515 200 F N 0.000 119.958 119.950 0.013 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 200 F CB 0.000 38.944 39.000 -0.093 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574