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 1fnt_1_C DATA FIRST_RESID 5 DATA SEQUENCE RYDSRTTIFS PEGRLYQVEY ALESISHAGT AIGIMASDGI VLAAERKVTS DATA SEQUENCE TLLEQDTSTE KLYKLNDKIA VAVAGLTADA EILINTARIH AQNYLKTYNE DATA SEQUENCE DIPVEILVRR LSDIKQGYTQ HGGLRPFGVS FIYAGYDDRY GYQLYTSNPS DATA SEQUENCE GNYTGWKAIS VGANTSAAQT LLQMDYKDDM KVDDAIELAL KTLSKTTDSS DATA SEQUENCE ALTYDRLEFA TIRKGANDGE VYQKIFKPQE IKDILVKTGI T 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.362 176.300 0.103 0.000 0.893 5 R CA 0.000 56.146 56.100 0.076 0.000 0.921 5 R CB 0.000 30.352 30.300 0.087 0.000 0.687 6 Y N -0.194 120.137 120.300 0.051 0.000 2.557 6 Y HA 0.604 5.153 4.550 -0.001 0.000 0.436 6 Y C 1.854 177.775 175.900 0.034 0.000 1.403 6 Y CA 1.403 59.503 58.100 -0.001 0.000 1.960 6 Y CB -0.866 37.570 38.460 -0.041 0.000 1.785 6 Y HN 1.362 nan 8.280 nan 0.000 0.640 7 D N 0.089 120.470 120.400 -0.032 0.000 2.605 7 D HA -0.147 4.492 4.640 -0.001 0.000 0.219 7 D C 1.618 177.938 176.300 0.033 0.000 1.132 7 D CA 3.550 57.564 54.000 0.023 0.000 0.968 7 D CB -1.663 39.202 40.800 0.108 0.000 1.330 7 D HN 1.910 nan 8.370 nan 0.000 0.512 8 S N -0.947 114.777 115.700 0.040 0.000 2.519 8 S HA -0.033 4.437 4.470 -0.001 0.000 0.282 8 S C 0.659 175.256 174.600 -0.006 0.000 1.322 8 S CA 0.805 59.019 58.200 0.022 0.000 1.024 8 S CB -0.113 63.100 63.200 0.021 0.000 0.777 8 S HN 1.012 nan 8.310 nan 0.000 0.483 9 R N -0.621 119.869 120.500 -0.016 0.000 1.394 9 R HA -0.167 4.173 4.340 -0.001 0.000 0.369 9 R C 1.471 177.727 176.300 -0.072 0.000 1.363 9 R CA 0.956 57.032 56.100 -0.040 0.000 1.412 9 R CB -0.998 29.281 30.300 -0.035 0.000 3.792 9 R HN 1.153 nan 8.270 nan 0.000 0.427 10 T N -2.599 111.900 114.554 -0.091 0.000 3.009 10 T HA -0.084 4.266 4.350 -0.001 0.000 0.258 10 T C 1.652 176.244 174.700 -0.179 0.000 1.063 10 T CA 1.179 63.201 62.100 -0.131 0.000 1.139 10 T CB -0.046 68.757 68.868 -0.108 0.000 0.890 10 T HN 0.784 nan 8.240 nan 0.000 0.471 11 T N -0.366 114.100 114.554 -0.147 0.000 3.163 11 T HA 0.199 4.549 4.350 -0.001 0.000 0.260 11 T C 0.592 175.197 174.700 -0.159 0.000 1.156 11 T CA -0.260 61.740 62.100 -0.166 0.000 1.072 11 T CB -0.702 68.098 68.868 -0.113 0.000 0.937 11 T HN 0.350 nan 8.240 nan 0.000 0.528 12 I N 0.953 121.442 120.570 -0.134 0.000 2.532 12 I HA 0.544 4.713 4.170 -0.001 0.000 0.292 12 I C -1.038 175.026 176.117 -0.088 0.000 1.014 12 I CA -1.915 59.349 61.300 -0.060 0.000 1.340 12 I CB 0.806 38.805 38.000 -0.003 0.000 1.422 12 I HN 0.062 nan 8.210 nan 0.000 0.528 13 F N 5.402 125.336 119.950 -0.027 0.000 2.507 13 F HA 0.414 4.940 4.527 -0.001 0.000 0.328 13 F C 0.273 176.068 175.800 -0.008 0.000 1.136 13 F CA -0.808 57.168 58.000 -0.039 0.000 0.930 13 F CB 1.484 40.459 39.000 -0.042 0.000 1.166 13 F HN 0.512 nan 8.300 nan 0.000 0.436 14 S N 4.654 120.529 115.700 0.291 0.000 2.585 14 S HA 0.277 4.747 4.470 -0.001 0.000 0.273 14 S C -1.913 172.757 174.600 0.117 0.000 1.339 14 S CA -0.925 57.405 58.200 0.216 0.000 1.028 14 S CB 1.162 64.546 63.200 0.306 0.000 0.906 14 S HN 0.443 nan 8.310 nan 0.000 0.528 15 P HA -0.112 nan 4.420 nan 0.000 0.223 15 P C 0.361 177.651 177.300 -0.016 0.000 1.140 15 P CA 1.309 64.422 63.100 0.022 0.000 0.783 15 P CB -0.017 31.705 31.700 0.037 0.000 0.759 16 E N -1.958 118.244 120.200 0.003 0.000 2.624 16 E HA 0.281 4.631 4.350 -0.001 0.000 0.210 16 E C 0.465 177.023 176.600 -0.069 0.000 0.997 16 E CA -0.061 56.322 56.400 -0.029 0.000 0.999 16 E CB 0.090 29.799 29.700 0.015 0.000 1.040 16 E HN 0.055 nan 8.360 nan 0.000 0.469 17 G N 2.936 111.663 108.800 -0.122 0.000 2.353 17 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.294 17 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.294 17 G C -0.275 174.670 174.900 0.075 0.000 1.077 17 G CA 0.030 45.041 45.100 -0.147 0.000 1.098 17 G HN 0.013 nan 8.290 nan 0.000 0.511 18 R N -0.703 119.838 120.500 0.068 0.000 2.744 18 R HA 0.616 4.955 4.340 -0.001 0.000 0.279 18 R C -0.187 175.934 176.300 -0.299 0.000 0.977 18 R CA -1.126 54.847 56.100 -0.211 0.000 0.906 18 R CB 1.375 31.344 30.300 -0.551 0.000 1.197 18 R HN 0.178 nan 8.270 nan 0.000 0.463 19 L N 2.860 123.860 121.223 -0.372 0.000 3.100 19 L HA 0.258 4.598 4.340 -0.001 0.000 0.259 19 L C 0.506 177.155 176.870 -0.367 0.000 1.316 19 L CA -0.172 54.459 54.840 -0.349 0.000 0.992 19 L CB -0.376 41.503 42.059 -0.300 0.000 1.390 19 L HN 0.544 nan 8.230 nan 0.000 0.550 20 Y N -0.787 119.391 120.300 -0.203 0.000 2.563 20 Y HA -0.502 4.048 4.550 -0.001 0.000 0.232 20 Y C 2.642 178.092 175.900 -0.750 0.000 1.408 20 Y CA 2.104 59.939 58.100 -0.442 0.000 0.945 20 Y CB -0.762 37.440 38.460 -0.430 0.000 0.730 20 Y HN 0.375 nan 8.280 nan 0.000 0.549 21 Q N 0.012 119.567 119.800 -0.408 0.000 2.118 21 Q HA -0.207 4.133 4.340 -0.001 0.000 0.211 21 Q C 2.468 178.331 176.000 -0.228 0.000 0.998 21 Q CA 2.016 57.617 55.803 -0.336 0.000 0.872 21 Q CB -0.951 27.681 28.738 -0.178 0.000 0.925 21 Q HN 0.490 nan 8.270 nan 0.000 0.414 22 V N 1.167 120.971 119.914 -0.182 0.000 2.244 22 V HA -0.229 3.890 4.120 -0.001 0.000 0.244 22 V C 2.121 178.189 176.094 -0.044 0.000 1.042 22 V CA 2.002 64.247 62.300 -0.092 0.000 1.006 22 V CB -0.616 31.150 31.823 -0.096 0.000 0.641 22 V HN 0.448 nan 8.190 nan 0.000 0.446 23 E N -0.588 119.572 120.200 -0.067 0.000 2.284 23 E HA -0.267 4.083 4.350 -0.001 0.000 0.200 23 E C 2.096 178.827 176.600 0.220 0.000 1.008 23 E CA 1.619 58.049 56.400 0.051 0.000 0.829 23 E CB -0.272 29.459 29.700 0.052 0.000 0.744 23 E HN 0.657 nan 8.360 nan 0.000 0.491 24 Y N 0.519 120.852 120.300 0.054 0.000 2.153 24 Y HA -0.008 4.541 4.550 -0.001 0.000 0.289 24 Y C 2.626 178.526 175.900 -0.000 0.000 1.119 24 Y CA 0.306 58.428 58.100 0.037 0.000 1.116 24 Y CB -1.291 37.197 38.460 0.046 0.000 1.004 24 Y HN 0.000 nan 8.280 nan 0.000 0.501 25 A N 0.440 123.370 122.820 0.182 0.000 1.873 25 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 25 A C 2.361 179.968 177.584 0.038 0.000 1.193 25 A CA 1.675 53.761 52.037 0.081 0.000 0.629 25 A CB -1.335 17.698 19.000 0.055 0.000 0.826 25 A HN 0.486 nan 8.150 nan 0.000 0.447 26 L N -0.537 120.713 121.223 0.044 0.000 2.349 26 L HA -0.216 4.123 4.340 -0.001 0.000 0.220 26 L C 2.334 179.211 176.870 0.012 0.000 1.130 26 L CA 2.083 56.939 54.840 0.028 0.000 0.791 26 L CB -0.159 41.920 42.059 0.033 0.000 0.918 26 L HN 0.771 nan 8.230 nan 0.000 0.444 27 E N -1.849 118.359 120.200 0.013 0.000 2.372 27 E HA -0.127 4.223 4.350 -0.001 0.000 0.201 27 E C 1.974 178.482 176.600 -0.154 0.000 0.938 27 E CA 0.825 57.203 56.400 -0.035 0.000 0.944 27 E CB -0.327 29.381 29.700 0.013 0.000 0.937 27 E HN 0.195 nan 8.360 nan 0.000 0.495 28 S N 0.734 116.350 115.700 -0.139 0.000 2.444 28 S HA -0.185 4.285 4.470 -0.001 0.000 0.244 28 S C 1.770 176.167 174.600 -0.339 0.000 1.025 28 S CA 1.364 59.409 58.200 -0.259 0.000 0.995 28 S CB -0.621 62.540 63.200 -0.065 0.000 0.781 28 S HN 0.356 nan 8.310 nan 0.000 0.496 29 I N 2.834 123.286 120.570 -0.197 0.000 2.194 29 I HA -0.134 4.036 4.170 -0.001 0.000 0.246 29 I C 2.460 178.488 176.117 -0.147 0.000 1.093 29 I CA 1.688 62.904 61.300 -0.140 0.000 1.355 29 I CB -2.162 35.782 38.000 -0.093 0.000 1.046 29 I HN 0.596 nan 8.210 nan 0.000 0.413 30 S N 0.037 115.609 115.700 -0.213 0.000 2.776 30 S HA -0.136 4.333 4.470 -0.001 0.000 0.242 30 S C 1.179 175.791 174.600 0.020 0.000 0.977 30 S CA 0.684 58.811 58.200 -0.122 0.000 0.985 30 S CB -0.844 62.284 63.200 -0.120 0.000 0.782 30 S HN 0.491 nan 8.310 nan 0.000 0.542 31 H N -0.007 119.052 119.070 -0.017 0.000 3.058 31 H HA 0.566 5.122 4.556 -0.001 0.000 0.258 31 H C 1.012 176.328 175.328 -0.020 0.000 1.015 31 H CA -0.221 55.817 56.048 -0.017 0.000 1.210 31 H CB -0.189 29.564 29.762 -0.015 0.000 1.481 31 H HN 0.550 nan 8.280 nan 0.000 0.492 32 A N 0.808 123.673 122.820 0.074 0.000 2.271 32 A HA 0.568 4.888 4.320 -0.001 0.000 0.288 32 A C 0.960 178.550 177.584 0.010 0.000 1.094 32 A CA 0.012 52.066 52.037 0.028 0.000 0.828 32 A CB 0.030 19.026 19.000 -0.007 0.000 1.091 32 A HN 0.301 nan 8.150 nan 0.000 0.493 33 G N 0.269 109.071 108.800 0.003 0.000 2.391 33 G HA2 0.383 4.342 3.960 -0.001 0.000 0.234 33 G HA3 0.383 4.342 3.960 -0.001 0.000 0.234 33 G C 0.193 175.081 174.900 -0.019 0.000 1.284 33 G CA 0.155 45.253 45.100 -0.005 0.000 0.873 33 G HN 0.732 nan 8.290 nan 0.000 0.549 34 T N 1.630 116.170 114.554 -0.022 0.000 2.761 34 T HA 0.424 4.774 4.350 -0.001 0.000 0.287 34 T C 0.650 175.317 174.700 -0.056 0.000 0.931 34 T CA 0.585 62.661 62.100 -0.039 0.000 1.164 34 T CB 0.512 69.359 68.868 -0.034 0.000 0.876 34 T HN 0.829 nan 8.240 nan 0.000 0.534 35 A N 4.697 127.474 122.820 -0.071 0.000 2.337 35 A HA 0.850 5.170 4.320 -0.001 0.000 0.329 35 A C -0.342 177.170 177.584 -0.120 0.000 1.146 35 A CA -0.800 51.181 52.037 -0.094 0.000 0.800 35 A CB 0.822 19.777 19.000 -0.075 0.000 1.220 35 A HN 0.834 nan 8.150 nan 0.000 0.472 36 I N 0.946 121.420 120.570 -0.159 0.000 2.769 36 I HA 0.637 4.806 4.170 -0.001 0.000 0.298 36 I C 0.297 176.292 176.117 -0.203 0.000 1.128 36 I CA -0.668 60.526 61.300 -0.177 0.000 1.031 36 I CB 2.794 40.692 38.000 -0.170 0.000 1.235 36 I HN 0.772 nan 8.210 nan 0.000 0.423 37 G N 5.491 114.183 108.800 -0.180 0.000 2.638 37 G HA2 0.840 4.799 3.960 -0.001 0.000 0.302 37 G HA3 0.840 4.799 3.960 -0.001 0.000 0.302 37 G C -1.330 173.473 174.900 -0.161 0.000 1.365 37 G CA -0.392 44.613 45.100 -0.159 0.000 0.987 37 G HN 0.446 nan 8.290 nan 0.000 0.495 38 I N 0.981 121.464 120.570 -0.146 0.000 2.769 38 I HA 0.478 4.647 4.170 -0.001 0.000 0.298 38 I C -0.356 175.696 176.117 -0.109 0.000 1.128 38 I CA -0.893 60.312 61.300 -0.159 0.000 1.031 38 I CB 2.711 40.625 38.000 -0.142 0.000 1.235 38 I HN 0.485 nan 8.210 nan 0.000 0.423 39 M N 4.388 123.920 119.600 -0.113 0.000 2.423 39 M HA 0.842 5.322 4.480 -0.001 0.000 0.335 39 M C -1.039 175.291 176.300 0.049 0.000 1.177 39 M CA -0.039 55.237 55.300 -0.039 0.000 1.038 39 M CB 1.708 34.305 32.600 -0.005 0.000 1.641 39 M HN 0.777 nan 8.290 nan 0.000 0.455 40 A N 1.590 124.395 122.820 -0.025 0.000 2.556 40 A HA 0.571 4.891 4.320 -0.001 0.000 0.294 40 A C 0.016 177.538 177.584 -0.104 0.000 1.091 40 A CA -0.386 51.648 52.037 -0.006 0.000 0.704 40 A CB 1.179 20.161 19.000 -0.031 0.000 1.300 40 A HN 0.926 nan 8.150 nan 0.000 0.406 41 S N -0.054 115.622 115.700 -0.040 0.000 2.851 41 S HA 0.091 4.561 4.470 -0.001 0.000 0.227 41 S C 0.211 174.792 174.600 -0.033 0.000 0.958 41 S CA 0.912 59.102 58.200 -0.016 0.000 0.990 41 S CB -0.521 62.696 63.200 0.028 0.000 0.790 41 S HN 0.797 nan 8.310 nan 0.000 0.509 42 D N -2.252 118.041 120.400 -0.179 0.000 2.411 42 D HA 0.198 4.838 4.640 -0.001 0.000 0.374 42 D C 0.508 176.635 176.300 -0.289 0.000 1.187 42 D CA 0.079 54.007 54.000 -0.121 0.000 0.928 42 D CB 0.281 41.077 40.800 -0.006 0.000 1.402 42 D HN 0.493 nan 8.370 nan 0.000 0.478 43 G N 0.540 109.023 108.800 -0.528 0.000 2.411 43 G HA2 0.458 4.418 3.960 -0.001 0.000 0.295 43 G HA3 0.458 4.418 3.960 -0.001 0.000 0.295 43 G C -1.875 172.850 174.900 -0.292 0.000 1.542 43 G CA -0.861 44.004 45.100 -0.393 0.000 0.814 43 G HN 0.072 nan 8.290 nan 0.000 0.557 44 I N 0.295 120.780 120.570 -0.142 0.000 2.493 44 I HA 0.585 4.755 4.170 -0.001 0.000 0.298 44 I C -0.237 175.844 176.117 -0.060 0.000 0.998 44 I CA -1.287 59.969 61.300 -0.073 0.000 1.137 44 I CB 2.226 40.232 38.000 0.011 0.000 1.310 44 I HN 0.236 nan 8.210 nan 0.000 0.445 45 V N 6.378 126.241 119.914 -0.085 0.000 2.495 45 V HA 0.489 4.609 4.120 -0.001 0.000 0.298 45 V C -0.291 175.670 176.094 -0.223 0.000 1.031 45 V CA -0.621 61.597 62.300 -0.136 0.000 0.871 45 V CB 1.907 33.677 31.823 -0.089 0.000 0.988 45 V HN 0.462 nan 8.190 nan 0.000 0.432 46 L N 4.134 125.155 121.223 -0.336 0.000 2.343 46 L HA 0.848 5.188 4.340 -0.001 0.000 0.278 46 L C 0.063 176.500 176.870 -0.721 0.000 0.996 46 L CA -0.449 54.163 54.840 -0.380 0.000 0.831 46 L CB 1.766 43.677 42.059 -0.247 0.000 1.232 46 L HN 0.813 nan 8.230 nan 0.000 0.413 47 A N 3.284 125.674 122.820 -0.717 0.000 2.355 47 A HA 0.982 5.302 4.320 -0.001 0.000 0.324 47 A C -0.744 176.597 177.584 -0.405 0.000 1.117 47 A CA -0.401 51.063 52.037 -0.955 0.000 0.785 47 A CB 1.891 20.391 19.000 -0.833 0.000 1.254 47 A HN 0.776 nan 8.150 nan 0.000 0.453 48 A N 1.051 123.723 122.820 -0.246 0.000 2.547 48 A HA 0.653 4.972 4.320 -0.001 0.000 0.297 48 A C -0.912 176.660 177.584 -0.020 0.000 1.056 48 A CA -0.376 51.599 52.037 -0.103 0.000 0.688 48 A CB 1.074 20.023 19.000 -0.085 0.000 1.282 48 A HN 0.904 nan 8.150 nan 0.000 0.400 49 E N 2.208 122.400 120.200 -0.013 0.000 2.134 49 E HA 0.427 4.777 4.350 -0.001 0.000 0.278 49 E C -0.079 176.521 176.600 0.001 0.000 0.959 49 E CA -0.612 55.792 56.400 0.007 0.000 0.783 49 E CB 0.700 30.404 29.700 0.006 0.000 1.095 49 E HN 0.632 nan 8.360 nan 0.000 0.399 50 R N 3.111 123.613 120.500 0.002 0.000 2.827 50 R HA 0.157 4.496 4.340 -0.001 0.000 0.269 50 R C 0.429 176.726 176.300 -0.005 0.000 1.048 50 R CA 0.321 56.420 56.100 -0.002 0.000 1.173 50 R CB 0.678 30.971 30.300 -0.011 0.000 1.070 50 R HN 0.512 nan 8.270 nan 0.000 0.498 51 K N -0.479 119.920 120.400 -0.002 0.000 1.728 51 K HA 0.188 4.508 4.320 -0.001 0.000 0.279 51 K C 0.282 176.880 176.600 -0.005 0.000 0.920 51 K CA -0.384 55.902 56.287 -0.002 0.000 0.809 51 K CB 0.910 33.412 32.500 0.005 0.000 2.860 51 K HN 0.283 nan 8.250 nan 0.000 1.027 52 V N 0.289 120.202 119.914 -0.002 0.000 1.788 52 V HA -0.325 3.794 4.120 -0.001 0.000 0.063 52 V C 0.506 176.595 176.094 -0.008 0.000 0.454 52 V CA 1.618 63.917 62.300 -0.003 0.000 1.440 52 V CB -3.424 28.402 31.823 0.005 0.000 1.707 52 V HN 0.857 nan 8.190 nan 0.000 0.819 53 T N -1.826 112.720 114.554 -0.014 0.000 2.854 53 T HA 0.380 4.730 4.350 -0.001 0.000 0.336 53 T C 0.376 175.066 174.700 -0.016 0.000 1.095 53 T CA 0.735 62.824 62.100 -0.019 0.000 1.118 53 T CB 1.856 70.708 68.868 -0.026 0.000 1.025 53 T HN 1.312 nan 8.240 nan 0.000 0.549 54 S N -0.285 115.404 115.700 -0.019 0.000 3.636 54 S HA 0.499 4.969 4.470 -0.001 0.000 0.304 54 S C 0.412 175.002 174.600 -0.018 0.000 1.165 54 S CA 0.070 58.261 58.200 -0.015 0.000 1.244 54 S CB 0.398 63.591 63.200 -0.010 0.000 1.621 54 S HN 1.039 nan 8.310 nan 0.000 0.537 55 T N 0.833 115.379 114.554 -0.014 0.000 3.009 55 T HA 0.366 4.715 4.350 -0.001 0.000 0.267 55 T C 0.220 174.914 174.700 -0.010 0.000 0.942 55 T CA -0.013 62.079 62.100 -0.014 0.000 0.883 55 T CB 0.212 69.075 68.868 -0.009 0.000 1.192 55 T HN 0.235 nan 8.240 nan 0.000 0.524 56 L N 1.647 122.866 121.223 -0.007 0.000 2.912 56 L HA 0.547 4.887 4.340 -0.001 0.000 0.240 56 L C -0.896 175.972 176.870 -0.003 0.000 1.262 56 L CA -0.016 54.823 54.840 -0.003 0.000 1.058 56 L CB -0.478 41.581 42.059 -0.001 0.000 1.383 56 L HN 0.212 nan 8.230 nan 0.000 0.512 57 L N -0.638 120.580 121.223 -0.007 0.000 2.376 57 L HA 0.376 4.715 4.340 -0.001 0.000 0.275 57 L C 0.543 177.408 176.870 -0.008 0.000 0.987 57 L CA -0.076 54.760 54.840 -0.006 0.000 0.828 57 L CB 1.778 43.832 42.059 -0.008 0.000 1.249 57 L HN 0.090 nan 8.230 nan 0.000 0.409 58 E N 2.664 122.863 120.200 -0.001 0.000 2.421 58 E HA 0.138 4.487 4.350 -0.001 0.000 0.253 58 E C -0.193 176.405 176.600 -0.002 0.000 1.277 58 E CA 0.187 56.588 56.400 0.002 0.000 0.968 58 E CB 0.709 30.414 29.700 0.008 0.000 1.040 58 E HN 0.699 nan 8.360 nan 0.000 0.512 59 Q N 0.074 119.874 119.800 0.001 0.000 1.469 59 Q HA -0.017 4.323 4.340 -0.001 0.000 0.142 59 Q C -0.011 175.990 176.000 0.001 0.000 0.735 59 Q CA -0.002 55.799 55.803 -0.004 0.000 0.682 59 Q CB -0.437 28.294 28.738 -0.012 0.000 1.162 59 Q HN 0.525 nan 8.270 nan 0.000 0.341 60 D N 1.950 122.358 120.400 0.012 0.000 2.110 60 D HA -0.018 4.622 4.640 -0.001 0.000 0.202 60 D C 0.505 176.812 176.300 0.012 0.000 0.975 60 D CA 1.637 55.650 54.000 0.021 0.000 0.839 60 D CB 0.024 40.843 40.800 0.032 0.000 0.996 60 D HN 0.180 nan 8.370 nan 0.000 0.464 61 T N 0.891 115.451 114.554 0.009 0.000 3.418 61 T HA 0.261 4.610 4.350 -0.001 0.000 0.239 61 T C 0.383 175.082 174.700 -0.002 0.000 0.905 61 T CA -0.206 61.898 62.100 0.006 0.000 0.929 61 T CB -0.369 68.505 68.868 0.011 0.000 1.121 61 T HN 0.254 nan 8.240 nan 0.000 0.608 62 S N -0.144 115.547 115.700 -0.015 0.000 2.660 62 S HA 0.694 5.164 4.470 -0.001 0.000 0.264 62 S C -0.858 173.699 174.600 -0.071 0.000 1.131 62 S CA -0.493 57.685 58.200 -0.037 0.000 0.846 62 S CB 1.605 64.798 63.200 -0.013 0.000 1.151 62 S HN 0.519 nan 8.310 nan 0.000 0.486 63 T N -2.335 112.146 114.554 -0.121 0.000 2.700 63 T HA 0.737 5.086 4.350 -0.001 0.000 0.307 63 T C -2.268 172.329 174.700 -0.171 0.000 1.580 63 T CA -0.248 61.750 62.100 -0.171 0.000 0.992 63 T CB 1.427 70.120 68.868 -0.293 0.000 1.577 63 T HN 1.542 nan 8.240 nan 0.000 0.496 64 E N 0.693 120.835 120.200 -0.096 0.000 2.705 64 E HA 0.366 4.716 4.350 -0.001 0.000 0.373 64 E C -0.752 175.965 176.600 0.196 0.000 1.071 64 E CA -0.976 55.522 56.400 0.164 0.000 0.790 64 E CB 0.347 30.142 29.700 0.160 0.000 1.478 64 E HN 0.521 nan 8.360 nan 0.000 0.391 65 K N 0.267 120.824 120.400 0.262 0.000 1.927 65 K HA 0.100 4.420 4.320 -0.001 0.000 0.127 65 K C -0.585 176.134 176.600 0.200 0.000 2.420 65 K CA -0.032 56.369 56.287 0.189 0.000 1.187 65 K CB 0.240 32.774 32.500 0.057 0.000 2.694 65 K HN 0.281 nan 8.250 nan 0.000 0.406 66 L N 2.699 123.939 121.223 0.029 0.000 2.295 66 L HA 0.458 4.798 4.340 -0.001 0.000 0.281 66 L C -0.951 175.863 176.870 -0.092 0.000 1.018 66 L CA -0.271 54.572 54.840 0.004 0.000 0.841 66 L CB 0.047 42.063 42.059 -0.071 0.000 1.218 66 L HN 0.154 nan 8.230 nan 0.000 0.424 67 Y N 2.166 122.452 120.300 -0.023 0.000 2.364 67 Y HA 0.346 4.896 4.550 -0.000 0.000 0.340 67 Y C 0.542 176.419 175.900 -0.038 0.000 0.975 67 Y CA -0.794 57.292 58.100 -0.022 0.000 1.089 67 Y CB 2.318 40.767 38.460 -0.018 0.000 1.192 67 Y HN 0.404 nan 8.280 nan 0.000 0.454 68 K N 3.769 124.226 120.400 0.096 0.000 2.312 68 K HA 0.249 4.568 4.320 -0.001 0.000 0.287 68 K C -0.273 176.367 176.600 0.066 0.000 1.062 68 K CA -0.008 56.313 56.287 0.056 0.000 0.934 68 K CB 0.513 33.036 32.500 0.039 0.000 1.027 68 K HN 0.911 nan 8.250 nan 0.000 0.478 69 L N 3.331 124.579 121.223 0.041 0.000 2.470 69 L HA 0.203 4.543 4.340 -0.001 0.000 0.219 69 L C 0.453 177.340 176.870 0.027 0.000 1.071 69 L CA 0.153 55.007 54.840 0.023 0.000 0.850 69 L CB 0.247 42.301 42.059 -0.008 0.000 1.040 69 L HN 0.793 nan 8.230 nan 0.000 0.475 70 N N -1.830 116.891 118.700 0.036 0.000 2.710 70 N HA 0.015 4.754 4.740 -0.001 0.000 0.257 70 N C -0.761 174.780 175.510 0.051 0.000 1.327 70 N CA -0.465 52.607 53.050 0.038 0.000 0.861 70 N CB 1.575 40.080 38.487 0.029 0.000 1.532 70 N HN -0.214 nan 8.380 nan 0.000 0.499 71 D N 0.853 121.288 120.400 0.057 0.000 2.354 71 D HA -0.066 4.574 4.640 -0.001 0.000 0.216 71 D C 0.535 176.882 176.300 0.078 0.000 0.970 71 D CA 1.395 55.440 54.000 0.076 0.000 0.905 71 D CB 0.263 41.109 40.800 0.076 0.000 0.903 71 D HN 0.410 nan 8.370 nan 0.000 0.508 72 K N -0.794 119.646 120.400 0.067 0.000 2.402 72 K HA 0.298 4.618 4.320 -0.001 0.000 0.204 72 K C 0.162 176.818 176.600 0.092 0.000 1.056 72 K CA 0.063 56.397 56.287 0.077 0.000 1.069 72 K CB 1.805 34.352 32.500 0.080 0.000 0.888 72 K HN 0.076 nan 8.250 nan 0.000 0.546 73 I N 0.796 121.410 120.570 0.074 0.000 2.686 73 I HA 0.472 4.642 4.170 -0.001 0.000 0.295 73 I C -1.171 174.983 176.117 0.061 0.000 1.114 73 I CA -1.079 60.270 61.300 0.082 0.000 1.038 73 I CB 2.260 40.301 38.000 0.069 0.000 1.238 73 I HN -0.114 nan 8.210 nan 0.000 0.420 74 A N 4.616 127.474 122.820 0.063 0.000 2.556 74 A HA 0.927 5.247 4.320 -0.001 0.000 0.294 74 A C -1.212 176.368 177.584 -0.007 0.000 1.091 74 A CA -0.633 51.419 52.037 0.025 0.000 0.704 74 A CB 2.132 21.139 19.000 0.011 0.000 1.300 74 A HN 0.663 nan 8.150 nan 0.000 0.406 75 V N -2.106 117.775 119.914 -0.055 0.000 2.925 75 V HA 0.948 5.068 4.120 -0.001 0.000 0.311 75 V C -0.144 175.935 176.094 -0.024 0.000 1.104 75 V CA -0.407 61.804 62.300 -0.149 0.000 0.954 75 V CB 1.356 32.906 31.823 -0.455 0.000 1.022 75 V HN 2.054 nan 8.190 nan 0.000 0.427 76 A N 3.498 126.312 122.820 -0.010 0.000 2.273 76 A HA 0.827 5.147 4.320 -0.001 0.000 0.315 76 A C -0.243 177.435 177.584 0.158 0.000 1.256 76 A CA -0.614 51.455 52.037 0.054 0.000 0.851 76 A CB 1.005 19.989 19.000 -0.027 0.000 1.172 76 A HN 1.243 nan 8.150 nan 0.000 0.508 77 V N 0.942 120.967 119.914 0.184 0.000 3.083 77 V HA 0.672 4.792 4.120 -0.001 0.000 0.306 77 V C 0.760 176.816 176.094 -0.063 0.000 1.077 77 V CA 0.530 62.865 62.300 0.058 0.000 1.073 77 V CB 1.441 33.316 31.823 0.086 0.000 1.081 77 V HN 1.521 nan 8.190 nan 0.000 0.474 78 A N 1.707 124.419 122.820 -0.180 0.000 2.503 78 A HA 0.680 5.000 4.320 -0.001 0.000 0.275 78 A C -0.084 177.405 177.584 -0.158 0.000 1.339 78 A CA 0.260 52.222 52.037 -0.126 0.000 0.984 78 A CB 0.150 19.088 19.000 -0.103 0.000 1.382 78 A HN 1.474 nan 8.150 nan 0.000 0.609 79 G N 0.441 109.164 108.800 -0.128 0.000 2.818 79 G HA2 0.476 4.436 3.960 -0.001 0.000 0.109 79 G HA3 0.476 4.436 3.960 -0.001 0.000 0.109 79 G C -1.481 173.388 174.900 -0.053 0.000 1.206 79 G CA -0.540 44.496 45.100 -0.106 0.000 1.243 79 G HN 0.519 nan 8.290 nan 0.000 0.609 80 L N 2.372 123.568 121.223 -0.045 0.000 2.290 80 L HA 0.354 4.694 4.340 -0.001 0.000 0.284 80 L C 1.885 178.747 176.870 -0.014 0.000 1.078 80 L CA 0.177 55.014 54.840 -0.006 0.000 0.815 80 L CB 0.592 42.665 42.059 0.023 0.000 1.162 80 L HN 0.653 nan 8.230 nan 0.000 0.435 81 T N 2.828 117.384 114.554 0.004 0.000 2.674 81 T HA -0.177 4.172 4.350 -0.001 0.000 0.265 81 T C 1.881 176.586 174.700 0.008 0.000 1.039 81 T CA 1.808 63.914 62.100 0.009 0.000 1.150 81 T CB 0.192 69.080 68.868 0.033 0.000 0.864 81 T HN 0.760 nan 8.240 nan 0.000 0.427 82 A N 1.967 124.802 122.820 0.025 0.000 1.892 82 A HA -0.209 4.111 4.320 -0.001 0.000 0.218 82 A C 2.080 179.690 177.584 0.043 0.000 1.188 82 A CA 2.051 54.109 52.037 0.036 0.000 0.631 82 A CB -0.818 18.210 19.000 0.046 0.000 0.822 82 A HN 0.390 nan 8.150 nan 0.000 0.447 83 D N -0.155 120.282 120.400 0.061 0.000 2.119 83 D HA -0.070 4.569 4.640 -0.001 0.000 0.199 83 D C 2.352 178.649 176.300 -0.006 0.000 0.987 83 D CA 1.797 55.863 54.000 0.110 0.000 0.858 83 D CB -0.974 39.927 40.800 0.168 0.000 1.008 83 D HN 0.380 nan 8.370 nan 0.000 0.450 84 A N 1.013 123.798 122.820 -0.059 0.000 1.899 84 A HA -0.400 3.920 4.320 -0.001 0.000 0.230 84 A C 2.066 179.589 177.584 -0.101 0.000 1.593 84 A CA 3.018 55.011 52.037 -0.073 0.000 0.728 84 A CB -1.355 17.572 19.000 -0.121 0.000 0.848 84 A HN 0.408 nan 8.150 nan 0.000 0.490 85 E N -1.081 119.047 120.200 -0.121 0.000 2.147 85 E HA -0.212 4.138 4.350 -0.001 0.000 0.199 85 E C 1.912 178.465 176.600 -0.079 0.000 1.005 85 E CA 1.381 57.712 56.400 -0.114 0.000 0.810 85 E CB -0.215 29.458 29.700 -0.045 0.000 0.736 85 E HN 0.643 nan 8.360 nan 0.000 0.460 86 I N 0.161 120.693 120.570 -0.063 0.000 2.202 86 I HA -0.222 3.948 4.170 -0.001 0.000 0.242 86 I C 2.144 178.181 176.117 -0.133 0.000 1.091 86 I CA 1.204 62.466 61.300 -0.063 0.000 1.368 86 I CB -0.799 37.196 38.000 -0.009 0.000 1.058 86 I HN 0.147 nan 8.210 nan 0.000 0.410 87 L N 0.255 121.345 121.223 -0.222 0.000 2.027 87 L HA -0.120 4.220 4.340 -0.001 0.000 0.206 87 L C 2.493 179.269 176.870 -0.156 0.000 1.074 87 L CA 1.384 56.075 54.840 -0.249 0.000 0.745 87 L CB -0.766 41.133 42.059 -0.267 0.000 0.898 87 L HN 0.058 nan 8.230 nan 0.000 0.433 88 I N 0.143 120.629 120.570 -0.140 0.000 2.185 88 I HA -0.379 3.791 4.170 -0.001 0.000 0.246 88 I C 2.416 178.474 176.117 -0.100 0.000 1.088 88 I CA 1.741 62.941 61.300 -0.166 0.000 1.347 88 I CB -0.359 37.503 38.000 -0.230 0.000 1.041 88 I HN 0.429 nan 8.210 nan 0.000 0.415 89 N N 0.422 119.078 118.700 -0.074 0.000 2.062 89 N HA -0.202 4.538 4.740 -0.001 0.000 0.191 89 N C 1.892 177.389 175.510 -0.023 0.000 1.042 89 N CA 2.402 55.432 53.050 -0.033 0.000 0.845 89 N CB -0.286 38.191 38.487 -0.018 0.000 1.024 89 N HN 0.407 nan 8.380 nan 0.000 0.424 90 T N -2.695 111.837 114.554 -0.036 0.000 3.007 90 T HA 0.107 4.457 4.350 -0.001 0.000 0.270 90 T C 1.767 176.470 174.700 0.004 0.000 1.107 90 T CA 0.990 63.082 62.100 -0.014 0.000 1.118 90 T CB -0.467 68.383 68.868 -0.031 0.000 0.889 90 T HN 0.250 nan 8.240 nan 0.000 0.506 91 A N 1.686 124.487 122.820 -0.032 0.000 1.929 91 A HA 0.144 4.464 4.320 -0.001 0.000 0.216 91 A C 2.596 180.192 177.584 0.020 0.000 1.176 91 A CA 0.887 52.913 52.037 -0.018 0.000 0.628 91 A CB -0.508 18.439 19.000 -0.087 0.000 0.816 91 A HN 0.504 nan 8.150 nan 0.000 0.444 92 R N -0.302 120.199 120.500 0.002 0.000 2.066 92 R HA -0.041 4.299 4.340 -0.001 0.000 0.232 92 R C 1.988 178.306 176.300 0.029 0.000 1.131 92 R CA 1.603 57.712 56.100 0.014 0.000 0.955 92 R CB -0.526 29.781 30.300 0.013 0.000 0.851 92 R HN 0.586 nan 8.270 nan 0.000 0.432 93 I N -0.508 120.085 120.570 0.038 0.000 2.052 93 I HA -0.372 3.798 4.170 -0.001 0.000 0.235 93 I C 2.492 178.644 176.117 0.058 0.000 1.046 93 I CA 1.947 63.273 61.300 0.045 0.000 1.308 93 I CB -0.732 37.298 38.000 0.051 0.000 1.031 93 I HN 0.262 nan 8.210 nan 0.000 0.395 94 H N 1.295 120.371 119.070 0.010 0.000 2.362 94 H HA -0.245 4.311 4.556 -0.000 0.000 0.294 94 H C 2.075 177.438 175.328 0.059 0.000 1.113 94 H CA 2.042 58.106 56.048 0.027 0.000 1.253 94 H CB -0.216 29.552 29.762 0.011 0.000 1.363 94 H HN 0.374 nan 8.280 nan 0.000 0.494 95 A N 0.174 122.950 122.820 -0.073 0.000 1.978 95 A HA -0.204 4.115 4.320 -0.001 0.000 0.220 95 A C 2.301 179.862 177.584 -0.038 0.000 1.170 95 A CA 1.776 53.762 52.037 -0.085 0.000 0.636 95 A CB -0.349 18.642 19.000 -0.016 0.000 0.810 95 A HN 0.535 nan 8.150 nan 0.000 0.448 96 Q N -0.432 119.353 119.800 -0.025 0.000 2.269 96 Q HA -0.049 4.291 4.340 -0.001 0.000 0.201 96 Q C 1.592 177.579 176.000 -0.021 0.000 0.946 96 Q CA 1.322 57.123 55.803 -0.003 0.000 0.877 96 Q CB -0.391 28.349 28.738 0.004 0.000 0.963 96 Q HN 0.860 nan 8.270 nan 0.000 0.472 97 N N -0.468 118.194 118.700 -0.062 0.000 2.188 97 N HA -0.163 4.577 4.740 -0.001 0.000 0.184 97 N C 1.524 176.963 175.510 -0.119 0.000 1.018 97 N CA 0.716 53.713 53.050 -0.089 0.000 0.858 97 N CB -0.149 38.288 38.487 -0.083 0.000 0.989 97 N HN 0.171 nan 8.380 nan 0.000 0.426 98 Y N 1.513 121.683 120.300 -0.216 0.000 2.145 98 Y HA -0.170 4.380 4.550 -0.001 0.000 0.286 98 Y C 2.157 178.044 175.900 -0.021 0.000 1.145 98 Y CA 1.128 59.169 58.100 -0.098 0.000 1.148 98 Y CB -0.482 37.918 38.460 -0.099 0.000 0.981 98 Y HN 0.029 nan 8.280 nan 0.000 0.507 99 L N 1.523 122.863 121.223 0.195 0.000 1.989 99 L HA -0.216 4.124 4.340 -0.001 0.000 0.211 99 L C 2.459 179.326 176.870 -0.004 0.000 1.071 99 L CA 2.498 57.416 54.840 0.130 0.000 0.749 99 L CB -1.190 40.927 42.059 0.097 0.000 0.890 99 L HN 0.314 nan 8.230 nan 0.000 0.431 100 K N -1.710 118.663 120.400 -0.045 0.000 2.281 100 K HA -0.172 4.148 4.320 -0.001 0.000 0.203 100 K C 1.553 178.062 176.600 -0.151 0.000 1.046 100 K CA 1.863 58.103 56.287 -0.078 0.000 0.938 100 K CB -0.101 32.357 32.500 -0.070 0.000 0.737 100 K HN 0.484 nan 8.250 nan 0.000 0.458 101 T N -0.495 113.895 114.554 -0.273 0.000 2.953 101 T HA 0.008 4.358 4.350 -0.001 0.000 0.247 101 T C 0.855 175.253 174.700 -0.503 0.000 1.029 101 T CA 0.748 62.566 62.100 -0.470 0.000 1.144 101 T CB -0.142 68.254 68.868 -0.786 0.000 0.870 101 T HN 0.219 nan 8.240 nan 0.000 0.446 102 Y N 1.400 121.523 120.300 -0.296 0.000 2.457 102 Y HA 0.390 4.940 4.550 -0.001 0.000 0.263 102 Y C 1.364 177.190 175.900 -0.123 0.000 1.164 102 Y CA -1.005 56.939 58.100 -0.260 0.000 1.274 102 Y CB -0.326 37.849 38.460 -0.475 0.000 1.097 102 Y HN 0.184 nan 8.280 nan 0.000 0.523 103 N N 1.375 120.089 118.700 0.025 0.000 2.714 103 N HA -0.235 4.504 4.740 -0.001 0.000 0.250 103 N C -0.720 174.844 175.510 0.090 0.000 1.117 103 N CA 1.120 54.194 53.050 0.041 0.000 0.719 103 N CB -0.668 37.832 38.487 0.021 0.000 1.081 103 N HN 0.553 nan 8.380 nan 0.000 0.557 104 E N -0.457 119.842 120.200 0.165 0.000 2.433 104 E HA 0.281 4.630 4.350 -0.001 0.000 0.273 104 E C -1.226 175.541 176.600 0.278 0.000 0.950 104 E CA -0.854 55.664 56.400 0.197 0.000 0.796 104 E CB 0.945 30.763 29.700 0.196 0.000 1.330 104 E HN 0.063 nan 8.360 nan 0.000 0.455 105 D N 1.598 122.094 120.400 0.160 0.000 2.389 105 D HA 0.119 4.759 4.640 -0.001 0.000 0.247 105 D C -0.240 176.027 176.300 -0.055 0.000 1.128 105 D CA 0.113 54.161 54.000 0.080 0.000 0.884 105 D CB 0.870 41.694 40.800 0.041 0.000 1.194 105 D HN 0.322 nan 8.370 nan 0.000 0.441 106 I N 3.314 123.753 120.570 -0.220 0.000 2.533 106 I HA 0.123 4.293 4.170 -0.001 0.000 0.284 106 I C -2.297 173.562 176.117 -0.430 0.000 1.109 106 I CA -1.432 59.442 61.300 -0.710 0.000 1.412 106 I CB 0.812 38.466 38.000 -0.577 0.000 1.396 106 I HN 0.027 nan 8.210 nan 0.000 0.543 107 P HA 0.019 nan 4.420 nan 0.000 0.267 107 P C 0.857 178.043 177.300 -0.190 0.000 1.205 107 P CA -0.305 62.646 63.100 -0.248 0.000 0.765 107 P CB 1.019 32.580 31.700 -0.231 0.000 0.828 108 V N 3.370 123.230 119.914 -0.089 0.000 2.252 108 V HA -0.298 3.822 4.120 -0.001 0.000 0.249 108 V C 2.222 178.186 176.094 -0.218 0.000 1.056 108 V CA 2.067 64.332 62.300 -0.060 0.000 1.022 108 V CB -0.981 30.909 31.823 0.113 0.000 0.641 108 V HN 0.719 nan 8.190 nan 0.000 0.445 109 E N -0.079 119.990 120.200 -0.218 0.000 2.065 109 E HA -0.279 4.071 4.350 -0.001 0.000 0.201 109 E C 2.193 178.497 176.600 -0.493 0.000 1.016 109 E CA 2.317 58.423 56.400 -0.490 0.000 0.818 109 E CB -0.214 29.360 29.700 -0.210 0.000 0.749 109 E HN 0.623 nan 8.360 nan 0.000 0.453 110 I N 0.493 120.889 120.570 -0.290 0.000 2.099 110 I HA -0.300 3.869 4.170 -0.001 0.000 0.239 110 I C 2.647 178.621 176.117 -0.238 0.000 1.066 110 I CA 0.753 61.919 61.300 -0.223 0.000 1.324 110 I CB -0.335 37.573 38.000 -0.153 0.000 1.037 110 I HN 0.232 nan 8.210 nan 0.000 0.401 111 L N 0.605 121.697 121.223 -0.219 0.000 1.990 111 L HA -0.217 4.123 4.340 -0.001 0.000 0.213 111 L C 2.476 179.158 176.870 -0.314 0.000 1.072 111 L CA 1.892 56.630 54.840 -0.169 0.000 0.755 111 L CB -0.736 41.246 42.059 -0.127 0.000 0.889 111 L HN 0.030 nan 8.230 nan 0.000 0.432 112 V N 0.479 120.071 119.914 -0.537 0.000 2.250 112 V HA -0.392 3.728 4.120 -0.001 0.000 0.250 112 V C 2.798 178.488 176.094 -0.673 0.000 1.060 112 V CA 2.393 64.187 62.300 -0.843 0.000 1.030 112 V CB -0.924 30.202 31.823 -1.161 0.000 0.643 112 V HN 0.626 nan 8.190 nan 0.000 0.445 113 R N 0.808 120.864 120.500 -0.741 0.000 2.115 113 R HA -0.302 4.038 4.340 -0.001 0.000 0.239 113 R C 2.534 178.689 176.300 -0.242 0.000 1.133 113 R CA 2.656 58.438 56.100 -0.531 0.000 0.935 113 R CB -0.485 29.571 30.300 -0.407 0.000 0.853 113 R HN 0.624 nan 8.270 nan 0.000 0.433 114 R N 0.409 120.775 120.500 -0.224 0.000 2.103 114 R HA -0.124 4.216 4.340 -0.001 0.000 0.242 114 R C 2.283 178.488 176.300 -0.159 0.000 1.142 114 R CA 1.779 57.760 56.100 -0.198 0.000 0.960 114 R CB -0.674 29.430 30.300 -0.328 0.000 0.858 114 R HN 0.304 nan 8.270 nan 0.000 0.439 115 L N 0.931 122.059 121.223 -0.158 0.000 2.027 115 L HA -0.069 4.271 4.340 -0.001 0.000 0.206 115 L C 2.114 178.973 176.870 -0.019 0.000 1.074 115 L CA 2.063 56.849 54.840 -0.091 0.000 0.745 115 L CB -0.855 41.168 42.059 -0.060 0.000 0.898 115 L HN 0.391 nan 8.230 nan 0.000 0.433 116 S N -0.162 115.533 115.700 -0.008 0.000 2.419 116 S HA -0.177 4.293 4.470 -0.001 0.000 0.235 116 S C 1.363 176.015 174.600 0.087 0.000 1.019 116 S CA 1.252 59.506 58.200 0.089 0.000 0.982 116 S CB -0.242 63.060 63.200 0.171 0.000 0.789 116 S HN 0.441 nan 8.310 nan 0.000 0.490 117 D N 1.086 121.511 120.400 0.041 0.000 2.277 117 D HA 0.117 4.757 4.640 -0.001 0.000 0.208 117 D C 1.650 177.994 176.300 0.072 0.000 0.962 117 D CA 0.496 54.527 54.000 0.051 0.000 0.865 117 D CB -0.105 40.704 40.800 0.015 0.000 0.939 117 D HN 0.408 nan 8.370 nan 0.000 0.510 118 I N 0.104 120.706 120.570 0.053 0.000 2.494 118 I HA -0.094 4.076 4.170 -0.001 0.000 0.250 118 I C 2.154 178.382 176.117 0.184 0.000 1.112 118 I CA 0.451 61.808 61.300 0.094 0.000 1.438 118 I CB -0.115 37.879 38.000 -0.010 0.000 1.111 118 I HN -0.137 nan 8.210 nan 0.000 0.431 119 K N 0.684 121.173 120.400 0.148 0.000 2.103 119 K HA -0.240 4.080 4.320 -0.001 0.000 0.207 119 K C 2.253 178.997 176.600 0.240 0.000 1.048 119 K CA 1.343 57.783 56.287 0.254 0.000 0.930 119 K CB -0.156 32.462 32.500 0.196 0.000 0.716 119 K HN 0.245 nan 8.250 nan 0.000 0.444 120 Q N 0.603 120.511 119.800 0.180 0.000 2.119 120 Q HA -0.111 4.229 4.340 -0.001 0.000 0.201 120 Q C 1.968 178.088 176.000 0.200 0.000 0.972 120 Q CA 1.865 57.759 55.803 0.152 0.000 0.847 120 Q CB -0.382 28.423 28.738 0.112 0.000 0.903 120 Q HN 0.355 nan 8.270 nan 0.000 0.433 121 G N 0.088 109.036 108.800 0.247 0.000 2.514 121 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.217 121 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.217 121 G C 0.934 176.042 174.900 0.347 0.000 1.198 121 G CA 1.015 46.285 45.100 0.284 0.000 0.780 121 G HN 0.419 nan 8.290 nan 0.000 0.565 122 Y N 0.939 121.293 120.300 0.090 0.000 2.716 122 Y HA 0.054 4.604 4.550 -0.000 0.000 0.302 122 Y C 2.862 178.767 175.900 0.008 0.000 1.160 122 Y CA 0.835 58.941 58.100 0.009 0.000 1.362 122 Y CB -0.568 37.800 38.460 -0.154 0.000 0.988 122 Y HN 0.121 nan 8.280 nan 0.000 0.546 123 T N -1.183 113.478 114.554 0.178 0.000 3.081 123 T HA -0.032 4.317 4.350 -0.001 0.000 0.250 123 T C 1.585 176.273 174.700 -0.021 0.000 1.100 123 T CA 0.642 62.775 62.100 0.057 0.000 1.038 123 T CB 0.101 69.002 68.868 0.055 0.000 0.962 123 T HN 0.435 nan 8.240 nan 0.000 0.516 124 Q N -0.273 119.540 119.800 0.022 0.000 2.113 124 Q HA 0.123 4.463 4.340 -0.001 0.000 0.225 124 Q C -0.806 174.959 176.000 -0.393 0.000 0.786 124 Q CA -0.133 55.554 55.803 -0.193 0.000 0.989 124 Q CB 0.605 29.204 28.738 -0.231 0.000 1.174 124 Q HN 0.473 nan 8.270 nan 0.000 0.470 125 H N -1.324 117.675 119.070 -0.117 0.000 2.569 125 H HA 0.582 5.138 4.556 -0.001 0.000 0.357 125 H C -0.024 175.222 175.328 -0.136 0.000 1.153 125 H CA -0.157 55.816 56.048 -0.125 0.000 1.193 125 H CB 1.812 31.487 29.762 -0.145 0.000 1.602 125 H HN 0.206 nan 8.280 nan 0.000 0.523 126 G N -0.458 108.334 108.800 -0.013 0.000 2.467 126 G HA2 0.416 4.376 3.960 -0.001 0.000 0.257 126 G HA3 0.416 4.376 3.960 -0.001 0.000 0.257 126 G C 0.789 175.660 174.900 -0.048 0.000 1.227 126 G CA -0.029 45.045 45.100 -0.042 0.000 0.835 126 G HN 1.037 nan 8.290 nan 0.000 0.556 127 G N -0.611 108.153 108.800 -0.061 0.000 2.176 127 G HA2 0.092 4.052 3.960 -0.001 0.000 0.232 127 G HA3 0.092 4.052 3.960 -0.001 0.000 0.232 127 G C -0.012 174.826 174.900 -0.103 0.000 0.986 127 G CA 0.589 45.647 45.100 -0.069 0.000 0.643 127 G HN 1.870 nan 8.290 nan 0.000 0.522 128 L N -2.013 119.130 121.223 -0.133 0.000 2.506 128 L HA 0.940 5.280 4.340 -0.001 0.000 0.257 128 L C -0.401 176.392 176.870 -0.128 0.000 0.964 128 L CA -1.805 52.927 54.840 -0.180 0.000 0.836 128 L CB 1.011 42.817 42.059 -0.421 0.000 1.384 128 L HN 0.424 nan 8.230 nan 0.000 0.410 129 R N 0.581 121.028 120.500 -0.087 0.000 2.604 129 R HA 0.853 5.192 4.340 -0.001 0.000 0.287 129 R C -2.617 173.632 176.300 -0.085 0.000 0.970 129 R CA -1.630 54.431 56.100 -0.066 0.000 0.946 129 R CB 1.342 31.613 30.300 -0.049 0.000 1.127 129 R HN 0.575 nan 8.270 nan 0.000 0.473 130 P HA -0.031 nan 4.420 nan 0.000 0.270 130 P C -0.911 176.279 177.300 -0.183 0.000 1.223 130 P CA -0.059 62.992 63.100 -0.081 0.000 0.785 130 P CB 0.382 32.084 31.700 0.003 0.000 0.923 131 F N -0.050 119.901 119.950 0.000 0.000 2.443 131 F HA 0.329 4.856 4.527 -0.000 0.000 0.353 131 F C 1.813 177.586 175.800 -0.046 0.000 1.101 131 F CA 0.391 58.360 58.000 -0.051 0.000 1.226 131 F CB 0.218 39.151 39.000 -0.111 0.000 1.140 131 F HN 0.346 nan 8.300 nan 0.000 0.557 132 G N 2.819 111.685 108.800 0.110 0.000 3.882 132 G HA2 0.450 4.410 3.960 -0.001 0.000 0.283 132 G HA3 0.450 4.410 3.960 -0.001 0.000 0.283 132 G C -0.596 174.282 174.900 -0.037 0.000 1.283 132 G CA -0.102 45.017 45.100 0.031 0.000 1.402 132 G HN 0.400 nan 8.290 nan 0.000 0.618 133 V N -0.334 119.527 119.914 -0.088 0.000 3.019 133 V HA 0.762 4.881 4.120 -0.001 0.000 0.317 133 V C -0.022 175.870 176.094 -0.337 0.000 1.094 133 V CA -0.640 61.481 62.300 -0.297 0.000 1.000 133 V CB 2.162 33.670 31.823 -0.526 0.000 1.060 133 V HN 0.196 nan 8.190 nan 0.000 0.443 134 S N 1.214 116.628 115.700 -0.476 0.000 2.547 134 S HA 0.811 5.281 4.470 -0.001 0.000 0.281 134 S C -1.556 172.786 174.600 -0.430 0.000 1.118 134 S CA -0.299 57.719 58.200 -0.303 0.000 0.947 134 S CB 1.115 64.242 63.200 -0.123 0.000 1.053 134 S HN 0.415 nan 8.310 nan 0.000 0.482 135 F N 2.063 121.968 119.950 -0.075 0.000 2.551 135 F HA 0.592 5.118 4.527 -0.001 0.000 0.316 135 F C -0.071 175.564 175.800 -0.274 0.000 1.089 135 F CA -0.848 56.971 58.000 -0.302 0.000 0.915 135 F CB 1.218 39.790 39.000 -0.712 0.000 1.186 135 F HN 0.338 nan 8.300 nan 0.000 0.456 136 I N 3.922 124.465 120.570 -0.046 0.000 2.328 136 I HA 0.243 4.413 4.170 -0.001 0.000 0.287 136 I C -1.143 174.909 176.117 -0.108 0.000 1.012 136 I CA -0.687 60.620 61.300 0.012 0.000 1.195 136 I CB 0.693 38.690 38.000 -0.005 0.000 1.350 136 I HN 0.463 nan 8.210 nan 0.000 0.464 137 Y N 5.066 125.457 120.300 0.152 0.000 2.323 137 Y HA 0.643 5.193 4.550 -0.001 0.000 0.331 137 Y C 0.435 176.398 175.900 0.105 0.000 1.092 137 Y CA -0.767 57.396 58.100 0.104 0.000 1.150 137 Y CB 1.525 40.067 38.460 0.137 0.000 1.200 137 Y HN 0.550 nan 8.280 nan 0.000 0.472 138 A N 2.134 125.076 122.820 0.203 0.000 2.375 138 A HA 0.890 5.210 4.320 -0.001 0.000 0.295 138 A C -0.212 177.471 177.584 0.165 0.000 1.066 138 A CA 0.039 52.168 52.037 0.152 0.000 0.722 138 A CB 0.979 20.023 19.000 0.073 0.000 1.206 138 A HN 0.990 nan 8.150 nan 0.000 0.435 139 G N -0.099 108.823 108.800 0.203 0.000 2.488 139 G HA2 0.561 4.521 3.960 -0.001 0.000 0.301 139 G HA3 0.561 4.521 3.960 -0.001 0.000 0.301 139 G C -2.181 172.880 174.900 0.269 0.000 1.339 139 G CA -0.396 44.831 45.100 0.212 0.000 0.803 139 G HN 1.489 nan 8.290 nan 0.000 0.482 140 Y N 0.790 121.117 120.300 0.045 0.000 2.534 140 Y HA 0.616 5.166 4.550 -0.000 0.000 0.345 140 Y C -1.638 174.225 175.900 -0.061 0.000 1.031 140 Y CA -1.195 56.872 58.100 -0.055 0.000 1.022 140 Y CB 2.273 40.586 38.460 -0.246 0.000 1.292 140 Y HN 0.912 nan 8.280 nan 0.000 0.459 141 D N 1.422 121.719 120.400 -0.172 0.000 2.753 141 D HA 0.234 4.874 4.640 -0.001 0.000 0.224 141 D C -0.605 175.396 176.300 -0.498 0.000 1.213 141 D CA -0.719 53.214 54.000 -0.112 0.000 0.833 141 D CB 1.438 42.174 40.800 -0.108 0.000 1.607 141 D HN 0.406 nan 8.370 nan 0.000 0.463 142 D N 0.330 120.620 120.400 -0.183 0.000 2.392 142 D HA -0.118 4.522 4.640 -0.001 0.000 0.228 142 D C 1.220 177.360 176.300 -0.267 0.000 1.003 142 D CA 0.376 54.259 54.000 -0.194 0.000 0.917 142 D CB 0.037 40.842 40.800 0.008 0.000 0.890 142 D HN 0.277 nan 8.370 nan 0.000 0.532 143 R N -0.321 119.976 120.500 -0.339 0.000 2.055 143 R HA -0.057 4.283 4.340 -0.001 0.000 0.228 143 R C 0.752 176.684 176.300 -0.614 0.000 1.143 143 R CA 1.016 56.802 56.100 -0.524 0.000 0.945 143 R CB -0.364 29.536 30.300 -0.666 0.000 0.841 143 R HN 0.327 nan 8.270 nan 0.000 0.429 144 Y N -0.360 119.835 120.300 -0.174 0.000 2.706 144 Y HA 0.318 4.868 4.550 -0.001 0.000 0.255 144 Y C 1.159 176.921 175.900 -0.229 0.000 1.163 144 Y CA 0.002 58.017 58.100 -0.141 0.000 1.174 144 Y CB 0.491 38.914 38.460 -0.061 0.000 1.200 144 Y HN 0.386 nan 8.280 nan 0.000 0.544 145 G N 0.275 108.840 108.800 -0.392 0.000 2.566 145 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.280 145 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.280 145 G C -0.422 174.115 174.900 -0.604 0.000 1.225 145 G CA -0.242 44.418 45.100 -0.734 0.000 0.966 145 G HN 0.184 nan 8.290 nan 0.000 0.560 146 Y N 1.853 122.086 120.300 -0.111 0.000 2.397 146 Y HA 0.536 5.086 4.550 -0.001 0.000 0.335 146 Y C 1.187 177.093 175.900 0.010 0.000 1.213 146 Y CA 0.783 58.930 58.100 0.079 0.000 1.391 146 Y CB 0.971 39.520 38.460 0.148 0.000 1.293 146 Y HN 0.608 nan 8.280 nan 0.000 0.557 147 Q N 2.076 121.991 119.800 0.192 0.000 2.309 147 Q HA 0.496 4.836 4.340 -0.001 0.000 0.273 147 Q C -2.004 173.963 176.000 -0.056 0.000 1.040 147 Q CA -1.013 54.784 55.803 -0.009 0.000 0.834 147 Q CB 2.760 31.514 28.738 0.026 0.000 1.345 147 Q HN 0.512 nan 8.270 nan 0.000 0.414 148 L N 2.607 123.689 121.223 -0.234 0.000 2.349 148 L HA 0.575 4.915 4.340 -0.001 0.000 0.278 148 L C -1.992 174.731 176.870 -0.245 0.000 0.996 148 L CA -0.138 54.646 54.840 -0.093 0.000 0.825 148 L CB 0.800 42.857 42.059 -0.004 0.000 1.243 148 L HN 0.605 nan 8.230 nan 0.000 0.412 149 Y N 2.360 122.815 120.300 0.259 0.000 2.570 149 Y HA 0.753 5.302 4.550 -0.001 0.000 0.345 149 Y C 0.284 176.492 175.900 0.513 0.000 1.014 149 Y CA -0.626 57.643 58.100 0.282 0.000 1.063 149 Y CB 2.664 41.167 38.460 0.071 0.000 1.272 149 Y HN 0.539 nan 8.280 nan 0.000 0.477 150 T N 1.211 116.184 114.554 0.699 0.000 2.883 150 T HA 0.691 5.040 4.350 -0.001 0.000 0.301 150 T C -1.594 173.462 174.700 0.594 0.000 1.158 150 T CA -0.690 61.821 62.100 0.686 0.000 1.007 150 T CB 1.079 70.351 68.868 0.673 0.000 1.186 150 T HN 0.707 nan 8.240 nan 0.000 0.499 151 S N 2.406 118.447 115.700 0.567 0.000 2.535 151 S HA 0.667 5.136 4.470 -0.001 0.000 0.272 151 S C -0.986 173.789 174.600 0.291 0.000 1.149 151 S CA -1.070 57.390 58.200 0.433 0.000 0.888 151 S CB 1.299 64.794 63.200 0.492 0.000 1.110 151 S HN 0.840 nan 8.310 nan 0.000 0.463 152 N N 0.961 119.781 118.700 0.201 0.000 2.671 152 N HA 0.655 5.394 4.740 -0.001 0.000 0.303 152 N C -2.652 172.921 175.510 0.106 0.000 1.277 152 N CA -2.320 50.800 53.050 0.117 0.000 0.933 152 N CB -0.775 37.770 38.487 0.096 0.000 1.190 152 N HN 0.307 nan 8.380 nan 0.000 0.600 153 P HA 0.037 nan 4.420 nan 0.000 0.236 153 P C 0.758 178.111 177.300 0.089 0.000 1.177 153 P CA 0.782 63.936 63.100 0.089 0.000 0.773 153 P CB 0.038 31.776 31.700 0.064 0.000 0.878 154 S N -0.977 114.765 115.700 0.070 0.000 2.555 154 S HA 0.118 4.588 4.470 -0.001 0.000 0.230 154 S C 1.678 176.317 174.600 0.066 0.000 0.978 154 S CA 0.692 58.923 58.200 0.051 0.000 0.934 154 S CB -1.523 61.697 63.200 0.032 0.000 0.766 154 S HN 0.260 nan 8.310 nan 0.000 0.533 155 G N 0.560 109.419 108.800 0.098 0.000 2.137 155 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.237 155 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.237 155 G C -0.357 174.604 174.900 0.102 0.000 1.002 155 G CA -0.039 45.129 45.100 0.114 0.000 0.702 155 G HN 0.611 nan 8.290 nan 0.000 0.515 156 N N -0.257 118.494 118.700 0.084 0.000 2.405 156 N HA 0.690 5.430 4.740 -0.001 0.000 0.299 156 N C -0.137 175.432 175.510 0.098 0.000 1.075 156 N CA -0.534 52.525 53.050 0.015 0.000 0.884 156 N CB 0.890 39.363 38.487 -0.024 0.000 1.194 156 N HN 0.510 nan 8.380 nan 0.000 0.491 157 Y N -1.482 118.819 120.300 0.001 0.000 2.587 157 Y HA 0.879 5.428 4.550 -0.000 0.000 0.337 157 Y C -0.643 175.250 175.900 -0.012 0.000 1.065 157 Y CA -0.881 57.226 58.100 0.011 0.000 1.126 157 Y CB 1.313 39.713 38.460 -0.100 0.000 1.279 157 Y HN 0.271 nan 8.280 nan 0.000 0.489 158 T N 0.653 115.352 114.554 0.243 0.000 2.982 158 T HA 0.541 4.891 4.350 -0.001 0.000 0.321 158 T C -0.419 174.266 174.700 -0.025 0.000 1.229 158 T CA -0.531 61.532 62.100 -0.062 0.000 1.044 158 T CB 1.496 70.097 68.868 -0.445 0.000 1.184 158 T HN 1.137 nan 8.240 nan 0.000 0.477 159 G N 0.688 109.388 108.800 -0.167 0.000 2.353 159 G HA2 0.566 4.525 3.960 -0.001 0.000 0.284 159 G HA3 0.566 4.525 3.960 -0.001 0.000 0.284 159 G C -1.337 173.315 174.900 -0.414 0.000 1.172 159 G CA -0.548 44.411 45.100 -0.234 0.000 0.854 159 G HN 0.643 nan 8.290 nan 0.000 0.485 160 W N 1.036 122.276 121.300 -0.100 0.000 2.962 160 W HA 0.473 5.132 4.660 -0.001 0.000 0.341 160 W C 1.093 177.547 176.519 -0.108 0.000 1.155 160 W CA -1.016 56.285 57.345 -0.074 0.000 1.165 160 W CB 2.479 31.906 29.460 -0.055 0.000 1.435 160 W HN 0.416 nan 8.180 nan 0.000 0.546 161 K N 1.163 121.720 120.400 0.262 0.000 2.166 161 K HA 0.368 4.687 4.320 -0.001 0.000 0.201 161 K C 0.035 176.537 176.600 -0.165 0.000 1.052 161 K CA 0.682 56.996 56.287 0.045 0.000 0.969 161 K CB 0.434 32.977 32.500 0.071 0.000 0.761 161 K HN 0.343 nan 8.250 nan 0.000 0.459 162 A N 1.150 123.854 122.820 -0.193 0.000 2.518 162 A HA 0.484 4.804 4.320 -0.001 0.000 0.295 162 A C -1.691 175.677 177.584 -0.360 0.000 1.052 162 A CA -0.727 51.121 52.037 -0.315 0.000 0.824 162 A CB 0.783 19.465 19.000 -0.529 0.000 1.325 162 A HN 0.088 nan 8.150 nan 0.000 0.394 163 I N 1.452 121.798 120.570 -0.373 0.000 3.174 163 I HA 0.878 5.048 4.170 -0.001 0.000 0.313 163 I C -0.047 175.854 176.117 -0.359 0.000 1.155 163 I CA -0.031 60.935 61.300 -0.557 0.000 0.977 163 I CB 2.451 39.834 38.000 -1.027 0.000 1.248 163 I HN 1.111 nan 8.210 nan 0.000 0.453 164 S N 3.897 119.385 115.700 -0.353 0.000 2.595 164 S HA 0.967 5.436 4.470 -0.001 0.000 0.281 164 S C -1.022 173.467 174.600 -0.186 0.000 1.117 164 S CA -0.181 57.885 58.200 -0.223 0.000 0.873 164 S CB 1.528 64.617 63.200 -0.186 0.000 1.108 164 S HN 1.463 nan 8.310 nan 0.000 0.477 165 V N -1.998 117.842 119.914 -0.124 0.000 3.216 165 V HA 0.993 5.112 4.120 -0.001 0.000 0.302 165 V C 0.546 176.597 176.094 -0.071 0.000 1.286 165 V CA 0.087 62.334 62.300 -0.088 0.000 1.048 165 V CB 0.686 32.471 31.823 -0.064 0.000 1.081 165 V HN 2.404 nan 8.190 nan 0.000 0.442 166 G N 1.051 109.816 108.800 -0.059 0.000 2.964 166 G HA2 0.365 4.324 3.960 -0.001 0.000 0.229 166 G HA3 0.365 4.324 3.960 -0.001 0.000 0.229 166 G C 0.321 175.201 174.900 -0.033 0.000 1.395 166 G CA 0.012 45.084 45.100 -0.047 0.000 1.060 166 G HN 2.473 nan 8.290 nan 0.000 0.568 167 A N -0.061 122.747 122.820 -0.020 0.000 2.310 167 A HA 0.637 4.957 4.320 -0.001 0.000 0.299 167 A C 0.934 178.507 177.584 -0.018 0.000 1.147 167 A CA 0.984 53.017 52.037 -0.006 0.000 0.818 167 A CB 0.216 19.220 19.000 0.007 0.000 1.096 167 A HN 1.843 nan 8.150 nan 0.000 0.495 168 N N 0.106 118.799 118.700 -0.012 0.000 2.661 168 N HA -0.185 4.554 4.740 -0.001 0.000 0.249 168 N C 0.791 176.281 175.510 -0.033 0.000 1.142 168 N CA 1.830 54.870 53.050 -0.017 0.000 0.727 168 N CB -1.819 36.660 38.487 -0.014 0.000 1.099 168 N HN 0.931 nan 8.380 nan 0.000 0.558 169 T N -5.279 109.249 114.554 -0.044 0.000 3.400 169 T HA 0.155 4.504 4.350 -0.001 0.000 0.254 169 T C 1.404 176.063 174.700 -0.068 0.000 1.153 169 T CA 0.810 62.869 62.100 -0.068 0.000 1.012 169 T CB 0.129 68.946 68.868 -0.085 0.000 0.994 169 T HN 0.186 nan 8.240 nan 0.000 0.555 170 S N 0.535 116.208 115.700 -0.045 0.000 2.510 170 S HA 0.439 4.909 4.470 -0.001 0.000 0.230 170 S C 2.451 177.030 174.600 -0.034 0.000 1.066 170 S CA 0.229 58.407 58.200 -0.037 0.000 0.941 170 S CB -0.324 62.864 63.200 -0.019 0.000 0.829 170 S HN 0.666 nan 8.310 nan 0.000 0.530 171 A N 2.296 125.099 122.820 -0.028 0.000 1.824 171 A HA 0.167 4.486 4.320 -0.001 0.000 0.215 171 A C 2.351 179.915 177.584 -0.033 0.000 1.209 171 A CA 1.801 53.825 52.037 -0.023 0.000 0.614 171 A CB -1.532 17.458 19.000 -0.017 0.000 0.852 171 A HN 0.514 nan 8.150 nan 0.000 0.447 172 A N -1.270 121.527 122.820 -0.039 0.000 1.971 172 A HA -0.338 3.982 4.320 -0.001 0.000 0.222 172 A C 2.137 179.679 177.584 -0.070 0.000 1.182 172 A CA 2.693 54.700 52.037 -0.051 0.000 0.649 172 A CB -0.695 18.270 19.000 -0.059 0.000 0.818 172 A HN 0.603 nan 8.150 nan 0.000 0.458 173 Q N -0.091 119.659 119.800 -0.084 0.000 2.002 173 Q HA -0.171 4.169 4.340 -0.001 0.000 0.204 173 Q C 2.301 178.253 176.000 -0.081 0.000 0.988 173 Q CA 3.232 58.968 55.803 -0.111 0.000 0.843 173 Q CB -1.056 27.613 28.738 -0.115 0.000 0.908 173 Q HN 0.782 nan 8.270 nan 0.000 0.420 174 T N -1.388 113.136 114.554 -0.051 0.000 2.803 174 T HA -0.160 4.189 4.350 -0.001 0.000 0.269 174 T C 1.920 176.608 174.700 -0.020 0.000 1.052 174 T CA 1.291 63.374 62.100 -0.028 0.000 1.136 174 T CB -0.522 68.337 68.868 -0.016 0.000 0.864 174 T HN 0.321 nan 8.240 nan 0.000 0.467 175 L N -0.073 121.136 121.223 -0.023 0.000 2.127 175 L HA 0.016 4.356 4.340 -0.001 0.000 0.211 175 L C 2.615 179.480 176.870 -0.009 0.000 1.089 175 L CA 1.247 56.080 54.840 -0.012 0.000 0.757 175 L CB -0.296 41.754 42.059 -0.016 0.000 0.899 175 L HN 0.344 nan 8.230 nan 0.000 0.434 176 L N -1.274 119.931 121.223 -0.031 0.000 2.044 176 L HA -0.228 4.111 4.340 -0.001 0.000 0.205 176 L C 2.558 179.431 176.870 0.005 0.000 1.075 176 L CA 1.154 55.972 54.840 -0.037 0.000 0.747 176 L CB -0.587 41.407 42.059 -0.109 0.000 0.903 176 L HN 0.279 nan 8.230 nan 0.000 0.435 177 Q N -0.697 119.101 119.800 -0.003 0.000 2.268 177 Q HA -0.237 4.102 4.340 -0.001 0.000 0.210 177 Q C 2.133 178.169 176.000 0.059 0.000 0.988 177 Q CA 1.288 57.111 55.803 0.033 0.000 0.883 177 Q CB -0.132 28.617 28.738 0.018 0.000 0.911 177 Q HN 0.458 nan 8.270 nan 0.000 0.430 178 M N 0.707 120.333 119.600 0.044 0.000 2.153 178 M HA -0.062 4.418 4.480 -0.001 0.000 0.257 178 M C 0.194 176.533 176.300 0.066 0.000 1.107 178 M CA 1.299 56.626 55.300 0.045 0.000 1.109 178 M CB -1.107 31.510 32.600 0.029 0.000 1.240 178 M HN 0.008 nan 8.290 nan 0.000 0.436 179 D N -0.051 120.390 120.400 0.069 0.000 2.374 179 D HA 0.237 4.877 4.640 -0.001 0.000 0.240 179 D C -1.094 175.313 176.300 0.178 0.000 1.229 179 D CA 0.347 54.399 54.000 0.086 0.000 0.895 179 D CB -0.154 40.684 40.800 0.063 0.000 1.046 179 D HN 0.201 nan 8.370 nan 0.000 0.498 180 Y N 1.812 122.112 120.300 -0.000 0.000 2.234 180 Y HA 0.148 4.698 4.550 -0.001 0.000 0.317 180 Y C -1.549 174.353 175.900 0.003 0.000 1.220 180 Y CA -0.995 57.105 58.100 -0.000 0.000 1.311 180 Y CB 0.520 38.979 38.460 -0.003 0.000 1.266 180 Y HN 0.093 nan 8.280 nan 0.000 0.396 181 K N 4.646 124.713 120.400 -0.555 0.000 2.211 181 K HA 0.257 4.576 4.320 -0.001 0.000 0.275 181 K C 0.215 176.303 176.600 -0.854 0.000 1.024 181 K CA -0.659 55.330 56.287 -0.497 0.000 0.887 181 K CB 1.224 33.583 32.500 -0.235 0.000 1.084 181 K HN 0.535 nan 8.250 nan 0.000 0.463 182 D N 2.022 122.010 120.400 -0.687 0.000 2.172 182 D HA -0.244 4.396 4.640 -0.001 0.000 0.196 182 D C 1.367 177.528 176.300 -0.232 0.000 0.999 182 D CA 1.674 55.384 54.000 -0.484 0.000 0.856 182 D CB 0.113 40.814 40.800 -0.165 0.000 0.934 182 D HN 0.689 nan 8.370 nan 0.000 0.453 183 D N -0.049 120.245 120.400 -0.178 0.000 2.162 183 D HA -0.149 4.490 4.640 -0.001 0.000 0.203 183 D C 1.189 177.453 176.300 -0.060 0.000 0.967 183 D CA -0.106 53.848 54.000 -0.077 0.000 0.840 183 D CB -0.555 40.211 40.800 -0.056 0.000 0.972 183 D HN 0.187 nan 8.370 nan 0.000 0.482 184 M N 1.516 121.053 119.600 -0.105 0.000 2.553 184 M HA -0.176 4.304 4.480 -0.001 0.000 0.524 184 M C -0.010 176.298 176.300 0.014 0.000 1.352 184 M CA 0.456 55.731 55.300 -0.040 0.000 0.781 184 M CB 0.033 32.620 32.600 -0.022 0.000 1.718 184 M HN -0.111 nan 8.290 nan 0.000 0.513 185 K N 3.357 123.761 120.400 0.007 0.000 2.494 185 K HA -0.035 4.285 4.320 -0.001 0.000 0.273 185 K C 0.947 177.563 176.600 0.026 0.000 0.970 185 K CA 0.292 56.587 56.287 0.013 0.000 0.963 185 K CB 0.756 33.264 32.500 0.014 0.000 0.913 185 K HN 0.683 nan 8.250 nan 0.000 0.502 186 V N 2.699 122.624 119.914 0.019 0.000 2.250 186 V HA -0.325 3.795 4.120 -0.001 0.000 0.250 186 V C 1.924 178.050 176.094 0.053 0.000 1.060 186 V CA 2.771 65.089 62.300 0.030 0.000 1.030 186 V CB -0.416 31.422 31.823 0.026 0.000 0.643 186 V HN 0.907 nan 8.190 nan 0.000 0.445 187 D N -0.259 120.172 120.400 0.051 0.000 2.182 187 D HA -0.178 4.462 4.640 -0.001 0.000 0.201 187 D C 1.721 178.053 176.300 0.053 0.000 0.986 187 D CA 1.566 55.598 54.000 0.054 0.000 0.847 187 D CB -0.274 40.551 40.800 0.041 0.000 0.942 187 D HN 0.693 nan 8.370 nan 0.000 0.467 188 D N 0.043 120.471 120.400 0.048 0.000 2.178 188 D HA -0.091 4.549 4.640 -0.001 0.000 0.202 188 D C 1.925 178.265 176.300 0.066 0.000 0.974 188 D CA 1.121 55.151 54.000 0.049 0.000 0.841 188 D CB -0.506 40.319 40.800 0.041 0.000 0.953 188 D HN 0.326 nan 8.370 nan 0.000 0.478 189 A N 1.223 124.087 122.820 0.075 0.000 1.840 189 A HA -0.044 4.276 4.320 -0.001 0.000 0.214 189 A C 2.385 180.026 177.584 0.096 0.000 1.198 189 A CA 0.681 52.766 52.037 0.081 0.000 0.608 189 A CB -0.799 18.241 19.000 0.068 0.000 0.839 189 A HN 0.147 nan 8.150 nan 0.000 0.443 190 I N -0.081 120.561 120.570 0.120 0.000 2.185 190 I HA -0.341 3.829 4.170 -0.001 0.000 0.246 190 I C 2.509 178.716 176.117 0.150 0.000 1.088 190 I CA 2.113 63.531 61.300 0.196 0.000 1.347 190 I CB -0.440 37.653 38.000 0.156 0.000 1.041 190 I HN 0.599 nan 8.210 nan 0.000 0.415 191 E N 1.463 121.716 120.200 0.089 0.000 2.015 191 E HA -0.238 4.112 4.350 -0.001 0.000 0.191 191 E C 2.337 178.980 176.600 0.073 0.000 0.991 191 E CA 1.132 57.569 56.400 0.062 0.000 0.802 191 E CB -0.207 29.519 29.700 0.044 0.000 0.759 191 E HN 0.352 nan 8.360 nan 0.000 0.447 192 L N 0.885 122.150 121.223 0.070 0.000 2.051 192 L HA -0.251 4.089 4.340 -0.001 0.000 0.214 192 L C 2.323 179.230 176.870 0.062 0.000 1.076 192 L CA 2.284 57.159 54.840 0.060 0.000 0.758 192 L CB -1.379 40.717 42.059 0.062 0.000 0.890 192 L HN 0.362 nan 8.230 nan 0.000 0.433 193 A N 0.476 123.351 122.820 0.092 0.000 1.859 193 A HA -0.279 4.040 4.320 -0.001 0.000 0.218 193 A C 2.277 179.932 177.584 0.119 0.000 1.209 193 A CA 2.381 54.482 52.037 0.107 0.000 0.639 193 A CB -0.979 18.163 19.000 0.236 0.000 0.835 193 A HN 0.560 nan 8.150 nan 0.000 0.450 194 L N -0.954 120.364 121.223 0.158 0.000 2.017 194 L HA -0.241 4.099 4.340 -0.001 0.000 0.208 194 L C 2.624 179.534 176.870 0.065 0.000 1.073 194 L CA 1.983 56.893 54.840 0.117 0.000 0.745 194 L CB -0.737 41.372 42.059 0.084 0.000 0.894 194 L HN 0.409 nan 8.230 nan 0.000 0.432 195 K N -0.168 120.263 120.400 0.052 0.000 2.020 195 K HA -0.181 4.138 4.320 -0.001 0.000 0.212 195 K C 2.101 178.716 176.600 0.025 0.000 1.050 195 K CA 2.127 58.434 56.287 0.033 0.000 0.929 195 K CB -0.524 31.994 32.500 0.031 0.000 0.714 195 K HN 0.327 nan 8.250 nan 0.000 0.443 196 T N 2.068 116.634 114.554 0.021 0.000 2.708 196 T HA -0.115 4.235 4.350 -0.001 0.000 0.266 196 T C 1.941 176.642 174.700 0.003 0.000 1.037 196 T CA 0.967 63.068 62.100 0.003 0.000 1.146 196 T CB -0.224 68.635 68.868 -0.015 0.000 0.865 196 T HN 0.119 nan 8.240 nan 0.000 0.435 197 L N 1.321 122.553 121.223 0.016 0.000 2.046 197 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 197 L C 2.926 179.809 176.870 0.022 0.000 1.077 197 L CA 1.554 56.405 54.840 0.019 0.000 0.747 197 L CB -0.521 41.566 42.059 0.046 0.000 0.896 197 L HN 0.420 nan 8.230 nan 0.000 0.432 198 S N -0.170 115.547 115.700 0.029 0.000 2.351 198 S HA -0.239 4.231 4.470 -0.001 0.000 0.220 198 S C 1.041 175.650 174.600 0.014 0.000 1.035 198 S CA 0.796 59.010 58.200 0.024 0.000 1.031 198 S CB -0.658 62.557 63.200 0.025 0.000 0.928 198 S HN 0.296 nan 8.310 nan 0.000 0.433 199 K N 3.014 123.421 120.400 0.011 0.000 2.165 199 K HA 0.234 4.554 4.320 -0.001 0.000 0.270 199 K C -0.297 176.303 176.600 0.000 0.000 1.091 199 K CA 0.699 56.990 56.287 0.005 0.000 1.019 199 K CB -0.578 31.925 32.500 0.005 0.000 1.101 199 K HN 0.704 nan 8.250 nan 0.000 0.397 200 T N -1.737 112.817 114.554 0.000 0.000 5.210 200 T HA -0.061 4.289 4.350 -0.001 0.000 0.243 200 T C -0.431 174.268 174.700 -0.001 0.000 1.719 200 T CA -0.796 61.302 62.100 -0.003 0.000 1.868 200 T CB -1.413 67.449 68.868 -0.010 0.000 0.734 200 T HN 0.351 nan 8.240 nan 0.000 0.374 201 T N 0.787 115.342 114.554 0.001 0.000 2.912 201 T HA 0.574 4.924 4.350 -0.001 0.000 0.299 201 T C -0.035 174.665 174.700 0.001 0.000 1.052 201 T CA -0.809 61.292 62.100 0.002 0.000 0.996 201 T CB 2.048 70.920 68.868 0.006 0.000 1.070 201 T HN 0.032 nan 8.240 nan 0.000 0.465 202 D N 0.687 121.086 120.400 -0.001 0.000 2.350 202 D HA 0.123 4.762 4.640 -0.001 0.000 0.213 202 D C 0.923 177.221 176.300 -0.003 0.000 1.031 202 D CA 0.349 54.347 54.000 -0.003 0.000 0.861 202 D CB 0.376 41.173 40.800 -0.005 0.000 0.926 202 D HN 0.384 nan 8.370 nan 0.000 0.520 203 S N -0.254 115.445 115.700 -0.003 0.000 2.584 203 S HA 0.143 4.613 4.470 -0.001 0.000 0.273 203 S C 1.636 176.237 174.600 0.001 0.000 1.311 203 S CA -0.316 57.882 58.200 -0.003 0.000 1.034 203 S CB 0.878 64.076 63.200 -0.005 0.000 0.939 203 S HN 0.196 nan 8.310 nan 0.000 0.513 204 S N 3.452 119.153 115.700 0.001 0.000 2.407 204 S HA 0.088 4.557 4.470 -0.001 0.000 0.235 204 S C 0.714 175.318 174.600 0.007 0.000 1.036 204 S CA 0.701 58.903 58.200 0.003 0.000 1.013 204 S CB -0.591 62.611 63.200 0.004 0.000 0.820 204 S HN 1.288 nan 8.310 nan 0.000 0.476 205 A N -0.490 122.335 122.820 0.009 0.000 2.566 205 A HA 0.626 4.945 4.320 -0.001 0.000 0.290 205 A C -1.636 175.958 177.584 0.017 0.000 1.071 205 A CA -0.920 51.126 52.037 0.014 0.000 0.658 205 A CB 0.322 19.332 19.000 0.018 0.000 1.285 205 A HN 0.187 nan 8.150 nan 0.000 0.427 206 L N 2.217 123.455 121.223 0.025 0.000 2.407 206 L HA 0.443 4.783 4.340 -0.001 0.000 0.282 206 L C 0.732 177.630 176.870 0.047 0.000 1.110 206 L CA 0.870 55.729 54.840 0.032 0.000 0.863 206 L CB 0.435 42.518 42.059 0.040 0.000 1.207 206 L HN 0.761 nan 8.230 nan 0.000 0.454 207 T N 0.427 114.999 114.554 0.029 0.000 2.794 207 T HA 0.255 4.605 4.350 -0.001 0.000 0.280 207 T C 1.195 175.895 174.700 -0.000 0.000 0.987 207 T CA -0.531 61.594 62.100 0.042 0.000 0.993 207 T CB 0.732 69.587 68.868 -0.022 0.000 0.939 207 T HN 0.507 nan 8.240 nan 0.000 0.449 208 Y N 3.150 123.455 120.300 0.009 0.000 2.062 208 Y HA -0.332 4.217 4.550 -0.000 0.000 0.276 208 Y C 1.910 177.824 175.900 0.023 0.000 1.189 208 Y CA 2.007 60.115 58.100 0.013 0.000 1.130 208 Y CB -1.511 36.950 38.460 0.002 0.000 0.959 208 Y HN 0.720 nan 8.280 nan 0.000 0.499 209 D N 0.880 120.530 120.400 -1.251 0.000 2.191 209 D HA -0.320 4.320 4.640 -0.001 0.000 0.190 209 D C 1.146 177.275 176.300 -0.286 0.000 1.007 209 D CA 1.927 55.460 54.000 -0.778 0.000 0.865 209 D CB -0.683 39.649 40.800 -0.780 0.000 0.929 209 D HN 0.509 nan 8.370 nan 0.000 0.447 210 R N 0.619 120.990 120.500 -0.216 0.000 4.071 210 R HA 0.313 4.653 4.340 -0.001 0.000 0.220 210 R C -0.857 175.422 176.300 -0.034 0.000 1.614 210 R CA -0.191 55.853 56.100 -0.094 0.000 1.505 210 R CB -0.195 30.058 30.300 -0.077 0.000 1.384 210 R HN 0.149 nan 8.270 nan 0.000 0.758 211 L N 1.116 122.338 121.223 -0.002 0.000 2.700 211 L HA 0.358 4.698 4.340 -0.001 0.000 0.255 211 L C -1.800 175.136 176.870 0.110 0.000 0.933 211 L CA -0.356 54.528 54.840 0.072 0.000 0.920 211 L CB 2.402 44.527 42.059 0.111 0.000 1.472 211 L HN 0.491 nan 8.230 nan 0.000 0.426 212 E N 3.213 123.494 120.200 0.136 0.000 2.292 212 E HA 0.618 4.968 4.350 -0.001 0.000 0.272 212 E C -1.887 174.809 176.600 0.159 0.000 0.881 212 E CA -0.447 56.028 56.400 0.125 0.000 0.754 212 E CB 3.122 32.838 29.700 0.026 0.000 1.201 212 E HN 0.360 nan 8.360 nan 0.000 0.425 213 F N 0.643 120.542 119.950 -0.085 0.000 2.643 213 F HA 0.757 5.284 4.527 -0.000 0.000 0.314 213 F C -0.926 174.640 175.800 -0.390 0.000 1.096 213 F CA -0.281 57.584 58.000 -0.224 0.000 0.953 213 F CB 2.247 41.100 39.000 -0.245 0.000 1.345 213 F HN 0.591 nan 8.300 nan 0.000 0.468 214 A N 0.864 123.445 122.820 -0.397 0.000 2.569 214 A HA 0.678 4.998 4.320 -0.001 0.000 0.292 214 A C -1.259 176.083 177.584 -0.402 0.000 1.032 214 A CA -0.198 51.552 52.037 -0.478 0.000 0.669 214 A CB 1.266 20.131 19.000 -0.225 0.000 1.290 214 A HN 1.013 nan 8.150 nan 0.000 0.422 215 T N -1.167 113.210 114.554 -0.295 0.000 2.864 215 T HA 0.812 5.161 4.350 -0.001 0.000 0.299 215 T C -0.828 173.850 174.700 -0.038 0.000 1.166 215 T CA -0.580 61.446 62.100 -0.125 0.000 1.007 215 T CB 1.280 70.128 68.868 -0.034 0.000 1.219 215 T HN 0.828 nan 8.240 nan 0.000 0.506 216 I N 0.790 121.369 120.570 0.016 0.000 2.545 216 I HA 0.739 4.908 4.170 -0.001 0.000 0.292 216 I C -0.244 175.960 176.117 0.144 0.000 1.040 216 I CA -0.897 60.454 61.300 0.084 0.000 1.068 216 I CB 2.330 40.417 38.000 0.145 0.000 1.251 216 I HN 0.739 nan 8.210 nan 0.000 0.424 217 R N 5.005 125.610 120.500 0.174 0.000 2.663 217 R HA 0.521 4.861 4.340 -0.001 0.000 0.267 217 R C -1.856 174.549 176.300 0.175 0.000 1.038 217 R CA -0.734 55.492 56.100 0.210 0.000 0.886 217 R CB 2.304 32.684 30.300 0.133 0.000 1.249 217 R HN 0.549 nan 8.270 nan 0.000 0.463 218 K N 1.209 121.715 120.400 0.177 0.000 2.555 218 K HA 0.691 5.011 4.320 -0.001 0.000 0.279 218 K C -1.395 175.239 176.600 0.058 0.000 0.986 218 K CA -0.298 56.004 56.287 0.026 0.000 0.880 218 K CB 2.341 34.696 32.500 -0.242 0.000 1.474 218 K HN 0.772 nan 8.250 nan 0.000 0.433 219 G N -0.220 108.589 108.800 0.014 0.000 2.588 219 G HA2 0.490 4.450 3.960 -0.001 0.000 0.281 219 G HA3 0.490 4.450 3.960 -0.001 0.000 0.281 219 G C -0.520 174.390 174.900 0.016 0.000 1.223 219 G CA 0.212 45.332 45.100 0.035 0.000 0.871 219 G HN 0.554 nan 8.290 nan 0.000 0.492 220 A N -0.274 122.560 122.820 0.024 0.000 1.973 220 A HA 0.189 4.508 4.320 -0.001 0.000 0.210 220 A C 1.924 179.514 177.584 0.010 0.000 1.200 220 A CA 1.611 53.658 52.037 0.017 0.000 0.707 220 A CB -0.459 18.554 19.000 0.022 0.000 0.862 220 A HN 0.729 nan 8.150 nan 0.000 0.461 221 N N -0.281 118.427 118.700 0.014 0.000 2.396 221 N HA -0.160 4.580 4.740 -0.001 0.000 0.180 221 N C 0.898 176.409 175.510 0.001 0.000 1.028 221 N CA 1.577 54.633 53.050 0.009 0.000 0.893 221 N CB -0.223 38.274 38.487 0.015 0.000 0.967 221 N HN 0.416 nan 8.380 nan 0.000 0.440 222 D N -0.349 120.052 120.400 0.002 0.000 2.323 222 D HA 0.064 4.703 4.640 -0.001 0.000 0.218 222 D C 1.320 177.606 176.300 -0.023 0.000 0.973 222 D CA 1.322 55.315 54.000 -0.011 0.000 0.890 222 D CB 0.203 41.010 40.800 0.011 0.000 1.011 222 D HN 0.425 nan 8.370 nan 0.000 0.499 223 G N 1.351 110.139 108.800 -0.019 0.000 2.302 223 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.263 223 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.263 223 G C 0.584 175.458 174.900 -0.043 0.000 0.995 223 G CA 1.042 46.128 45.100 -0.023 0.000 0.622 223 G HN 0.488 nan 8.290 nan 0.000 0.538 224 E N -0.950 119.217 120.200 -0.056 0.000 2.447 224 E HA 0.609 4.958 4.350 -0.001 0.000 0.258 224 E C -0.110 176.430 176.600 -0.099 0.000 0.916 224 E CA -0.255 56.095 56.400 -0.082 0.000 0.846 224 E CB 2.251 31.919 29.700 -0.053 0.000 1.517 224 E HN 0.688 nan 8.360 nan 0.000 0.418 225 V N -0.023 119.824 119.914 -0.112 0.000 2.481 225 V HA 0.545 4.665 4.120 -0.001 0.000 0.286 225 V C -1.098 175.075 176.094 0.132 0.000 1.042 225 V CA -0.509 61.746 62.300 -0.074 0.000 0.928 225 V CB 0.937 32.648 31.823 -0.187 0.000 0.986 225 V HN 0.534 nan 8.190 nan 0.000 0.462 226 Y N 4.577 124.866 120.300 -0.018 0.000 2.391 226 Y HA 0.641 5.191 4.550 -0.000 0.000 0.341 226 Y C -0.308 175.626 175.900 0.058 0.000 0.965 226 Y CA -1.326 56.786 58.100 0.021 0.000 1.067 226 Y CB 2.250 40.725 38.460 0.026 0.000 1.199 226 Y HN 0.950 nan 8.280 nan 0.000 0.450 227 Q N 4.014 123.615 119.800 -0.332 0.000 2.365 227 Q HA 0.607 4.947 4.340 -0.001 0.000 0.269 227 Q C -1.656 174.045 176.000 -0.499 0.000 1.061 227 Q CA -1.246 54.380 55.803 -0.295 0.000 0.816 227 Q CB 3.223 31.910 28.738 -0.085 0.000 1.325 227 Q HN 0.559 nan 8.270 nan 0.000 0.446 228 K N 3.011 123.283 120.400 -0.214 0.000 2.507 228 K HA 0.394 4.713 4.320 -0.001 0.000 0.252 228 K C -1.018 175.659 176.600 0.127 0.000 0.943 228 K CA -0.767 55.494 56.287 -0.043 0.000 0.808 228 K CB 1.202 33.794 32.500 0.153 0.000 1.142 228 K HN 0.839 nan 8.250 nan 0.000 0.426 229 I N 1.833 122.465 120.570 0.104 0.000 2.322 229 I HA 0.297 4.467 4.170 -0.001 0.000 0.292 229 I C -0.418 175.884 176.117 0.308 0.000 1.060 229 I CA -0.718 60.643 61.300 0.102 0.000 1.309 229 I CB 0.014 38.031 38.000 0.029 0.000 1.415 229 I HN 0.239 nan 8.210 nan 0.000 0.492 230 F N 5.468 125.439 119.950 0.035 0.000 2.543 230 F HA 0.253 4.780 4.527 -0.000 0.000 0.375 230 F C 0.983 176.800 175.800 0.029 0.000 1.075 230 F CA -0.282 57.739 58.000 0.034 0.000 1.225 230 F CB 0.056 39.089 39.000 0.055 0.000 1.099 230 F HN 0.444 nan 8.300 nan 0.000 0.561 231 K N 5.549 126.046 120.400 0.162 0.000 2.218 231 K HA 0.187 4.506 4.320 -0.001 0.000 0.276 231 K C -1.464 175.185 176.600 0.081 0.000 1.022 231 K CA -1.870 54.469 56.287 0.088 0.000 0.946 231 K CB 0.615 33.136 32.500 0.035 0.000 1.000 231 K HN 0.165 nan 8.250 nan 0.000 0.468 232 P HA -0.319 nan 4.420 nan 0.000 0.229 232 P C 1.100 178.445 177.300 0.074 0.000 1.152 232 P CA 1.709 64.887 63.100 0.131 0.000 0.915 232 P CB 0.381 32.154 31.700 0.123 0.000 0.784 233 Q N -0.344 119.457 119.800 0.003 0.000 1.890 233 Q HA -0.157 4.183 4.340 -0.001 0.000 0.208 233 Q C 2.070 178.020 176.000 -0.085 0.000 0.982 233 Q CA 1.872 57.636 55.803 -0.064 0.000 0.856 233 Q CB -1.030 27.669 28.738 -0.065 0.000 0.915 233 Q HN 0.276 nan 8.270 nan 0.000 0.427 234 E N 0.076 120.212 120.200 -0.106 0.000 2.233 234 E HA -0.278 4.072 4.350 -0.001 0.000 0.210 234 E C 1.919 178.454 176.600 -0.108 0.000 1.046 234 E CA 1.752 58.051 56.400 -0.168 0.000 0.844 234 E CB -0.708 28.785 29.700 -0.347 0.000 0.741 234 E HN 0.524 nan 8.360 nan 0.000 0.465 235 I N 0.594 121.149 120.570 -0.025 0.000 2.110 235 I HA -0.219 3.951 4.170 -0.001 0.000 0.236 235 I C 2.619 178.716 176.117 -0.034 0.000 1.068 235 I CA 1.314 62.616 61.300 0.004 0.000 1.333 235 I CB -0.595 37.468 38.000 0.106 0.000 1.054 235 I HN -0.064 nan 8.210 nan 0.000 0.402 236 K N 1.365 121.722 120.400 -0.070 0.000 2.304 236 K HA -0.250 4.069 4.320 -0.001 0.000 0.204 236 K C 1.185 177.689 176.600 -0.159 0.000 1.044 236 K CA 2.331 58.483 56.287 -0.226 0.000 0.932 236 K CB -0.101 32.077 32.500 -0.536 0.000 0.735 236 K HN 0.474 nan 8.250 nan 0.000 0.468 237 D N -0.256 120.069 120.400 -0.124 0.000 2.320 237 D HA -0.047 4.593 4.640 -0.001 0.000 0.228 237 D C 1.605 177.855 176.300 -0.083 0.000 0.978 237 D CA 0.758 54.696 54.000 -0.104 0.000 0.905 237 D CB -0.077 40.659 40.800 -0.106 0.000 1.051 237 D HN 0.086 nan 8.370 nan 0.000 0.471 238 I N 0.831 121.348 120.570 -0.088 0.000 2.530 238 I HA -0.168 4.002 4.170 -0.001 0.000 0.257 238 I C 1.724 177.797 176.117 -0.074 0.000 1.179 238 I CA 0.671 61.922 61.300 -0.081 0.000 1.440 238 I CB -0.046 37.898 38.000 -0.093 0.000 1.087 238 I HN 0.004 nan 8.210 nan 0.000 0.440 239 L N -0.515 120.665 121.223 -0.072 0.000 2.046 239 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 239 L C 2.389 179.240 176.870 -0.031 0.000 1.077 239 L CA 1.820 56.633 54.840 -0.045 0.000 0.747 239 L CB -0.612 41.438 42.059 -0.015 0.000 0.896 239 L HN 0.136 nan 8.230 nan 0.000 0.432 240 V N -0.344 119.546 119.914 -0.039 0.000 2.358 240 V HA -0.272 3.848 4.120 -0.001 0.000 0.246 240 V C 2.566 178.643 176.094 -0.028 0.000 1.047 240 V CA 1.917 64.197 62.300 -0.033 0.000 1.035 240 V CB -0.812 30.985 31.823 -0.045 0.000 0.658 240 V HN 0.514 nan 8.190 nan 0.000 0.452 241 K N 0.437 120.817 120.400 -0.034 0.000 2.103 241 K HA -0.192 4.128 4.320 -0.001 0.000 0.207 241 K C 1.572 178.161 176.600 -0.018 0.000 1.048 241 K CA 1.902 58.173 56.287 -0.027 0.000 0.930 241 K CB -0.252 32.229 32.500 -0.031 0.000 0.716 241 K HN 0.510 nan 8.250 nan 0.000 0.444 242 T N 0.381 114.925 114.554 -0.018 0.000 3.317 242 T HA 0.161 4.511 4.350 -0.001 0.000 0.250 242 T C 0.223 174.920 174.700 -0.004 0.000 1.106 242 T CA 0.458 62.554 62.100 -0.008 0.000 0.986 242 T CB 0.103 68.967 68.868 -0.007 0.000 1.010 242 T HN 0.498 nan 8.240 nan 0.000 0.560 243 G N 1.926 110.722 108.800 -0.007 0.000 2.438 243 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.272 243 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.272 243 G C -0.462 174.437 174.900 -0.001 0.000 0.991 243 G CA -0.620 44.477 45.100 -0.004 0.000 1.348 243 G HN 0.536 nan 8.290 nan 0.000 0.483 244 I N 1.225 121.793 120.570 -0.003 0.000 2.560 244 I HA 0.264 4.434 4.170 -0.001 0.000 0.283 244 I C 0.968 177.085 176.117 0.000 0.000 1.115 244 I CA -0.303 60.999 61.300 0.004 0.000 1.066 244 I CB 1.530 39.537 38.000 0.011 0.000 1.221 244 I HN 0.373 nan 8.210 nan 0.000 0.450 245 T N 0.000 114.555 114.554 0.002 0.000 3.816 245 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 245 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 245 T CB 0.000 68.871 68.868 0.006 0.000 0.612 245 T HN 0.000 nan 8.240 nan 0.000 0.658