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 3nby_1_E DATA FIRST_RESID -1 DATA SEQUENCE GSLNELALKL AGLDISQDLN STAAPHPRLS XXXSKYSSLE QSERRRRLLE DATA SEQUENCE LQKSKRLDYV NHARRLAEDD WTGMXXXXXX XXXXXXXXXX XXXKLPKHYA DATA SEQUENCE NQLMLSEWLI DVPSDLGQEW IVVVCPVGKR ALIVASRGST SAYTKSGYCV DATA SEQUENCE NRFSSLLPGG NRXXXXAKDY TILDCIYNEV NQTYYVLDVM CWRGHPFYDC DATA SEQUENCE QTDFRFYWMH SKLPEEEGLG EKTKLNPFKF VGLKNFPCTP ESLCDVLSMD DATA SEQUENCE FPFEVDGLLF YHKQTHYSPG STPLVGWLRP YMVSDVLGVA VXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXH DATA SEQUENCE SPDHPGCLME N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.904 174.900 0.007 0.000 0.946 -1 G CA 0.000 45.103 45.100 0.006 0.000 0.502 0 S N -0.023 115.681 115.700 0.007 0.000 2.593 0 S HA 0.139 4.609 4.470 0.000 0.000 0.235 0 S C 2.138 176.745 174.600 0.011 0.000 1.059 0 S CA 0.624 58.829 58.200 0.008 0.000 0.953 0 S CB 0.418 63.622 63.200 0.007 0.000 0.897 0 S HN 0.722 nan 8.310 nan 0.000 0.507 1 L N 0.937 122.166 121.223 0.011 0.000 2.270 1 L HA 0.294 4.635 4.340 0.000 0.000 0.210 1 L C 1.100 177.979 176.870 0.016 0.000 1.104 1 L CA 1.157 56.004 54.840 0.013 0.000 0.804 1 L CB -0.833 41.232 42.059 0.011 0.000 0.937 1 L HN 0.093 nan 8.230 nan 0.000 0.450 2 N N 0.595 119.304 118.700 0.015 0.000 2.585 2 N HA -0.129 4.611 4.740 0.000 0.000 0.188 2 N C 0.877 176.403 175.510 0.025 0.000 1.102 2 N CA 0.643 53.704 53.050 0.019 0.000 0.920 2 N CB -0.047 38.449 38.487 0.016 0.000 0.963 2 N HN 0.551 nan 8.380 nan 0.000 0.447 3 E N 0.624 120.839 120.200 0.024 0.000 2.427 3 E HA -0.050 4.300 4.350 0.000 0.000 0.196 3 E C 1.669 178.293 176.600 0.039 0.000 1.028 3 E CA 0.486 56.904 56.400 0.029 0.000 0.864 3 E CB 0.093 29.805 29.700 0.021 0.000 0.813 3 E HN 0.526 nan 8.360 nan 0.000 0.514 4 L N 0.061 121.305 121.223 0.034 0.000 2.221 4 L HA 0.195 4.535 4.340 0.000 0.000 0.202 4 L C 2.529 179.422 176.870 0.038 0.000 1.074 4 L CA 0.844 55.706 54.840 0.037 0.000 0.795 4 L CB -0.677 41.397 42.059 0.025 0.000 0.960 4 L HN -0.070 nan 8.230 nan 0.000 0.458 5 A N 0.513 123.351 122.820 0.030 0.000 2.032 5 A HA -0.197 4.123 4.320 0.000 0.000 0.221 5 A C 2.321 179.931 177.584 0.044 0.000 1.165 5 A CA 2.055 54.108 52.037 0.028 0.000 0.645 5 A CB -0.651 18.362 19.000 0.022 0.000 0.807 5 A HN 0.475 nan 8.150 nan 0.000 0.453 6 L N -2.331 118.930 121.223 0.063 0.000 2.416 6 L HA 0.124 4.464 4.340 0.000 0.000 0.216 6 L C 2.127 179.099 176.870 0.170 0.000 1.098 6 L CA 0.671 55.576 54.840 0.108 0.000 0.840 6 L CB -0.118 41.992 42.059 0.086 0.000 0.981 6 L HN 0.096 nan 8.230 nan 0.000 0.462 7 K N 0.086 120.557 120.400 0.118 0.000 2.103 7 K HA -0.098 4.222 4.320 0.000 0.000 0.204 7 K C 1.984 178.624 176.600 0.068 0.000 1.052 7 K CA 1.383 57.748 56.287 0.131 0.000 0.945 7 K CB -0.033 32.515 32.500 0.080 0.000 0.722 7 K HN 0.322 nan 8.250 nan 0.000 0.443 8 L N 0.377 121.614 121.223 0.023 0.000 2.202 8 L HA 0.073 4.413 4.340 0.000 0.000 0.205 8 L C 2.141 178.970 176.870 -0.070 0.000 1.083 8 L CA 1.183 56.010 54.840 -0.021 0.000 0.790 8 L CB -0.330 41.724 42.059 -0.007 0.000 0.942 8 L HN 0.051 nan 8.230 nan 0.000 0.452 9 A N -0.021 122.768 122.820 -0.052 0.000 2.023 9 A HA -0.272 4.048 4.320 0.000 0.000 0.223 9 A C 2.073 179.481 177.584 -0.292 0.000 1.180 9 A CA 1.959 53.940 52.037 -0.094 0.000 0.659 9 A CB -1.547 17.445 19.000 -0.013 0.000 0.817 9 A HN 0.554 nan 8.150 nan 0.000 0.466 10 G N -1.763 106.746 108.800 -0.485 0.000 3.141 10 G HA2 0.364 4.324 3.960 0.000 0.000 0.218 10 G HA3 0.364 4.324 3.960 0.000 0.000 0.218 10 G C 0.319 174.876 174.900 -0.573 0.000 1.170 10 G CA 0.018 44.391 45.100 -1.212 0.000 0.769 10 G HN 0.432 nan 8.290 nan 0.000 0.546 11 L N 2.120 123.179 121.223 -0.273 0.000 2.530 11 L HA 0.321 4.661 4.340 0.000 0.000 0.273 11 L C -1.000 175.787 176.870 -0.138 0.000 1.141 11 L CA -0.250 54.504 54.840 -0.143 0.000 0.905 11 L CB -0.007 42.003 42.059 -0.082 0.000 1.202 11 L HN 0.012 nan 8.230 nan 0.000 0.473 12 D N 5.327 125.666 120.400 -0.102 0.000 2.581 12 D HA 0.397 5.037 4.640 0.000 0.000 0.232 12 D C 0.664 176.946 176.300 -0.029 0.000 1.143 12 D CA -0.289 53.672 54.000 -0.066 0.000 0.881 12 D CB 2.110 42.870 40.800 -0.067 0.000 1.500 12 D HN 0.481 nan 8.370 nan 0.000 0.458 13 I N -1.969 118.591 120.570 -0.017 0.000 4.624 13 I HA -0.013 4.157 4.170 0.000 0.000 0.327 13 I C 1.314 177.431 176.117 -0.000 0.000 1.295 13 I CA -0.103 61.193 61.300 -0.007 0.000 1.267 13 I CB 0.143 38.138 38.000 -0.008 0.000 1.249 13 I HN 0.073 nan 8.210 nan 0.000 0.440 14 S N 0.200 115.902 115.700 0.002 0.000 2.497 14 S HA 0.086 4.556 4.470 0.000 0.000 0.218 14 S C 1.041 175.649 174.600 0.014 0.000 1.023 14 S CA -0.141 58.064 58.200 0.007 0.000 0.913 14 S CB 0.198 63.402 63.200 0.007 0.000 0.800 14 S HN 0.368 nan 8.310 nan 0.000 0.505 15 Q N 1.115 120.927 119.800 0.019 0.000 2.426 15 Q HA -0.168 4.172 4.340 0.000 0.000 0.254 15 Q C -1.278 174.741 176.000 0.032 0.000 1.017 15 Q CA 0.841 56.662 55.803 0.030 0.000 1.083 15 Q CB -1.284 27.472 28.738 0.030 0.000 1.552 15 Q HN 0.576 nan 8.270 nan 0.000 0.532 16 D N 0.747 121.165 120.400 0.030 0.000 2.371 16 D HA 0.157 4.797 4.640 0.000 0.000 0.256 16 D C 0.500 176.830 176.300 0.049 0.000 1.193 16 D CA 0.060 54.081 54.000 0.034 0.000 0.881 16 D CB 0.566 41.382 40.800 0.027 0.000 1.143 16 D HN 0.226 nan 8.370 nan 0.000 0.473 17 L N 2.237 123.493 121.223 0.054 0.000 2.473 17 L HA -0.005 4.335 4.340 0.000 0.000 0.268 17 L C 1.016 177.939 176.870 0.089 0.000 1.215 17 L CA -0.169 54.712 54.840 0.069 0.000 0.823 17 L CB -0.112 41.985 42.059 0.064 0.000 1.099 17 L HN 0.433 nan 8.230 nan 0.000 0.483 18 N N 0.074 118.841 118.700 0.112 0.000 2.696 18 N HA -0.227 4.513 4.740 0.000 0.000 0.254 18 N C -0.029 175.600 175.510 0.198 0.000 0.988 18 N CA 0.575 53.725 53.050 0.167 0.000 0.775 18 N CB -0.764 37.827 38.487 0.173 0.000 0.933 18 N HN 0.596 nan 8.380 nan 0.000 0.539 19 S N -0.316 115.472 115.700 0.145 0.000 2.553 19 S HA -0.022 4.448 4.470 0.000 0.000 0.293 19 S C 1.559 176.267 174.600 0.180 0.000 1.296 19 S CA 0.595 58.861 58.200 0.111 0.000 1.046 19 S CB 0.453 63.701 63.200 0.080 0.000 0.810 19 S HN 0.438 nan 8.310 nan 0.000 0.505 20 T N 2.142 116.689 114.554 -0.013 0.000 3.144 20 T HA 0.396 4.747 4.350 0.000 0.000 0.249 20 T C 1.566 176.271 174.700 0.009 0.000 1.089 20 T CA 0.259 62.270 62.100 -0.148 0.000 0.989 20 T CB -0.065 68.445 68.868 -0.597 0.000 0.992 20 T HN 0.647 nan 8.240 nan 0.000 0.540 21 A N 1.913 124.761 122.820 0.047 0.000 1.858 21 A HA 0.532 4.852 4.320 0.000 0.000 0.216 21 A C 1.653 179.318 177.584 0.136 0.000 1.190 21 A CA 0.935 53.006 52.037 0.057 0.000 0.617 21 A CB -1.052 17.969 19.000 0.035 0.000 0.827 21 A HN 0.808 nan 8.150 nan 0.000 0.443 22 A N -0.444 122.485 122.820 0.182 0.000 2.264 22 A HA 0.622 4.942 4.320 0.000 0.000 0.304 22 A C -2.527 175.257 177.584 0.333 0.000 1.100 22 A CA -1.590 50.565 52.037 0.197 0.000 0.839 22 A CB -0.134 18.943 19.000 0.128 0.000 1.121 22 A HN 0.244 nan 8.150 nan 0.000 0.496 23 P HA 0.085 nan 4.420 nan 0.000 0.272 23 P C -0.330 176.917 177.300 -0.089 0.000 1.230 23 P CA -0.068 63.136 63.100 0.174 0.000 0.788 23 P CB 0.226 31.990 31.700 0.106 0.000 0.949 24 H N 3.260 121.941 119.070 -0.648 0.000 3.167 24 H HA -0.036 4.520 4.556 0.000 0.000 0.306 24 H C -1.446 173.610 175.328 -0.453 0.000 0.965 24 H CA -1.325 54.090 56.048 -1.056 0.000 1.408 24 H CB -0.239 28.831 29.762 -1.154 0.000 1.406 24 H HN 0.190 nan 8.280 nan 0.000 0.576 25 P HA -0.109 nan 4.420 nan 0.000 0.315 25 P C 0.000 177.290 177.300 -0.017 0.000 1.496 25 P CA 0.955 64.086 63.100 0.051 0.000 0.738 25 P CB -0.330 31.427 31.700 0.095 0.000 1.575 26 R N -3.089 117.346 120.500 -0.108 0.000 2.468 26 R HA 0.227 4.567 4.340 0.000 0.000 0.352 26 R C 0.897 177.118 176.300 -0.132 0.000 0.858 26 R CA -0.341 55.674 56.100 -0.143 0.000 1.108 26 R CB -0.520 29.644 30.300 -0.226 0.000 1.741 26 R HN 0.074 nan 8.270 nan 0.000 0.504 27 L N 0.727 121.884 121.223 -0.110 0.000 2.307 27 L HA 0.196 4.536 4.340 0.000 0.000 0.211 27 L C 1.093 177.942 176.870 -0.035 0.000 1.099 27 L CA 0.549 55.348 54.840 -0.069 0.000 0.816 27 L CB 0.395 42.422 42.059 -0.054 0.000 0.952 27 L HN 0.264 nan 8.230 nan 0.000 0.455 33 K N 1.231 121.698 120.400 0.112 0.000 2.522 33 K HA 0.621 4.941 4.320 0.000 0.000 0.258 33 K C 0.745 177.522 176.600 0.295 0.000 0.981 33 K CA -0.058 56.358 56.287 0.213 0.000 1.491 33 K CB -0.428 32.176 32.500 0.173 0.000 2.722 33 K HN 0.691 nan 8.250 nan 0.000 0.934 34 Y N -0.824 119.488 120.300 0.020 0.000 2.389 34 Y HA 0.205 4.755 4.550 0.000 0.000 0.292 34 Y C 0.406 176.318 175.900 0.020 0.000 1.117 34 Y CA 0.032 58.143 58.100 0.018 0.000 1.195 34 Y CB 0.770 39.240 38.460 0.017 0.000 1.076 34 Y HN 0.071 nan 8.280 nan 0.000 0.548 35 S N 0.311 116.132 115.700 0.203 0.000 2.128 35 S HA 0.334 4.804 4.470 0.000 0.000 0.157 35 S C -0.722 173.935 174.600 0.095 0.000 1.650 35 S CA -0.471 57.802 58.200 0.122 0.000 1.269 35 S CB 0.994 64.255 63.200 0.101 0.000 1.227 35 S HN 0.159 nan 8.310 nan 0.000 0.405 36 S N 1.759 117.511 115.700 0.088 0.000 2.586 36 S HA 0.639 5.109 4.470 0.000 0.000 0.296 36 S C -1.688 172.951 174.600 0.065 0.000 1.120 36 S CA -0.516 57.731 58.200 0.079 0.000 0.927 36 S CB 0.323 63.575 63.200 0.087 0.000 1.114 36 S HN 0.209 nan 8.310 nan 0.000 0.453 37 L N 2.756 124.013 121.223 0.057 0.000 2.235 37 L HA 0.651 4.991 4.340 0.000 0.000 0.260 37 L C -0.159 176.736 176.870 0.041 0.000 1.025 37 L CA -0.581 54.285 54.840 0.043 0.000 0.836 37 L CB 1.193 43.272 42.059 0.034 0.000 1.395 37 L HN 0.719 nan 8.230 nan 0.000 0.443 38 E N 2.122 122.339 120.200 0.029 0.000 1.993 38 E HA 0.306 4.656 4.350 0.000 0.000 0.271 38 E C -0.556 176.056 176.600 0.020 0.000 1.008 38 E CA 0.024 56.438 56.400 0.023 0.000 0.814 38 E CB 0.378 30.085 29.700 0.011 0.000 1.098 38 E HN 0.436 nan 8.360 nan 0.000 0.407 39 Q N 1.555 121.371 119.800 0.026 0.000 1.689 39 Q HA 0.041 4.381 4.340 0.000 0.000 0.164 39 Q C 0.076 176.093 176.000 0.029 0.000 0.800 39 Q CA 0.008 55.824 55.803 0.023 0.000 0.795 39 Q CB -0.910 27.842 28.738 0.023 0.000 1.246 39 Q HN 0.254 nan 8.270 nan 0.000 0.364 40 S N 1.587 117.306 115.700 0.032 0.000 2.381 40 S HA -0.222 4.248 4.470 0.000 0.000 0.230 40 S C 1.427 176.050 174.600 0.038 0.000 1.052 40 S CA 2.217 60.442 58.200 0.041 0.000 1.068 40 S CB 0.010 63.229 63.200 0.032 0.000 0.918 40 S HN 0.591 nan 8.310 nan 0.000 0.448 41 E N 0.339 120.551 120.200 0.019 0.000 2.058 41 E HA -0.147 4.203 4.350 0.000 0.000 0.194 41 E C 2.478 179.092 176.600 0.024 0.000 0.997 41 E CA 0.729 57.142 56.400 0.021 0.000 0.801 41 E CB -0.070 29.633 29.700 0.004 0.000 0.746 41 E HN 0.177 nan 8.360 nan 0.000 0.450 42 R N 0.910 121.422 120.500 0.020 0.000 2.132 42 R HA -0.170 4.170 4.340 0.000 0.000 0.233 42 R C 2.294 178.606 176.300 0.019 0.000 1.125 42 R CA 1.709 57.820 56.100 0.018 0.000 0.914 42 R CB -0.893 29.417 30.300 0.017 0.000 0.845 42 R HN 0.164 nan 8.270 nan 0.000 0.431 43 R N 0.268 120.783 120.500 0.025 0.000 2.091 43 R HA -0.071 4.269 4.340 0.000 0.000 0.238 43 R C 2.448 178.761 176.300 0.022 0.000 1.136 43 R CA 1.550 57.665 56.100 0.025 0.000 0.959 43 R CB -0.404 29.916 30.300 0.033 0.000 0.856 43 R HN 0.280 nan 8.270 nan 0.000 0.437 44 R N 0.183 120.701 120.500 0.031 0.000 2.133 44 R HA -0.246 4.095 4.340 0.000 0.000 0.245 44 R C 2.422 178.711 176.300 -0.019 0.000 1.137 44 R CA 2.003 58.113 56.100 0.016 0.000 0.947 44 R CB -0.507 29.814 30.300 0.035 0.000 0.865 44 R HN 0.239 nan 8.270 nan 0.000 0.437 45 R N 0.747 121.239 120.500 -0.013 0.000 2.073 45 R HA -0.154 4.186 4.340 0.000 0.000 0.234 45 R C 2.349 178.645 176.300 -0.008 0.000 1.134 45 R CA 1.419 57.510 56.100 -0.015 0.000 0.952 45 R CB -0.336 29.965 30.300 0.002 0.000 0.850 45 R HN 0.142 nan 8.270 nan 0.000 0.433 46 L N 1.343 122.565 121.223 -0.001 0.000 2.017 46 L HA -0.170 4.170 4.340 0.000 0.000 0.208 46 L C 2.268 179.134 176.870 -0.007 0.000 1.073 46 L CA 1.498 56.337 54.840 -0.001 0.000 0.745 46 L CB -0.513 41.548 42.059 0.004 0.000 0.894 46 L HN 0.244 nan 8.230 nan 0.000 0.432 47 L N -0.392 120.828 121.223 -0.005 0.000 1.991 47 L HA -0.320 4.020 4.340 0.000 0.000 0.221 47 L C 2.681 179.533 176.870 -0.030 0.000 1.079 47 L CA 2.383 57.217 54.840 -0.009 0.000 0.778 47 L CB -0.791 41.269 42.059 0.002 0.000 0.893 47 L HN 0.517 nan 8.230 nan 0.000 0.437 48 E N -0.604 119.572 120.200 -0.040 0.000 2.072 48 E HA -0.235 4.115 4.350 0.000 0.000 0.190 48 E C 2.271 178.832 176.600 -0.066 0.000 0.982 48 E CA 0.641 56.998 56.400 -0.072 0.000 0.803 48 E CB -0.506 29.170 29.700 -0.040 0.000 0.755 48 E HN 0.227 nan 8.360 nan 0.000 0.453 49 L N 1.886 123.091 121.223 -0.031 0.000 2.034 49 L HA -0.282 4.058 4.340 0.000 0.000 0.217 49 L C 2.509 179.364 176.870 -0.024 0.000 1.077 49 L CA 2.043 56.872 54.840 -0.018 0.000 0.769 49 L CB -1.145 40.910 42.059 -0.007 0.000 0.890 49 L HN 0.145 nan 8.230 nan 0.000 0.435 50 Q N 0.154 119.939 119.800 -0.024 0.000 2.248 50 Q HA -0.176 4.164 4.340 0.000 0.000 0.208 50 Q C 0.747 176.733 176.000 -0.024 0.000 0.984 50 Q CA 1.170 56.962 55.803 -0.018 0.000 0.875 50 Q CB -0.262 28.469 28.738 -0.012 0.000 0.910 50 Q HN 0.403 nan 8.270 nan 0.000 0.433 51 K N 1.276 121.634 120.400 -0.069 0.000 1.925 51 K HA 0.010 4.330 4.320 0.000 0.000 0.216 51 K C -0.687 175.906 176.600 -0.012 0.000 1.159 51 K CA 0.386 56.615 56.287 -0.096 0.000 1.219 51 K CB -0.613 31.666 32.500 -0.369 0.000 1.143 51 K HN 0.121 nan 8.250 nan 0.000 0.258 52 S N 1.776 117.490 115.700 0.024 0.000 2.542 52 S HA 0.145 4.615 4.470 0.000 0.000 0.245 52 S C -0.293 174.344 174.600 0.062 0.000 1.325 52 S CA -1.158 57.069 58.200 0.045 0.000 1.176 52 S CB 0.966 64.180 63.200 0.024 0.000 1.045 52 S HN 0.464 nan 8.310 nan 0.000 0.481 53 K N 2.339 122.803 120.400 0.107 0.000 2.378 53 K HA -0.180 4.140 4.320 0.000 0.000 0.250 53 K C 0.410 177.038 176.600 0.047 0.000 1.125 53 K CA 0.639 56.995 56.287 0.116 0.000 1.192 53 K CB 0.174 32.750 32.500 0.126 0.000 0.751 53 K HN 0.708 nan 8.250 nan 0.000 0.502 54 R N 3.558 124.066 120.500 0.014 0.000 2.437 54 R HA 0.211 4.552 4.340 0.000 0.000 0.257 54 R C -0.305 175.949 176.300 -0.077 0.000 0.927 54 R CA -0.165 55.919 56.100 -0.026 0.000 1.078 54 R CB 0.309 30.592 30.300 -0.029 0.000 1.161 54 R HN 0.400 nan 8.270 nan 0.000 0.529 55 L N -0.442 120.705 121.223 -0.126 0.000 2.341 55 L HA 0.370 4.710 4.340 0.000 0.000 0.267 55 L C -0.256 176.499 176.870 -0.191 0.000 1.009 55 L CA -0.945 53.737 54.840 -0.263 0.000 0.819 55 L CB 1.744 43.429 42.059 -0.623 0.000 1.323 55 L HN -0.220 nan 8.230 nan 0.000 0.425 56 D N -0.071 120.229 120.400 -0.166 0.000 2.896 56 D HA 0.098 4.738 4.640 0.000 0.000 0.240 56 D C 0.861 177.156 176.300 -0.009 0.000 1.193 56 D CA -0.083 53.887 54.000 -0.050 0.000 0.983 56 D CB 0.076 40.863 40.800 -0.022 0.000 1.074 56 D HN 0.344 nan 8.370 nan 0.000 0.496 57 Y N 0.140 120.446 120.300 0.009 0.000 2.228 57 Y HA -0.265 4.285 4.550 0.000 0.000 0.285 57 Y C 2.348 178.332 175.900 0.141 0.000 1.178 57 Y CA 0.827 58.933 58.100 0.009 0.000 1.202 57 Y CB -0.391 38.095 38.460 0.043 0.000 0.974 57 Y HN 0.170 nan 8.280 nan 0.000 0.527 58 V N 0.214 120.287 119.914 0.264 0.000 2.295 58 V HA -0.330 3.790 4.120 0.000 0.000 0.246 58 V C 2.299 178.487 176.094 0.157 0.000 1.049 58 V CA 2.103 64.529 62.300 0.209 0.000 1.024 58 V CB -0.795 31.108 31.823 0.134 0.000 0.648 58 V HN 0.429 nan 8.190 nan 0.000 0.447 59 N N -0.329 118.429 118.700 0.098 0.000 2.094 59 N HA -0.249 4.491 4.740 0.000 0.000 0.191 59 N C 1.943 177.464 175.510 0.017 0.000 1.023 59 N CA 2.031 55.100 53.050 0.033 0.000 0.857 59 N CB -0.443 38.052 38.487 0.013 0.000 1.013 59 N HN 0.642 nan 8.380 nan 0.000 0.426 60 H N -0.132 118.935 119.070 -0.004 0.000 2.267 60 H HA -0.104 4.452 4.556 0.000 0.000 0.297 60 H C 1.752 177.082 175.328 0.003 0.000 1.080 60 H CA 1.949 57.994 56.048 -0.004 0.000 1.278 60 H CB -0.366 29.400 29.762 0.006 0.000 1.365 60 H HN 0.350 nan 8.280 nan 0.000 0.489 61 A N 1.559 124.519 122.820 0.233 0.000 1.940 61 A HA -0.277 4.043 4.320 0.000 0.000 0.221 61 A C 2.546 179.905 177.584 -0.374 0.000 1.190 61 A CA 2.041 54.176 52.037 0.162 0.000 0.647 61 A CB -0.827 18.447 19.000 0.457 0.000 0.821 61 A HN 0.472 nan 8.150 nan 0.000 0.457 62 R N -0.655 119.636 120.500 -0.349 0.000 2.070 62 R HA -0.142 4.198 4.340 0.000 0.000 0.232 62 R C 2.528 178.484 176.300 -0.573 0.000 1.138 62 R CA 1.568 57.342 56.100 -0.544 0.000 0.936 62 R CB -0.333 29.826 30.300 -0.235 0.000 0.839 62 R HN 0.584 nan 8.270 nan 0.000 0.429 63 R N 0.393 120.547 120.500 -0.575 0.000 2.097 63 R HA -0.206 4.134 4.340 0.000 0.000 0.236 63 R C 2.404 178.077 176.300 -1.045 0.000 1.135 63 R CA 1.641 57.181 56.100 -0.934 0.000 0.934 63 R CB -0.923 28.692 30.300 -1.142 0.000 0.846 63 R HN 0.185 nan 8.270 nan 0.000 0.431 64 L N 0.961 121.729 121.223 -0.759 0.000 2.030 64 L HA -0.248 4.092 4.340 0.000 0.000 0.222 64 L C 2.197 179.013 176.870 -0.090 0.000 1.082 64 L CA 2.302 57.011 54.840 -0.219 0.000 0.785 64 L CB -0.854 41.206 42.059 0.001 0.000 0.895 64 L HN 0.279 nan 8.230 nan 0.000 0.439 65 A N -2.282 120.359 122.820 -0.298 0.000 2.235 65 A HA -0.026 4.294 4.320 0.000 0.000 0.208 65 A C 1.698 179.162 177.584 -0.199 0.000 1.172 65 A CA 1.216 53.094 52.037 -0.265 0.000 0.786 65 A CB -0.325 18.254 19.000 -0.701 0.000 0.804 65 A HN 0.674 nan 8.150 nan 0.000 0.479 66 E N -2.323 117.732 120.200 -0.242 0.000 2.679 66 E HA 0.083 4.433 4.350 0.000 0.000 0.221 66 E C -0.405 176.081 176.600 -0.190 0.000 0.928 66 E CA 0.331 56.613 56.400 -0.197 0.000 1.296 66 E CB 0.542 30.094 29.700 -0.247 0.000 1.235 66 E HN 0.434 nan 8.360 nan 0.000 0.622 67 D N 1.592 121.829 120.400 -0.270 0.000 3.017 67 D HA -0.149 4.491 4.640 0.000 0.000 0.220 67 D C -0.910 175.115 176.300 -0.458 0.000 1.141 67 D CA 0.822 54.703 54.000 -0.198 0.000 0.848 67 D CB -0.346 40.534 40.800 0.133 0.000 1.102 67 D HN 0.168 nan 8.370 nan 0.000 0.427 68 D N 0.180 120.080 120.400 -0.834 0.000 2.349 68 D HA 0.397 5.037 4.640 0.000 0.000 0.232 68 D C -0.920 174.867 176.300 -0.856 0.000 1.071 68 D CA -0.373 53.262 54.000 -0.608 0.000 0.832 68 D CB 0.457 41.024 40.800 -0.388 0.000 1.086 68 D HN 0.197 nan 8.370 nan 0.000 0.504 69 W N 2.798 124.004 121.300 -0.156 0.000 2.521 69 W HA 0.243 4.903 4.660 0.000 0.000 0.310 69 W C -0.137 176.310 176.519 -0.119 0.000 1.000 69 W CA -0.957 56.275 57.345 -0.188 0.000 1.353 69 W CB 1.498 30.770 29.460 -0.314 0.000 1.276 69 W HN 0.115 nan 8.180 nan 0.000 0.417 70 T N 1.649 116.238 114.554 0.058 0.000 2.934 70 T HA 0.518 4.868 4.350 0.000 0.000 0.328 70 T C 0.883 175.598 174.700 0.025 0.000 1.068 70 T CA 0.653 62.773 62.100 0.033 0.000 1.018 70 T CB 0.221 69.089 68.868 -0.001 0.000 1.009 70 T HN 1.073 nan 8.240 nan 0.000 0.471 71 G N 5.575 114.392 108.800 0.028 0.000 3.329 71 G HA2 -0.270 3.690 3.960 0.000 0.000 0.220 71 G HA3 -0.270 3.690 3.960 0.000 0.000 0.220 71 G C 0.498 175.410 174.900 0.020 0.000 1.358 71 G CA 0.365 45.475 45.100 0.017 0.000 0.856 71 G HN 0.763 nan 8.290 nan 0.000 0.551 93 L N 2.376 123.507 121.223 -0.153 0.000 2.317 93 L HA 0.427 4.767 4.340 0.000 0.000 0.281 93 L C -2.069 174.775 176.870 -0.042 0.000 1.024 93 L CA -1.991 52.716 54.840 -0.223 0.000 0.810 93 L CB 1.504 43.204 42.059 -0.598 0.000 1.240 93 L HN 0.265 nan 8.230 nan 0.000 0.427 94 P HA 0.009 nan 4.420 nan 0.000 0.257 94 P C -0.292 176.949 177.300 -0.099 0.000 1.189 94 P CA 0.116 63.209 63.100 -0.013 0.000 0.780 94 P CB 0.215 31.933 31.700 0.030 0.000 0.772 95 K N 1.748 121.962 120.400 -0.310 0.000 2.551 95 K HA 0.007 4.327 4.320 0.000 0.000 0.192 95 K C 0.730 176.177 176.600 -1.922 0.000 1.027 95 K CA 0.422 56.226 56.287 -0.805 0.000 1.059 95 K CB -0.104 32.068 32.500 -0.547 0.000 0.831 95 K HN 0.618 nan 8.250 nan 0.000 0.508 96 H N -2.036 116.388 119.070 -1.076 0.000 3.681 96 H HA 0.109 4.665 4.556 0.000 0.000 0.332 96 H C 0.140 175.105 175.328 -0.605 0.000 1.668 96 H CA -0.649 54.707 56.048 -1.153 0.000 1.170 96 H CB 0.152 29.452 29.762 -0.770 0.000 1.645 96 H HN -0.147 nan 8.280 nan 0.000 0.703 97 Y N 0.045 120.262 120.300 -0.139 0.000 2.561 97 Y HA 0.256 4.806 4.550 0.000 0.000 0.291 97 Y C 1.300 177.137 175.900 -0.104 0.000 1.141 97 Y CA 0.484 58.436 58.100 -0.247 0.000 1.303 97 Y CB 0.068 38.040 38.460 -0.814 0.000 1.015 97 Y HN 0.345 nan 8.280 nan 0.000 0.547 98 A N 0.309 123.162 122.820 0.055 0.000 2.331 98 A HA 0.429 4.749 4.320 0.000 0.000 0.283 98 A C 0.272 177.896 177.584 0.067 0.000 1.142 98 A CA -0.475 51.606 52.037 0.074 0.000 0.812 98 A CB -0.389 18.640 19.000 0.048 0.000 1.074 98 A HN 0.589 nan 8.150 nan 0.000 0.497 99 N N 0.912 119.666 118.700 0.091 0.000 2.726 99 N HA -0.131 4.609 4.740 0.000 0.000 0.253 99 N C 0.337 175.923 175.510 0.126 0.000 1.059 99 N CA 0.747 53.849 53.050 0.088 0.000 0.701 99 N CB -0.283 38.232 38.487 0.048 0.000 0.899 99 N HN 0.702 nan 8.380 nan 0.000 0.548 100 Q N -0.508 119.407 119.800 0.192 0.000 2.316 100 Q HA 0.254 4.594 4.340 0.000 0.000 0.235 100 Q C 0.451 176.661 176.000 0.349 0.000 0.863 100 Q CA 0.338 56.313 55.803 0.287 0.000 0.939 100 Q CB 0.759 29.697 28.738 0.333 0.000 1.108 100 Q HN 0.540 nan 8.270 nan 0.000 0.522 101 L N 1.077 122.464 121.223 0.274 0.000 2.395 101 L HA 0.362 4.702 4.340 0.000 0.000 0.269 101 L C 0.336 177.300 176.870 0.157 0.000 1.133 101 L CA -0.329 54.686 54.840 0.292 0.000 0.812 101 L CB 0.658 42.852 42.059 0.226 0.000 1.125 101 L HN 0.064 nan 8.230 nan 0.000 0.452 102 M N 3.278 122.908 119.600 0.049 0.000 2.084 102 M HA 0.355 4.835 4.480 0.000 0.000 0.351 102 M C -1.239 175.045 176.300 -0.025 0.000 1.240 102 M CA -0.495 54.698 55.300 -0.179 0.000 1.083 102 M CB 0.631 32.796 32.600 -0.725 0.000 1.593 102 M HN 0.351 nan 8.290 nan 0.000 0.463 103 L N 4.031 125.237 121.223 -0.028 0.000 2.325 103 L HA 0.518 4.858 4.340 0.000 0.000 0.278 103 L C 0.044 176.881 176.870 -0.055 0.000 1.023 103 L CA -0.305 54.509 54.840 -0.043 0.000 0.811 103 L CB 2.068 44.096 42.059 -0.050 0.000 1.249 103 L HN 0.714 nan 8.230 nan 0.000 0.431 104 S N 0.493 116.130 115.700 -0.105 0.000 2.545 104 S HA 0.415 4.885 4.470 0.000 0.000 0.275 104 S C -0.268 174.283 174.600 -0.081 0.000 1.299 104 S CA -0.919 57.232 58.200 -0.080 0.000 1.048 104 S CB 0.706 63.854 63.200 -0.086 0.000 0.938 104 S HN 0.549 nan 8.310 nan 0.000 0.496 105 E N 1.232 121.436 120.200 0.008 0.000 2.313 105 E HA 0.128 4.478 4.350 0.000 0.000 0.272 105 E C -0.660 176.001 176.600 0.101 0.000 1.038 105 E CA -0.567 55.862 56.400 0.048 0.000 0.863 105 E CB 0.674 30.429 29.700 0.092 0.000 1.060 105 E HN 0.716 nan 8.360 nan 0.000 0.402 106 W N 2.281 123.614 121.300 0.054 0.000 2.480 106 W HA -0.106 4.554 4.660 0.000 0.000 0.337 106 W C 0.367 176.860 176.519 -0.043 0.000 1.201 106 W CA -0.108 57.228 57.345 -0.015 0.000 1.309 106 W CB 0.190 29.501 29.460 -0.248 0.000 1.168 106 W HN 0.337 nan 8.180 nan 0.000 0.566 107 L N 7.672 129.054 121.223 0.264 0.000 2.325 107 L HA 0.180 4.520 4.340 0.000 0.000 0.284 107 L C 0.341 177.257 176.870 0.076 0.000 1.089 107 L CA 0.373 55.269 54.840 0.093 0.000 0.836 107 L CB -0.224 41.799 42.059 -0.059 0.000 1.184 107 L HN 0.491 nan 8.230 nan 0.000 0.444 108 I N 0.813 121.418 120.570 0.059 0.000 3.744 108 I HA 0.233 4.403 4.170 0.000 0.000 0.240 108 I C 0.027 176.140 176.117 -0.006 0.000 1.096 108 I CA -0.325 61.028 61.300 0.088 0.000 1.558 108 I CB -0.424 37.653 38.000 0.129 0.000 1.531 108 I HN 0.369 nan 8.210 nan 0.000 0.459 109 D N 3.487 123.872 120.400 -0.025 0.000 2.380 109 D HA 0.109 4.749 4.640 0.000 0.000 0.270 109 D C 0.037 176.248 176.300 -0.147 0.000 1.363 109 D CA 0.206 54.168 54.000 -0.063 0.000 1.057 109 D CB 0.321 41.097 40.800 -0.040 0.000 1.096 109 D HN 0.037 nan 8.370 nan 0.000 0.524 110 V N 4.790 124.606 119.914 -0.164 0.000 2.441 110 V HA 0.088 4.208 4.120 0.000 0.000 0.279 110 V C -2.123 173.827 176.094 -0.240 0.000 0.990 110 V CA -1.338 60.813 62.300 -0.248 0.000 1.116 110 V CB 0.188 31.893 31.823 -0.197 0.000 0.977 110 V HN 0.357 nan 8.190 nan 0.000 0.470 111 P HA 0.148 nan 4.420 nan 0.000 0.265 111 P C 0.995 178.216 177.300 -0.132 0.000 1.193 111 P CA 0.305 63.247 63.100 -0.264 0.000 0.765 111 P CB 0.737 32.137 31.700 -0.501 0.000 0.823 112 S N 1.893 117.567 115.700 -0.044 0.000 2.368 112 S HA -0.225 4.245 4.470 0.000 0.000 0.226 112 S C 0.929 175.547 174.600 0.030 0.000 1.044 112 S CA 1.831 60.031 58.200 -0.001 0.000 1.062 112 S CB -0.937 62.278 63.200 0.025 0.000 0.931 112 S HN 0.677 nan 8.310 nan 0.000 0.440 113 D N 0.833 121.287 120.400 0.089 0.000 3.168 113 D HA 0.270 4.910 4.640 0.000 0.000 0.255 113 D C 0.667 177.111 176.300 0.240 0.000 1.314 113 D CA -0.393 53.706 54.000 0.165 0.000 0.900 113 D CB 0.166 41.099 40.800 0.222 0.000 1.072 113 D HN 0.231 nan 8.370 nan 0.000 0.487 114 L N 0.488 121.775 121.223 0.107 0.000 2.313 114 L HA 0.227 4.567 4.340 0.000 0.000 0.214 114 L C 2.221 179.225 176.870 0.222 0.000 1.119 114 L CA 1.020 55.929 54.840 0.114 0.000 0.809 114 L CB -0.261 41.736 42.059 -0.104 0.000 0.933 114 L HN 0.318 nan 8.230 nan 0.000 0.449 115 G N -0.196 108.703 108.800 0.164 0.000 2.446 115 G HA2 -0.293 3.667 3.960 0.000 0.000 0.217 115 G HA3 -0.293 3.667 3.960 0.000 0.000 0.217 115 G C 1.098 176.105 174.900 0.178 0.000 1.168 115 G CA 0.992 46.182 45.100 0.150 0.000 0.771 115 G HN 0.622 nan 8.290 nan 0.000 0.551 116 Q N -1.451 118.462 119.800 0.188 0.000 2.084 116 Q HA 0.505 4.845 4.340 0.000 0.000 0.230 116 Q C 0.674 176.769 176.000 0.158 0.000 0.806 116 Q CA -0.052 55.845 55.803 0.156 0.000 1.083 116 Q CB 0.854 29.659 28.738 0.111 0.000 1.208 116 Q HN 0.295 nan 8.270 nan 0.000 0.462 117 E N -0.291 120.060 120.200 0.252 0.000 2.676 117 E HA 0.253 4.604 4.350 0.000 0.000 0.225 117 E C -1.450 175.181 176.600 0.051 0.000 0.944 117 E CA 0.198 56.695 56.400 0.162 0.000 1.156 117 E CB 0.602 30.475 29.700 0.289 0.000 1.117 117 E HN 0.349 nan 8.360 nan 0.000 0.523 118 W N 1.076 122.470 121.300 0.157 0.000 2.864 118 W HA 0.550 5.210 4.660 0.000 0.000 0.343 118 W C -0.253 176.420 176.519 0.257 0.000 1.109 118 W CA -0.931 56.554 57.345 0.234 0.000 1.192 118 W CB 1.108 30.746 29.460 0.295 0.000 1.426 118 W HN -0.173 nan 8.180 nan 0.000 0.529 119 I N 0.468 121.347 120.570 0.515 0.000 3.042 119 I HA 0.854 5.024 4.170 0.000 0.000 0.310 119 I C -1.706 174.723 176.117 0.519 0.000 1.117 119 I CA -1.393 60.185 61.300 0.464 0.000 1.003 119 I CB 1.477 39.705 38.000 0.380 0.000 1.228 119 I HN 0.288 nan 8.210 nan 0.000 0.443 120 V N 4.337 124.506 119.914 0.424 0.000 2.612 120 V HA 0.530 4.650 4.120 0.000 0.000 0.301 120 V C -1.101 175.189 176.094 0.326 0.000 1.059 120 V CA -0.326 62.112 62.300 0.230 0.000 0.886 120 V CB 1.840 33.679 31.823 0.025 0.000 1.007 120 V HN 0.605 nan 8.190 nan 0.000 0.426 121 V N 7.222 127.273 119.914 0.229 0.000 2.364 121 V HA 0.325 4.445 4.120 0.000 0.000 0.272 121 V C 0.390 176.608 176.094 0.206 0.000 1.036 121 V CA -0.556 61.898 62.300 0.257 0.000 0.880 121 V CB 1.518 33.466 31.823 0.208 0.000 0.991 121 V HN 0.685 nan 8.190 nan 0.000 0.460 122 V N 5.443 125.569 119.914 0.353 0.000 2.324 122 V HA 0.007 4.127 4.120 0.000 0.000 0.244 122 V C 0.605 176.775 176.094 0.127 0.000 1.144 122 V CA -0.262 62.134 62.300 0.159 0.000 1.158 122 V CB -0.766 31.125 31.823 0.114 0.000 1.254 122 V HN 1.053 nan 8.190 nan 0.000 0.492 123 C N 7.569 126.893 119.300 0.039 0.000 2.652 123 C HA 0.422 4.882 4.460 0.000 0.000 0.412 123 C C -1.257 173.566 174.990 -0.278 0.000 1.294 123 C CA -1.142 57.831 59.018 -0.074 0.000 2.127 123 C CB 0.015 27.793 27.740 0.063 0.000 2.691 123 C HN 0.583 nan 8.230 nan 0.000 0.615 124 P HA 0.376 nan 4.420 nan 0.000 0.286 124 P C -0.922 176.142 177.300 -0.393 0.000 1.292 124 P CA -0.340 62.235 63.100 -0.876 0.000 0.842 124 P CB 0.919 31.497 31.700 -1.870 0.000 1.207 125 V N 0.173 119.929 119.914 -0.263 0.000 2.614 125 V HA 0.567 4.687 4.120 0.000 0.000 0.291 125 V C 1.172 177.185 176.094 -0.134 0.000 1.049 125 V CA 1.527 63.749 62.300 -0.130 0.000 1.038 125 V CB -0.155 31.636 31.823 -0.054 0.000 0.980 125 V HN 1.139 nan 8.190 nan 0.000 0.481 126 G N 4.929 113.685 108.800 -0.074 0.000 2.373 126 G HA2 0.135 4.095 3.960 0.000 0.000 0.250 126 G HA3 0.135 4.095 3.960 0.000 0.000 0.250 126 G C -1.343 173.564 174.900 0.012 0.000 1.304 126 G CA -0.890 44.195 45.100 -0.026 0.000 0.948 126 G HN 0.485 nan 8.290 nan 0.000 0.474 127 K N 1.298 121.749 120.400 0.085 0.000 2.339 127 K HA 0.428 4.748 4.320 0.000 0.000 0.264 127 K C 0.226 176.895 176.600 0.115 0.000 0.986 127 K CA -0.819 55.517 56.287 0.082 0.000 0.866 127 K CB 1.967 34.520 32.500 0.088 0.000 1.103 127 K HN 0.387 nan 8.250 nan 0.000 0.441 128 R N 1.143 121.682 120.500 0.064 0.000 2.817 128 R HA 0.200 4.540 4.340 0.000 0.000 0.264 128 R C -0.215 176.174 176.300 0.147 0.000 1.009 128 R CA 0.379 56.538 56.100 0.100 0.000 1.133 128 R CB 0.646 30.974 30.300 0.047 0.000 1.013 128 R HN 0.822 nan 8.270 nan 0.000 0.453 129 A N 2.069 125.003 122.820 0.190 0.000 2.582 129 A HA 0.281 4.601 4.320 0.000 0.000 0.297 129 A C -1.646 176.075 177.584 0.228 0.000 1.059 129 A CA -0.759 51.402 52.037 0.207 0.000 0.705 129 A CB 1.153 20.285 19.000 0.221 0.000 1.279 129 A HN 0.488 nan 8.150 nan 0.000 0.404 130 L N 3.874 125.258 121.223 0.267 0.000 2.268 130 L HA 0.532 4.872 4.340 0.000 0.000 0.289 130 L C -0.550 176.475 176.870 0.259 0.000 1.064 130 L CA -0.338 54.678 54.840 0.293 0.000 0.824 130 L CB 0.274 42.551 42.059 0.363 0.000 1.202 130 L HN 0.539 nan 8.230 nan 0.000 0.433 131 I N 6.682 127.355 120.570 0.173 0.000 2.379 131 I HA 0.162 4.332 4.170 0.000 0.000 0.290 131 I C -0.312 175.878 176.117 0.121 0.000 1.063 131 I CA -0.186 61.176 61.300 0.104 0.000 1.351 131 I CB 0.894 38.943 38.000 0.081 0.000 1.410 131 I HN 0.274 nan 8.210 nan 0.000 0.505 132 V N 6.567 126.557 119.914 0.127 0.000 2.349 132 V HA 0.510 4.630 4.120 0.000 0.000 0.284 132 V C 0.315 176.434 176.094 0.041 0.000 1.014 132 V CA -0.598 61.781 62.300 0.132 0.000 0.826 132 V CB 1.554 33.527 31.823 0.250 0.000 1.009 132 V HN 0.838 nan 8.190 nan 0.000 0.431 133 A N 4.392 127.204 122.820 -0.014 0.000 2.277 133 A HA 0.908 5.228 4.320 0.000 0.000 0.318 133 A C 0.051 177.615 177.584 -0.033 0.000 1.339 133 A CA -0.111 51.873 52.037 -0.089 0.000 0.875 133 A CB 0.929 19.806 19.000 -0.205 0.000 1.158 133 A HN 1.120 nan 8.150 nan 0.000 0.514 134 S N 1.807 117.496 115.700 -0.019 0.000 2.588 134 S HA 0.696 5.166 4.470 0.000 0.000 0.269 134 S C 0.075 174.671 174.600 -0.007 0.000 1.157 134 S CA -0.658 57.554 58.200 0.021 0.000 0.824 134 S CB 0.860 64.093 63.200 0.054 0.000 1.126 134 S HN 0.985 nan 8.310 nan 0.000 0.464 135 R N 0.161 120.660 120.500 -0.001 0.000 3.953 135 R HA -0.169 4.171 4.340 0.000 0.000 0.340 135 R C 1.166 177.453 176.300 -0.022 0.000 1.195 135 R CA 1.143 57.238 56.100 -0.008 0.000 0.929 135 R CB -2.090 28.208 30.300 -0.003 0.000 1.402 135 R HN 2.209 nan 8.270 nan 0.000 0.540 136 G N -1.398 107.379 108.800 -0.039 0.000 2.175 136 G HA2 -0.289 3.671 3.960 0.000 0.000 0.244 136 G HA3 -0.289 3.671 3.960 0.000 0.000 0.244 136 G C -0.057 174.807 174.900 -0.059 0.000 0.982 136 G CA 0.207 45.278 45.100 -0.048 0.000 0.641 136 G HN 0.508 nan 8.290 nan 0.000 0.527 137 S N -1.201 114.460 115.700 -0.065 0.000 2.667 137 S HA 0.886 5.356 4.470 0.000 0.000 0.292 137 S C -0.485 174.039 174.600 -0.127 0.000 1.126 137 S CA 0.489 58.644 58.200 -0.075 0.000 0.881 137 S CB 2.150 65.332 63.200 -0.029 0.000 1.132 137 S HN 0.656 nan 8.310 nan 0.000 0.492 138 T N 1.905 116.354 114.554 -0.174 0.000 2.933 138 T HA 0.716 5.066 4.350 0.000 0.000 0.305 138 T C -1.744 172.974 174.700 0.030 0.000 1.092 138 T CA -0.641 61.298 62.100 -0.269 0.000 1.008 138 T CB 1.594 70.014 68.868 -0.746 0.000 1.102 138 T HN 0.603 nan 8.240 nan 0.000 0.469 139 S N 0.839 116.617 115.700 0.129 0.000 2.543 139 S HA 0.789 5.259 4.470 0.000 0.000 0.271 139 S C -0.890 173.555 174.600 -0.257 0.000 1.148 139 S CA -1.028 57.176 58.200 0.006 0.000 0.914 139 S CB 1.753 64.762 63.200 -0.319 0.000 1.096 139 S HN 1.027 nan 8.310 nan 0.000 0.471 140 A N 1.996 124.553 122.820 -0.438 0.000 2.317 140 A HA 0.857 5.177 4.320 0.000 0.000 0.327 140 A C -1.401 175.907 177.584 -0.461 0.000 1.178 140 A CA -0.549 51.274 52.037 -0.357 0.000 0.817 140 A CB 0.401 19.208 19.000 -0.322 0.000 1.189 140 A HN 0.735 nan 8.150 nan 0.000 0.489 141 Y N 0.017 120.325 120.300 0.013 0.000 2.570 141 Y HA 0.566 5.116 4.550 0.000 0.000 0.345 141 Y C 1.153 177.119 175.900 0.111 0.000 1.014 141 Y CA -0.412 57.726 58.100 0.064 0.000 1.063 141 Y CB 2.200 40.700 38.460 0.065 0.000 1.272 141 Y HN 0.788 nan 8.280 nan 0.000 0.477 142 T N -2.462 112.276 114.554 0.308 0.000 2.852 142 T HA 0.270 4.620 4.350 0.000 0.000 0.281 142 T C 0.694 175.502 174.700 0.180 0.000 0.993 142 T CA -0.984 61.227 62.100 0.186 0.000 0.933 142 T CB 0.781 69.710 68.868 0.101 0.000 1.187 142 T HN 0.594 nan 8.240 nan 0.000 0.559 143 K N 0.722 121.190 120.400 0.113 0.000 2.520 143 K HA -0.018 4.302 4.320 0.000 0.000 0.197 143 K C 0.660 177.322 176.600 0.102 0.000 1.043 143 K CA 0.828 57.176 56.287 0.101 0.000 0.944 143 K CB -0.210 32.321 32.500 0.051 0.000 0.770 143 K HN 0.667 nan 8.250 nan 0.000 0.480 144 S N -0.363 115.408 115.700 0.118 0.000 2.252 144 S HA 0.308 4.778 4.470 0.000 0.000 0.187 144 S C 0.607 175.320 174.600 0.188 0.000 1.587 144 S CA -0.587 57.682 58.200 0.116 0.000 1.215 144 S CB 1.041 64.290 63.200 0.081 0.000 1.085 144 S HN 0.264 nan 8.310 nan 0.000 0.466 145 G N 2.069 110.976 108.800 0.178 0.000 2.306 145 G HA2 -0.287 3.673 3.960 0.000 0.000 0.293 145 G HA3 -0.287 3.673 3.960 0.000 0.000 0.293 145 G C -0.184 174.901 174.900 0.308 0.000 0.764 145 G CA 0.842 46.061 45.100 0.199 0.000 0.883 145 G HN 0.954 nan 8.290 nan 0.000 0.479 146 Y N -0.065 120.372 120.300 0.228 0.000 2.342 146 Y HA 0.491 5.041 4.550 0.000 0.000 0.338 146 Y C 0.444 176.464 175.900 0.199 0.000 0.965 146 Y CA -2.099 56.108 58.100 0.179 0.000 1.159 146 Y CB 0.720 39.233 38.460 0.087 0.000 1.157 146 Y HN 0.195 nan 8.280 nan 0.000 0.486 147 C N 7.065 126.310 119.300 -0.093 0.000 2.629 147 C HA 0.324 4.785 4.460 0.000 0.000 0.410 147 C C 1.037 175.902 174.990 -0.209 0.000 1.339 147 C CA -0.039 58.836 59.018 -0.240 0.000 1.810 147 C CB -1.235 26.327 27.740 -0.297 0.000 2.549 147 C HN 0.864 nan 8.230 nan 0.000 0.589 148 V N 5.122 124.984 119.914 -0.086 0.000 3.612 148 V HA 0.277 4.397 4.120 0.000 0.000 0.268 148 V C 0.554 176.521 176.094 -0.211 0.000 1.365 148 V CA 0.276 62.590 62.300 0.023 0.000 1.044 148 V CB -0.893 30.968 31.823 0.063 0.000 0.820 148 V HN 0.899 nan 8.190 nan 0.000 0.444 149 N N -0.078 118.391 118.700 -0.384 0.000 2.598 149 N HA 0.516 5.257 4.740 0.000 0.000 0.263 149 N C -1.346 173.857 175.510 -0.512 0.000 1.254 149 N CA -0.683 52.054 53.050 -0.521 0.000 0.863 149 N CB 2.193 40.150 38.487 -0.883 0.000 1.586 149 N HN 0.040 nan 8.380 nan 0.000 0.491 150 R N 1.228 121.543 120.500 -0.309 0.000 2.807 150 R HA 0.649 4.989 4.340 0.000 0.000 0.276 150 R C -1.287 175.173 176.300 0.268 0.000 0.979 150 R CA -0.509 55.596 56.100 0.008 0.000 0.928 150 R CB 1.463 31.753 30.300 -0.018 0.000 1.191 150 R HN 0.507 nan 8.270 nan 0.000 0.471 151 F N -2.305 117.599 119.950 -0.076 0.000 3.410 151 F HA 0.427 4.954 4.527 0.000 0.000 0.328 151 F C -1.557 174.256 175.800 0.021 0.000 1.099 151 F CA -1.393 56.606 58.000 -0.000 0.000 0.841 151 F CB 0.637 39.646 39.000 0.015 0.000 1.527 151 F HN 0.315 nan 8.300 nan 0.000 0.478 152 S N 0.454 116.150 115.700 -0.006 0.000 2.473 152 S HA 0.835 5.305 4.470 0.000 0.000 0.307 152 S C -0.818 173.676 174.600 -0.176 0.000 1.094 152 S CA 0.304 58.430 58.200 -0.124 0.000 1.070 152 S CB 0.870 64.067 63.200 -0.004 0.000 1.019 152 S HN 1.267 nan 8.310 nan 0.000 0.480 153 S N 4.156 119.707 115.700 -0.248 0.000 2.745 153 S HA 0.598 5.068 4.470 0.000 0.000 0.306 153 S C 0.146 174.678 174.600 -0.114 0.000 1.137 153 S CA -0.959 57.156 58.200 -0.142 0.000 0.900 153 S CB 0.764 63.830 63.200 -0.222 0.000 1.176 153 S HN 0.605 nan 8.310 nan 0.000 0.520 154 L N 0.196 121.371 121.223 -0.080 0.000 2.700 154 L HA 0.365 4.705 4.340 0.000 0.000 0.234 154 L C -0.542 176.221 176.870 -0.179 0.000 1.156 154 L CA -0.060 54.724 54.840 -0.093 0.000 0.946 154 L CB -0.298 41.745 42.059 -0.027 0.000 1.216 154 L HN 0.453 nan 8.230 nan 0.000 0.493 155 L N 1.763 122.811 121.223 -0.292 0.000 2.410 155 L HA 0.153 4.493 4.340 0.000 0.000 0.273 155 L C -1.803 174.830 176.870 -0.394 0.000 1.144 155 L CA -1.798 52.792 54.840 -0.417 0.000 0.863 155 L CB -0.095 41.648 42.059 -0.527 0.000 1.140 155 L HN -0.190 nan 8.230 nan 0.000 0.463 156 P HA -0.078 nan 4.420 nan 0.000 0.235 156 P C 0.775 177.879 177.300 -0.326 0.000 1.080 156 P CA 1.032 63.877 63.100 -0.424 0.000 1.096 156 P CB 0.052 31.360 31.700 -0.654 0.000 1.085 157 G N 2.196 110.864 108.800 -0.221 0.000 2.318 157 G HA2 -0.077 3.883 3.960 0.000 0.000 0.172 157 G HA3 -0.077 3.883 3.960 0.000 0.000 0.172 157 G C 0.535 175.353 174.900 -0.137 0.000 1.002 157 G CA -0.196 44.815 45.100 -0.149 0.000 0.697 157 G HN 0.705 nan 8.290 nan 0.000 0.483 158 G N 0.672 109.365 108.800 -0.179 0.000 4.804 158 G HA2 0.615 4.575 3.960 0.000 0.000 0.310 158 G HA3 0.615 4.575 3.960 0.000 0.000 0.310 158 G C -0.284 174.514 174.900 -0.169 0.000 1.389 158 G CA 0.334 45.315 45.100 -0.198 0.000 1.106 158 G HN 1.607 nan 8.290 nan 0.000 0.595 159 N N -0.708 117.923 118.700 -0.116 0.000 5.988 159 N HA 0.178 4.918 4.740 0.000 0.000 0.133 159 N C -0.099 175.375 175.510 -0.060 0.000 0.983 159 N CA -0.766 52.236 53.050 -0.081 0.000 1.191 159 N CB 0.663 39.104 38.487 -0.076 0.000 1.440 159 N HN 0.573 nan 8.380 nan 0.000 1.002 166 K N 0.479 120.886 120.400 0.010 0.000 3.117 166 K HA -0.164 4.157 4.320 0.000 0.000 0.269 166 K C -1.300 175.258 176.600 -0.070 0.000 1.098 166 K CA 1.470 57.788 56.287 0.052 0.000 0.785 166 K CB -1.213 31.305 32.500 0.029 0.000 1.242 166 K HN 0.477 nan 8.250 nan 0.000 0.491 167 D N 0.811 121.131 120.400 -0.134 0.000 2.735 167 D HA 0.120 4.760 4.640 0.000 0.000 0.291 167 D C -0.105 175.991 176.300 -0.341 0.000 1.205 167 D CA -0.331 53.458 54.000 -0.352 0.000 0.777 167 D CB -0.046 40.627 40.800 -0.211 0.000 1.234 167 D HN 0.279 nan 8.370 nan 0.000 0.520 168 Y N -0.637 119.589 120.300 -0.124 0.000 2.282 168 Y HA 0.700 5.250 4.550 0.000 0.000 0.335 168 Y C 0.571 176.372 175.900 -0.164 0.000 1.335 168 Y CA -0.509 57.514 58.100 -0.129 0.000 1.529 168 Y CB 0.323 38.739 38.460 -0.073 0.000 1.429 168 Y HN -0.215 nan 8.280 nan 0.000 0.563 169 T N 1.527 116.115 114.554 0.056 0.000 2.933 169 T HA 0.636 4.987 4.350 0.000 0.000 0.305 169 T C -1.012 173.739 174.700 0.085 0.000 1.092 169 T CA -0.605 61.474 62.100 -0.035 0.000 1.008 169 T CB 1.348 70.032 68.868 -0.305 0.000 1.102 169 T HN 0.572 nan 8.240 nan 0.000 0.469 170 I N 3.366 124.010 120.570 0.123 0.000 2.512 170 I HA 0.489 4.659 4.170 0.000 0.000 0.287 170 I C -1.139 175.019 176.117 0.068 0.000 1.069 170 I CA -0.902 60.469 61.300 0.118 0.000 1.056 170 I CB 1.623 39.725 38.000 0.171 0.000 1.229 170 I HN 0.374 nan 8.210 nan 0.000 0.429 171 L N 4.197 125.470 121.223 0.083 0.000 2.388 171 L HA 0.577 4.917 4.340 0.000 0.000 0.264 171 L C -0.891 176.062 176.870 0.137 0.000 0.998 171 L CA -0.816 54.074 54.840 0.083 0.000 0.817 171 L CB 2.237 44.363 42.059 0.112 0.000 1.338 171 L HN 0.397 nan 8.230 nan 0.000 0.414 172 D N 1.522 122.005 120.400 0.139 0.000 2.428 172 D HA 0.429 5.069 4.640 0.000 0.000 0.221 172 D C -1.166 175.275 176.300 0.235 0.000 1.123 172 D CA 0.008 54.140 54.000 0.220 0.000 0.869 172 D CB 0.695 41.671 40.800 0.292 0.000 1.032 172 D HN 0.499 nan 8.370 nan 0.000 0.506 173 C N 4.382 123.835 119.300 0.255 0.000 2.634 173 C HA 0.568 5.028 4.460 0.000 0.000 0.313 173 C C 0.282 175.443 174.990 0.285 0.000 1.198 173 C CA -1.062 58.135 59.018 0.298 0.000 1.605 173 C CB 0.946 28.925 27.740 0.399 0.000 2.196 173 C HN 0.489 nan 8.230 nan 0.000 0.486 174 I N 2.127 122.844 120.570 0.245 0.000 2.315 174 I HA 0.231 4.401 4.170 0.000 0.000 0.291 174 I C -0.703 175.545 176.117 0.218 0.000 1.006 174 I CA -0.344 61.062 61.300 0.176 0.000 1.265 174 I CB 0.502 38.517 38.000 0.024 0.000 1.387 174 I HN 0.674 nan 8.210 nan 0.000 0.475 175 Y N 7.706 128.045 120.300 0.066 0.000 2.404 175 Y HA 0.253 4.803 4.550 0.000 0.000 0.344 175 Y C 0.081 175.899 175.900 -0.137 0.000 0.970 175 Y CA -0.439 57.542 58.100 -0.198 0.000 1.180 175 Y CB 0.612 38.803 38.460 -0.447 0.000 1.138 175 Y HN 0.591 nan 8.280 nan 0.000 0.510 176 N N 5.797 124.014 118.700 -0.805 0.000 2.419 176 N HA 0.042 4.782 4.740 0.000 0.000 0.264 176 N C 0.260 175.257 175.510 -0.856 0.000 1.031 176 N CA -0.010 52.717 53.050 -0.538 0.000 0.951 176 N CB 1.060 39.456 38.487 -0.152 0.000 1.101 176 N HN 0.905 nan 8.380 nan 0.000 0.488 177 E N 2.304 122.307 120.200 -0.328 0.000 2.152 177 E HA -0.055 4.295 4.350 0.000 0.000 0.192 177 E C 1.362 177.940 176.600 -0.036 0.000 0.983 177 E CA 0.933 57.330 56.400 -0.006 0.000 0.818 177 E CB 0.360 30.175 29.700 0.192 0.000 0.758 177 E HN 0.511 nan 8.360 nan 0.000 0.467 178 V N 1.819 121.699 119.914 -0.055 0.000 3.217 178 V HA -0.077 4.043 4.120 0.000 0.000 0.264 178 V C 1.055 177.135 176.094 -0.023 0.000 1.135 178 V CA 1.000 63.291 62.300 -0.014 0.000 1.142 178 V CB -0.286 31.541 31.823 0.007 0.000 0.754 178 V HN 0.191 nan 8.190 nan 0.000 0.484 179 N N -0.363 118.296 118.700 -0.070 0.000 2.197 179 N HA 0.110 4.850 4.740 0.000 0.000 0.228 179 N C 0.389 175.819 175.510 -0.133 0.000 1.212 179 N CA -0.083 52.934 53.050 -0.055 0.000 0.883 179 N CB 0.491 39.004 38.487 0.043 0.000 1.107 179 N HN 0.477 nan 8.380 nan 0.000 0.519 180 Q N 0.210 119.916 119.800 -0.156 0.000 2.312 180 Q HA -0.175 4.165 4.340 0.000 0.000 0.309 180 Q C -0.673 175.238 176.000 -0.149 0.000 1.183 180 Q CA 0.800 56.547 55.803 -0.093 0.000 0.950 180 Q CB -1.720 26.959 28.738 -0.098 0.000 1.254 180 Q HN 0.176 nan 8.270 nan 0.000 0.502 181 T N 0.178 114.489 114.554 -0.406 0.000 2.797 181 T HA 0.401 4.751 4.350 0.000 0.000 0.279 181 T C -0.678 173.658 174.700 -0.606 0.000 0.991 181 T CA -0.483 61.343 62.100 -0.456 0.000 0.979 181 T CB 0.493 68.995 68.868 -0.610 0.000 0.943 181 T HN 0.065 nan 8.240 nan 0.000 0.444 182 Y N 2.780 122.832 120.300 -0.414 0.000 2.600 182 Y HA 0.278 4.828 4.550 0.000 0.000 0.351 182 Y C 0.004 175.749 175.900 -0.259 0.000 1.042 182 Y CA -0.858 57.049 58.100 -0.321 0.000 1.333 182 Y CB -0.310 37.748 38.460 -0.670 0.000 1.172 182 Y HN 0.585 nan 8.280 nan 0.000 0.517 183 Y N 1.886 122.208 120.300 0.035 0.000 2.496 183 Y HA 0.212 4.762 4.550 0.000 0.000 0.334 183 Y C 0.444 176.434 175.900 0.151 0.000 1.080 183 Y CA -0.423 57.720 58.100 0.071 0.000 1.355 183 Y CB 0.216 38.655 38.460 -0.036 0.000 1.193 183 Y HN 0.199 nan 8.280 nan 0.000 0.523 184 V N 5.586 125.680 119.914 0.301 0.000 2.686 184 V HA -0.043 4.077 4.120 0.000 0.000 0.295 184 V C 0.570 176.764 176.094 0.166 0.000 1.055 184 V CA -0.193 62.261 62.300 0.257 0.000 1.050 184 V CB 1.413 33.376 31.823 0.233 0.000 0.984 184 V HN 0.755 nan 8.190 nan 0.000 0.482 185 L N 2.093 123.407 121.223 0.152 0.000 2.467 185 L HA 0.526 4.866 4.340 0.000 0.000 0.213 185 L C 0.378 177.289 176.870 0.068 0.000 1.053 185 L CA 1.310 56.219 54.840 0.116 0.000 0.847 185 L CB 0.312 42.502 42.059 0.218 0.000 1.075 185 L HN 0.840 nan 8.230 nan 0.000 0.479 186 D N -2.018 118.463 120.400 0.136 0.000 2.742 186 D HA 0.285 4.925 4.640 0.000 0.000 0.262 186 D C -1.826 174.473 176.300 -0.003 0.000 1.240 186 D CA -0.130 53.978 54.000 0.180 0.000 0.752 186 D CB 2.073 43.046 40.800 0.288 0.000 1.290 186 D HN -0.221 nan 8.370 nan 0.000 0.420 187 V N 3.373 123.203 119.914 -0.140 0.000 2.623 187 V HA 0.415 4.535 4.120 0.000 0.000 0.304 187 V C 0.581 176.446 176.094 -0.381 0.000 1.054 187 V CA -0.546 61.620 62.300 -0.222 0.000 0.882 187 V CB 1.546 33.228 31.823 -0.233 0.000 1.002 187 V HN 0.606 nan 8.190 nan 0.000 0.424 188 M N 4.295 123.640 119.600 -0.425 0.000 2.421 188 M HA 0.466 4.947 4.480 0.000 0.000 0.258 188 M C 0.293 176.396 176.300 -0.328 0.000 1.122 188 M CA 0.307 55.195 55.300 -0.687 0.000 1.078 188 M CB -0.071 31.841 32.600 -1.147 0.000 1.380 188 M HN 0.523 nan 8.290 nan 0.000 0.499 189 C N 0.941 120.231 119.300 -0.016 0.000 3.171 189 C HA 0.746 5.206 4.460 0.000 0.000 0.336 189 C C -2.307 172.898 174.990 0.359 0.000 1.198 189 C CA -0.422 58.743 59.018 0.245 0.000 1.319 189 C CB 1.945 29.833 27.740 0.247 0.000 1.682 189 C HN 0.729 nan 8.230 nan 0.000 0.497 190 W N 5.238 126.645 121.300 0.178 0.000 3.707 190 W HA 0.372 5.032 4.660 0.000 0.000 0.294 190 W C -0.426 176.174 176.519 0.135 0.000 1.248 190 W CA -0.602 56.831 57.345 0.146 0.000 1.217 190 W CB 1.012 30.605 29.460 0.222 0.000 1.306 190 W HN 0.981 nan 8.180 nan 0.000 0.532 191 R N 3.251 123.510 120.500 -0.401 0.000 2.629 191 R HA -0.201 4.139 4.340 0.000 0.000 0.225 191 R C 0.966 177.166 176.300 -0.167 0.000 0.777 191 R CA 1.475 57.425 56.100 -0.249 0.000 0.528 191 R CB -1.805 28.468 30.300 -0.045 0.000 1.182 191 R HN 1.087 nan 8.270 nan 0.000 0.520 192 G N -0.127 108.343 108.800 -0.549 0.000 2.168 192 G HA2 -0.333 3.627 3.960 0.000 0.000 0.257 192 G HA3 -0.333 3.627 3.960 0.000 0.000 0.257 192 G C -0.357 174.073 174.900 -0.783 0.000 0.997 192 G CA 0.836 45.322 45.100 -1.023 0.000 0.708 192 G HN 0.782 nan 8.290 nan 0.000 0.520 193 H N -0.052 118.976 119.070 -0.070 0.000 2.800 193 H HA 0.472 5.028 4.556 0.000 0.000 0.322 193 H C -2.524 172.808 175.328 0.007 0.000 0.979 193 H CA -1.912 54.116 56.048 -0.034 0.000 1.277 193 H CB 1.670 31.367 29.762 -0.107 0.000 1.484 193 H HN 0.034 nan 8.280 nan 0.000 0.512 194 P HA -0.102 nan 4.420 nan 0.000 0.260 194 P C -0.203 177.035 177.300 -0.103 0.000 1.172 194 P CA 0.710 63.900 63.100 0.150 0.000 0.760 194 P CB 0.284 32.149 31.700 0.275 0.000 0.773 195 F N 1.091 120.920 119.950 -0.201 0.000 2.664 195 F HA 0.151 4.678 4.527 0.000 0.000 0.303 195 F C 1.471 177.095 175.800 -0.294 0.000 1.092 195 F CA 0.088 57.938 58.000 -0.251 0.000 1.305 195 F CB -0.187 38.651 39.000 -0.270 0.000 1.054 195 F HN 0.327 nan 8.300 nan 0.000 0.565 196 Y N 0.190 120.402 120.300 -0.146 0.000 2.224 196 Y HA -0.235 4.315 4.550 0.000 0.000 0.289 196 Y C 1.864 177.490 175.900 -0.457 0.000 1.146 196 Y CA 1.207 59.087 58.100 -0.367 0.000 1.182 196 Y CB -0.621 37.283 38.460 -0.927 0.000 0.983 196 Y HN -0.024 nan 8.280 nan 0.000 0.524 197 D N -1.000 119.246 120.400 -0.257 0.000 2.378 197 D HA -0.037 4.604 4.640 0.000 0.000 0.222 197 D C -0.028 175.852 176.300 -0.700 0.000 0.980 197 D CA 0.459 54.256 54.000 -0.338 0.000 0.907 197 D CB -0.293 40.402 40.800 -0.175 0.000 0.899 197 D HN 0.189 nan 8.370 nan 0.000 0.527 198 C N 0.998 120.015 119.300 -0.472 0.000 2.366 198 C HA 0.440 4.900 4.460 0.000 0.000 0.345 198 C C 0.464 175.328 174.990 -0.210 0.000 1.209 198 C CA -1.410 57.383 59.018 -0.376 0.000 2.050 198 C CB 1.012 28.698 27.740 -0.091 0.000 2.359 198 C HN 0.163 nan 8.230 nan 0.000 0.527 199 Q N 0.990 120.731 119.800 -0.099 0.000 2.364 199 Q HA 0.096 4.436 4.340 0.000 0.000 0.267 199 Q C 1.059 177.041 176.000 -0.029 0.000 0.999 199 Q CA 0.171 56.001 55.803 0.045 0.000 0.886 199 Q CB 0.579 29.341 28.738 0.040 0.000 1.243 199 Q HN 0.781 nan 8.270 nan 0.000 0.415 200 T N 2.046 116.504 114.554 -0.159 0.000 2.665 200 T HA -0.245 4.105 4.350 0.000 0.000 0.268 200 T C 1.299 175.696 174.700 -0.504 0.000 1.035 200 T CA 2.087 63.892 62.100 -0.492 0.000 1.151 200 T CB -0.367 68.111 68.868 -0.650 0.000 0.862 200 T HN 0.873 nan 8.240 nan 0.000 0.438 201 D N 0.233 120.484 120.400 -0.250 0.000 2.182 201 D HA -0.151 4.489 4.640 0.000 0.000 0.201 201 D C 1.831 178.141 176.300 0.016 0.000 0.986 201 D CA 0.834 54.765 54.000 -0.117 0.000 0.847 201 D CB -0.541 40.230 40.800 -0.047 0.000 0.942 201 D HN 0.408 nan 8.370 nan 0.000 0.467 202 F N 1.290 121.198 119.950 -0.070 0.000 2.009 202 F HA 0.021 4.548 4.527 0.000 0.000 0.293 202 F C 2.538 178.398 175.800 0.100 0.000 1.156 202 F CA 1.440 59.476 58.000 0.060 0.000 1.168 202 F CB -0.392 38.629 39.000 0.035 0.000 0.981 202 F HN -0.255 nan 8.300 nan 0.000 0.475 203 R N -0.277 120.290 120.500 0.111 0.000 2.224 203 R HA -0.298 4.042 4.340 0.000 0.000 0.255 203 R C 2.429 178.710 176.300 -0.033 0.000 1.130 203 R CA 2.547 58.630 56.100 -0.029 0.000 0.957 203 R CB -1.310 28.925 30.300 -0.107 0.000 0.907 203 R HN 0.405 nan 8.270 nan 0.000 0.446 204 F N -1.194 118.635 119.950 -0.201 0.000 2.102 204 F HA -0.283 4.244 4.527 0.000 0.000 0.298 204 F C 2.506 178.068 175.800 -0.397 0.000 1.105 204 F CA 0.752 58.561 58.000 -0.317 0.000 1.239 204 F CB -0.597 38.207 39.000 -0.328 0.000 0.991 204 F HN 0.140 nan 8.300 nan 0.000 0.474 205 Y N 0.312 120.498 120.300 -0.190 0.000 2.102 205 Y HA -0.366 4.184 4.550 0.000 0.000 0.280 205 Y C 2.505 178.221 175.900 -0.307 0.000 1.178 205 Y CA 1.946 59.893 58.100 -0.256 0.000 1.146 205 Y CB -0.792 37.535 38.460 -0.222 0.000 0.968 205 Y HN 0.227 nan 8.280 nan 0.000 0.504 206 W N 0.888 121.765 121.300 -0.704 0.000 2.374 206 W HA -0.255 4.405 4.660 0.000 0.000 0.288 206 W C 1.892 177.943 176.519 -0.779 0.000 1.218 206 W CA 1.810 58.638 57.345 -0.862 0.000 1.245 206 W CB -0.270 28.653 29.460 -0.895 0.000 1.126 206 W HN 0.297 nan 8.180 nan 0.000 0.545 207 M N -0.538 118.799 119.600 -0.439 0.000 2.091 207 M HA -0.258 4.222 4.480 0.000 0.000 0.259 207 M C 1.975 178.075 176.300 -0.335 0.000 1.076 207 M CA 2.045 57.132 55.300 -0.356 0.000 1.111 207 M CB -1.329 31.232 32.600 -0.065 0.000 1.291 207 M HN -0.037 nan 8.290 nan 0.000 0.417 208 H N -1.826 116.986 119.070 -0.430 0.000 2.518 208 H HA -0.079 4.477 4.556 0.000 0.000 0.292 208 H C 1.856 176.882 175.328 -0.503 0.000 1.068 208 H CA 0.723 56.544 56.048 -0.379 0.000 1.275 208 H CB 0.003 29.614 29.762 -0.250 0.000 1.375 208 H HN 0.312 nan 8.280 nan 0.000 0.563 209 S N -0.702 114.584 115.700 -0.691 0.000 2.540 209 S HA 0.048 4.518 4.470 0.000 0.000 0.218 209 S C 1.313 175.448 174.600 -0.775 0.000 0.977 209 S CA 0.199 57.931 58.200 -0.781 0.000 0.918 209 S CB 0.321 62.767 63.200 -1.258 0.000 0.806 209 S HN 0.200 nan 8.310 nan 0.000 0.496 210 K N -0.028 119.855 120.400 -0.862 0.000 2.502 210 K HA 0.454 4.774 4.320 0.000 0.000 0.211 210 K C 1.229 177.498 176.600 -0.551 0.000 1.259 210 K CA 0.079 55.847 56.287 -0.865 0.000 0.983 210 K CB -0.029 31.556 32.500 -1.524 0.000 1.054 210 K HN 0.152 nan 8.250 nan 0.000 0.572 211 L N 1.041 121.988 121.223 -0.460 0.000 2.023 211 L HA -0.004 4.336 4.340 0.000 0.000 0.205 211 L C -0.959 175.832 176.870 -0.132 0.000 1.073 211 L CA 1.142 55.848 54.840 -0.223 0.000 0.745 211 L CB -0.665 41.287 42.059 -0.178 0.000 0.900 211 L HN -0.015 nan 8.230 nan 0.000 0.435 212 P HA -0.040 nan 4.420 nan 0.000 0.249 212 P C 0.416 177.650 177.300 -0.110 0.000 1.241 212 P CA 0.874 63.900 63.100 -0.124 0.000 0.781 212 P CB 0.131 31.741 31.700 -0.149 0.000 1.088 213 E N -0.914 119.211 120.200 -0.125 0.000 2.583 213 E HA 0.081 4.432 4.350 0.000 0.000 0.213 213 E C 0.272 176.842 176.600 -0.049 0.000 0.989 213 E CA -0.080 56.258 56.400 -0.103 0.000 0.991 213 E CB 0.474 30.080 29.700 -0.156 0.000 1.040 213 E HN 0.246 nan 8.360 nan 0.000 0.481 214 E N 0.819 121.008 120.200 -0.019 0.000 2.283 214 E HA 0.017 4.367 4.350 0.000 0.000 0.267 214 E C 0.699 177.299 176.600 0.000 0.000 1.045 214 E CA 0.015 56.426 56.400 0.017 0.000 0.884 214 E CB 1.551 31.288 29.700 0.062 0.000 1.106 214 E HN 0.024 nan 8.360 nan 0.000 0.408 215 E N 1.371 121.570 120.200 -0.002 0.000 2.049 215 E HA -0.161 4.189 4.350 0.000 0.000 0.198 215 E C 1.222 177.821 176.600 -0.002 0.000 1.007 215 E CA 2.136 58.533 56.400 -0.006 0.000 0.809 215 E CB -0.132 29.562 29.700 -0.010 0.000 0.749 215 E HN 0.625 nan 8.360 nan 0.000 0.450 216 G N -1.563 107.242 108.800 0.009 0.000 3.738 216 G HA2 -0.010 3.950 3.960 0.000 0.000 0.241 216 G HA3 -0.010 3.950 3.960 0.000 0.000 0.241 216 G C 0.931 175.858 174.900 0.046 0.000 1.068 216 G CA 0.226 45.337 45.100 0.019 0.000 0.899 216 G HN 0.233 nan 8.290 nan 0.000 0.519 217 L N 1.874 123.132 121.223 0.057 0.000 2.195 217 L HA -0.179 4.161 4.340 0.000 0.000 0.225 217 L C 2.109 179.080 176.870 0.169 0.000 1.096 217 L CA 2.387 57.298 54.840 0.117 0.000 0.814 217 L CB -0.199 41.911 42.059 0.085 0.000 0.901 217 L HN 0.198 nan 8.230 nan 0.000 0.446 218 G N -1.397 107.459 108.800 0.093 0.000 3.562 218 G HA2 0.322 4.282 3.960 0.000 0.000 0.279 218 G HA3 0.322 4.282 3.960 0.000 0.000 0.279 218 G C -0.122 174.798 174.900 0.033 0.000 1.314 218 G CA 0.165 45.303 45.100 0.064 0.000 1.189 218 G HN 0.416 nan 8.290 nan 0.000 0.562 219 E N -0.367 119.862 120.200 0.049 0.000 2.412 219 E HA 0.460 4.810 4.350 0.000 0.000 0.279 219 E C -1.020 175.599 176.600 0.031 0.000 0.984 219 E CA -0.864 55.550 56.400 0.023 0.000 0.788 219 E CB 1.684 31.393 29.700 0.014 0.000 1.277 219 E HN 0.013 nan 8.360 nan 0.000 0.455 220 K N 1.957 122.359 120.400 0.003 0.000 2.240 220 K HA 0.583 4.903 4.320 0.000 0.000 0.271 220 K C -1.014 175.580 176.600 -0.009 0.000 1.018 220 K CA -0.037 56.243 56.287 -0.012 0.000 0.874 220 K CB 0.980 33.447 32.500 -0.055 0.000 1.098 220 K HN 0.687 nan 8.250 nan 0.000 0.458 221 T N -0.179 114.378 114.554 0.005 0.000 2.626 221 T HA 0.210 4.560 4.350 0.000 0.000 0.299 221 T C 0.703 175.413 174.700 0.017 0.000 1.181 221 T CA -0.779 61.326 62.100 0.008 0.000 1.053 221 T CB 0.853 69.729 68.868 0.013 0.000 1.566 221 T HN 0.487 nan 8.240 nan 0.000 0.486 222 K N -0.573 119.838 120.400 0.018 0.000 2.062 222 K HA 0.225 4.545 4.320 0.000 0.000 0.205 222 K C 1.811 178.436 176.600 0.043 0.000 1.051 222 K CA 1.185 57.487 56.287 0.025 0.000 0.941 222 K CB -0.431 32.079 32.500 0.017 0.000 0.719 222 K HN 0.399 nan 8.250 nan 0.000 0.440 223 L N 0.245 121.489 121.223 0.035 0.000 2.607 223 L HA 0.258 4.598 4.340 0.000 0.000 0.228 223 L C -0.635 176.262 176.870 0.045 0.000 1.123 223 L CA 0.332 55.190 54.840 0.030 0.000 0.890 223 L CB 0.242 42.305 42.059 0.007 0.000 1.103 223 L HN 0.128 nan 8.230 nan 0.000 0.468 224 N N -1.026 117.718 118.700 0.073 0.000 2.725 224 N HA 0.287 5.027 4.740 0.000 0.000 0.248 224 N C -2.254 173.345 175.510 0.147 0.000 1.402 224 N CA -1.278 51.849 53.050 0.127 0.000 0.766 224 N CB 1.089 39.643 38.487 0.112 0.000 1.223 224 N HN -0.172 nan 8.380 nan 0.000 0.515 225 P HA -0.010 nan 4.420 nan 0.000 0.218 225 P C -0.658 176.551 177.300 -0.152 0.000 1.149 225 P CA 1.185 64.317 63.100 0.054 0.000 0.817 225 P CB 0.102 31.950 31.700 0.247 0.000 0.785 226 F N -0.062 120.020 119.950 0.220 0.000 2.427 226 F HA 0.308 4.835 4.527 0.000 0.000 0.348 226 F C 0.821 176.695 175.800 0.123 0.000 1.125 226 F CA -1.217 56.899 58.000 0.193 0.000 0.989 226 F CB 1.236 40.466 39.000 0.383 0.000 1.165 226 F HN -0.461 nan 8.300 nan 0.000 0.442 227 K N 3.209 123.688 120.400 0.132 0.000 2.382 227 K HA 0.247 4.567 4.320 0.000 0.000 0.275 227 K C -1.162 175.431 176.600 -0.010 0.000 1.009 227 K CA 0.202 56.538 56.287 0.083 0.000 0.970 227 K CB 0.647 33.132 32.500 -0.024 0.000 0.934 227 K HN 0.421 nan 8.250 nan 0.000 0.479 228 F N 1.678 121.677 119.950 0.082 0.000 2.403 228 F HA 0.231 4.758 4.527 0.000 0.000 0.355 228 F C -0.278 175.504 175.800 -0.029 0.000 1.119 228 F CA -0.871 57.170 58.000 0.068 0.000 1.007 228 F CB 1.506 40.568 39.000 0.104 0.000 1.194 228 F HN 0.065 nan 8.300 nan 0.000 0.443 229 V N 3.206 123.118 119.914 -0.004 0.000 2.409 229 V HA 0.563 4.683 4.120 0.000 0.000 0.291 229 V C 0.400 176.528 176.094 0.057 0.000 1.020 229 V CA -0.970 61.301 62.300 -0.049 0.000 0.848 229 V CB 1.565 33.257 31.823 -0.219 0.000 0.990 229 V HN 0.834 nan 8.190 nan 0.000 0.430 230 G N 4.614 113.421 108.800 0.012 0.000 2.378 230 G HA2 0.440 4.400 3.960 0.000 0.000 0.255 230 G HA3 0.440 4.400 3.960 0.000 0.000 0.255 230 G C -0.370 174.549 174.900 0.031 0.000 1.270 230 G CA -0.440 44.657 45.100 -0.005 0.000 0.876 230 G HN 0.612 nan 8.290 nan 0.000 0.521 231 L N 2.561 123.861 121.223 0.127 0.000 2.319 231 L HA 0.175 4.515 4.340 0.000 0.000 0.280 231 L C 0.742 177.661 176.870 0.083 0.000 1.099 231 L CA -0.363 54.582 54.840 0.175 0.000 0.828 231 L CB 0.797 42.950 42.059 0.156 0.000 1.150 231 L HN 0.530 nan 8.230 nan 0.000 0.442 232 K N 3.191 123.630 120.400 0.065 0.000 2.355 232 K HA 0.095 4.415 4.320 0.000 0.000 0.270 232 K C -0.363 176.051 176.600 -0.310 0.000 1.003 232 K CA -0.284 55.942 56.287 -0.102 0.000 0.957 232 K CB 0.315 32.668 32.500 -0.244 0.000 0.939 232 K HN 0.573 nan 8.250 nan 0.000 0.482 233 N N 0.564 118.982 118.700 -0.471 0.000 2.328 233 N HA 0.590 5.330 4.740 0.000 0.000 0.299 233 N C -1.223 173.868 175.510 -0.699 0.000 1.179 233 N CA -0.745 52.021 53.050 -0.472 0.000 0.793 233 N CB 0.932 39.365 38.487 -0.090 0.000 1.366 233 N HN 0.315 nan 8.380 nan 0.000 0.493 234 F N -2.130 117.915 119.950 0.157 0.000 2.675 234 F HA 0.713 5.240 4.527 0.000 0.000 0.324 234 F C -2.383 173.523 175.800 0.176 0.000 1.106 234 F CA -2.095 55.993 58.000 0.147 0.000 0.970 234 F CB 1.144 40.223 39.000 0.132 0.000 1.385 234 F HN 0.309 nan 8.300 nan 0.000 0.489 235 P HA 0.199 nan 4.420 nan 0.000 0.278 235 P C -0.533 176.950 177.300 0.304 0.000 1.258 235 P CA -0.347 62.931 63.100 0.298 0.000 0.811 235 P CB 1.323 33.156 31.700 0.222 0.000 1.063 236 C N 0.069 119.550 119.300 0.301 0.000 2.470 236 C HA 0.180 4.640 4.460 0.000 0.000 0.311 236 C C 1.140 176.244 174.990 0.189 0.000 1.387 236 C CA 0.016 59.205 59.018 0.285 0.000 1.783 236 C CB -1.845 26.111 27.740 0.359 0.000 2.416 236 C HN 0.583 nan 8.230 nan 0.000 0.558 237 T N -1.172 113.480 114.554 0.164 0.000 2.907 237 T HA 0.216 4.566 4.350 0.000 0.000 0.298 237 T C -1.404 173.351 174.700 0.092 0.000 1.017 237 T CA -0.959 61.212 62.100 0.118 0.000 1.118 237 T CB 1.184 70.118 68.868 0.109 0.000 0.948 237 T HN -0.005 nan 8.240 nan 0.000 0.531 238 P HA -0.232 nan 4.420 nan 0.000 0.216 238 P C 1.428 178.758 177.300 0.050 0.000 1.151 238 P CA 1.425 64.555 63.100 0.050 0.000 0.953 238 P CB 0.027 31.750 31.700 0.038 0.000 0.789 239 E N -0.775 119.455 120.200 0.050 0.000 2.114 239 E HA -0.194 4.156 4.350 0.000 0.000 0.199 239 E C 2.147 178.777 176.600 0.049 0.000 1.008 239 E CA 1.675 58.102 56.400 0.045 0.000 0.810 239 E CB -1.103 28.625 29.700 0.046 0.000 0.739 239 E HN 0.184 nan 8.360 nan 0.000 0.456 240 S N -0.313 115.430 115.700 0.071 0.000 2.404 240 S HA -0.172 4.298 4.470 0.000 0.000 0.216 240 S C 1.890 176.514 174.600 0.040 0.000 1.039 240 S CA 1.559 59.805 58.200 0.078 0.000 1.062 240 S CB -0.549 62.732 63.200 0.135 0.000 1.046 240 S HN 0.249 nan 8.310 nan 0.000 0.415 241 L N 1.258 122.519 121.223 0.064 0.000 2.149 241 L HA -0.285 4.055 4.340 0.000 0.000 0.223 241 L C 2.854 179.731 176.870 0.012 0.000 1.089 241 L CA 1.780 56.648 54.840 0.047 0.000 0.800 241 L CB -1.677 40.431 42.059 0.081 0.000 0.897 241 L HN 0.522 nan 8.230 nan 0.000 0.443 242 C N 0.809 120.121 119.300 0.021 0.000 2.382 242 C HA -0.260 4.200 4.460 0.000 0.000 0.281 242 C C 2.537 177.523 174.990 -0.005 0.000 1.191 242 C CA 1.883 60.908 59.018 0.011 0.000 1.772 242 C CB -0.929 26.821 27.740 0.017 0.000 2.013 242 C HN 0.666 nan 8.230 nan 0.000 0.437 243 D N -0.634 119.760 120.400 -0.008 0.000 2.149 243 D HA -0.151 4.489 4.640 0.000 0.000 0.198 243 D C 1.905 178.167 176.300 -0.063 0.000 0.990 243 D CA 1.286 55.273 54.000 -0.023 0.000 0.839 243 D CB -0.223 40.573 40.800 -0.008 0.000 0.948 243 D HN 0.367 nan 8.370 nan 0.000 0.460 244 V N 0.213 120.057 119.914 -0.116 0.000 2.626 244 V HA -0.136 3.984 4.120 0.000 0.000 0.252 244 V C 1.463 177.506 176.094 -0.085 0.000 1.067 244 V CA 1.129 63.284 62.300 -0.242 0.000 1.081 244 V CB -0.094 31.463 31.823 -0.444 0.000 0.686 244 V HN 0.172 nan 8.190 nan 0.000 0.468 245 L N 0.107 121.308 121.223 -0.037 0.000 2.599 245 L HA 0.170 4.510 4.340 0.000 0.000 0.230 245 L C 1.760 178.650 176.870 0.033 0.000 1.141 245 L CA 1.334 56.178 54.840 0.007 0.000 0.877 245 L CB -0.236 41.825 42.059 0.003 0.000 1.009 245 L HN 0.376 nan 8.230 nan 0.000 0.447 246 S N -1.839 113.873 115.700 0.020 0.000 2.749 246 S HA 0.333 4.803 4.470 0.000 0.000 0.246 246 S C 0.716 175.323 174.600 0.012 0.000 1.023 246 S CA -0.328 57.884 58.200 0.021 0.000 1.012 246 S CB 0.259 63.461 63.200 0.003 0.000 0.942 246 S HN 0.133 nan 8.310 nan 0.000 0.531 247 M N 1.778 121.392 119.600 0.023 0.000 2.055 247 M HA 0.273 4.753 4.480 0.000 0.000 0.279 247 M C -0.471 175.793 176.300 -0.061 0.000 1.236 247 M CA 0.117 55.354 55.300 -0.105 0.000 1.074 247 M CB 0.239 32.607 32.600 -0.387 0.000 1.394 247 M HN 0.022 nan 8.290 nan 0.000 0.492 248 D N -0.006 120.268 120.400 -0.211 0.000 2.185 248 D HA 0.573 5.213 4.640 0.000 0.000 0.247 248 D C -1.224 174.854 176.300 -0.370 0.000 1.027 248 D CA -0.019 53.901 54.000 -0.132 0.000 0.861 248 D CB 1.361 42.097 40.800 -0.107 0.000 1.202 248 D HN 0.179 nan 8.370 nan 0.000 0.453 249 F N 0.645 120.456 119.950 -0.232 0.000 2.618 249 F HA 0.371 4.898 4.527 0.000 0.000 0.332 249 F C -1.288 174.256 175.800 -0.426 0.000 1.061 249 F CA -1.654 56.071 58.000 -0.458 0.000 0.974 249 F CB 1.298 39.828 39.000 -0.784 0.000 1.310 249 F HN 0.128 nan 8.300 nan 0.000 0.491 250 P HA 0.156 nan 4.420 nan 0.000 0.257 250 P C -0.888 176.436 177.300 0.041 0.000 1.325 250 P CA 0.519 63.568 63.100 -0.085 0.000 0.850 250 P CB -0.123 31.611 31.700 0.058 0.000 1.324 251 F N -2.379 117.633 119.950 0.102 0.000 3.168 251 F HA 0.648 5.175 4.527 0.000 0.000 0.330 251 F C -0.618 175.167 175.800 -0.026 0.000 1.220 251 F CA -1.573 56.425 58.000 -0.002 0.000 0.960 251 F CB 0.931 39.826 39.000 -0.175 0.000 1.501 251 F HN -0.411 nan 8.300 nan 0.000 0.521 252 E N 1.153 121.565 120.200 0.354 0.000 2.156 252 E HA 0.479 4.829 4.350 0.000 0.000 0.279 252 E C -1.299 175.397 176.600 0.159 0.000 0.965 252 E CA -0.908 55.596 56.400 0.173 0.000 0.789 252 E CB 2.068 31.816 29.700 0.079 0.000 1.098 252 E HN 0.483 nan 8.360 nan 0.000 0.397 253 V N 4.523 124.468 119.914 0.052 0.000 2.521 253 V HA -0.062 4.058 4.120 0.000 0.000 0.286 253 V C 0.787 176.855 176.094 -0.043 0.000 1.034 253 V CA 0.429 62.695 62.300 -0.056 0.000 1.045 253 V CB 1.042 32.744 31.823 -0.201 0.000 0.974 253 V HN 0.781 nan 8.190 nan 0.000 0.480 254 D N 2.761 123.137 120.400 -0.041 0.000 2.369 254 D HA 0.308 4.948 4.640 0.000 0.000 0.231 254 D C 0.679 176.980 176.300 0.003 0.000 0.967 254 D CA 1.500 55.531 54.000 0.052 0.000 0.905 254 D CB 0.952 41.822 40.800 0.116 0.000 1.044 254 D HN 0.761 nan 8.370 nan 0.000 0.487 255 G N -0.736 107.998 108.800 -0.110 0.000 2.317 255 G HA2 0.373 4.333 3.960 0.000 0.000 0.293 255 G HA3 0.373 4.333 3.960 0.000 0.000 0.293 255 G C -1.940 172.755 174.900 -0.342 0.000 1.287 255 G CA -0.724 44.066 45.100 -0.517 0.000 0.850 255 G HN 0.083 nan 8.290 nan 0.000 0.515 256 L N 0.156 121.089 121.223 -0.485 0.000 2.362 256 L HA 0.606 4.946 4.340 0.000 0.000 0.275 256 L C -0.842 175.796 176.870 -0.386 0.000 0.998 256 L CA -0.879 53.752 54.840 -0.347 0.000 0.820 256 L CB 1.734 43.562 42.059 -0.385 0.000 1.270 256 L HN 0.328 nan 8.230 nan 0.000 0.415 257 L N 2.882 123.930 121.223 -0.292 0.000 2.343 257 L HA 0.531 4.871 4.340 0.000 0.000 0.275 257 L C -0.831 175.774 176.870 -0.443 0.000 1.056 257 L CA 0.210 54.937 54.840 -0.188 0.000 0.804 257 L CB 1.132 43.217 42.059 0.042 0.000 1.203 257 L HN 0.236 nan 8.230 nan 0.000 0.440 258 F N 3.014 123.035 119.950 0.119 0.000 2.659 258 F HA 0.397 4.925 4.527 0.000 0.000 0.342 258 F C -0.862 175.154 175.800 0.360 0.000 1.168 258 F CA -0.593 57.620 58.000 0.356 0.000 1.003 258 F CB 0.854 40.055 39.000 0.335 0.000 1.267 258 F HN 0.208 nan 8.300 nan 0.000 0.463 259 Y N 1.854 122.490 120.300 0.561 0.000 2.341 259 Y HA 0.236 4.786 4.550 0.000 0.000 0.337 259 Y C 0.534 176.306 175.900 -0.214 0.000 1.014 259 Y CA -0.820 57.408 58.100 0.214 0.000 1.111 259 Y CB 0.899 39.448 38.460 0.148 0.000 1.194 259 Y HN 0.492 nan 8.280 nan 0.000 0.462 260 H N 5.422 124.011 119.070 -0.803 0.000 3.082 260 H HA 0.025 4.581 4.556 0.000 0.000 0.275 260 H C 0.922 175.915 175.328 -0.559 0.000 1.032 260 H CA 0.286 55.467 56.048 -1.445 0.000 1.477 260 H CB 0.683 29.690 29.762 -1.258 0.000 1.520 260 H HN 0.867 nan 8.280 nan 0.000 0.521 261 K N 3.116 123.070 120.400 -0.745 0.000 2.128 261 K HA -0.297 4.023 4.320 0.000 0.000 0.220 261 K C 1.271 177.633 176.600 -0.396 0.000 1.049 261 K CA 2.502 58.524 56.287 -0.441 0.000 0.948 261 K CB -0.050 32.252 32.500 -0.329 0.000 0.742 261 K HN 0.762 nan 8.250 nan 0.000 0.465 262 Q N 0.363 119.838 119.800 -0.541 0.000 2.217 262 Q HA 0.099 4.439 4.340 0.000 0.000 0.226 262 Q C -0.050 175.948 176.000 -0.004 0.000 0.875 262 Q CA -0.051 55.634 55.803 -0.196 0.000 0.974 262 Q CB 0.607 29.263 28.738 -0.137 0.000 1.079 262 Q HN -0.065 nan 8.270 nan 0.000 0.463 263 T N 0.469 115.028 114.554 0.008 0.000 2.806 263 T HA 0.179 4.529 4.350 0.000 0.000 0.290 263 T C -0.233 174.601 174.700 0.223 0.000 0.966 263 T CA -0.540 61.621 62.100 0.101 0.000 1.060 263 T CB 0.471 69.403 68.868 0.105 0.000 0.927 263 T HN 0.351 nan 8.240 nan 0.000 0.485 264 H N 2.670 121.770 119.070 0.050 0.000 2.307 264 H HA 0.239 4.795 4.556 0.000 0.000 0.349 264 H C -0.829 174.583 175.328 0.140 0.000 1.754 264 H CA -0.573 55.520 56.048 0.074 0.000 1.431 264 H CB 0.054 29.854 29.762 0.063 0.000 1.666 264 H HN 0.695 nan 8.280 nan 0.000 0.582 265 Y N 0.806 121.213 120.300 0.179 0.000 2.417 265 Y HA 0.271 4.821 4.550 0.000 0.000 0.336 265 Y C -0.475 175.568 175.900 0.238 0.000 0.961 265 Y CA -0.549 57.662 58.100 0.185 0.000 1.215 265 Y CB 0.532 39.083 38.460 0.151 0.000 1.120 265 Y HN 0.498 nan 8.280 nan 0.000 0.499 266 S N 7.199 122.890 115.700 -0.014 0.000 2.640 266 S HA 0.580 5.050 4.470 0.000 0.000 0.320 266 S C -2.968 171.597 174.600 -0.059 0.000 1.097 266 S CA -1.849 56.385 58.200 0.057 0.000 1.092 266 S CB 1.525 64.775 63.200 0.083 0.000 0.988 266 S HN 0.385 nan 8.310 nan 0.000 0.470 267 P HA 0.292 nan 4.420 nan 0.000 0.269 267 P C 1.008 178.313 177.300 0.008 0.000 1.200 267 P CA 1.633 64.757 63.100 0.041 0.000 0.779 267 P CB -0.103 31.654 31.700 0.096 0.000 0.841 268 G N 1.097 109.905 108.800 0.014 0.000 2.855 268 G HA2 -0.128 3.833 3.960 0.000 0.000 0.352 268 G HA3 -0.128 3.833 3.960 0.000 0.000 0.352 268 G C -0.591 174.307 174.900 -0.005 0.000 1.415 268 G CA -0.339 44.765 45.100 0.007 0.000 0.871 268 G HN 0.635 nan 8.290 nan 0.000 0.543 269 S N -0.678 115.022 115.700 -0.000 0.000 2.537 269 S HA 0.510 4.980 4.470 0.000 0.000 0.286 269 S C 0.436 175.046 174.600 0.016 0.000 1.299 269 S CA 0.745 58.947 58.200 0.003 0.000 1.067 269 S CB 1.585 64.791 63.200 0.011 0.000 0.864 269 S HN 1.608 nan 8.310 nan 0.000 0.494 270 T N 2.564 117.132 114.554 0.024 0.000 2.952 270 T HA 0.466 4.816 4.350 0.000 0.000 0.305 270 T C -2.486 172.259 174.700 0.074 0.000 1.064 270 T CA -1.899 60.227 62.100 0.044 0.000 1.008 270 T CB 1.705 70.596 68.868 0.038 0.000 1.078 270 T HN 0.308 nan 8.240 nan 0.000 0.459 271 P HA 0.156 nan 4.420 nan 0.000 0.242 271 P C 1.125 178.547 177.300 0.202 0.000 1.197 271 P CA 0.253 63.428 63.100 0.125 0.000 0.765 271 P CB 0.147 31.907 31.700 0.100 0.000 0.936 272 L N -0.859 120.475 121.223 0.185 0.000 2.592 272 L HA 0.121 4.461 4.340 0.000 0.000 0.227 272 L C 0.405 177.439 176.870 0.275 0.000 1.127 272 L CA 0.197 55.180 54.840 0.239 0.000 0.884 272 L CB 0.343 42.468 42.059 0.110 0.000 1.065 272 L HN -0.248 nan 8.230 nan 0.000 0.457 273 V N 0.053 120.092 119.914 0.208 0.000 2.380 273 V HA 0.481 4.601 4.120 0.000 0.000 0.286 273 V C 0.348 176.551 176.094 0.182 0.000 1.015 273 V CA -0.671 61.697 62.300 0.112 0.000 0.834 273 V CB 1.165 32.893 31.823 -0.158 0.000 1.009 273 V HN 0.131 nan 8.190 nan 0.000 0.428 274 G N 4.373 113.380 108.800 0.344 0.000 2.332 274 G HA2 0.509 4.469 3.960 0.000 0.000 0.310 274 G HA3 0.509 4.469 3.960 0.000 0.000 0.310 274 G C -0.878 174.329 174.900 0.512 0.000 1.123 274 G CA -0.406 44.886 45.100 0.320 0.000 0.873 274 G HN 0.709 nan 8.290 nan 0.000 0.460 275 W N 4.219 125.574 121.300 0.092 0.000 2.689 275 W HA 0.753 5.413 4.660 0.000 0.000 0.340 275 W C -2.457 174.064 176.519 0.003 0.000 1.060 275 W CA -1.015 56.320 57.345 -0.016 0.000 1.218 275 W CB 1.706 30.977 29.460 -0.314 0.000 1.410 275 W HN 0.294 nan 8.180 nan 0.000 0.528 276 L N 5.095 125.917 121.223 -0.668 0.000 2.506 276 L HA 0.443 4.783 4.340 0.000 0.000 0.257 276 L C -0.170 176.207 176.870 -0.821 0.000 0.964 276 L CA -0.985 53.628 54.840 -0.379 0.000 0.836 276 L CB 1.865 43.982 42.059 0.096 0.000 1.384 276 L HN 0.433 nan 8.230 nan 0.000 0.410 277 R N 3.301 123.468 120.500 -0.555 0.000 2.490 277 R HA 0.304 4.644 4.340 0.000 0.000 0.280 277 R C -1.632 174.248 176.300 -0.700 0.000 1.077 277 R CA -1.821 53.852 56.100 -0.711 0.000 1.065 277 R CB 0.228 30.134 30.300 -0.656 0.000 1.003 277 R HN 0.357 nan 8.270 nan 0.000 0.470 278 P HA -0.225 nan 4.420 nan 0.000 0.219 278 P C 0.878 178.048 177.300 -0.216 0.000 1.151 278 P CA 1.860 64.771 63.100 -0.316 0.000 0.850 278 P CB -0.140 31.436 31.700 -0.206 0.000 0.784 279 Y N -2.151 118.139 120.300 -0.017 0.000 2.269 279 Y HA 0.161 4.712 4.550 0.000 0.000 0.294 279 Y C 2.542 178.439 175.900 -0.004 0.000 1.120 279 Y CA 0.149 58.244 58.100 -0.008 0.000 1.159 279 Y CB -1.967 36.490 38.460 -0.005 0.000 1.024 279 Y HN -0.260 nan 8.280 nan 0.000 0.532 280 M N 0.823 120.479 119.600 0.092 0.000 2.331 280 M HA -0.200 4.280 4.480 0.000 0.000 0.260 280 M C 2.212 178.541 176.300 0.049 0.000 1.072 280 M CA 1.658 57.033 55.300 0.126 0.000 1.065 280 M CB -0.505 32.135 32.600 0.068 0.000 1.392 280 M HN 0.405 nan 8.290 nan 0.000 0.427 281 V N 0.311 120.237 119.914 0.019 0.000 2.220 281 V HA -0.268 3.852 4.120 0.000 0.000 0.246 281 V C 1.957 178.059 176.094 0.014 0.000 1.049 281 V CA 2.660 64.971 62.300 0.018 0.000 1.003 281 V CB -0.488 31.354 31.823 0.032 0.000 0.634 281 V HN 0.562 nan 8.190 nan 0.000 0.444 282 S N 0.156 115.871 115.700 0.025 0.000 2.660 282 S HA 0.005 4.475 4.470 0.000 0.000 0.228 282 S C 0.688 175.293 174.600 0.009 0.000 0.966 282 S CA 0.868 59.078 58.200 0.017 0.000 0.940 282 S CB -0.486 62.728 63.200 0.023 0.000 0.773 282 S HN 0.863 nan 8.310 nan 0.000 0.535 283 D N 0.597 121.003 120.400 0.009 0.000 2.623 283 D HA 0.297 4.937 4.640 0.000 0.000 0.252 283 D C 0.516 176.798 176.300 -0.029 0.000 1.294 283 D CA 0.147 54.142 54.000 -0.008 0.000 0.824 283 D CB 0.927 41.729 40.800 0.003 0.000 1.070 283 D HN 0.322 nan 8.370 nan 0.000 0.487 284 V N -0.549 119.346 119.914 -0.032 0.000 3.079 284 V HA -0.004 4.116 4.120 0.000 0.000 0.232 284 V C 0.894 176.951 176.094 -0.061 0.000 1.594 284 V CA -0.003 62.266 62.300 -0.053 0.000 1.153 284 V CB 0.955 32.744 31.823 -0.057 0.000 1.049 284 V HN 0.034 nan 8.190 nan 0.000 0.448 285 L N 0.140 121.332 121.223 -0.052 0.000 2.878 285 L HA 0.801 5.141 4.340 0.000 0.000 0.253 285 L C 0.813 177.666 176.870 -0.029 0.000 1.135 285 L CA 1.188 55.993 54.840 -0.058 0.000 0.943 285 L CB 0.770 42.782 42.059 -0.079 0.000 1.307 285 L HN 0.511 nan 8.230 nan 0.000 0.545 286 G N -1.338 107.451 108.800 -0.017 0.000 2.398 286 G HA2 0.402 4.362 3.960 0.000 0.000 0.251 286 G HA3 0.402 4.362 3.960 0.000 0.000 0.251 286 G C -1.872 173.028 174.900 -0.001 0.000 1.277 286 G CA -0.060 45.037 45.100 -0.006 0.000 0.927 286 G HN -0.214 nan 8.290 nan 0.000 0.477 287 V N -0.279 119.638 119.914 0.005 0.000 2.891 287 V HA 0.861 4.981 4.120 0.000 0.000 0.304 287 V C -0.227 175.873 176.094 0.011 0.000 1.171 287 V CA 0.037 62.342 62.300 0.008 0.000 0.943 287 V CB 1.298 33.124 31.823 0.004 0.000 1.037 287 V HN 2.461 nan 8.190 nan 0.000 0.427 288 A N 3.164 125.992 122.820 0.014 0.000 2.530 288 A HA 0.907 5.227 4.320 0.000 0.000 0.297 288 A C -1.348 176.246 177.584 0.017 0.000 1.059 288 A CA -0.026 52.019 52.037 0.014 0.000 0.782 288 A CB 1.693 20.701 19.000 0.014 0.000 1.301 288 A HN 1.927 nan 8.150 nan 0.000 0.394 349 S N 3.578 119.372 115.700 0.157 0.000 3.074 349 S HA 0.029 4.499 4.470 0.000 0.000 0.359 349 S C -2.104 172.573 174.600 0.128 0.000 1.207 349 S CA -0.124 58.130 58.200 0.090 0.000 1.061 349 S CB -0.566 62.662 63.200 0.047 0.000 0.769 349 S HN 0.615 nan 8.310 nan 0.000 0.512 350 P HA 0.086 nan 4.420 nan 0.000 0.261 350 P C -0.421 176.880 177.300 0.001 0.000 1.183 350 P CA -0.187 62.929 63.100 0.027 0.000 0.761 350 P CB 0.339 32.034 31.700 -0.007 0.000 0.785 351 D N 1.628 122.027 120.400 -0.001 0.000 2.388 351 D HA 0.096 4.736 4.640 0.000 0.000 0.254 351 D C 0.428 176.648 176.300 -0.134 0.000 1.111 351 D CA -0.590 53.309 54.000 -0.169 0.000 0.993 351 D CB -0.021 40.672 40.800 -0.179 0.000 1.118 351 D HN 0.394 nan 8.370 nan 0.000 0.502 352 H N 0.473 119.561 119.070 0.030 0.000 3.209 352 H HA 0.033 4.589 4.556 0.000 0.000 0.297 352 H C -1.487 173.854 175.328 0.021 0.000 0.936 352 H CA -0.357 55.703 56.048 0.020 0.000 1.392 352 H CB -0.829 28.941 29.762 0.012 0.000 1.349 352 H HN 0.344 nan 8.280 nan 0.000 0.568 353 P HA 0.072 nan 4.420 nan 0.000 0.272 353 P C 0.899 178.239 177.300 0.067 0.000 1.240 353 P CA -0.284 62.859 63.100 0.072 0.000 0.791 353 P CB 0.893 32.625 31.700 0.053 0.000 0.978 354 G N 0.021 108.849 108.800 0.047 0.000 2.568 354 G HA2 0.039 3.999 3.960 0.000 0.000 0.212 354 G HA3 0.039 3.999 3.960 0.000 0.000 0.212 354 G C -0.113 174.803 174.900 0.027 0.000 1.821 354 G CA -0.109 45.013 45.100 0.037 0.000 0.904 354 G HN 0.662 nan 8.290 nan 0.000 0.566 355 C N 0.885 120.198 119.300 0.021 0.000 2.692 355 C HA 0.220 4.680 4.460 0.000 0.000 0.409 355 C C 1.268 176.267 174.990 0.015 0.000 1.284 355 C CA -0.865 58.162 59.018 0.015 0.000 1.909 355 C CB -1.001 26.747 27.740 0.013 0.000 2.713 355 C HN 0.422 nan 8.230 nan 0.000 0.649 356 L N 2.287 123.517 121.223 0.011 0.000 2.558 356 L HA -0.142 4.198 4.340 0.000 0.000 0.301 356 L C 1.730 178.607 176.870 0.011 0.000 1.267 356 L CA 0.332 55.178 54.840 0.010 0.000 0.854 356 L CB 0.225 42.288 42.059 0.007 0.000 1.103 356 L HN 0.779 nan 8.230 nan 0.000 0.522 357 M N 0.575 120.182 119.600 0.011 0.000 2.113 357 M HA -0.288 4.192 4.480 0.000 0.000 0.255 357 M C 1.100 177.405 176.300 0.009 0.000 1.073 357 M CA 2.061 57.367 55.300 0.011 0.000 1.091 357 M CB -0.295 32.311 32.600 0.010 0.000 1.309 357 M HN 0.641 nan 8.290 nan 0.000 0.407 358 E N -0.555 119.649 120.200 0.007 0.000 3.547 358 E HA -0.265 4.085 4.350 0.000 0.000 0.300 358 E C 0.265 176.869 176.600 0.005 0.000 0.857 358 E CA 0.586 56.989 56.400 0.006 0.000 1.039 358 E CB -1.955 27.748 29.700 0.006 0.000 1.524 358 E HN 0.702 nan 8.360 nan 0.000 0.457 359 N N 0.000 118.704 118.700 0.006 0.000 1.763 359 N HA 0.000 4.740 4.740 0.000 0.000 0.220 359 N CA 0.000 53.053 53.050 0.005 0.000 0.885 359 N CB 0.000 38.490 38.487 0.006 0.000 1.341 359 N HN 0.000 nan 8.380 nan 0.000 0.667