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 1yga_1_B DATA FIRST_RESID 7 DATA SEQUENCE DNKYGVITIG DEKKFQATIA PLGATLVDLK VNGQSVVQGY SNVQDYLTDG DATA SEQUENCE NMMGATVGRY ANRIAKGVFS LDDGPHKLTV NNCGNTNHSS ISSLNLKQYK DATA SEQUENCE ASPVENPSKG VYVVEFKLLD DHTQPNPNEF PGDLEVTVKY TLNVAEMTLD DATA SEQUENCE MEYQAQLVRG DATPINMTNH SYFNLNKVKS EKSIRGTEVK VCSNKSLEVT DATA SEQUENCE EGALLPTGKI IERNIATFDS TKPTVLHEDT PVFDCTFIID ANKDLKTTDS DATA SEQUENCE VSVNKLVPVF KAYHPESHIK FEVSTTEPTV HLYTGDNLCG KFVPRSGFAV DATA SEQUENCE QQGRYVDAIN RDEWRGCVLL KRGEVYTSKT QYKFDI 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.290 176.300 -0.017 0.000 2.045 7 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 7 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 8 N N 0.819 119.509 118.700 -0.016 0.000 2.525 8 N HA 0.109 4.837 4.740 -0.020 0.000 0.271 8 N C 0.946 176.401 175.510 -0.091 0.000 1.194 8 N CA -0.606 52.422 53.050 -0.037 0.000 0.964 8 N CB 2.218 40.705 38.487 -0.000 0.000 1.126 8 N HN -0.107 nan 8.380 nan 0.000 0.452 9 K N 0.787 121.058 120.400 -0.215 0.000 2.097 9 K HA -0.149 4.159 4.320 -0.020 0.000 0.206 9 K C 0.050 176.354 176.600 -0.494 0.000 1.049 9 K CA 1.211 57.240 56.287 -0.431 0.000 0.933 9 K CB -0.089 31.979 32.500 -0.720 0.000 0.717 9 K HN 0.693 nan 8.250 nan 0.000 0.442 10 Y N 0.057 120.375 120.300 0.030 0.000 2.683 10 Y HA 0.303 4.840 4.550 -0.020 0.000 0.297 10 Y C 0.774 176.693 175.900 0.031 0.000 1.147 10 Y CA -0.485 57.635 58.100 0.033 0.000 1.274 10 Y CB 0.250 38.730 38.460 0.034 0.000 1.143 10 Y HN -0.017 nan 8.280 nan 0.000 0.527 11 G N 0.311 109.164 108.800 0.089 0.000 2.528 11 G HA2 0.534 4.482 3.960 -0.020 0.000 0.289 11 G HA3 0.534 4.482 3.960 -0.020 0.000 0.289 11 G C -0.422 174.514 174.900 0.060 0.000 1.192 11 G CA -0.326 44.816 45.100 0.071 0.000 0.921 11 G HN 0.102 nan 8.290 nan 0.000 0.512 12 V N -2.016 117.925 119.914 0.044 0.000 3.113 12 V HA 0.789 4.897 4.120 -0.020 0.000 0.316 12 V C -0.431 175.675 176.094 0.021 0.000 1.125 12 V CA -1.288 61.026 62.300 0.024 0.000 1.026 12 V CB 1.953 33.780 31.823 0.006 0.000 1.080 12 V HN 0.606 nan 8.190 nan 0.000 0.444 13 I N 1.865 122.445 120.570 0.016 0.000 2.468 13 I HA 0.476 4.634 4.170 -0.020 0.000 0.285 13 I C -0.109 175.980 176.117 -0.046 0.000 1.039 13 I CA -0.317 60.986 61.300 0.006 0.000 1.074 13 I CB 2.228 40.265 38.000 0.062 0.000 1.228 13 I HN 0.930 nan 8.210 nan 0.000 0.436 14 T N 5.329 119.837 114.554 -0.077 0.000 2.837 14 T HA 0.801 5.139 4.350 -0.020 0.000 0.285 14 T C -0.330 174.262 174.700 -0.179 0.000 0.984 14 T CA -0.622 61.405 62.100 -0.123 0.000 1.049 14 T CB 1.503 70.303 68.868 -0.114 0.000 0.947 14 T HN 0.501 nan 8.240 nan 0.000 0.472 15 I N -0.848 119.590 120.570 -0.220 0.000 2.647 15 I HA 0.858 5.016 4.170 -0.020 0.000 0.295 15 I C 0.305 176.202 176.117 -0.367 0.000 1.078 15 I CA -0.835 60.254 61.300 -0.352 0.000 1.048 15 I CB 1.663 39.555 38.000 -0.180 0.000 1.239 15 I HN 1.149 nan 8.210 nan 0.000 0.421 16 G N 3.833 112.235 108.800 -0.664 0.000 2.447 16 G HA2 -0.113 3.834 3.960 -0.020 0.000 0.220 16 G HA3 -0.113 3.834 3.960 -0.020 0.000 0.220 16 G C -1.707 173.121 174.900 -0.119 0.000 1.261 16 G CA -0.205 44.773 45.100 -0.204 0.000 1.000 16 G HN 0.985 nan 8.290 nan 0.000 0.515 17 D N -0.027 120.395 120.400 0.036 0.000 2.349 17 D HA 0.410 5.038 4.640 -0.020 0.000 0.232 17 D C 1.203 177.508 176.300 0.007 0.000 1.071 17 D CA -0.220 53.803 54.000 0.039 0.000 0.832 17 D CB 1.598 42.461 40.800 0.105 0.000 1.086 17 D HN 0.559 nan 8.370 nan 0.000 0.504 18 E N 2.775 122.960 120.200 -0.025 0.000 2.209 18 E HA -0.202 4.136 4.350 -0.020 0.000 0.196 18 E C 0.836 177.431 176.600 -0.009 0.000 0.993 18 E CA 1.172 57.551 56.400 -0.035 0.000 0.819 18 E CB 0.367 30.044 29.700 -0.039 0.000 0.745 18 E HN 0.393 nan 8.360 nan 0.000 0.477 19 K N -0.468 119.940 120.400 0.014 0.000 2.365 19 K HA 0.012 4.320 4.320 -0.020 0.000 0.197 19 K C 1.600 178.229 176.600 0.049 0.000 1.042 19 K CA 0.629 56.932 56.287 0.025 0.000 0.987 19 K CB 0.362 32.879 32.500 0.027 0.000 0.779 19 K HN -0.009 nan 8.250 nan 0.000 0.484 20 K N -0.751 119.695 120.400 0.078 0.000 2.448 20 K HA 0.178 4.486 4.320 -0.020 0.000 0.220 20 K C -0.438 176.300 176.600 0.229 0.000 1.259 20 K CA 0.020 56.384 56.287 0.129 0.000 0.810 20 K CB 0.549 33.130 32.500 0.135 0.000 1.540 20 K HN -0.119 nan 8.250 nan 0.000 0.434 21 F N 2.349 122.309 119.950 0.017 0.000 2.730 21 F HA 0.330 4.843 4.527 -0.024 0.000 0.335 21 F C -1.654 174.153 175.800 0.012 0.000 1.212 21 F CA -0.551 57.455 58.000 0.010 0.000 1.016 21 F CB 1.747 40.783 39.000 0.060 0.000 1.290 21 F HN -0.068 nan 8.300 nan 0.000 0.495 22 Q N 4.509 124.082 119.800 -0.378 0.000 2.359 22 Q HA 0.857 5.185 4.340 -0.020 0.000 0.274 22 Q C -1.966 173.779 176.000 -0.426 0.000 1.074 22 Q CA -0.908 54.696 55.803 -0.330 0.000 0.810 22 Q CB 2.400 31.027 28.738 -0.186 0.000 1.342 22 Q HN 0.806 nan 8.270 nan 0.000 0.427 23 A N 2.262 124.879 122.820 -0.339 0.000 2.343 23 A HA 0.704 5.012 4.320 -0.020 0.000 0.316 23 A C -0.938 176.517 177.584 -0.214 0.000 1.104 23 A CA -0.504 51.362 52.037 -0.285 0.000 0.768 23 A CB 1.886 20.731 19.000 -0.258 0.000 1.213 23 A HN 0.631 nan 8.150 nan 0.000 0.456 24 T N 2.895 117.336 114.554 -0.188 0.000 2.758 24 T HA 0.592 4.930 4.350 -0.020 0.000 0.285 24 T C -0.408 174.180 174.700 -0.187 0.000 0.981 24 T CA 0.188 62.198 62.100 -0.149 0.000 0.965 24 T CB 0.037 68.845 68.868 -0.101 0.000 0.927 24 T HN 0.436 nan 8.240 nan 0.000 0.448 25 I N 2.395 122.854 120.570 -0.185 0.000 2.498 25 I HA 0.657 4.815 4.170 -0.020 0.000 0.290 25 I C 0.046 176.061 176.117 -0.171 0.000 1.032 25 I CA -1.140 59.997 61.300 -0.272 0.000 1.073 25 I CB 1.853 39.613 38.000 -0.401 0.000 1.251 25 I HN 0.622 nan 8.210 nan 0.000 0.426 26 A N 6.841 129.497 122.820 -0.273 0.000 2.305 26 A HA 0.681 4.989 4.320 -0.020 0.000 0.322 26 A C -2.092 175.315 177.584 -0.296 0.000 1.187 26 A CA -1.646 50.282 52.037 -0.182 0.000 0.825 26 A CB 0.683 19.594 19.000 -0.147 0.000 1.164 26 A HN 0.535 nan 8.150 nan 0.000 0.498 27 P HA -0.108 nan 4.420 nan 0.000 0.219 27 P C 0.497 177.784 177.300 -0.023 0.000 1.146 27 P CA 0.495 63.625 63.100 0.050 0.000 0.808 27 P CB 0.002 31.828 31.700 0.210 0.000 0.779 28 L N 0.195 121.394 121.223 -0.040 0.000 2.600 28 L HA 0.298 4.626 4.340 -0.020 0.000 0.278 28 L C 1.218 178.054 176.870 -0.057 0.000 1.139 28 L CA 0.667 55.513 54.840 0.010 0.000 0.933 28 L CB -1.480 40.615 42.059 0.060 0.000 1.266 28 L HN 0.311 nan 8.230 nan 0.000 0.471 29 G N 3.764 112.618 108.800 0.091 0.000 2.168 29 G HA2 -0.128 3.820 3.960 -0.020 0.000 0.263 29 G HA3 -0.128 3.820 3.960 -0.020 0.000 0.263 29 G C 0.855 175.491 174.900 -0.440 0.000 0.977 29 G CA 0.392 45.507 45.100 0.026 0.000 0.659 29 G HN 2.212 nan 8.290 nan 0.000 0.533 30 A N -1.826 120.544 122.820 -0.750 0.000 2.687 30 A HA -0.014 4.294 4.320 -0.020 0.000 0.299 30 A C 0.830 178.059 177.584 -0.591 0.000 1.497 30 A CA 2.017 53.403 52.037 -1.085 0.000 0.751 30 A CB -2.180 16.064 19.000 -1.260 0.000 1.048 30 A HN 1.814 nan 8.150 nan 0.000 0.464 31 T N 0.459 114.710 114.554 -0.505 0.000 2.832 31 T HA 0.416 4.754 4.350 -0.020 0.000 0.296 31 T C 0.330 174.810 174.700 -0.368 0.000 0.968 31 T CA 0.141 62.001 62.100 -0.400 0.000 1.107 31 T CB 0.983 69.517 68.868 -0.556 0.000 0.916 31 T HN 0.962 nan 8.240 nan 0.000 0.517 32 L N 6.526 127.615 121.223 -0.223 0.000 2.401 32 L HA 0.222 4.550 4.340 -0.020 0.000 0.283 32 L C 1.091 177.868 176.870 -0.155 0.000 1.151 32 L CA 0.347 55.078 54.840 -0.180 0.000 0.942 32 L CB -0.390 41.664 42.059 -0.008 0.000 1.283 32 L HN 0.559 nan 8.230 nan 0.000 0.442 33 V N 2.517 122.330 119.914 -0.168 0.000 2.358 33 V HA -0.021 4.087 4.120 -0.020 0.000 0.246 33 V C 0.783 176.871 176.094 -0.010 0.000 1.047 33 V CA 1.448 63.730 62.300 -0.029 0.000 1.035 33 V CB -0.520 31.302 31.823 -0.002 0.000 0.658 33 V HN 0.800 nan 8.190 nan 0.000 0.452 34 D N -2.039 118.315 120.400 -0.077 0.000 2.599 34 D HA 0.573 5.201 4.640 -0.020 0.000 0.252 34 D C -1.788 174.427 176.300 -0.142 0.000 1.232 34 D CA -0.417 53.526 54.000 -0.095 0.000 0.819 34 D CB 2.424 43.178 40.800 -0.077 0.000 1.401 34 D HN -0.035 nan 8.370 nan 0.000 0.429 35 L N 1.304 122.427 121.223 -0.166 0.000 2.639 35 L HA 0.440 4.768 4.340 -0.020 0.000 0.264 35 L C -1.586 175.122 176.870 -0.270 0.000 0.948 35 L CA -0.277 54.415 54.840 -0.246 0.000 0.912 35 L CB 1.437 43.395 42.059 -0.168 0.000 1.294 35 L HN 0.299 nan 8.230 nan 0.000 0.412 36 K N 4.391 124.612 120.400 -0.298 0.000 2.244 36 K HA 0.781 5.089 4.320 -0.020 0.000 0.260 36 K C -0.948 175.561 176.600 -0.151 0.000 0.951 36 K CA -0.909 55.255 56.287 -0.205 0.000 0.826 36 K CB 2.653 35.071 32.500 -0.136 0.000 1.108 36 K HN 0.444 nan 8.250 nan 0.000 0.433 37 V N 0.694 120.550 119.914 -0.097 0.000 2.350 37 V HA 0.377 4.485 4.120 -0.020 0.000 0.285 37 V C -0.314 175.803 176.094 0.039 0.000 1.014 37 V CA -0.805 61.520 62.300 0.041 0.000 0.831 37 V CB 0.867 32.647 31.823 -0.071 0.000 1.000 37 V HN 0.866 nan 8.190 nan 0.000 0.433 38 N N 3.901 122.647 118.700 0.076 0.000 2.758 38 N HA -0.172 4.556 4.740 -0.020 0.000 0.248 38 N C 1.237 176.761 175.510 0.024 0.000 1.076 38 N CA 1.883 54.966 53.050 0.054 0.000 0.696 38 N CB -1.354 37.168 38.487 0.058 0.000 0.979 38 N HN 2.102 nan 8.380 nan 0.000 0.550 39 G N -0.950 107.854 108.800 0.007 0.000 2.184 39 G HA2 -0.376 3.572 3.960 -0.020 0.000 0.264 39 G HA3 -0.376 3.572 3.960 -0.020 0.000 0.264 39 G C -0.102 174.780 174.900 -0.030 0.000 0.975 39 G CA 0.774 45.866 45.100 -0.014 0.000 0.642 39 G HN 0.706 nan 8.290 nan 0.000 0.536 40 Q N 0.742 120.522 119.800 -0.034 0.000 2.290 40 Q HA 0.617 4.945 4.340 -0.020 0.000 0.259 40 Q C 0.260 176.212 176.000 -0.080 0.000 0.941 40 Q CA -0.202 55.572 55.803 -0.048 0.000 0.912 40 Q CB 1.104 29.821 28.738 -0.034 0.000 1.244 40 Q HN 0.252 nan 8.270 nan 0.000 0.441 41 S N 2.275 117.927 115.700 -0.079 0.000 2.533 41 S HA 0.138 4.596 4.470 -0.020 0.000 0.282 41 S C 0.505 175.045 174.600 -0.100 0.000 1.304 41 S CA -0.279 57.862 58.200 -0.098 0.000 1.063 41 S CB 0.495 63.649 63.200 -0.077 0.000 0.881 41 S HN 0.597 nan 8.310 nan 0.000 0.493 42 V N 3.169 123.005 119.914 -0.130 0.000 3.276 42 V HA 0.477 4.585 4.120 -0.020 0.000 0.319 42 V C -0.055 175.986 176.094 -0.088 0.000 1.427 42 V CA 0.019 62.261 62.300 -0.097 0.000 1.102 42 V CB -0.437 31.298 31.823 -0.147 0.000 1.020 42 V HN 0.696 nan 8.190 nan 0.000 0.456 43 V N -3.371 116.456 119.914 -0.146 0.000 3.049 43 V HA 0.672 4.780 4.120 -0.020 0.000 0.309 43 V C -0.808 175.177 176.094 -0.181 0.000 1.148 43 V CA -0.746 61.410 62.300 -0.241 0.000 0.990 43 V CB 2.089 33.720 31.823 -0.320 0.000 1.039 43 V HN 0.182 nan 8.190 nan 0.000 0.430 44 Q N 1.130 120.796 119.800 -0.223 0.000 2.306 44 Q HA 0.811 5.139 4.340 -0.020 0.000 0.241 44 Q C 0.299 176.161 176.000 -0.229 0.000 0.948 44 Q CA 0.632 56.300 55.803 -0.224 0.000 0.886 44 Q CB 1.652 30.112 28.738 -0.463 0.000 1.227 44 Q HN 1.386 nan 8.270 nan 0.000 0.457 45 G N 0.262 108.972 108.800 -0.150 0.000 2.427 45 G HA2 0.441 4.389 3.960 -0.020 0.000 0.306 45 G HA3 0.441 4.389 3.960 -0.020 0.000 0.306 45 G C -2.006 172.736 174.900 -0.263 0.000 1.280 45 G CA -0.654 44.356 45.100 -0.150 0.000 0.837 45 G HN 0.408 nan 8.290 nan 0.000 0.482 46 Y N -0.250 120.042 120.300 -0.013 0.000 2.524 46 Y HA 0.513 5.051 4.550 -0.020 0.000 0.344 46 Y C 1.507 177.417 175.900 0.016 0.000 1.012 46 Y CA -0.469 57.574 58.100 -0.095 0.000 1.068 46 Y CB 2.697 40.944 38.460 -0.355 0.000 1.249 46 Y HN 0.446 nan 8.280 nan 0.000 0.468 47 S N 0.491 116.290 115.700 0.165 0.000 2.362 47 S HA -0.118 4.340 4.470 -0.020 0.000 0.221 47 S C 0.508 175.168 174.600 0.100 0.000 1.032 47 S CA 0.706 58.964 58.200 0.097 0.000 0.973 47 S CB -0.192 63.034 63.200 0.045 0.000 0.849 47 S HN 0.585 nan 8.310 nan 0.000 0.465 48 N N 1.615 120.353 118.700 0.063 0.000 2.414 48 N HA 0.185 4.913 4.740 -0.020 0.000 0.256 48 N C 0.585 176.118 175.510 0.039 0.000 1.029 48 N CA -0.093 52.964 53.050 0.012 0.000 0.948 48 N CB 1.157 39.597 38.487 -0.078 0.000 1.102 48 N HN -0.111 nan 8.380 nan 0.000 0.496 49 V N 3.414 123.415 119.914 0.145 0.000 2.720 49 V HA -0.216 3.892 4.120 -0.020 0.000 0.256 49 V C 2.276 178.458 176.094 0.146 0.000 1.082 49 V CA 1.540 64.028 62.300 0.313 0.000 1.101 49 V CB -0.689 31.308 31.823 0.291 0.000 0.693 49 V HN 0.748 nan 8.190 nan 0.000 0.479 50 Q N -0.138 119.517 119.800 -0.242 0.000 2.226 50 Q HA -0.245 4.082 4.340 -0.020 0.000 0.204 50 Q C 1.679 177.471 176.000 -0.347 0.000 0.975 50 Q CA 1.593 57.039 55.803 -0.596 0.000 0.866 50 Q CB -0.053 28.204 28.738 -0.801 0.000 0.915 50 Q HN 0.614 nan 8.270 nan 0.000 0.440 51 D N -0.732 119.427 120.400 -0.402 0.000 2.310 51 D HA -0.140 4.488 4.640 -0.020 0.000 0.212 51 D C 0.916 176.824 176.300 -0.654 0.000 0.965 51 D CA 0.814 54.399 54.000 -0.691 0.000 0.879 51 D CB -0.115 39.932 40.800 -1.255 0.000 0.921 51 D HN 0.401 nan 8.370 nan 0.000 0.510 52 Y N 0.488 120.641 120.300 -0.246 0.000 2.373 52 Y HA 0.004 4.542 4.550 -0.020 0.000 0.293 52 Y C 2.250 178.149 175.900 -0.002 0.000 1.129 52 Y CA 0.413 58.519 58.100 0.010 0.000 1.226 52 Y CB -0.211 38.313 38.460 0.107 0.000 1.000 52 Y HN -0.030 nan 8.280 nan 0.000 0.549 53 L N -0.680 120.599 121.223 0.093 0.000 2.083 53 L HA -0.202 4.126 4.340 -0.020 0.000 0.209 53 L C 2.143 179.030 176.870 0.029 0.000 1.083 53 L CA 1.987 56.868 54.840 0.068 0.000 0.752 53 L CB -0.751 41.331 42.059 0.038 0.000 0.899 53 L HN 0.324 nan 8.230 nan 0.000 0.433 54 T N -5.295 109.240 114.554 -0.032 0.000 3.069 54 T HA 0.045 4.383 4.350 -0.020 0.000 0.252 54 T C 0.409 175.109 174.700 -0.001 0.000 1.053 54 T CA -0.450 61.633 62.100 -0.028 0.000 0.964 54 T CB -0.281 68.546 68.868 -0.067 0.000 1.005 54 T HN 0.138 nan 8.240 nan 0.000 0.532 55 D N 1.196 121.611 120.400 0.025 0.000 2.488 55 D HA 0.348 4.976 4.640 -0.020 0.000 0.238 55 D C 1.058 177.427 176.300 0.114 0.000 1.138 55 D CA 0.440 54.513 54.000 0.123 0.000 0.873 55 D CB 0.381 41.340 40.800 0.266 0.000 1.183 55 D HN 0.272 nan 8.370 nan 0.000 0.458 56 G N 2.842 111.712 108.800 0.117 0.000 3.936 56 G HA2 0.052 4.000 3.960 -0.020 0.000 0.296 56 G HA3 0.052 4.000 3.960 -0.020 0.000 0.296 56 G C 0.228 175.185 174.900 0.096 0.000 1.121 56 G CA -0.412 44.744 45.100 0.093 0.000 0.899 56 G HN 0.559 nan 8.290 nan 0.000 0.542 57 N N 0.249 119.002 118.700 0.089 0.000 2.143 57 N HA 0.053 4.781 4.740 -0.020 0.000 0.222 57 N C 0.969 176.482 175.510 0.005 0.000 1.264 57 N CA -0.263 52.831 53.050 0.073 0.000 0.897 57 N CB 0.589 39.050 38.487 -0.045 0.000 1.092 57 N HN 0.043 nan 8.380 nan 0.000 0.516 58 M N -0.047 119.533 119.600 -0.035 0.000 2.751 58 M HA -0.176 4.292 4.480 -0.020 0.000 0.199 58 M C 0.099 176.384 176.300 -0.024 0.000 0.550 58 M CA 0.350 55.551 55.300 -0.164 0.000 0.640 58 M CB -2.169 30.053 32.600 -0.631 0.000 2.351 58 M HN 0.238 nan 8.290 nan 0.000 0.613 59 M N 1.612 121.293 119.600 0.136 0.000 2.323 59 M HA 0.297 4.765 4.480 -0.020 0.000 0.386 59 M C 1.450 177.881 176.300 0.218 0.000 1.525 59 M CA 1.663 57.059 55.300 0.161 0.000 0.914 59 M CB -0.245 32.325 32.600 -0.050 0.000 2.042 59 M HN 0.654 nan 8.290 nan 0.000 0.483 60 G N 4.726 113.612 108.800 0.143 0.000 2.424 60 G HA2 0.002 3.950 3.960 -0.020 0.000 0.294 60 G HA3 0.002 3.950 3.960 -0.020 0.000 0.294 60 G C 0.027 174.934 174.900 0.012 0.000 0.939 60 G CA 0.500 45.619 45.100 0.031 0.000 1.143 60 G HN 1.404 nan 8.290 nan 0.000 0.507 61 A N -0.297 122.541 122.820 0.030 0.000 2.337 61 A HA 0.882 5.190 4.320 -0.020 0.000 0.331 61 A C 0.375 177.952 177.584 -0.011 0.000 1.137 61 A CA -0.132 51.898 52.037 -0.013 0.000 0.807 61 A CB 1.353 20.350 19.000 -0.005 0.000 1.250 61 A HN 0.598 nan 8.150 nan 0.000 0.468 62 T N 1.968 116.486 114.554 -0.059 0.000 2.747 62 T HA 0.421 4.759 4.350 -0.020 0.000 0.301 62 T C -0.104 174.530 174.700 -0.109 0.000 0.952 62 T CA -0.072 61.971 62.100 -0.095 0.000 0.983 62 T CB 0.026 68.785 68.868 -0.181 0.000 0.930 62 T HN 0.409 nan 8.240 nan 0.000 0.494 63 V N 3.372 123.225 119.914 -0.102 0.000 2.498 63 V HA 0.809 4.917 4.120 -0.020 0.000 0.279 63 V C 0.823 176.841 176.094 -0.127 0.000 1.048 63 V CA -0.331 61.920 62.300 -0.082 0.000 0.967 63 V CB 1.103 32.890 31.823 -0.059 0.000 0.988 63 V HN 1.027 nan 8.190 nan 0.000 0.473 64 G N 3.675 112.419 108.800 -0.094 0.000 2.646 64 G HA2 0.445 4.393 3.960 -0.020 0.000 0.291 64 G HA3 0.445 4.393 3.960 -0.020 0.000 0.291 64 G C -0.229 174.586 174.900 -0.141 0.000 1.445 64 G CA -0.868 44.132 45.100 -0.166 0.000 0.814 64 G HN 0.503 nan 8.290 nan 0.000 0.495 65 R N -1.097 119.199 120.500 -0.341 0.000 2.299 65 R HA 0.132 4.460 4.340 -0.020 0.000 0.197 65 R C -0.490 175.573 176.300 -0.395 0.000 0.971 65 R CA 0.463 56.272 56.100 -0.485 0.000 1.030 65 R CB 0.245 30.073 30.300 -0.785 0.000 0.932 65 R HN 0.413 nan 8.270 nan 0.000 0.477 66 Y N 0.395 120.502 120.300 -0.322 0.000 2.322 66 Y HA 0.417 4.956 4.550 -0.019 0.000 0.324 66 Y C -0.702 175.215 175.900 0.029 0.000 1.027 66 Y CA -1.032 56.987 58.100 -0.134 0.000 1.179 66 Y CB 1.279 39.711 38.460 -0.046 0.000 1.136 66 Y HN -0.030 nan 8.280 nan 0.000 0.449 67 A N 4.883 127.682 122.820 -0.034 0.000 2.304 67 A HA 0.417 4.725 4.320 -0.020 0.000 0.271 67 A C 0.501 178.211 177.584 0.210 0.000 1.091 67 A CA 0.175 52.313 52.037 0.168 0.000 0.812 67 A CB 0.215 19.244 19.000 0.049 0.000 1.056 67 A HN 1.018 nan 8.150 nan 0.000 0.489 68 N N -0.947 117.865 118.700 0.186 0.000 2.615 68 N HA -0.181 4.547 4.740 -0.020 0.000 0.167 68 N C -0.273 175.202 175.510 -0.059 0.000 0.858 68 N CA 1.351 54.312 53.050 -0.149 0.000 0.890 68 N CB -0.417 38.029 38.487 -0.068 0.000 0.837 68 N HN 0.820 nan 8.380 nan 0.000 0.671 69 R N 0.602 121.092 120.500 -0.017 0.000 2.459 69 R HA 0.614 4.942 4.340 -0.020 0.000 0.281 69 R C -0.257 176.098 176.300 0.092 0.000 1.050 69 R CA -0.119 55.997 56.100 0.027 0.000 1.055 69 R CB 0.601 30.904 30.300 0.005 0.000 1.045 69 R HN 0.384 nan 8.270 nan 0.000 0.495 70 I N 1.990 122.582 120.570 0.037 0.000 2.439 70 I HA 0.237 4.395 4.170 -0.020 0.000 0.283 70 I C -0.060 176.071 176.117 0.023 0.000 1.023 70 I CA -0.839 60.458 61.300 -0.004 0.000 1.100 70 I CB 1.911 39.872 38.000 -0.064 0.000 1.238 70 I HN 0.724 nan 8.210 nan 0.000 0.445 71 A N 5.921 128.763 122.820 0.037 0.000 2.580 71 A HA 0.049 4.357 4.320 -0.020 0.000 0.244 71 A C 1.105 178.699 177.584 0.017 0.000 1.045 71 A CA 0.550 52.605 52.037 0.031 0.000 0.761 71 A CB -0.259 18.763 19.000 0.036 0.000 0.962 71 A HN 0.939 nan 8.150 nan 0.000 0.512 72 K N 1.221 121.625 120.400 0.007 0.000 3.274 72 K HA -0.260 4.048 4.320 -0.020 0.000 0.305 72 K C 0.987 177.576 176.600 -0.019 0.000 1.225 72 K CA 1.173 57.456 56.287 -0.007 0.000 0.904 72 K CB -2.076 30.417 32.500 -0.012 0.000 1.227 72 K HN 2.397 nan 8.250 nan 0.000 0.453 73 G N -0.504 108.290 108.800 -0.010 0.000 2.225 73 G HA2 -0.295 3.653 3.960 -0.020 0.000 0.267 73 G HA3 -0.295 3.653 3.960 -0.020 0.000 0.267 73 G C -0.003 174.863 174.900 -0.057 0.000 1.024 73 G CA 0.339 45.425 45.100 -0.023 0.000 0.784 73 G HN 0.263 nan 8.290 nan 0.000 0.507 74 V N -0.010 119.883 119.914 -0.034 0.000 2.789 74 V HA 0.891 4.999 4.120 -0.020 0.000 0.311 74 V C -0.221 175.885 176.094 0.020 0.000 1.073 74 V CA -0.525 61.712 62.300 -0.104 0.000 0.921 74 V CB 1.890 33.652 31.823 -0.102 0.000 1.009 74 V HN 0.907 nan 8.190 nan 0.000 0.426 75 F N 0.599 120.542 119.950 -0.013 0.000 2.631 75 F HA 0.861 5.376 4.527 -0.020 0.000 0.308 75 F C -0.535 175.304 175.800 0.065 0.000 1.097 75 F CA -0.923 57.080 58.000 0.004 0.000 0.952 75 F CB 1.671 40.655 39.000 -0.027 0.000 1.307 75 F HN 0.249 nan 8.300 nan 0.000 0.450 76 S N 2.977 118.841 115.700 0.274 0.000 2.454 76 S HA 0.799 5.257 4.470 -0.020 0.000 0.306 76 S C -0.430 174.345 174.600 0.290 0.000 1.100 76 S CA -0.642 57.681 58.200 0.204 0.000 1.087 76 S CB 1.331 64.587 63.200 0.095 0.000 1.019 76 S HN 0.632 nan 8.310 nan 0.000 0.480 77 L N 1.119 122.527 121.223 0.308 0.000 2.558 77 L HA 0.503 4.831 4.340 -0.020 0.000 0.260 77 L C 0.743 177.712 176.870 0.166 0.000 1.130 77 L CA -0.896 54.095 54.840 0.251 0.000 1.049 77 L CB 0.495 42.725 42.059 0.285 0.000 1.758 77 L HN 0.430 nan 8.230 nan 0.000 0.555 78 D N 0.082 120.563 120.400 0.136 0.000 2.178 78 D HA -0.124 4.504 4.640 -0.020 0.000 0.202 78 D C 0.704 177.053 176.300 0.082 0.000 0.974 78 D CA 0.995 55.050 54.000 0.092 0.000 0.841 78 D CB -0.119 40.726 40.800 0.075 0.000 0.953 78 D HN 0.497 nan 8.370 nan 0.000 0.478 79 D N -0.119 120.352 120.400 0.118 0.000 2.538 79 D HA 0.268 4.896 4.640 -0.020 0.000 0.234 79 D C 1.072 177.375 176.300 0.006 0.000 1.191 79 D CA 0.028 54.073 54.000 0.075 0.000 0.828 79 D CB -0.342 40.521 40.800 0.106 0.000 0.981 79 D HN 0.137 nan 8.370 nan 0.000 0.490 80 G N 1.178 109.984 108.800 0.010 0.000 2.725 80 G HA2 -0.185 3.763 3.960 -0.020 0.000 0.220 80 G HA3 -0.185 3.763 3.960 -0.020 0.000 0.220 80 G C -2.810 172.033 174.900 -0.094 0.000 1.357 80 G CA -0.577 44.489 45.100 -0.056 0.000 0.866 80 G HN 0.301 nan 8.290 nan 0.000 0.548 81 P HA 0.314 nan 4.420 nan 0.000 0.274 81 P C -0.866 176.140 177.300 -0.489 0.000 1.237 81 P CA 0.015 62.986 63.100 -0.216 0.000 0.793 81 P CB 0.694 32.291 31.700 -0.173 0.000 0.977 82 H N 0.306 119.058 119.070 -0.530 0.000 2.744 82 H HA 0.265 4.809 4.556 -0.020 0.000 0.339 82 H C -0.132 174.809 175.328 -0.645 0.000 1.004 82 H CA -0.603 55.059 56.048 -0.643 0.000 1.257 82 H CB 2.207 31.377 29.762 -0.988 0.000 1.552 82 H HN 0.404 nan 8.280 nan 0.000 0.522 83 K N 4.444 124.659 120.400 -0.308 0.000 2.156 83 K HA 0.457 4.765 4.320 -0.020 0.000 0.271 83 K C -0.903 175.574 176.600 -0.206 0.000 0.995 83 K CA -0.526 55.619 56.287 -0.236 0.000 0.890 83 K CB 0.872 33.273 32.500 -0.164 0.000 1.073 83 K HN 0.458 nan 8.250 nan 0.000 0.454 84 L N 2.143 123.257 121.223 -0.182 0.000 2.333 84 L HA 0.346 4.674 4.340 -0.020 0.000 0.269 84 L C 0.103 176.920 176.870 -0.089 0.000 1.010 84 L CA -1.090 53.655 54.840 -0.159 0.000 0.818 84 L CB 2.017 43.971 42.059 -0.176 0.000 1.306 84 L HN 0.612 nan 8.230 nan 0.000 0.430 85 T N 2.222 116.738 114.554 -0.062 0.000 2.817 85 T HA 0.213 4.551 4.350 -0.020 0.000 0.295 85 T C 0.200 174.891 174.700 -0.016 0.000 0.958 85 T CA -0.408 61.673 62.100 -0.031 0.000 1.157 85 T CB 0.493 69.353 68.868 -0.012 0.000 0.898 85 T HN 0.396 nan 8.240 nan 0.000 0.536 86 V N 2.395 122.300 119.914 -0.014 0.000 3.003 86 V HA 0.523 4.630 4.120 -0.020 0.000 0.305 86 V C 0.698 176.796 176.094 0.007 0.000 1.078 86 V CA -0.625 61.673 62.300 -0.005 0.000 1.083 86 V CB 1.013 32.831 31.823 -0.008 0.000 1.039 86 V HN 0.965 nan 8.190 nan 0.000 0.481 87 N N -0.213 118.494 118.700 0.012 0.000 1.938 87 N HA 0.108 4.836 4.740 -0.020 0.000 0.225 87 N C -0.512 175.008 175.510 0.017 0.000 1.400 87 N CA -0.153 52.908 53.050 0.019 0.000 0.772 87 N CB -0.106 38.401 38.487 0.033 0.000 1.124 87 N HN 0.759 nan 8.380 nan 0.000 0.513 88 N N 0.875 119.580 118.700 0.009 0.000 2.629 88 N HA 0.156 4.884 4.740 -0.020 0.000 0.277 88 N C -0.738 174.775 175.510 0.005 0.000 1.188 88 N CA -0.035 53.019 53.050 0.006 0.000 0.835 88 N CB 0.834 39.316 38.487 -0.008 0.000 1.420 88 N HN 0.262 nan 8.380 nan 0.000 0.542 89 C N 2.648 121.955 119.300 0.011 0.000 4.165 89 C HA -0.154 4.294 4.460 -0.020 0.000 0.299 89 C C 1.538 176.533 174.990 0.008 0.000 1.445 89 C CA 1.148 60.173 59.018 0.012 0.000 2.029 89 C CB -2.302 25.447 27.740 0.015 0.000 1.288 89 C HN 1.085 nan 8.230 nan 0.000 0.752 90 G N -0.567 108.236 108.800 0.005 0.000 2.175 90 G HA2 -0.207 3.741 3.960 -0.020 0.000 0.244 90 G HA3 -0.207 3.741 3.960 -0.020 0.000 0.244 90 G C -0.249 174.651 174.900 -0.000 0.000 0.982 90 G CA 0.385 45.486 45.100 0.001 0.000 0.641 90 G HN 0.674 nan 8.290 nan 0.000 0.527 91 N N -0.410 118.290 118.700 0.001 0.000 2.577 91 N HA 0.610 5.338 4.740 -0.020 0.000 0.285 91 N C -0.944 174.566 175.510 -0.000 0.000 1.309 91 N CA -0.267 52.783 53.050 0.001 0.000 0.798 91 N CB 1.312 39.802 38.487 0.005 0.000 1.463 91 N HN 0.011 nan 8.380 nan 0.000 0.518 92 T N 0.709 115.266 114.554 0.005 0.000 2.753 92 T HA 0.250 4.588 4.350 -0.020 0.000 0.297 92 T C -0.073 174.635 174.700 0.013 0.000 0.981 92 T CA -0.523 61.587 62.100 0.016 0.000 0.956 92 T CB 0.000 68.884 68.868 0.026 0.000 0.936 92 T HN 0.326 nan 8.240 nan 0.000 0.463 93 N N 2.243 120.932 118.700 -0.018 0.000 2.419 93 N HA 0.093 4.821 4.740 -0.020 0.000 0.277 93 N C -0.313 175.159 175.510 -0.063 0.000 1.006 93 N CA -0.530 52.435 53.050 -0.142 0.000 0.923 93 N CB 0.367 38.727 38.487 -0.213 0.000 1.140 93 N HN 0.683 nan 8.380 nan 0.000 0.488 94 H N 1.790 120.933 119.070 0.122 0.000 2.791 94 H HA -0.154 4.390 4.556 -0.020 0.000 0.302 94 H C 0.244 175.664 175.328 0.153 0.000 1.198 94 H CA 0.893 57.014 56.048 0.122 0.000 1.145 94 H CB -1.812 27.997 29.762 0.079 0.000 1.385 94 H HN 0.701 nan 8.280 nan 0.000 0.409 95 S N -2.491 113.389 115.700 0.299 0.000 3.380 95 S HA -0.285 4.173 4.470 -0.020 0.000 0.300 95 S C 1.506 176.247 174.600 0.235 0.000 1.255 95 S CA 1.979 60.392 58.200 0.354 0.000 0.963 95 S CB -1.341 62.121 63.200 0.437 0.000 1.106 95 S HN 1.655 nan 8.310 nan 0.000 0.629 96 S N 1.731 117.530 115.700 0.166 0.000 4.106 96 S HA -0.389 4.069 4.470 -0.020 0.000 0.541 96 S C 1.270 175.935 174.600 0.109 0.000 1.846 96 S CA 1.976 60.243 58.200 0.113 0.000 4.137 96 S CB -1.771 61.470 63.200 0.068 0.000 0.892 96 S HN 1.614 nan 8.310 nan 0.000 0.535 97 I N -0.635 119.983 120.570 0.081 0.000 2.756 97 I HA 0.082 4.240 4.170 -0.020 0.000 0.262 97 I C 1.867 178.036 176.117 0.087 0.000 1.225 97 I CA 1.676 63.020 61.300 0.072 0.000 1.472 97 I CB -0.588 37.440 38.000 0.048 0.000 1.094 97 I HN 0.423 nan 8.210 nan 0.000 0.454 98 S N 1.097 116.872 115.700 0.125 0.000 2.575 98 S HA 0.073 4.531 4.470 -0.020 0.000 0.215 98 S C 0.939 175.632 174.600 0.154 0.000 0.966 98 S CA 0.305 58.600 58.200 0.157 0.000 0.911 98 S CB -0.375 62.987 63.200 0.271 0.000 0.780 98 S HN 0.728 nan 8.310 nan 0.000 0.514 99 S N 2.123 117.909 115.700 0.144 0.000 2.626 99 S HA 0.066 4.524 4.470 -0.020 0.000 0.303 99 S C 1.036 175.679 174.600 0.071 0.000 1.256 99 S CA -0.228 58.038 58.200 0.111 0.000 1.069 99 S CB -0.082 63.184 63.200 0.110 0.000 0.807 99 S HN 0.387 nan 8.310 nan 0.000 0.500 100 L N 2.564 123.814 121.223 0.046 0.000 2.362 100 L HA -0.150 4.178 4.340 -0.020 0.000 0.219 100 L C 2.389 179.332 176.870 0.121 0.000 1.134 100 L CA 1.501 56.376 54.840 0.058 0.000 0.807 100 L CB -1.132 40.959 42.059 0.054 0.000 0.927 100 L HN 0.900 nan 8.230 nan 0.000 0.447 101 N N 0.457 119.203 118.700 0.076 0.000 2.519 101 N HA -0.155 4.573 4.740 -0.020 0.000 0.186 101 N C 1.516 177.070 175.510 0.074 0.000 1.062 101 N CA 0.748 53.831 53.050 0.055 0.000 0.910 101 N CB -0.125 38.373 38.487 0.019 0.000 0.958 101 N HN 0.377 nan 8.380 nan 0.000 0.445 102 L N -1.115 120.159 121.223 0.085 0.000 2.640 102 L HA 0.247 4.575 4.340 -0.020 0.000 0.230 102 L C 0.112 177.032 176.870 0.082 0.000 1.123 102 L CA -0.097 54.797 54.840 0.090 0.000 0.900 102 L CB 0.105 42.214 42.059 0.082 0.000 1.146 102 L HN 0.088 nan 8.230 nan 0.000 0.484 103 K N 0.755 121.200 120.400 0.075 0.000 2.138 103 K HA 0.306 4.614 4.320 -0.020 0.000 0.263 103 K C -0.241 176.399 176.600 0.066 0.000 0.965 103 K CA -0.734 55.571 56.287 0.030 0.000 0.868 103 K CB 1.285 33.757 32.500 -0.047 0.000 1.083 103 K HN -0.135 nan 8.250 nan 0.000 0.443 104 Q N 2.207 122.022 119.800 0.025 0.000 2.297 104 Q HA 0.107 4.435 4.340 -0.020 0.000 0.267 104 Q C -0.856 175.178 176.000 0.057 0.000 1.006 104 Q CA 0.515 56.354 55.803 0.061 0.000 0.896 104 Q CB 0.405 29.148 28.738 0.008 0.000 1.186 104 Q HN 0.469 nan 8.270 nan 0.000 0.392 105 Y N 1.059 121.379 120.300 0.033 0.000 2.419 105 Y HA 0.247 4.785 4.550 -0.020 0.000 0.328 105 Y C 0.462 176.456 175.900 0.157 0.000 1.162 105 Y CA -0.821 57.342 58.100 0.105 0.000 1.174 105 Y CB 1.341 39.897 38.460 0.159 0.000 1.228 105 Y HN 0.294 nan 8.280 nan 0.000 0.473 106 K N 2.098 122.675 120.400 0.296 0.000 2.234 106 K HA 0.620 4.928 4.320 -0.020 0.000 0.277 106 K C -1.121 175.593 176.600 0.189 0.000 1.038 106 K CA -0.360 56.039 56.287 0.188 0.000 0.888 106 K CB 0.694 33.249 32.500 0.092 0.000 1.091 106 K HN 0.640 nan 8.250 nan 0.000 0.467 107 A N 3.705 126.596 122.820 0.118 0.000 2.320 107 A HA 0.450 4.758 4.320 -0.020 0.000 0.287 107 A C -0.174 177.319 177.584 -0.152 0.000 1.181 107 A CA -0.387 51.555 52.037 -0.158 0.000 0.831 107 A CB 0.372 19.286 19.000 -0.143 0.000 1.102 107 A HN 0.775 nan 8.150 nan 0.000 0.513 108 S N 2.153 117.726 115.700 -0.212 0.000 2.624 108 S HA 0.465 4.923 4.470 -0.020 0.000 0.263 108 S C -2.199 172.327 174.600 -0.123 0.000 1.287 108 S CA -0.623 57.505 58.200 -0.120 0.000 0.990 108 S CB 0.164 63.308 63.200 -0.094 0.000 0.950 108 S HN 0.642 nan 8.310 nan 0.000 0.561 109 P HA 0.135 nan 4.420 nan 0.000 0.269 109 P C -1.079 176.194 177.300 -0.046 0.000 1.209 109 P CA -0.332 62.740 63.100 -0.048 0.000 0.776 109 P CB 0.299 31.986 31.700 -0.022 0.000 0.876 110 V N 2.983 122.881 119.914 -0.027 0.000 2.572 110 V HA 0.019 4.127 4.120 -0.020 0.000 0.291 110 V C 0.744 176.866 176.094 0.047 0.000 1.039 110 V CA 0.420 62.725 62.300 0.009 0.000 1.055 110 V CB -0.154 31.684 31.823 0.024 0.000 0.969 110 V HN 0.529 nan 8.190 nan 0.000 0.482 111 E N 3.678 123.916 120.200 0.062 0.000 2.214 111 E HA 0.340 4.678 4.350 -0.020 0.000 0.274 111 E C -0.164 176.485 176.600 0.081 0.000 0.977 111 E CA -0.494 55.938 56.400 0.054 0.000 0.827 111 E CB 1.535 31.250 29.700 0.026 0.000 1.130 111 E HN 0.685 nan 8.360 nan 0.000 0.394 112 N N 3.190 121.910 118.700 0.033 0.000 2.790 112 N HA 0.143 4.871 4.740 -0.020 0.000 0.256 112 N C -1.760 173.700 175.510 -0.083 0.000 1.409 112 N CA -1.462 51.554 53.050 -0.056 0.000 0.799 112 N CB 0.727 39.217 38.487 0.006 0.000 1.170 112 N HN 0.366 nan 8.380 nan 0.000 0.507 113 P HA -0.066 nan 4.420 nan 0.000 0.216 113 P C -0.014 177.241 177.300 -0.075 0.000 1.150 113 P CA 1.057 64.121 63.100 -0.061 0.000 0.837 113 P CB 0.261 31.933 31.700 -0.046 0.000 0.786 114 S N -2.405 113.224 115.700 -0.118 0.000 2.638 114 S HA 0.465 4.922 4.470 -0.020 0.000 0.274 114 S C -0.725 173.781 174.600 -0.158 0.000 1.157 114 S CA -1.176 56.961 58.200 -0.105 0.000 0.826 114 S CB 1.715 64.871 63.200 -0.073 0.000 1.139 114 S HN -0.122 nan 8.310 nan 0.000 0.474 115 K N 0.969 121.306 120.400 -0.106 0.000 2.466 115 K HA 0.382 4.690 4.320 -0.020 0.000 0.278 115 K C 1.376 177.903 176.600 -0.121 0.000 1.048 115 K CA 1.595 57.824 56.287 -0.097 0.000 1.088 115 K CB -0.900 31.575 32.500 -0.041 0.000 0.884 115 K HN 1.696 nan 8.250 nan 0.000 0.478 116 G N 2.183 110.878 108.800 -0.175 0.000 2.155 116 G HA2 -0.223 3.725 3.960 -0.020 0.000 0.257 116 G HA3 -0.223 3.725 3.960 -0.020 0.000 0.257 116 G C -0.337 174.437 174.900 -0.211 0.000 0.983 116 G CA 0.253 45.293 45.100 -0.101 0.000 0.676 116 G HN 0.546 nan 8.290 nan 0.000 0.528 117 V N 0.477 120.105 119.914 -0.477 0.000 2.409 117 V HA 0.694 4.802 4.120 -0.020 0.000 0.291 117 V C -0.516 175.252 176.094 -0.543 0.000 1.020 117 V CA -0.996 61.117 62.300 -0.311 0.000 0.848 117 V CB 1.234 32.968 31.823 -0.147 0.000 0.990 117 V HN 0.259 nan 8.190 nan 0.000 0.430 118 Y N 2.932 123.272 120.300 0.067 0.000 2.425 118 Y HA 0.760 5.313 4.550 0.006 0.000 0.344 118 Y C -0.165 175.771 175.900 0.060 0.000 0.969 118 Y CA -1.080 57.050 58.100 0.051 0.000 1.052 118 Y CB 2.288 40.773 38.460 0.043 0.000 1.215 118 Y HN 0.349 nan 8.280 nan 0.000 0.451 119 V N 3.606 123.627 119.914 0.179 0.000 2.656 119 V HA 0.676 4.784 4.120 -0.020 0.000 0.307 119 V C -1.145 174.999 176.094 0.084 0.000 1.051 119 V CA -0.870 61.503 62.300 0.122 0.000 0.893 119 V CB 2.021 33.883 31.823 0.066 0.000 0.999 119 V HN 0.545 nan 8.190 nan 0.000 0.426 120 V N 4.215 124.175 119.914 0.076 0.000 2.612 120 V HA 0.565 4.673 4.120 -0.020 0.000 0.301 120 V C -0.780 175.257 176.094 -0.095 0.000 1.059 120 V CA -0.167 62.099 62.300 -0.058 0.000 0.886 120 V CB 1.876 33.643 31.823 -0.093 0.000 1.007 120 V HN 1.038 nan 8.190 nan 0.000 0.426 121 E N 4.902 124.970 120.200 -0.220 0.000 2.191 121 E HA 0.611 4.949 4.350 -0.020 0.000 0.274 121 E C -1.808 174.584 176.600 -0.346 0.000 0.948 121 E CA -0.628 55.690 56.400 -0.138 0.000 0.802 121 E CB 1.636 31.317 29.700 -0.032 0.000 1.137 121 E HN 0.588 nan 8.360 nan 0.000 0.397 122 F N 2.663 122.695 119.950 0.137 0.000 2.493 122 F HA 0.415 4.931 4.527 -0.019 0.000 0.329 122 F C 0.197 176.180 175.800 0.305 0.000 1.126 122 F CA -0.772 57.338 58.000 0.183 0.000 0.937 122 F CB 1.760 40.794 39.000 0.057 0.000 1.146 122 F HN 0.195 nan 8.300 nan 0.000 0.442 123 K N 3.391 124.056 120.400 0.442 0.000 2.316 123 K HA 0.786 5.094 4.320 -0.020 0.000 0.251 123 K C -2.007 174.668 176.600 0.125 0.000 0.934 123 K CA -0.935 55.518 56.287 0.278 0.000 0.802 123 K CB 2.033 34.613 32.500 0.133 0.000 1.171 123 K HN 0.638 nan 8.250 nan 0.000 0.426 124 L N 5.032 126.199 121.223 -0.093 0.000 2.476 124 L HA 0.384 4.712 4.340 -0.020 0.000 0.269 124 L C -1.869 174.880 176.870 -0.202 0.000 0.965 124 L CA -0.717 53.910 54.840 -0.355 0.000 0.845 124 L CB 1.624 43.057 42.059 -1.043 0.000 1.259 124 L HN 0.612 nan 8.230 nan 0.000 0.403 125 L N 4.397 125.536 121.223 -0.140 0.000 2.328 125 L HA 0.413 4.741 4.340 -0.020 0.000 0.280 125 L C -0.250 176.553 176.870 -0.110 0.000 1.111 125 L CA 0.177 54.964 54.840 -0.088 0.000 0.909 125 L CB 0.136 42.167 42.059 -0.046 0.000 1.277 125 L HN 0.694 nan 8.230 nan 0.000 0.433 126 D N 2.536 122.861 120.400 -0.125 0.000 2.545 126 D HA 0.106 4.734 4.640 -0.020 0.000 0.227 126 D C -0.116 176.115 176.300 -0.116 0.000 1.150 126 D CA -0.135 53.783 54.000 -0.135 0.000 1.046 126 D CB 0.098 40.812 40.800 -0.144 0.000 1.098 126 D HN 0.672 nan 8.370 nan 0.000 0.502 127 D N -0.154 120.186 120.400 -0.100 0.000 2.560 127 D HA 0.139 4.767 4.640 -0.020 0.000 0.277 127 D C 0.101 176.291 176.300 -0.182 0.000 1.194 127 D CA -0.406 53.562 54.000 -0.054 0.000 1.092 127 D CB 0.105 40.919 40.800 0.023 0.000 1.169 127 D HN 0.228 nan 8.370 nan 0.000 0.607 128 H N -2.633 116.451 119.070 0.024 0.000 2.469 128 H HA 0.310 4.855 4.556 -0.020 0.000 0.286 128 H C 0.306 175.646 175.328 0.020 0.000 1.106 128 H CA 0.279 56.344 56.048 0.029 0.000 1.055 128 H CB 0.307 30.091 29.762 0.037 0.000 1.618 128 H HN 0.462 nan 8.280 nan 0.000 0.559 129 T N -3.466 111.132 114.554 0.073 0.000 3.004 129 T HA 0.035 4.373 4.350 -0.020 0.000 0.266 129 T C 0.887 175.599 174.700 0.020 0.000 0.986 129 T CA -0.552 61.577 62.100 0.049 0.000 0.902 129 T CB 0.239 69.132 68.868 0.042 0.000 1.118 129 T HN 0.408 nan 8.240 nan 0.000 0.522 130 Q N 1.526 121.325 119.800 -0.001 0.000 2.492 130 Q HA 0.331 4.659 4.340 -0.020 0.000 0.238 130 Q C -1.809 174.189 176.000 -0.004 0.000 1.045 130 Q CA -1.419 54.375 55.803 -0.014 0.000 0.934 130 Q CB 0.072 28.786 28.738 -0.040 0.000 1.276 130 Q HN 0.003 nan 8.270 nan 0.000 0.521 131 P HA -0.138 nan 4.420 nan 0.000 0.214 131 P C -0.271 177.035 177.300 0.009 0.000 1.162 131 P CA 1.030 64.134 63.100 0.007 0.000 0.879 131 P CB 0.083 31.788 31.700 0.007 0.000 0.786 132 N N 0.364 119.067 118.700 0.004 0.000 2.381 132 N HA 0.052 4.780 4.740 -0.020 0.000 0.241 132 N C -2.213 173.300 175.510 0.006 0.000 1.279 132 N CA -0.726 52.330 53.050 0.010 0.000 0.896 132 N CB -0.129 38.364 38.487 0.010 0.000 1.118 132 N HN 0.116 nan 8.380 nan 0.000 0.438 133 P HA 0.125 nan 4.420 nan 0.000 0.276 133 P C -1.002 176.306 177.300 0.015 0.000 1.244 133 P CA -0.195 62.918 63.100 0.022 0.000 0.801 133 P CB 0.640 32.359 31.700 0.033 0.000 1.006 134 N N 0.774 119.479 118.700 0.008 0.000 2.621 134 N HA 0.072 4.800 4.740 -0.020 0.000 0.271 134 N C 0.019 175.582 175.510 0.089 0.000 1.181 134 N CA -0.211 52.835 53.050 -0.006 0.000 0.805 134 N CB 0.800 39.118 38.487 -0.283 0.000 1.351 134 N HN 0.219 nan 8.380 nan 0.000 0.539 135 E N 1.368 121.618 120.200 0.085 0.000 2.489 135 E HA 0.096 4.434 4.350 -0.020 0.000 0.193 135 E C -0.352 176.243 176.600 -0.009 0.000 1.057 135 E CA 0.271 56.676 56.400 0.008 0.000 0.866 135 E CB 0.285 29.908 29.700 -0.127 0.000 0.916 135 E HN 0.410 nan 8.360 nan 0.000 0.500 136 F N 2.391 122.456 119.950 0.192 0.000 2.384 136 F HA 0.219 4.735 4.527 -0.019 0.000 0.338 136 F C -1.752 174.210 175.800 0.272 0.000 1.103 136 F CA -2.856 55.273 58.000 0.215 0.000 1.157 136 F CB 0.557 39.627 39.000 0.118 0.000 1.167 136 F HN -0.152 nan 8.300 nan 0.000 0.529 137 P HA 0.251 nan 4.420 nan 0.000 0.272 137 P C -0.052 177.407 177.300 0.264 0.000 1.230 137 P CA 0.065 63.301 63.100 0.227 0.000 0.788 137 P CB 0.919 32.627 31.700 0.013 0.000 0.949 138 G N 1.980 110.907 108.800 0.210 0.000 2.825 138 G HA2 -0.152 3.796 3.960 -0.020 0.000 0.684 138 G HA3 -0.152 3.796 3.960 -0.020 0.000 0.684 138 G C -1.236 173.822 174.900 0.263 0.000 1.528 138 G CA -0.631 44.580 45.100 0.185 0.000 0.963 138 G HN 0.566 nan 8.290 nan 0.000 0.577 139 D N -0.028 120.474 120.400 0.170 0.000 2.274 139 D HA 0.501 5.129 4.640 -0.020 0.000 0.239 139 D C 0.130 176.459 176.300 0.048 0.000 1.104 139 D CA -0.162 53.907 54.000 0.115 0.000 0.840 139 D CB 1.770 42.630 40.800 0.100 0.000 1.100 139 D HN 0.464 nan 8.370 nan 0.000 0.477 140 L N 1.862 123.087 121.223 0.005 0.000 2.313 140 L HA 0.303 4.631 4.340 -0.020 0.000 0.283 140 L C -0.181 176.667 176.870 -0.036 0.000 1.013 140 L CA -0.514 54.313 54.840 -0.022 0.000 0.816 140 L CB 1.541 43.562 42.059 -0.063 0.000 1.236 140 L HN 0.263 nan 8.230 nan 0.000 0.419 141 E N 4.112 124.304 120.200 -0.013 0.000 2.130 141 E HA 0.486 4.824 4.350 -0.020 0.000 0.284 141 E C -1.525 175.081 176.600 0.010 0.000 1.018 141 E CA -0.582 55.813 56.400 -0.009 0.000 0.817 141 E CB 1.113 30.820 29.700 0.012 0.000 1.078 141 E HN 0.513 nan 8.360 nan 0.000 0.396 142 V N 3.809 123.724 119.914 0.003 0.000 2.581 142 V HA 0.407 4.515 4.120 -0.020 0.000 0.303 142 V C -0.097 176.096 176.094 0.165 0.000 1.041 142 V CA -0.671 61.670 62.300 0.068 0.000 0.907 142 V CB 2.032 33.881 31.823 0.043 0.000 0.994 142 V HN 0.716 nan 8.190 nan 0.000 0.442 143 T N 3.496 118.167 114.554 0.196 0.000 2.840 143 T HA 0.549 4.887 4.350 -0.020 0.000 0.287 143 T C -0.715 174.128 174.700 0.239 0.000 0.991 143 T CA -0.340 61.891 62.100 0.219 0.000 0.964 143 T CB 1.576 70.531 68.868 0.145 0.000 0.954 143 T HN 0.359 nan 8.240 nan 0.000 0.438 144 V N 4.247 124.317 119.914 0.261 0.000 2.349 144 V HA 0.475 4.583 4.120 -0.020 0.000 0.284 144 V C 0.003 176.207 176.094 0.182 0.000 1.014 144 V CA -0.833 61.589 62.300 0.203 0.000 0.826 144 V CB 1.401 33.263 31.823 0.064 0.000 1.009 144 V HN 0.689 nan 8.190 nan 0.000 0.431 145 K N 4.163 124.594 120.400 0.051 0.000 2.235 145 K HA 0.577 4.885 4.320 -0.020 0.000 0.266 145 K C -1.614 174.947 176.600 -0.065 0.000 0.980 145 K CA -0.555 55.761 56.287 0.048 0.000 0.849 145 K CB 1.123 33.641 32.500 0.031 0.000 1.098 145 K HN 0.549 nan 8.250 nan 0.000 0.445 146 Y N 1.539 121.913 120.300 0.123 0.000 2.341 146 Y HA 0.290 4.826 4.550 -0.023 0.000 0.337 146 Y C -0.168 175.786 175.900 0.091 0.000 1.014 146 Y CA -0.449 57.717 58.100 0.110 0.000 1.111 146 Y CB 2.406 40.962 38.460 0.161 0.000 1.194 146 Y HN 0.438 nan 8.280 nan 0.000 0.462 147 T N 5.380 120.072 114.554 0.231 0.000 2.930 147 T HA 0.353 4.690 4.350 -0.020 0.000 0.313 147 T C -1.005 173.833 174.700 0.229 0.000 1.019 147 T CA -0.531 61.678 62.100 0.182 0.000 1.004 147 T CB 0.349 69.275 68.868 0.097 0.000 0.987 147 T HN 0.456 nan 8.240 nan 0.000 0.456 148 L N 3.752 125.138 121.223 0.272 0.000 2.307 148 L HA 0.655 4.983 4.340 -0.020 0.000 0.282 148 L C -0.266 176.798 176.870 0.323 0.000 1.051 148 L CA -0.547 54.504 54.840 0.351 0.000 0.804 148 L CB 0.862 43.112 42.059 0.318 0.000 1.197 148 L HN 0.429 nan 8.230 nan 0.000 0.431 149 N N 3.768 122.671 118.700 0.338 0.000 2.573 149 N HA 0.151 4.879 4.740 -0.020 0.000 0.262 149 N C 0.593 176.245 175.510 0.237 0.000 1.029 149 N CA -0.331 52.842 53.050 0.205 0.000 0.882 149 N CB 1.789 40.339 38.487 0.104 0.000 1.204 149 N HN 0.512 nan 8.380 nan 0.000 0.519 150 V N 3.069 123.148 119.914 0.275 0.000 2.282 150 V HA -0.274 3.834 4.120 -0.020 0.000 0.249 150 V C 2.447 178.613 176.094 0.119 0.000 1.057 150 V CA 2.522 64.987 62.300 0.274 0.000 1.032 150 V CB -0.905 31.074 31.823 0.259 0.000 0.645 150 V HN 0.726 nan 8.190 nan 0.000 0.447 151 A N -0.297 122.566 122.820 0.072 0.000 1.858 151 A HA -0.199 4.109 4.320 -0.020 0.000 0.216 151 A C 2.138 179.714 177.584 -0.012 0.000 1.190 151 A CA 1.735 53.788 52.037 0.027 0.000 0.617 151 A CB -0.467 18.544 19.000 0.018 0.000 0.827 151 A HN 0.520 nan 8.150 nan 0.000 0.443 152 E N -0.940 119.247 120.200 -0.022 0.000 2.482 152 E HA 0.029 4.367 4.350 -0.020 0.000 0.196 152 E C 0.220 176.739 176.600 -0.135 0.000 1.047 152 E CA 0.217 56.586 56.400 -0.052 0.000 0.869 152 E CB -0.267 29.417 29.700 -0.027 0.000 0.836 152 E HN 0.650 nan 8.360 nan 0.000 0.520 153 M N 1.281 120.727 119.600 -0.257 0.000 2.249 153 M HA -0.174 4.294 4.480 -0.020 0.000 0.198 153 M C -0.424 175.443 176.300 -0.721 0.000 0.394 153 M CA 0.873 55.683 55.300 -0.817 0.000 0.427 153 M CB -1.836 30.418 32.600 -0.576 0.000 1.307 153 M HN 0.041 nan 8.290 nan 0.000 0.924 154 T N -1.247 113.170 114.554 -0.229 0.000 2.887 154 T HA 0.788 5.126 4.350 -0.020 0.000 0.288 154 T C -0.708 174.264 174.700 0.453 0.000 1.021 154 T CA -1.067 61.108 62.100 0.125 0.000 1.000 154 T CB 2.840 71.756 68.868 0.080 0.000 1.034 154 T HN 0.270 nan 8.240 nan 0.000 0.467 155 L N 2.242 123.762 121.223 0.493 0.000 2.372 155 L HA 0.533 4.861 4.340 -0.020 0.000 0.273 155 L C -1.461 175.514 176.870 0.174 0.000 0.989 155 L CA -0.354 54.750 54.840 0.441 0.000 0.841 155 L CB 1.378 43.783 42.059 0.578 0.000 1.225 155 L HN 0.704 nan 8.230 nan 0.000 0.414 156 D N 6.311 126.775 120.400 0.106 0.000 2.177 156 D HA 0.498 5.126 4.640 -0.020 0.000 0.247 156 D C -0.509 175.712 176.300 -0.131 0.000 1.063 156 D CA 0.038 54.011 54.000 -0.044 0.000 0.867 156 D CB 1.985 42.767 40.800 -0.030 0.000 1.168 156 D HN 0.499 nan 8.370 nan 0.000 0.445 157 M N 1.681 121.098 119.600 -0.305 0.000 2.142 157 M HA 0.265 4.733 4.480 -0.020 0.000 0.299 157 M C -0.612 175.365 176.300 -0.537 0.000 0.960 157 M CA -0.551 54.455 55.300 -0.490 0.000 0.920 157 M CB 2.255 34.515 32.600 -0.567 0.000 1.541 157 M HN 0.036 nan 8.290 nan 0.000 0.429 158 E N 2.809 122.776 120.200 -0.389 0.000 2.165 158 E HA 0.436 4.774 4.350 -0.020 0.000 0.266 158 E C -1.690 174.841 176.600 -0.114 0.000 0.889 158 E CA -0.679 55.537 56.400 -0.306 0.000 0.756 158 E CB 1.837 31.442 29.700 -0.158 0.000 1.131 158 E HN 0.387 nan 8.360 nan 0.000 0.411 159 Y N 1.446 121.693 120.300 -0.088 0.000 2.342 159 Y HA 0.383 4.921 4.550 -0.019 0.000 0.334 159 Y C 0.111 176.013 175.900 0.003 0.000 1.067 159 Y CA -1.111 56.991 58.100 0.003 0.000 1.128 159 Y CB 1.448 39.980 38.460 0.119 0.000 1.200 159 Y HN 0.455 nan 8.280 nan 0.000 0.464 160 Q N 1.764 121.716 119.800 0.253 0.000 2.271 160 Q HA 0.823 5.151 4.340 -0.020 0.000 0.268 160 Q C -1.934 174.199 176.000 0.221 0.000 1.021 160 Q CA -0.725 55.185 55.803 0.179 0.000 0.802 160 Q CB 1.988 30.782 28.738 0.093 0.000 1.282 160 Q HN 0.851 nan 8.270 nan 0.000 0.431 161 A N 3.678 126.654 122.820 0.260 0.000 2.422 161 A HA 0.724 5.032 4.320 -0.020 0.000 0.302 161 A C -1.702 175.954 177.584 0.119 0.000 1.041 161 A CA -0.613 51.521 52.037 0.161 0.000 0.708 161 A CB 1.789 20.846 19.000 0.095 0.000 1.257 161 A HN 0.735 nan 8.150 nan 0.000 0.414 162 Q N 1.956 121.794 119.800 0.064 0.000 2.320 162 Q HA 0.599 4.927 4.340 -0.020 0.000 0.272 162 Q C -1.724 174.295 176.000 0.032 0.000 1.023 162 Q CA -0.774 55.060 55.803 0.052 0.000 0.855 162 Q CB 1.497 30.266 28.738 0.052 0.000 1.367 162 Q HN 0.565 nan 8.270 nan 0.000 0.406 163 L N 2.892 124.133 121.223 0.030 0.000 2.456 163 L HA 0.095 4.423 4.340 -0.020 0.000 0.277 163 L C 1.273 178.162 176.870 0.032 0.000 1.124 163 L CA -0.408 54.450 54.840 0.030 0.000 0.880 163 L CB 0.879 42.959 42.059 0.034 0.000 1.192 163 L HN 0.778 nan 8.230 nan 0.000 0.463 164 V N 0.799 120.732 119.914 0.031 0.000 3.541 164 V HA 0.199 4.307 4.120 -0.020 0.000 0.267 164 V C 0.828 176.943 176.094 0.034 0.000 1.213 164 V CA 0.352 62.670 62.300 0.030 0.000 1.149 164 V CB -0.506 31.333 31.823 0.026 0.000 0.822 164 V HN 0.821 nan 8.190 nan 0.000 0.462 165 R N -0.602 119.923 120.500 0.042 0.000 2.579 165 R HA 0.568 4.896 4.340 -0.020 0.000 0.260 165 R C -0.352 175.980 176.300 0.054 0.000 1.103 165 R CA 0.041 56.169 56.100 0.046 0.000 0.942 165 R CB 1.843 32.174 30.300 0.051 0.000 1.251 165 R HN 0.738 nan 8.270 nan 0.000 0.450 166 G N 1.986 110.813 108.800 0.046 0.000 2.587 166 G HA2 -0.146 3.802 3.960 -0.020 0.000 0.686 166 G HA3 -0.146 3.802 3.960 -0.020 0.000 0.686 166 G C -0.503 174.426 174.900 0.048 0.000 1.236 166 G CA -0.580 44.551 45.100 0.051 0.000 0.820 166 G HN 0.572 nan 8.290 nan 0.000 0.645 167 D N 0.198 120.629 120.400 0.051 0.000 2.162 167 D HA 0.441 5.068 4.640 -0.020 0.000 0.205 167 D C 1.550 177.880 176.300 0.050 0.000 0.964 167 D CA 2.272 56.302 54.000 0.050 0.000 0.847 167 D CB 0.232 41.064 40.800 0.055 0.000 0.988 167 D HN 1.321 nan 8.370 nan 0.000 0.480 168 A N -1.277 121.574 122.820 0.053 0.000 2.599 168 A HA 0.713 5.021 4.320 -0.020 0.000 0.290 168 A C -1.135 176.468 177.584 0.032 0.000 1.101 168 A CA -0.455 51.608 52.037 0.042 0.000 0.674 168 A CB 1.708 20.738 19.000 0.051 0.000 1.277 168 A HN -0.053 nan 8.150 nan 0.000 0.419 169 T N 1.381 115.936 114.554 0.001 0.000 3.087 169 T HA 0.546 4.884 4.350 -0.020 0.000 0.351 169 T C -3.140 171.493 174.700 -0.111 0.000 1.520 169 T CA -0.519 61.561 62.100 -0.033 0.000 1.111 169 T CB 1.932 70.785 68.868 -0.025 0.000 1.353 169 T HN 0.402 nan 8.240 nan 0.000 0.481 170 P HA 0.634 nan 4.420 nan 0.000 0.275 170 P C -1.092 176.143 177.300 -0.109 0.000 1.227 170 P CA -0.499 62.509 63.100 -0.154 0.000 0.781 170 P CB 0.545 31.998 31.700 -0.411 0.000 0.906 171 I N 2.734 123.245 120.570 -0.097 0.000 2.607 171 I HA 0.571 4.729 4.170 -0.020 0.000 0.290 171 I C -1.553 174.236 176.117 -0.548 0.000 1.129 171 I CA -0.425 60.633 61.300 -0.404 0.000 1.042 171 I CB 1.777 39.451 38.000 -0.544 0.000 1.242 171 I HN 0.235 nan 8.210 nan 0.000 0.421 172 N N 6.985 125.264 118.700 -0.700 0.000 3.357 172 N HA 0.356 5.084 4.740 -0.020 0.000 0.206 172 N C -1.754 173.514 175.510 -0.403 0.000 1.458 172 N CA -0.333 52.359 53.050 -0.597 0.000 0.776 172 N CB 0.537 38.403 38.487 -1.036 0.000 1.626 172 N HN 0.512 nan 8.380 nan 0.000 0.644 173 M N 0.534 119.992 119.600 -0.238 0.000 2.283 173 M HA 0.519 4.987 4.480 -0.020 0.000 0.314 173 M C 0.429 176.752 176.300 0.038 0.000 1.153 173 M CA -0.198 55.008 55.300 -0.156 0.000 1.084 173 M CB 1.626 34.042 32.600 -0.306 0.000 1.468 173 M HN 0.441 nan 8.290 nan 0.000 0.474 174 T N -0.067 114.499 114.554 0.020 0.000 2.693 174 T HA 0.349 4.687 4.350 -0.020 0.000 0.304 174 T C -2.056 172.715 174.700 0.120 0.000 1.471 174 T CA -0.865 61.311 62.100 0.126 0.000 0.993 174 T CB 1.595 70.490 68.868 0.045 0.000 1.554 174 T HN 0.784 nan 8.240 nan 0.000 0.496 175 N N 0.449 119.242 118.700 0.156 0.000 2.399 175 N HA 0.355 5.083 4.740 -0.020 0.000 0.280 175 N C -0.521 175.027 175.510 0.064 0.000 1.008 175 N CA -0.452 52.694 53.050 0.160 0.000 0.894 175 N CB 0.903 39.566 38.487 0.295 0.000 1.273 175 N HN 0.579 nan 8.380 nan 0.000 0.486 176 H N 2.300 121.321 119.070 -0.082 0.000 2.605 176 H HA 0.294 4.838 4.556 -0.020 0.000 0.308 176 H C -0.359 174.758 175.328 -0.350 0.000 1.080 176 H CA -0.004 55.915 56.048 -0.215 0.000 1.119 176 H CB -0.043 29.567 29.762 -0.254 0.000 1.479 176 H HN 0.411 nan 8.280 nan 0.000 0.537 177 S N 0.628 116.201 115.700 -0.212 0.000 2.560 177 S HA -0.001 4.457 4.470 -0.020 0.000 0.284 177 S C -0.431 173.712 174.600 -0.763 0.000 1.327 177 S CA 0.106 58.021 58.200 -0.474 0.000 1.055 177 S CB 0.152 62.937 63.200 -0.691 0.000 0.868 177 S HN 0.300 nan 8.310 nan 0.000 0.506 178 Y N 2.830 122.771 120.300 -0.599 0.000 2.504 178 Y HA 0.373 4.911 4.550 -0.020 0.000 0.339 178 Y C -0.149 175.326 175.900 -0.708 0.000 0.974 178 Y CA -0.602 57.185 58.100 -0.522 0.000 1.232 178 Y CB 0.176 38.413 38.460 -0.371 0.000 1.108 178 Y HN 0.480 nan 8.280 nan 0.000 0.509 179 F N 2.335 121.952 119.950 -0.555 0.000 2.389 179 F HA 0.292 4.806 4.527 -0.021 0.000 0.337 179 F C 0.547 176.029 175.800 -0.530 0.000 1.112 179 F CA -0.381 57.192 58.000 -0.712 0.000 1.192 179 F CB 0.749 39.072 39.000 -1.128 0.000 1.185 179 F HN 0.419 nan 8.300 nan 0.000 0.552 180 N N 3.029 121.700 118.700 -0.047 0.000 2.629 180 N HA 0.186 4.914 4.740 -0.020 0.000 0.277 180 N C -0.408 175.160 175.510 0.097 0.000 1.188 180 N CA -0.220 52.881 53.050 0.085 0.000 0.835 180 N CB 0.880 39.385 38.487 0.030 0.000 1.420 180 N HN 0.636 nan 8.380 nan 0.000 0.542 181 L N 1.485 122.834 121.223 0.209 0.000 2.610 181 L HA 0.192 4.520 4.340 -0.020 0.000 0.232 181 L C 0.757 177.622 176.870 -0.009 0.000 1.149 181 L CA 0.340 55.274 54.840 0.156 0.000 0.872 181 L CB -0.209 42.026 42.059 0.293 0.000 0.992 181 L HN 0.350 nan 8.230 nan 0.000 0.447 182 N N 0.030 118.668 118.700 -0.103 0.000 2.547 182 N HA 0.030 4.758 4.740 -0.020 0.000 0.285 182 N C 0.959 176.380 175.510 -0.148 0.000 1.600 182 N CA -0.040 52.849 53.050 -0.269 0.000 0.872 182 N CB 0.339 38.376 38.487 -0.749 0.000 1.412 182 N HN -0.044 nan 8.380 nan 0.000 0.489 183 K N -0.575 119.779 120.400 -0.076 0.000 2.152 183 K HA -0.056 4.252 4.320 -0.020 0.000 0.206 183 K C 1.048 177.616 176.600 -0.053 0.000 1.048 183 K CA 1.358 57.615 56.287 -0.050 0.000 0.933 183 K CB 0.223 32.698 32.500 -0.042 0.000 0.721 183 K HN 0.071 nan 8.250 nan 0.000 0.447 184 V N 1.021 120.897 119.914 -0.062 0.000 2.358 184 V HA -0.192 3.916 4.120 -0.020 0.000 0.246 184 V C 1.992 178.055 176.094 -0.052 0.000 1.047 184 V CA 1.735 64.004 62.300 -0.051 0.000 1.035 184 V CB -0.239 31.556 31.823 -0.047 0.000 0.658 184 V HN 0.293 nan 8.190 nan 0.000 0.452 185 K N -1.089 119.269 120.400 -0.071 0.000 2.334 185 K HA 0.174 4.482 4.320 -0.020 0.000 0.195 185 K C 0.997 177.564 176.600 -0.054 0.000 1.045 185 K CA 0.393 56.642 56.287 -0.063 0.000 1.004 185 K CB 0.586 33.038 32.500 -0.078 0.000 0.837 185 K HN 0.264 nan 8.250 nan 0.000 0.510 186 S N 0.838 116.500 115.700 -0.064 0.000 2.472 186 S HA 0.079 4.537 4.470 -0.020 0.000 0.191 186 S C 0.323 174.914 174.600 -0.014 0.000 1.244 186 S CA -0.358 57.822 58.200 -0.033 0.000 1.227 186 S CB 0.357 63.537 63.200 -0.035 0.000 1.381 186 S HN 0.235 nan 8.310 nan 0.000 0.394 187 E N 1.220 121.411 120.200 -0.015 0.000 2.209 187 E HA -0.099 4.239 4.350 -0.020 0.000 0.196 187 E C 1.056 177.666 176.600 0.016 0.000 0.993 187 E CA 1.009 57.406 56.400 -0.005 0.000 0.819 187 E CB 0.194 29.886 29.700 -0.013 0.000 0.745 187 E HN 0.227 nan 8.360 nan 0.000 0.477 188 K N -0.077 120.334 120.400 0.017 0.000 2.374 188 K HA 0.174 4.482 4.320 -0.020 0.000 0.196 188 K C 0.017 176.644 176.600 0.046 0.000 1.023 188 K CA 0.051 56.355 56.287 0.028 0.000 1.103 188 K CB 1.226 33.735 32.500 0.015 0.000 0.848 188 K HN -0.105 nan 8.250 nan 0.000 0.528 189 S N 0.506 116.241 115.700 0.057 0.000 2.533 189 S HA 0.412 4.870 4.470 -0.020 0.000 0.271 189 S C 0.126 174.801 174.600 0.125 0.000 1.143 189 S CA -0.821 57.430 58.200 0.085 0.000 0.891 189 S CB 1.005 64.252 63.200 0.078 0.000 1.105 189 S HN 0.211 nan 8.310 nan 0.000 0.468 190 I N 1.609 122.277 120.570 0.164 0.000 3.861 190 I HA 0.364 4.522 4.170 -0.020 0.000 0.329 190 I C 0.801 177.035 176.117 0.195 0.000 1.321 190 I CA -0.670 60.771 61.300 0.235 0.000 1.126 190 I CB -0.378 37.808 38.000 0.309 0.000 1.018 190 I HN 0.490 nan 8.210 nan 0.000 0.407 191 R N 1.579 122.175 120.500 0.161 0.000 2.522 191 R HA 0.367 4.695 4.340 -0.020 0.000 0.284 191 R C 0.852 177.230 176.300 0.130 0.000 1.032 191 R CA 0.687 56.860 56.100 0.120 0.000 1.049 191 R CB 0.163 30.540 30.300 0.128 0.000 0.956 191 R HN 0.405 nan 8.270 nan 0.000 0.422 192 G N 1.855 110.613 108.800 -0.070 0.000 2.213 192 G HA2 -0.267 3.681 3.960 -0.020 0.000 0.236 192 G HA3 -0.267 3.681 3.960 -0.020 0.000 0.236 192 G C 0.043 174.564 174.900 -0.632 0.000 0.991 192 G CA 0.180 45.110 45.100 -0.284 0.000 0.629 192 G HN 0.714 nan 8.290 nan 0.000 0.517 193 T N 2.087 116.399 114.554 -0.404 0.000 2.888 193 T HA 0.445 4.783 4.350 -0.020 0.000 0.301 193 T C 0.146 174.699 174.700 -0.245 0.000 1.001 193 T CA 0.453 62.377 62.100 -0.293 0.000 1.147 193 T CB 1.123 69.972 68.868 -0.033 0.000 0.931 193 T HN 0.434 nan 8.240 nan 0.000 0.541 194 E N 1.737 121.825 120.200 -0.187 0.000 2.175 194 E HA 0.543 4.881 4.350 -0.020 0.000 0.278 194 E C -0.289 176.218 176.600 -0.154 0.000 0.969 194 E CA -0.862 55.460 56.400 -0.129 0.000 0.796 194 E CB 1.554 31.233 29.700 -0.035 0.000 1.104 194 E HN 0.481 nan 8.360 nan 0.000 0.395 195 V N -0.312 119.486 119.914 -0.195 0.000 3.040 195 V HA 0.705 4.813 4.120 -0.020 0.000 0.312 195 V C -0.886 175.027 176.094 -0.301 0.000 1.115 195 V CA -0.900 61.206 62.300 -0.324 0.000 0.998 195 V CB 2.115 33.785 31.823 -0.256 0.000 1.042 195 V HN 0.589 nan 8.190 nan 0.000 0.433 196 K N 1.456 121.600 120.400 -0.426 0.000 2.543 196 K HA 0.710 5.018 4.320 -0.020 0.000 0.255 196 K C -1.266 175.147 176.600 -0.312 0.000 0.934 196 K CA -0.618 55.509 56.287 -0.267 0.000 0.810 196 K CB 2.593 35.048 32.500 -0.074 0.000 1.315 196 K HN 1.007 nan 8.250 nan 0.000 0.433 197 V N -1.478 118.174 119.914 -0.437 0.000 2.881 197 V HA 0.294 4.402 4.120 -0.020 0.000 0.316 197 V C 1.488 176.931 176.094 -1.086 0.000 1.070 197 V CA -0.721 61.209 62.300 -0.617 0.000 0.976 197 V CB 1.080 32.412 31.823 -0.819 0.000 1.038 197 V HN 1.123 nan 8.190 nan 0.000 0.446 198 C N -0.209 118.319 119.300 -1.287 0.000 2.422 198 C HA 0.219 4.667 4.460 -0.020 0.000 0.279 198 C C 1.213 175.783 174.990 -0.701 0.000 1.305 198 C CA 0.777 58.948 59.018 -1.411 0.000 1.757 198 C CB -1.151 26.132 27.740 -0.762 0.000 1.962 198 C HN 1.126 nan 8.230 nan 0.000 0.499 199 S N 0.709 116.101 115.700 -0.514 0.000 2.537 199 S HA 0.459 4.917 4.470 -0.020 0.000 0.270 199 S C 0.178 174.613 174.600 -0.276 0.000 1.142 199 S CA -0.064 57.962 58.200 -0.291 0.000 0.870 199 S CB 0.991 64.103 63.200 -0.146 0.000 1.112 199 S HN 0.614 nan 8.310 nan 0.000 0.466 200 N N 2.392 121.019 118.700 -0.121 0.000 2.280 200 N HA 0.073 4.801 4.740 -0.020 0.000 0.192 200 N C -0.373 175.293 175.510 0.260 0.000 1.109 200 N CA -0.059 53.008 53.050 0.027 0.000 0.855 200 N CB -0.139 38.355 38.487 0.012 0.000 0.974 200 N HN 0.459 nan 8.380 nan 0.000 0.482 201 K N 0.722 121.225 120.400 0.172 0.000 2.416 201 K HA 0.150 4.458 4.320 -0.020 0.000 0.283 201 K C -0.411 176.303 176.600 0.191 0.000 1.037 201 K CA 0.115 56.493 56.287 0.151 0.000 0.995 201 K CB 0.643 33.198 32.500 0.093 0.000 0.938 201 K HN 0.078 nan 8.250 nan 0.000 0.475 202 S N 2.920 118.671 115.700 0.085 0.000 2.627 202 S HA 0.448 4.906 4.470 -0.020 0.000 0.283 202 S C -0.731 173.859 174.600 -0.017 0.000 1.127 202 S CA -0.901 57.254 58.200 -0.076 0.000 0.863 202 S CB 0.827 63.831 63.200 -0.326 0.000 1.121 202 S HN 0.453 nan 8.310 nan 0.000 0.479 203 L N 2.838 124.042 121.223 -0.033 0.000 2.360 203 L HA 0.344 4.672 4.340 -0.020 0.000 0.276 203 L C 0.787 177.690 176.870 0.054 0.000 1.121 203 L CA -0.104 54.778 54.840 0.070 0.000 0.845 203 L CB 0.502 42.622 42.059 0.103 0.000 1.143 203 L HN 0.729 nan 8.230 nan 0.000 0.452 204 E N 3.494 123.745 120.200 0.086 0.000 2.360 204 E HA 0.369 4.707 4.350 -0.020 0.000 0.269 204 E C -0.944 175.706 176.600 0.082 0.000 1.022 204 E CA -0.559 55.881 56.400 0.068 0.000 0.887 204 E CB 1.192 30.932 29.700 0.067 0.000 0.990 204 E HN 0.411 nan 8.360 nan 0.000 0.426 205 V N 0.638 120.592 119.914 0.066 0.000 3.102 205 V HA 0.543 4.651 4.120 -0.020 0.000 0.312 205 V C 0.050 176.179 176.094 0.057 0.000 1.135 205 V CA -0.768 61.576 62.300 0.073 0.000 1.022 205 V CB 1.284 33.154 31.823 0.078 0.000 1.056 205 V HN 0.800 nan 8.190 nan 0.000 0.436 206 T N -1.323 113.264 114.554 0.055 0.000 2.918 206 T HA 0.313 4.651 4.350 -0.020 0.000 0.302 206 T C 0.749 175.474 174.700 0.042 0.000 1.045 206 T CA 0.223 62.349 62.100 0.043 0.000 1.114 206 T CB 0.909 69.800 68.868 0.038 0.000 0.965 206 T HN 0.841 nan 8.240 nan 0.000 0.540 207 E N 2.031 122.253 120.200 0.036 0.000 2.153 207 E HA -0.048 4.290 4.350 -0.020 0.000 0.194 207 E C 2.091 178.712 176.600 0.036 0.000 0.988 207 E CA 0.950 57.371 56.400 0.036 0.000 0.811 207 E CB -0.356 29.362 29.700 0.031 0.000 0.746 207 E HN 0.901 nan 8.360 nan 0.000 0.466 208 G N 1.285 110.104 108.800 0.032 0.000 2.654 208 G HA2 -0.091 3.857 3.960 -0.020 0.000 0.215 208 G HA3 -0.091 3.857 3.960 -0.020 0.000 0.215 208 G C 1.540 176.458 174.900 0.031 0.000 1.310 208 G CA 0.602 45.720 45.100 0.029 0.000 0.866 208 G HN 0.308 nan 8.290 nan 0.000 0.558 209 A N -0.683 122.154 122.820 0.029 0.000 2.167 209 A HA 0.432 4.740 4.320 -0.020 0.000 0.214 209 A C 1.340 178.943 177.584 0.033 0.000 1.151 209 A CA 0.600 52.653 52.037 0.027 0.000 0.735 209 A CB -0.410 18.605 19.000 0.025 0.000 0.802 209 A HN 0.795 nan 8.150 nan 0.000 0.467 210 L N -1.728 119.521 121.223 0.043 0.000 3.717 210 L HA -0.176 4.151 4.340 -0.020 0.000 0.411 210 L C -0.575 176.336 176.870 0.068 0.000 1.233 210 L CA -0.255 54.619 54.840 0.056 0.000 0.917 210 L CB -1.822 40.271 42.059 0.057 0.000 1.902 210 L HN 0.363 nan 8.230 nan 0.000 0.894 211 L N 1.924 123.187 121.223 0.067 0.000 2.312 211 L HA 0.472 4.800 4.340 -0.020 0.000 0.281 211 L C -1.480 175.452 176.870 0.104 0.000 1.070 211 L CA -1.739 53.153 54.840 0.086 0.000 0.805 211 L CB 1.103 43.203 42.059 0.068 0.000 1.174 211 L HN -0.142 nan 8.230 nan 0.000 0.434 212 P HA 0.008 nan 4.420 nan 0.000 0.268 212 P C 0.314 177.685 177.300 0.119 0.000 1.205 212 P CA -0.171 63.040 63.100 0.185 0.000 0.771 212 P CB 0.888 32.803 31.700 0.358 0.000 0.858 213 T N -1.583 113.029 114.554 0.096 0.000 3.081 213 T HA 0.263 4.601 4.350 -0.020 0.000 0.250 213 T C 1.370 176.079 174.700 0.015 0.000 1.100 213 T CA 0.737 62.864 62.100 0.045 0.000 1.038 213 T CB -0.559 68.334 68.868 0.041 0.000 0.962 213 T HN 0.626 nan 8.240 nan 0.000 0.516 214 G N 1.409 110.240 108.800 0.051 0.000 2.258 214 G HA2 -0.253 3.695 3.960 -0.020 0.000 0.233 214 G HA3 -0.253 3.695 3.960 -0.020 0.000 0.233 214 G C 0.035 174.977 174.900 0.070 0.000 1.006 214 G CA 0.123 45.209 45.100 -0.024 0.000 0.620 214 G HN 0.828 nan 8.290 nan 0.000 0.511 215 K N 0.910 121.356 120.400 0.076 0.000 2.202 215 K HA 0.538 4.846 4.320 -0.020 0.000 0.264 215 K C -0.066 176.604 176.600 0.116 0.000 1.010 215 K CA -0.553 55.782 56.287 0.079 0.000 0.940 215 K CB 0.225 32.758 32.500 0.054 0.000 0.983 215 K HN 0.062 nan 8.250 nan 0.000 0.475 216 I N 6.254 126.887 120.570 0.105 0.000 2.378 216 I HA 0.303 4.461 4.170 -0.020 0.000 0.291 216 I C 0.280 176.445 176.117 0.079 0.000 0.992 216 I CA -0.676 60.689 61.300 0.107 0.000 1.154 216 I CB 0.884 38.954 38.000 0.117 0.000 1.315 216 I HN 0.625 nan 8.210 nan 0.000 0.448 217 I N 2.364 122.977 120.570 0.071 0.000 3.067 217 I HA 0.629 4.787 4.170 -0.020 0.000 0.312 217 I C -0.511 175.650 176.117 0.074 0.000 1.073 217 I CA -0.887 60.451 61.300 0.064 0.000 1.016 217 I CB 2.365 40.398 38.000 0.056 0.000 1.227 217 I HN 0.401 nan 8.210 nan 0.000 0.456 218 E N 2.705 122.951 120.200 0.077 0.000 2.113 218 E HA 0.430 4.768 4.350 -0.020 0.000 0.273 218 E C -1.113 175.556 176.600 0.116 0.000 0.924 218 E CA -0.741 55.717 56.400 0.096 0.000 0.764 218 E CB 1.694 31.437 29.700 0.073 0.000 1.104 218 E HN 0.441 nan 8.360 nan 0.000 0.406 219 R N 1.870 122.475 120.500 0.176 0.000 2.500 219 R HA 0.205 4.533 4.340 -0.020 0.000 0.277 219 R C 0.132 176.563 176.300 0.219 0.000 1.026 219 R CA -0.869 55.363 56.100 0.220 0.000 1.058 219 R CB 0.512 31.002 30.300 0.317 0.000 1.078 219 R HN 0.308 nan 8.270 nan 0.000 0.509 220 N N 2.615 121.447 118.700 0.219 0.000 2.466 220 N HA 0.142 4.869 4.740 -0.020 0.000 0.263 220 N C -1.132 174.530 175.510 0.253 0.000 1.178 220 N CA 0.208 53.368 53.050 0.183 0.000 0.983 220 N CB -0.057 38.513 38.487 0.139 0.000 1.331 220 N HN 0.524 nan 8.380 nan 0.000 0.500 221 I N 1.257 121.915 120.570 0.147 0.000 2.743 221 I HA 0.468 4.626 4.170 -0.020 0.000 0.292 221 I C -0.781 175.295 176.117 -0.069 0.000 1.343 221 I CA -0.919 60.411 61.300 0.050 0.000 1.038 221 I CB 1.596 39.528 38.000 -0.113 0.000 1.311 221 I HN 0.430 nan 8.210 nan 0.000 0.426 222 A N 4.559 127.333 122.820 -0.078 0.000 2.498 222 A HA 0.501 4.809 4.320 -0.020 0.000 0.239 222 A C 0.379 177.860 177.584 -0.172 0.000 1.068 222 A CA 0.602 52.581 52.037 -0.096 0.000 0.766 222 A CB -0.018 18.938 19.000 -0.074 0.000 1.003 222 A HN 0.768 nan 8.150 nan 0.000 0.497 223 T N -1.033 113.434 114.554 -0.146 0.000 2.889 223 T HA 0.563 4.901 4.350 -0.020 0.000 0.278 223 T C 0.801 175.472 174.700 -0.049 0.000 0.995 223 T CA -0.437 61.536 62.100 -0.212 0.000 0.966 223 T CB 0.173 68.914 68.868 -0.212 0.000 1.237 223 T HN 0.284 nan 8.240 nan 0.000 0.591 224 F N 2.136 121.986 119.950 -0.166 0.000 2.095 224 F HA 0.002 4.518 4.527 -0.019 0.000 0.298 224 F C 2.172 177.898 175.800 -0.124 0.000 1.104 224 F CA 1.608 59.514 58.000 -0.157 0.000 1.232 224 F CB -1.274 37.639 39.000 -0.145 0.000 0.987 224 F HN 0.726 nan 8.300 nan 0.000 0.475 225 D N -1.542 118.915 120.400 0.095 0.000 2.363 225 D HA -0.037 4.591 4.640 -0.020 0.000 0.220 225 D C 0.709 177.007 176.300 -0.003 0.000 0.994 225 D CA 0.221 54.236 54.000 0.026 0.000 0.890 225 D CB -0.639 40.169 40.800 0.012 0.000 0.906 225 D HN -0.062 nan 8.370 nan 0.000 0.530 226 S N 0.167 115.862 115.700 -0.009 0.000 2.549 226 S HA 0.101 4.559 4.470 -0.020 0.000 0.283 226 S C 1.627 176.211 174.600 -0.025 0.000 1.320 226 S CA 0.196 58.383 58.200 -0.022 0.000 1.058 226 S CB 1.114 64.294 63.200 -0.033 0.000 0.882 226 S HN 0.498 nan 8.310 nan 0.000 0.498 227 T N 2.171 116.711 114.554 -0.024 0.000 2.737 227 T HA 0.028 4.366 4.350 -0.020 0.000 0.265 227 T C 0.397 175.079 174.700 -0.030 0.000 1.038 227 T CA 0.859 62.942 62.100 -0.028 0.000 1.144 227 T CB -0.134 68.721 68.868 -0.021 0.000 0.866 227 T HN 0.419 nan 8.240 nan 0.000 0.434 228 K N 2.968 123.355 120.400 -0.022 0.000 2.185 228 K HA 0.443 4.751 4.320 -0.020 0.000 0.269 228 K C -2.593 173.991 176.600 -0.027 0.000 0.987 228 K CA -2.355 53.920 56.287 -0.019 0.000 0.865 228 K CB 1.578 34.076 32.500 -0.004 0.000 1.090 228 K HN 0.279 nan 8.250 nan 0.000 0.450 229 P HA 0.106 nan 4.420 nan 0.000 0.278 229 P C -0.710 176.564 177.300 -0.042 0.000 1.258 229 P CA -0.513 62.553 63.100 -0.055 0.000 0.811 229 P CB 0.825 32.484 31.700 -0.068 0.000 1.063 230 T N 0.812 115.333 114.554 -0.054 0.000 2.761 230 T HA 0.231 4.569 4.350 -0.020 0.000 0.296 230 T C 0.145 174.808 174.700 -0.061 0.000 0.934 230 T CA -0.153 61.938 62.100 -0.015 0.000 1.091 230 T CB -0.008 68.876 68.868 0.028 0.000 0.896 230 T HN 0.073 nan 8.240 nan 0.000 0.515 231 V N 6.071 125.929 119.914 -0.094 0.000 2.407 231 V HA 0.305 4.413 4.120 -0.020 0.000 0.278 231 V C 0.325 176.181 176.094 -0.398 0.000 1.037 231 V CA -0.782 61.358 62.300 -0.268 0.000 0.900 231 V CB 0.908 32.527 31.823 -0.340 0.000 0.983 231 V HN 0.730 nan 8.190 nan 0.000 0.459 232 L N 6.283 127.328 121.223 -0.296 0.000 2.283 232 L HA 0.427 4.755 4.340 -0.020 0.000 0.287 232 L C 0.516 177.237 176.870 -0.248 0.000 1.073 232 L CA -0.256 54.481 54.840 -0.172 0.000 0.822 232 L CB -0.069 41.957 42.059 -0.055 0.000 1.186 232 L HN 0.688 nan 8.230 nan 0.000 0.436 233 H N 1.396 120.488 119.070 0.037 0.000 2.523 233 H HA 0.100 4.644 4.556 -0.020 0.000 0.317 233 H C 0.611 175.965 175.328 0.044 0.000 1.511 233 H CA -0.624 55.444 56.048 0.033 0.000 1.499 233 H CB 0.992 30.767 29.762 0.022 0.000 1.742 233 H HN 0.493 nan 8.280 nan 0.000 0.750 234 E N 0.495 120.811 120.200 0.194 0.000 2.048 234 E HA -0.203 4.135 4.350 -0.020 0.000 0.202 234 E C 0.662 177.318 176.600 0.094 0.000 1.021 234 E CA 2.289 58.759 56.400 0.117 0.000 0.825 234 E CB -0.031 29.721 29.700 0.088 0.000 0.756 234 E HN 0.561 nan 8.360 nan 0.000 0.454 235 D N -1.799 118.653 120.400 0.087 0.000 2.454 235 D HA 0.097 4.725 4.640 -0.020 0.000 0.219 235 D C 0.138 176.471 176.300 0.055 0.000 1.081 235 D CA 0.382 54.419 54.000 0.062 0.000 0.867 235 D CB 0.742 41.567 40.800 0.042 0.000 1.054 235 D HN 0.094 nan 8.370 nan 0.000 0.500 236 T N 1.090 115.689 114.554 0.075 0.000 2.906 236 T HA 0.423 4.761 4.350 -0.020 0.000 0.295 236 T C -2.836 171.931 174.700 0.112 0.000 1.075 236 T CA -1.984 60.145 62.100 0.048 0.000 1.005 236 T CB 2.553 71.434 68.868 0.023 0.000 1.136 236 T HN -0.253 nan 8.240 nan 0.000 0.498 237 P HA 0.403 nan 4.420 nan 0.000 0.279 237 P C -1.060 176.090 177.300 -0.249 0.000 1.252 237 P CA -0.511 62.493 63.100 -0.159 0.000 0.811 237 P CB 1.235 32.776 31.700 -0.266 0.000 1.035 238 V N 2.923 122.631 119.914 -0.344 0.000 2.398 238 V HA 0.567 4.675 4.120 -0.020 0.000 0.286 238 V C -1.329 174.545 176.094 -0.367 0.000 1.026 238 V CA -0.570 61.604 62.300 -0.209 0.000 0.868 238 V CB -0.201 31.596 31.823 -0.044 0.000 0.982 238 V HN 0.306 nan 8.190 nan 0.000 0.443 239 F N 4.592 124.620 119.950 0.130 0.000 2.546 239 F HA 0.688 5.204 4.527 -0.019 0.000 0.320 239 F C 0.164 176.081 175.800 0.194 0.000 1.076 239 F CA -0.522 57.553 58.000 0.126 0.000 0.928 239 F CB 2.316 41.396 39.000 0.132 0.000 1.189 239 F HN 0.508 nan 8.300 nan 0.000 0.465 240 D N 1.637 122.218 120.400 0.303 0.000 3.888 240 D HA 0.175 4.803 4.640 -0.020 0.000 0.271 240 D C -1.471 174.791 176.300 -0.063 0.000 1.399 240 D CA -0.016 54.141 54.000 0.260 0.000 0.775 240 D CB 0.126 41.123 40.800 0.329 0.000 1.356 240 D HN 0.541 nan 8.370 nan 0.000 0.753 241 C N -0.990 118.026 119.300 -0.474 0.000 2.889 241 C HA 0.913 5.361 4.460 -0.020 0.000 0.307 241 C C 0.298 174.719 174.990 -0.947 0.000 1.251 241 C CA -0.658 58.004 59.018 -0.593 0.000 1.593 241 C CB 1.213 28.693 27.740 -0.433 0.000 2.104 241 C HN 0.254 nan 8.230 nan 0.000 0.476 242 T N 2.305 116.552 114.554 -0.511 0.000 2.733 242 T HA 0.533 4.871 4.350 -0.020 0.000 0.294 242 T C -0.679 173.776 174.700 -0.409 0.000 0.956 242 T CA 0.266 62.194 62.100 -0.286 0.000 0.987 242 T CB -0.046 68.824 68.868 0.002 0.000 0.920 242 T HN 0.468 nan 8.240 nan 0.000 0.470 243 F N 2.612 122.497 119.950 -0.109 0.000 2.397 243 F HA 0.472 4.987 4.527 -0.020 0.000 0.331 243 F C 0.628 176.354 175.800 -0.122 0.000 1.090 243 F CA -1.505 56.430 58.000 -0.107 0.000 1.065 243 F CB 0.733 39.652 39.000 -0.135 0.000 1.184 243 F HN 0.273 nan 8.300 nan 0.000 0.499 244 I N 4.246 124.878 120.570 0.102 0.000 2.312 244 I HA 0.173 4.331 4.170 -0.020 0.000 0.291 244 I C 0.100 176.209 176.117 -0.014 0.000 1.031 244 I CA -0.339 60.968 61.300 0.012 0.000 1.293 244 I CB 0.597 38.631 38.000 0.057 0.000 1.403 244 I HN 0.460 nan 8.210 nan 0.000 0.484 245 I N 5.895 126.427 120.570 -0.062 0.000 2.278 245 I HA 0.012 4.170 4.170 -0.020 0.000 0.296 245 I C 1.445 177.536 176.117 -0.044 0.000 1.121 245 I CA -0.057 61.202 61.300 -0.069 0.000 1.267 245 I CB 0.123 38.074 38.000 -0.081 0.000 1.447 245 I HN 0.538 nan 8.210 nan 0.000 0.509 246 D N 5.198 125.578 120.400 -0.032 0.000 2.157 246 D HA -0.283 4.345 4.640 -0.020 0.000 0.191 246 D C 2.157 178.455 176.300 -0.003 0.000 1.004 246 D CA 2.216 56.211 54.000 -0.008 0.000 0.854 246 D CB 0.378 41.171 40.800 -0.011 0.000 0.936 246 D HN 0.639 nan 8.370 nan 0.000 0.446 247 A N -0.313 122.499 122.820 -0.014 0.000 1.969 247 A HA -0.135 4.173 4.320 -0.020 0.000 0.218 247 A C 1.820 179.399 177.584 -0.009 0.000 1.169 247 A CA 1.461 53.492 52.037 -0.009 0.000 0.635 247 A CB -0.273 18.720 19.000 -0.012 0.000 0.810 247 A HN 0.273 nan 8.150 nan 0.000 0.445 248 N N -0.327 118.361 118.700 -0.020 0.000 2.254 248 N HA -0.019 4.709 4.740 -0.020 0.000 0.190 248 N C 1.424 176.927 175.510 -0.011 0.000 1.107 248 N CA 0.942 53.976 53.050 -0.026 0.000 0.869 248 N CB -0.005 38.449 38.487 -0.054 0.000 0.983 248 N HN 0.808 nan 8.380 nan 0.000 0.487 249 K N 1.088 121.493 120.400 0.010 0.000 2.074 249 K HA -0.136 4.172 4.320 -0.020 0.000 0.209 249 K C 0.162 176.841 176.600 0.132 0.000 1.048 249 K CA 1.686 58.013 56.287 0.068 0.000 0.926 249 K CB -0.318 32.240 32.500 0.097 0.000 0.713 249 K HN -0.082 nan 8.250 nan 0.000 0.444 250 D N 1.109 121.567 120.400 0.096 0.000 2.348 250 D HA 0.010 4.638 4.640 -0.020 0.000 0.248 250 D C -0.395 175.964 176.300 0.099 0.000 1.142 250 D CA 0.022 54.084 54.000 0.104 0.000 0.904 250 D CB -0.025 40.819 40.800 0.073 0.000 0.901 250 D HN 0.109 nan 8.370 nan 0.000 0.523 251 L N 1.143 122.426 121.223 0.100 0.000 2.500 251 L HA 0.032 4.359 4.340 -0.020 0.000 0.272 251 L C 0.632 177.576 176.870 0.124 0.000 1.149 251 L CA 0.556 55.447 54.840 0.085 0.000 0.897 251 L CB 0.452 42.545 42.059 0.056 0.000 1.178 251 L HN -0.190 nan 8.230 nan 0.000 0.473 252 K N 3.166 123.625 120.400 0.097 0.000 2.438 252 K HA 0.263 4.570 4.320 -0.020 0.000 0.205 252 K C -0.077 176.576 176.600 0.089 0.000 1.033 252 K CA 0.275 56.624 56.287 0.104 0.000 1.089 252 K CB 0.306 32.857 32.500 0.085 0.000 0.857 252 K HN 0.804 nan 8.250 nan 0.000 0.522 253 T N -2.982 111.618 114.554 0.077 0.000 2.865 253 T HA 0.211 4.549 4.350 -0.020 0.000 0.294 253 T C 1.168 175.912 174.700 0.073 0.000 1.119 253 T CA -0.588 61.553 62.100 0.068 0.000 1.007 253 T CB 1.631 70.526 68.868 0.045 0.000 1.225 253 T HN -0.008 nan 8.240 nan 0.000 0.515 254 T N -2.437 112.167 114.554 0.083 0.000 3.023 254 T HA 0.057 4.395 4.350 -0.020 0.000 0.266 254 T C 0.575 175.284 174.700 0.015 0.000 1.093 254 T CA 0.668 62.839 62.100 0.120 0.000 1.129 254 T CB -0.358 68.619 68.868 0.181 0.000 0.899 254 T HN 0.645 nan 8.240 nan 0.000 0.491 255 D N 2.375 122.767 120.400 -0.013 0.000 2.522 255 D HA 0.231 4.859 4.640 -0.020 0.000 0.218 255 D C 1.406 177.657 176.300 -0.082 0.000 1.149 255 D CA -0.066 53.894 54.000 -0.068 0.000 0.981 255 D CB 0.673 41.455 40.800 -0.031 0.000 1.041 255 D HN 0.380 nan 8.370 nan 0.000 0.518 256 S N 1.285 116.903 115.700 -0.138 0.000 2.406 256 S HA -0.109 4.348 4.470 -0.020 0.000 0.228 256 S C 1.996 176.531 174.600 -0.107 0.000 1.020 256 S CA 0.437 58.569 58.200 -0.113 0.000 0.965 256 S CB -0.192 62.923 63.200 -0.142 0.000 0.798 256 S HN 0.250 nan 8.310 nan 0.000 0.488 257 V N 3.091 122.927 119.914 -0.130 0.000 2.469 257 V HA -0.147 3.961 4.120 -0.020 0.000 0.251 257 V C 3.040 179.090 176.094 -0.074 0.000 1.064 257 V CA 1.991 64.225 62.300 -0.109 0.000 1.066 257 V CB -1.013 30.738 31.823 -0.119 0.000 0.667 257 V HN 0.844 nan 8.190 nan 0.000 0.461 258 S N -0.209 115.454 115.700 -0.061 0.000 2.496 258 S HA -0.037 4.420 4.470 -0.020 0.000 0.224 258 S C 1.713 176.294 174.600 -0.032 0.000 0.996 258 S CA 1.055 59.230 58.200 -0.041 0.000 0.927 258 S CB 0.409 63.590 63.200 -0.031 0.000 0.774 258 S HN 0.592 nan 8.310 nan 0.000 0.524 259 V N -1.803 118.090 119.914 -0.034 0.000 3.455 259 V HA 0.449 4.557 4.120 -0.020 0.000 0.250 259 V C -0.235 175.844 176.094 -0.026 0.000 1.230 259 V CA -0.201 62.085 62.300 -0.022 0.000 1.105 259 V CB -0.502 31.315 31.823 -0.011 0.000 0.850 259 V HN 0.239 nan 8.190 nan 0.000 0.461 260 N N 1.871 120.547 118.700 -0.039 0.000 2.362 260 N HA 0.475 5.203 4.740 -0.020 0.000 0.298 260 N C -0.828 174.652 175.510 -0.049 0.000 1.048 260 N CA -0.374 52.651 53.050 -0.042 0.000 0.858 260 N CB 1.804 40.261 38.487 -0.051 0.000 1.218 260 N HN 0.454 nan 8.380 nan 0.000 0.488 261 K N 0.657 121.032 120.400 -0.042 0.000 2.154 261 K HA 0.248 4.556 4.320 -0.020 0.000 0.264 261 K C -0.110 176.459 176.600 -0.051 0.000 1.008 261 K CA -0.755 55.506 56.287 -0.043 0.000 0.937 261 K CB 1.023 33.503 32.500 -0.034 0.000 1.002 261 K HN 0.257 nan 8.250 nan 0.000 0.469 262 L N 3.778 124.968 121.223 -0.056 0.000 2.433 262 L HA 0.073 4.401 4.340 -0.020 0.000 0.284 262 L C -0.668 176.175 176.870 -0.046 0.000 1.120 262 L CA -0.045 54.758 54.840 -0.061 0.000 0.879 262 L CB 0.103 42.121 42.059 -0.068 0.000 1.232 262 L HN 0.362 nan 8.230 nan 0.000 0.454 263 V N 4.361 124.253 119.914 -0.036 0.000 2.667 263 V HA 0.765 4.873 4.120 -0.020 0.000 0.308 263 V C -2.450 173.649 176.094 0.008 0.000 1.048 263 V CA -2.100 60.191 62.300 -0.014 0.000 0.928 263 V CB 1.395 33.216 31.823 -0.004 0.000 1.004 263 V HN 0.664 nan 8.190 nan 0.000 0.444 264 P HA 0.179 nan 4.420 nan 0.000 0.271 264 P C 0.359 177.807 177.300 0.247 0.000 1.220 264 P CA 0.277 63.420 63.100 0.072 0.000 0.768 264 P CB 1.606 33.281 31.700 -0.042 0.000 0.848 265 V N 0.554 120.595 119.914 0.212 0.000 3.497 265 V HA 0.486 4.594 4.120 -0.020 0.000 0.272 265 V C -0.120 176.063 176.094 0.148 0.000 1.474 265 V CA 0.100 62.466 62.300 0.111 0.000 1.025 265 V CB -0.294 31.537 31.823 0.013 0.000 0.820 265 V HN 0.356 nan 8.190 nan 0.000 0.437 266 F N 1.290 121.275 119.950 0.060 0.000 2.604 266 F HA 0.761 5.275 4.527 -0.021 0.000 0.316 266 F C -1.020 174.695 175.800 -0.142 0.000 1.136 266 F CA -0.774 57.191 58.000 -0.058 0.000 0.989 266 F CB 1.862 40.757 39.000 -0.174 0.000 1.258 266 F HN -0.120 nan 8.300 nan 0.000 0.451 267 K N 4.720 124.585 120.400 -0.891 0.000 2.378 267 K HA 0.911 5.219 4.320 -0.020 0.000 0.252 267 K C -1.433 174.578 176.600 -0.981 0.000 0.931 267 K CA -1.042 54.776 56.287 -0.782 0.000 0.794 267 K CB 2.257 34.470 32.500 -0.480 0.000 1.181 267 K HN 0.691 nan 8.250 nan 0.000 0.425 268 A N 2.061 124.556 122.820 -0.542 0.000 2.515 268 A HA 0.754 5.062 4.320 -0.020 0.000 0.296 268 A C -2.105 175.549 177.584 0.117 0.000 1.094 268 A CA -0.611 51.303 52.037 -0.205 0.000 0.718 268 A CB 1.310 20.380 19.000 0.116 0.000 1.307 268 A HN 0.708 nan 8.150 nan 0.000 0.408 269 Y N 1.019 121.314 120.300 -0.010 0.000 2.521 269 Y HA 0.540 5.077 4.550 -0.021 0.000 0.332 269 Y C -1.640 174.295 175.900 0.059 0.000 1.121 269 Y CA -0.585 57.549 58.100 0.057 0.000 1.037 269 Y CB 1.511 39.969 38.460 -0.003 0.000 1.330 269 Y HN 0.845 nan 8.280 nan 0.000 0.452 270 H N 7.443 126.081 119.070 -0.720 0.000 2.646 270 H HA 0.375 4.919 4.556 -0.020 0.000 0.328 270 H C -2.367 172.390 175.328 -0.951 0.000 0.998 270 H CA -2.433 53.259 56.048 -0.593 0.000 1.225 270 H CB 2.541 32.154 29.762 -0.249 0.000 1.457 270 H HN 0.501 nan 8.280 nan 0.000 0.505 271 P HA -0.127 nan 4.420 nan 0.000 0.218 271 P C 1.215 178.289 177.300 -0.377 0.000 1.148 271 P CA 1.126 64.056 63.100 -0.283 0.000 0.822 271 P CB 0.511 32.186 31.700 -0.042 0.000 0.784 272 E N -0.687 119.457 120.200 -0.094 0.000 2.158 272 E HA -0.089 4.249 4.350 -0.020 0.000 0.191 272 E C 1.720 178.114 176.600 -0.343 0.000 0.982 272 E CA 1.277 57.560 56.400 -0.196 0.000 0.823 272 E CB 0.021 29.681 29.700 -0.067 0.000 0.766 272 E HN 0.243 nan 8.360 nan 0.000 0.468 273 S N -1.463 114.040 115.700 -0.328 0.000 2.502 273 S HA -0.007 4.451 4.470 -0.020 0.000 0.215 273 S C 0.480 175.024 174.600 -0.094 0.000 1.009 273 S CA 0.054 58.130 58.200 -0.205 0.000 0.908 273 S CB 0.153 63.258 63.200 -0.159 0.000 0.801 273 S HN 0.340 nan 8.310 nan 0.000 0.505 274 H N 0.124 119.157 119.070 -0.062 0.000 3.211 274 H HA -0.107 4.437 4.556 -0.020 0.000 0.240 274 H C -0.364 175.079 175.328 0.192 0.000 1.148 274 H CA 1.101 57.190 56.048 0.069 0.000 1.160 274 H CB -2.269 27.593 29.762 0.167 0.000 1.232 274 H HN 0.512 nan 8.280 nan 0.000 0.321 275 I N 1.620 122.281 120.570 0.153 0.000 2.396 275 I HA 0.075 4.233 4.170 -0.020 0.000 0.289 275 I C 0.901 177.247 176.117 0.382 0.000 1.056 275 I CA 0.041 61.499 61.300 0.263 0.000 1.365 275 I CB 0.865 38.992 38.000 0.212 0.000 1.407 275 I HN -0.075 nan 8.210 nan 0.000 0.509 276 K N 6.933 127.593 120.400 0.434 0.000 2.159 276 K HA 0.477 4.785 4.320 -0.020 0.000 0.266 276 K C -1.362 175.415 176.600 0.295 0.000 0.975 276 K CA -0.274 56.239 56.287 0.378 0.000 0.865 276 K CB 0.888 33.517 32.500 0.216 0.000 1.087 276 K HN 0.323 nan 8.250 nan 0.000 0.446 277 F N 2.665 122.587 119.950 -0.047 0.000 2.547 277 F HA 0.486 5.000 4.527 -0.022 0.000 0.316 277 F C -1.335 174.279 175.800 -0.310 0.000 1.121 277 F CA -0.988 56.802 58.000 -0.350 0.000 0.911 277 F CB 1.644 40.508 39.000 -0.226 0.000 1.179 277 F HN 0.698 nan 8.300 nan 0.000 0.443 278 E N 4.940 124.734 120.200 -0.676 0.000 2.292 278 E HA 0.629 4.967 4.350 -0.020 0.000 0.272 278 E C -2.074 174.178 176.600 -0.580 0.000 0.881 278 E CA -0.756 55.274 56.400 -0.616 0.000 0.754 278 E CB 2.501 31.993 29.700 -0.348 0.000 1.201 278 E HN 0.494 nan 8.360 nan 0.000 0.425 279 V N 2.793 122.467 119.914 -0.399 0.000 2.448 279 V HA 0.444 4.552 4.120 -0.020 0.000 0.295 279 V C -0.465 175.613 176.094 -0.027 0.000 1.025 279 V CA -0.553 61.675 62.300 -0.120 0.000 0.859 279 V CB 1.741 33.539 31.823 -0.041 0.000 0.988 279 V HN 0.630 nan 8.190 nan 0.000 0.431 280 S N 2.595 118.288 115.700 -0.013 0.000 2.536 280 S HA 0.841 5.299 4.470 -0.020 0.000 0.298 280 S C -0.322 174.253 174.600 -0.043 0.000 1.083 280 S CA -0.552 57.632 58.200 -0.026 0.000 0.995 280 S CB 2.089 65.261 63.200 -0.047 0.000 1.058 280 S HN 0.868 nan 8.310 nan 0.000 0.488 281 T N -0.042 114.482 114.554 -0.049 0.000 2.840 281 T HA 0.461 4.799 4.350 -0.020 0.000 0.317 281 T C 0.435 175.085 174.700 -0.083 0.000 1.401 281 T CA -0.288 61.765 62.100 -0.078 0.000 1.028 281 T CB 1.296 70.126 68.868 -0.062 0.000 1.317 281 T HN 0.648 nan 8.240 nan 0.000 0.495 282 T N -0.292 114.197 114.554 -0.108 0.000 3.086 282 T HA 0.326 4.664 4.350 -0.020 0.000 0.250 282 T C 0.333 174.971 174.700 -0.103 0.000 1.074 282 T CA -0.250 61.788 62.100 -0.103 0.000 0.988 282 T CB 0.090 68.885 68.868 -0.121 0.000 0.988 282 T HN 0.423 nan 8.240 nan 0.000 0.530 283 E N 2.786 122.923 120.200 -0.105 0.000 2.373 283 E HA 0.188 4.526 4.350 -0.020 0.000 0.263 283 E C -1.612 174.905 176.600 -0.138 0.000 1.073 283 E CA -2.534 53.797 56.400 -0.114 0.000 0.894 283 E CB 1.289 30.928 29.700 -0.102 0.000 1.008 283 E HN 0.131 nan 8.360 nan 0.000 0.420 284 P HA -0.057 nan 4.420 nan 0.000 0.229 284 P C 0.234 177.326 177.300 -0.347 0.000 1.160 284 P CA 0.925 63.874 63.100 -0.252 0.000 0.777 284 P CB 0.419 31.943 31.700 -0.294 0.000 0.814 285 T N -3.607 110.723 114.554 -0.374 0.000 2.883 285 T HA 0.568 4.906 4.350 -0.020 0.000 0.301 285 T C -1.169 173.443 174.700 -0.147 0.000 1.158 285 T CA -0.931 60.984 62.100 -0.308 0.000 1.007 285 T CB 2.158 70.724 68.868 -0.504 0.000 1.186 285 T HN -0.151 nan 8.240 nan 0.000 0.499 286 V N 1.234 121.122 119.914 -0.045 0.000 2.623 286 V HA 0.580 4.688 4.120 -0.020 0.000 0.304 286 V C -1.623 174.535 176.094 0.107 0.000 1.054 286 V CA -0.677 61.640 62.300 0.029 0.000 0.882 286 V CB 1.656 33.497 31.823 0.030 0.000 1.002 286 V HN 1.182 nan 8.190 nan 0.000 0.424 287 H N 5.654 124.723 119.070 -0.001 0.000 2.541 287 H HA 0.627 5.171 4.556 -0.020 0.000 0.316 287 H C -0.737 174.618 175.328 0.044 0.000 1.043 287 H CA -0.510 55.542 56.048 0.006 0.000 1.232 287 H CB 1.574 31.321 29.762 -0.025 0.000 1.406 287 H HN 0.695 nan 8.280 nan 0.000 0.469 288 L N 6.489 127.671 121.223 -0.070 0.000 2.292 288 L HA 0.290 4.618 4.340 -0.020 0.000 0.284 288 L C -1.743 175.243 176.870 0.192 0.000 1.065 288 L CA -0.519 54.351 54.840 0.050 0.000 0.806 288 L CB 0.374 42.473 42.059 0.067 0.000 1.175 288 L HN 0.698 nan 8.230 nan 0.000 0.431 289 Y N 2.709 123.107 120.300 0.163 0.000 2.332 289 Y HA 0.310 4.847 4.550 -0.020 0.000 0.325 289 Y C 0.471 176.552 175.900 0.301 0.000 1.054 289 Y CA -1.019 57.228 58.100 0.245 0.000 1.119 289 Y CB 1.444 40.054 38.460 0.250 0.000 1.168 289 Y HN 0.732 nan 8.280 nan 0.000 0.439 290 T N 1.174 115.752 114.554 0.039 0.000 3.439 290 T HA 0.240 4.578 4.350 -0.020 0.000 0.251 290 T C 1.335 175.899 174.700 -0.226 0.000 1.108 290 T CA 0.291 62.395 62.100 0.007 0.000 0.982 290 T CB -0.883 68.074 68.868 0.149 0.000 1.024 290 T HN 1.550 nan 8.240 nan 0.000 0.573 291 G N 2.029 110.298 108.800 -0.885 0.000 2.341 291 G HA2 -0.291 3.657 3.960 -0.020 0.000 0.292 291 G HA3 -0.291 3.657 3.960 -0.020 0.000 0.292 291 G C 0.242 175.056 174.900 -0.143 0.000 1.021 291 G CA 0.423 45.216 45.100 -0.512 0.000 0.905 291 G HN 0.619 nan 8.290 nan 0.000 0.508 292 D N -0.543 119.826 120.400 -0.052 0.000 2.269 292 D HA -0.000 4.628 4.640 -0.020 0.000 0.208 292 D C 1.936 178.347 176.300 0.184 0.000 0.963 292 D CA 1.228 55.300 54.000 0.120 0.000 0.864 292 D CB -0.078 40.822 40.800 0.168 0.000 0.936 292 D HN 0.653 nan 8.370 nan 0.000 0.505 293 N N -0.160 118.727 118.700 0.313 0.000 2.268 293 N HA 0.143 4.871 4.740 -0.020 0.000 0.204 293 N C -0.371 175.257 175.510 0.198 0.000 1.124 293 N CA -0.284 52.924 53.050 0.263 0.000 0.838 293 N CB 0.503 39.178 38.487 0.313 0.000 0.994 293 N HN 0.094 nan 8.380 nan 0.000 0.489 294 L N 1.688 122.993 121.223 0.137 0.000 2.490 294 L HA 0.097 4.425 4.340 -0.020 0.000 0.274 294 L C 0.436 177.352 176.870 0.076 0.000 1.201 294 L CA -0.205 54.661 54.840 0.042 0.000 0.869 294 L CB 0.005 42.016 42.059 -0.079 0.000 1.123 294 L HN 0.337 nan 8.230 nan 0.000 0.484 295 C N 0.857 120.214 119.300 0.095 0.000 3.336 295 C HA 0.961 5.409 4.460 -0.020 0.000 0.339 295 C C 0.621 175.663 174.990 0.087 0.000 1.468 295 C CA -0.074 58.992 59.018 0.080 0.000 1.287 295 C CB 0.794 28.575 27.740 0.069 0.000 1.682 295 C HN 1.148 nan 8.230 nan 0.000 0.451 296 G N 1.207 110.025 108.800 0.030 0.000 2.596 296 G HA2 -0.184 3.764 3.960 -0.020 0.000 0.258 296 G HA3 -0.184 3.764 3.960 -0.020 0.000 0.258 296 G C 0.563 175.399 174.900 -0.107 0.000 1.207 296 G CA 0.429 45.524 45.100 -0.008 0.000 0.954 296 G HN 0.940 nan 8.290 nan 0.000 0.551 297 K N 0.432 120.684 120.400 -0.248 0.000 2.288 297 K HA 0.179 4.487 4.320 -0.020 0.000 0.201 297 K C 0.725 176.889 176.600 -0.727 0.000 1.048 297 K CA 0.745 56.713 56.287 -0.533 0.000 0.956 297 K CB -0.094 31.955 32.500 -0.752 0.000 0.746 297 K HN 0.321 nan 8.250 nan 0.000 0.461 298 F N 0.485 120.371 119.950 -0.106 0.000 2.421 298 F HA 0.234 4.749 4.527 -0.020 0.000 0.337 298 F C 0.574 176.313 175.800 -0.102 0.000 1.105 298 F CA -1.230 56.683 58.000 -0.145 0.000 1.049 298 F CB 0.924 39.775 39.000 -0.248 0.000 1.139 298 F HN -0.423 nan 8.300 nan 0.000 0.479 299 V N 4.159 124.118 119.914 0.076 0.000 2.607 299 V HA 0.258 4.366 4.120 -0.020 0.000 0.289 299 V C -2.039 174.083 176.094 0.046 0.000 1.053 299 V CA -1.953 60.372 62.300 0.041 0.000 0.996 299 V CB 1.157 32.995 31.823 0.025 0.000 0.995 299 V HN 0.530 nan 8.190 nan 0.000 0.476 300 P HA 0.123 nan 4.420 nan 0.000 0.266 300 P C 0.252 177.579 177.300 0.044 0.000 1.195 300 P CA 0.225 63.352 63.100 0.045 0.000 0.768 300 P CB 0.155 31.890 31.700 0.058 0.000 0.838 301 R N 0.328 120.850 120.500 0.037 0.000 3.875 301 R HA -0.165 4.163 4.340 -0.020 0.000 0.321 301 R C 0.846 177.196 176.300 0.082 0.000 1.196 301 R CA 1.019 57.156 56.100 0.062 0.000 0.868 301 R CB -2.644 27.700 30.300 0.074 0.000 1.333 301 R HN 0.647 nan 8.270 nan 0.000 0.522 302 S N -1.122 114.609 115.700 0.051 0.000 2.593 302 S HA 0.267 4.725 4.470 -0.020 0.000 0.217 302 S C 0.802 175.438 174.600 0.060 0.000 0.966 302 S CA 0.320 58.554 58.200 0.057 0.000 0.914 302 S CB 1.308 64.537 63.200 0.049 0.000 0.776 302 S HN 0.602 nan 8.310 nan 0.000 0.523 303 G N 0.830 109.683 108.800 0.089 0.000 2.632 303 G HA2 0.527 4.475 3.960 -0.020 0.000 0.292 303 G HA3 0.527 4.475 3.960 -0.020 0.000 0.292 303 G C -1.315 173.752 174.900 0.277 0.000 1.465 303 G CA -1.074 44.103 45.100 0.130 0.000 0.824 303 G HN 0.412 nan 8.290 nan 0.000 0.509 304 F N -0.038 120.033 119.950 0.201 0.000 2.546 304 F HA 0.918 5.433 4.527 -0.020 0.000 0.320 304 F C 0.008 175.866 175.800 0.097 0.000 1.076 304 F CA -1.580 56.496 58.000 0.128 0.000 0.928 304 F CB 1.997 41.087 39.000 0.150 0.000 1.189 304 F HN 0.746 nan 8.300 nan 0.000 0.465 305 A N 1.981 124.850 122.820 0.081 0.000 2.337 305 A HA 0.775 5.083 4.320 -0.020 0.000 0.329 305 A C -1.280 176.358 177.584 0.090 0.000 1.146 305 A CA -0.824 51.167 52.037 -0.077 0.000 0.800 305 A CB 1.571 20.313 19.000 -0.429 0.000 1.220 305 A HN 0.854 nan 8.150 nan 0.000 0.472 306 V N 3.256 123.227 119.914 0.095 0.000 2.315 306 V HA 0.204 4.311 4.120 -0.020 0.000 0.265 306 V C -0.385 175.745 176.094 0.060 0.000 1.019 306 V CA -0.237 62.044 62.300 -0.030 0.000 0.824 306 V CB 0.412 32.092 31.823 -0.237 0.000 1.072 306 V HN 0.937 nan 8.190 nan 0.000 0.448 307 Q N 4.281 124.101 119.800 0.034 0.000 2.361 307 Q HA 0.295 4.623 4.340 -0.020 0.000 0.250 307 Q C 0.307 176.339 176.000 0.053 0.000 1.023 307 Q CA -0.322 55.498 55.803 0.029 0.000 0.915 307 Q CB 0.959 29.664 28.738 -0.054 0.000 1.238 307 Q HN 0.736 nan 8.270 nan 0.000 0.451 308 Q N 1.617 121.454 119.800 0.062 0.000 2.373 308 Q HA 0.584 4.912 4.340 -0.020 0.000 0.255 308 Q C -0.229 175.774 176.000 0.005 0.000 0.980 308 Q CA 0.026 55.843 55.803 0.024 0.000 0.882 308 Q CB 1.423 30.172 28.738 0.019 0.000 1.249 308 Q HN 0.679 nan 8.270 nan 0.000 0.438 309 G N 1.450 110.215 108.800 -0.057 0.000 2.348 309 G HA2 0.366 4.314 3.960 -0.020 0.000 0.296 309 G HA3 0.366 4.314 3.960 -0.020 0.000 0.296 309 G C -1.406 173.379 174.900 -0.193 0.000 1.258 309 G CA -1.053 43.996 45.100 -0.084 0.000 0.868 309 G HN 0.473 nan 8.290 nan 0.000 0.488 310 R N 0.469 120.853 120.500 -0.193 0.000 2.587 310 R HA 0.554 4.882 4.340 -0.020 0.000 0.283 310 R C -0.648 175.572 176.300 -0.134 0.000 1.472 310 R CA -0.426 55.525 56.100 -0.248 0.000 1.578 310 R CB 0.065 30.341 30.300 -0.039 0.000 1.130 310 R HN 0.610 nan 8.270 nan 0.000 0.602 311 Y N -1.533 118.614 120.300 -0.255 0.000 2.918 311 Y HA -0.404 4.134 4.550 -0.019 0.000 0.464 311 Y C 0.097 175.930 175.900 -0.112 0.000 1.212 311 Y CA 0.351 58.238 58.100 -0.355 0.000 2.442 311 Y CB -0.961 36.993 38.460 -0.842 0.000 1.248 311 Y HN 0.118 nan 8.280 nan 0.000 0.636 312 V N 0.792 120.820 119.914 0.190 0.000 2.638 312 V HA 0.424 4.532 4.120 -0.020 0.000 0.306 312 V C 0.035 176.342 176.094 0.354 0.000 1.052 312 V CA -0.141 62.298 62.300 0.233 0.000 0.885 312 V CB 1.496 33.424 31.823 0.174 0.000 0.999 312 V HN 0.909 nan 8.190 nan 0.000 0.424 313 D N 3.232 123.833 120.400 0.334 0.000 2.911 313 D HA -0.252 4.376 4.640 -0.020 0.000 0.227 313 D C 1.418 177.928 176.300 0.350 0.000 1.164 313 D CA 1.270 55.436 54.000 0.276 0.000 0.782 313 D CB -0.517 40.401 40.800 0.197 0.000 1.094 313 D HN 0.867 nan 8.370 nan 0.000 0.425 314 A N -0.125 122.989 122.820 0.489 0.000 1.908 314 A HA -0.183 4.125 4.320 -0.020 0.000 0.218 314 A C 2.258 180.048 177.584 0.343 0.000 1.181 314 A CA 1.586 53.939 52.037 0.527 0.000 0.627 314 A CB -0.480 18.834 19.000 0.523 0.000 0.818 314 A HN 0.525 nan 8.150 nan 0.000 0.445 315 I N 0.143 120.890 120.570 0.295 0.000 2.530 315 I HA -0.204 3.954 4.170 -0.020 0.000 0.257 315 I C 1.143 177.321 176.117 0.102 0.000 1.179 315 I CA 1.546 62.928 61.300 0.136 0.000 1.440 315 I CB -0.250 37.702 38.000 -0.079 0.000 1.087 315 I HN 0.249 nan 8.210 nan 0.000 0.440 316 N N 0.427 119.190 118.700 0.104 0.000 2.236 316 N HA 0.103 4.831 4.740 -0.020 0.000 0.196 316 N C -0.328 175.193 175.510 0.019 0.000 1.114 316 N CA 0.142 53.234 53.050 0.070 0.000 0.859 316 N CB 0.321 38.848 38.487 0.066 0.000 0.982 316 N HN 0.205 nan 8.380 nan 0.000 0.493 317 R N 1.148 121.653 120.500 0.008 0.000 2.338 317 R HA 0.228 4.556 4.340 -0.020 0.000 0.317 317 R C 0.419 176.636 176.300 -0.138 0.000 0.968 317 R CA -0.467 55.541 56.100 -0.153 0.000 0.849 317 R CB 1.044 31.116 30.300 -0.381 0.000 1.128 317 R HN -0.027 nan 8.270 nan 0.000 0.448 318 D N 2.244 122.552 120.400 -0.153 0.000 2.123 318 D HA -0.215 4.413 4.640 -0.020 0.000 0.196 318 D C 1.322 177.554 176.300 -0.114 0.000 0.992 318 D CA 1.729 55.669 54.000 -0.099 0.000 0.833 318 D CB 0.350 41.097 40.800 -0.089 0.000 0.954 318 D HN 0.677 nan 8.370 nan 0.000 0.455 319 E N -0.517 119.525 120.200 -0.262 0.000 2.268 319 E HA -0.155 4.183 4.350 -0.020 0.000 0.195 319 E C 1.162 177.735 176.600 -0.045 0.000 0.995 319 E CA 0.714 56.968 56.400 -0.243 0.000 0.836 319 E CB -0.272 29.157 29.700 -0.453 0.000 0.763 319 E HN 0.368 nan 8.360 nan 0.000 0.491 320 W N 0.787 122.006 121.300 -0.136 0.000 2.870 320 W HA 0.390 5.038 4.660 -0.019 0.000 0.358 320 W C 1.843 178.373 176.519 0.018 0.000 1.043 320 W CA -1.072 56.187 57.345 -0.143 0.000 1.692 320 W CB -0.251 28.987 29.460 -0.371 0.000 1.100 320 W HN 0.067 nan 8.180 nan 0.000 0.557 321 R N 1.128 121.748 120.500 0.200 0.000 2.081 321 R HA -0.091 4.237 4.340 -0.020 0.000 0.235 321 R C 2.379 178.770 176.300 0.152 0.000 1.131 321 R CA 2.090 58.288 56.100 0.164 0.000 0.960 321 R CB -0.718 29.640 30.300 0.097 0.000 0.856 321 R HN 0.107 nan 8.270 nan 0.000 0.436 322 G N 0.863 109.744 108.800 0.135 0.000 2.505 322 G HA2 -0.376 3.572 3.960 -0.020 0.000 0.220 322 G HA3 -0.376 3.572 3.960 -0.020 0.000 0.220 322 G C 1.643 176.621 174.900 0.130 0.000 1.145 322 G CA 1.147 46.317 45.100 0.117 0.000 0.761 322 G HN 0.651 nan 8.290 nan 0.000 0.571 323 C N 0.334 119.733 119.300 0.166 0.000 2.522 323 C HA 0.371 4.818 4.460 -0.020 0.000 0.271 323 C C 2.212 177.301 174.990 0.164 0.000 1.425 323 C CA 0.503 59.617 59.018 0.161 0.000 1.751 323 C CB -1.102 26.743 27.740 0.176 0.000 1.775 323 C HN 0.452 nan 8.230 nan 0.000 0.557 324 V N -2.791 117.221 119.914 0.163 0.000 3.477 324 V HA 0.423 4.531 4.120 -0.020 0.000 0.297 324 V C 0.167 176.322 176.094 0.102 0.000 1.433 324 V CA 0.010 62.390 62.300 0.134 0.000 1.052 324 V CB -0.271 31.675 31.823 0.205 0.000 0.895 324 V HN 0.303 nan 8.190 nan 0.000 0.438 325 L N 2.510 123.789 121.223 0.093 0.000 2.287 325 L HA 0.637 4.965 4.340 -0.020 0.000 0.280 325 L C -0.508 176.393 176.870 0.053 0.000 1.055 325 L CA -0.760 54.113 54.840 0.056 0.000 0.863 325 L CB 0.997 43.095 42.059 0.064 0.000 1.245 325 L HN 0.334 nan 8.230 nan 0.000 0.432 326 L N 5.428 126.668 121.223 0.029 0.000 2.342 326 L HA 0.354 4.682 4.340 -0.020 0.000 0.285 326 L C -0.010 176.881 176.870 0.035 0.000 1.095 326 L CA 0.370 55.234 54.840 0.039 0.000 0.843 326 L CB -0.094 41.975 42.059 0.018 0.000 1.201 326 L HN 0.542 nan 8.230 nan 0.000 0.445 327 K N 4.341 124.768 120.400 0.045 0.000 2.090 327 K HA 0.439 4.747 4.320 -0.020 0.000 0.249 327 K C -0.249 176.375 176.600 0.041 0.000 0.995 327 K CA -0.871 55.441 56.287 0.042 0.000 0.914 327 K CB 0.901 33.427 32.500 0.044 0.000 1.057 327 K HN 0.612 nan 8.250 nan 0.000 0.462 328 R N -0.237 120.286 120.500 0.039 0.000 2.590 328 R HA 0.197 4.525 4.340 -0.020 0.000 0.274 328 R C 0.551 176.871 176.300 0.034 0.000 1.061 328 R CA 0.500 56.622 56.100 0.036 0.000 1.081 328 R CB 0.105 30.426 30.300 0.035 0.000 0.984 328 R HN 0.828 nan 8.270 nan 0.000 0.448 329 G N 0.794 109.614 108.800 0.033 0.000 2.241 329 G HA2 -0.232 3.715 3.960 -0.020 0.000 0.244 329 G HA3 -0.232 3.715 3.960 -0.020 0.000 0.244 329 G C -0.059 174.860 174.900 0.032 0.000 0.998 329 G CA 0.253 45.371 45.100 0.030 0.000 0.621 329 G HN 0.648 nan 8.290 nan 0.000 0.519 330 E N -0.557 119.665 120.200 0.038 0.000 2.504 330 E HA 0.757 5.095 4.350 -0.020 0.000 0.253 330 E C -0.261 176.370 176.600 0.052 0.000 1.151 330 E CA -0.521 55.905 56.400 0.043 0.000 0.972 330 E CB 1.968 31.697 29.700 0.048 0.000 1.247 330 E HN 0.639 nan 8.360 nan 0.000 0.519 331 V N 0.738 120.688 119.914 0.059 0.000 2.932 331 V HA 0.293 4.401 4.120 -0.020 0.000 0.307 331 V C -1.862 174.295 176.094 0.105 0.000 1.147 331 V CA -0.786 61.559 62.300 0.076 0.000 0.951 331 V CB 1.848 33.699 31.823 0.046 0.000 1.031 331 V HN 0.639 nan 8.190 nan 0.000 0.426 332 Y N 5.159 125.464 120.300 0.008 0.000 2.320 332 Y HA 0.764 5.302 4.550 -0.020 0.000 0.334 332 Y C 0.169 176.080 175.900 0.019 0.000 1.055 332 Y CA 0.279 58.383 58.100 0.008 0.000 1.143 332 Y CB 1.638 40.096 38.460 -0.004 0.000 1.193 332 Y HN 0.826 nan 8.280 nan 0.000 0.477 333 T N 1.970 116.147 114.554 -0.629 0.000 2.903 333 T HA 0.708 5.046 4.350 -0.020 0.000 0.299 333 T C -0.939 173.370 174.700 -0.652 0.000 1.093 333 T CA -0.888 60.920 62.100 -0.488 0.000 1.002 333 T CB 1.548 70.280 68.868 -0.226 0.000 1.127 333 T HN 0.699 nan 8.240 nan 0.000 0.488 334 S N 0.644 116.088 115.700 -0.428 0.000 2.548 334 S HA 0.601 5.059 4.470 -0.020 0.000 0.278 334 S C -1.938 172.440 174.600 -0.371 0.000 1.150 334 S CA -0.875 57.106 58.200 -0.365 0.000 0.907 334 S CB 1.454 64.489 63.200 -0.274 0.000 1.108 334 S HN 1.062 nan 8.310 nan 0.000 0.459 335 K N 2.442 122.650 120.400 -0.319 0.000 2.482 335 K HA 0.705 5.013 4.320 -0.020 0.000 0.251 335 K C -1.529 174.898 176.600 -0.288 0.000 0.936 335 K CA -0.386 55.708 56.287 -0.321 0.000 0.791 335 K CB 1.930 34.300 32.500 -0.216 0.000 1.213 335 K HN 0.652 nan 8.250 nan 0.000 0.428 336 T N 2.603 116.953 114.554 -0.340 0.000 2.912 336 T HA 0.289 4.627 4.350 -0.020 0.000 0.299 336 T C -1.562 172.963 174.700 -0.291 0.000 1.052 336 T CA -0.690 61.245 62.100 -0.274 0.000 0.996 336 T CB 1.762 70.461 68.868 -0.281 0.000 1.070 336 T HN 0.604 nan 8.240 nan 0.000 0.465 337 Q N 1.623 121.304 119.800 -0.199 0.000 2.372 337 Q HA 0.522 4.850 4.340 -0.020 0.000 0.273 337 Q C -1.887 174.128 176.000 0.026 0.000 1.078 337 Q CA -0.810 54.912 55.803 -0.135 0.000 0.806 337 Q CB 1.517 30.223 28.738 -0.054 0.000 1.332 337 Q HN 0.610 nan 8.270 nan 0.000 0.435 338 Y N 1.905 122.317 120.300 0.187 0.000 2.328 338 Y HA 0.436 4.974 4.550 -0.020 0.000 0.337 338 Y C -0.332 175.654 175.900 0.144 0.000 0.966 338 Y CA -1.012 57.234 58.100 0.245 0.000 1.136 338 Y CB 1.598 40.407 38.460 0.582 0.000 1.170 338 Y HN 0.479 nan 8.280 nan 0.000 0.470 339 K N 4.028 124.456 120.400 0.046 0.000 2.413 339 K HA 0.630 4.938 4.320 -0.020 0.000 0.257 339 K C -1.753 174.722 176.600 -0.208 0.000 0.946 339 K CA -0.316 55.950 56.287 -0.035 0.000 0.823 339 K CB 0.862 33.324 32.500 -0.063 0.000 1.109 339 K HN 0.448 nan 8.250 nan 0.000 0.427 340 F N 1.325 121.302 119.950 0.044 0.000 2.541 340 F HA 0.482 4.996 4.527 -0.022 0.000 0.331 340 F C 0.362 176.164 175.800 0.004 0.000 1.057 340 F CA -0.463 57.582 58.000 0.074 0.000 0.975 340 F CB 1.718 40.769 39.000 0.084 0.000 1.246 340 F HN 0.435 nan 8.300 nan 0.000 0.484 341 D N 0.509 121.065 120.400 0.260 0.000 2.602 341 D HA 0.632 5.260 4.640 -0.020 0.000 0.236 341 D C -1.185 175.237 176.300 0.204 0.000 1.209 341 D CA -0.132 53.961 54.000 0.155 0.000 0.831 341 D CB 2.980 43.832 40.800 0.087 0.000 1.478 341 D HN 0.244 nan 8.370 nan 0.000 0.438 342 I N 0.000 120.662 120.570 0.154 0.000 2.984 342 I HA 0.000 4.158 4.170 -0.020 0.000 0.288 342 I CA 0.000 61.405 61.300 0.175 0.000 1.566 342 I CB 0.000 38.083 38.000 0.139 0.000 1.214 342 I HN 0.000 nan 8.210 nan 0.000 0.494