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 1jc0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSKGEELFTG VVPILVELDG DVNGHKFSVS GEGEGDATYG KLTLKFISTT DATA SEQUENCE GKLPVPWPTL VTTLXXXVQC FSRYPDHMKR HDFFKSAMPE GYVQERTIFF DATA SEQUENCE KDDGNYKTRA EVKFEGDTLV NRIELKGIDF KEDGNILGHK LEYNYNCHNV DATA SEQUENCE YIMADKQKNG IKVNFKIRHN IEDGSVQLAD HYQQNTPIGD GPVLLPDNHY DATA SEQUENCE LSTCSALSKD PNEKRDHMVL LEFVTAAG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.251 176.300 -0.081 0.000 1.140 1 M CA 0.000 55.256 55.300 -0.073 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.041 0.000 1.302 2 S N -1.066 114.591 115.700 -0.070 0.000 2.587 2 S HA 0.500 4.970 4.470 0.000 0.000 0.269 2 S C -0.269 174.305 174.600 -0.043 0.000 1.154 2 S CA -0.623 57.536 58.200 -0.067 0.000 0.824 2 S CB 2.090 65.231 63.200 -0.097 0.000 1.118 2 S HN 1.039 nan 8.310 nan 0.000 0.462 3 K N 0.828 121.205 120.400 -0.039 0.000 2.097 3 K HA 0.080 4.400 4.320 0.000 0.000 0.205 3 K C 2.078 178.668 176.600 -0.016 0.000 1.050 3 K CA 1.736 58.005 56.287 -0.029 0.000 0.938 3 K CB -1.099 31.380 32.500 -0.035 0.000 0.718 3 K HN 0.780 nan 8.250 nan 0.000 0.442 4 G N 1.597 110.389 108.800 -0.014 0.000 2.469 4 G HA2 -0.348 3.612 3.960 0.000 0.000 0.220 4 G HA3 -0.348 3.612 3.960 0.000 0.000 0.220 4 G C 1.223 176.210 174.900 0.145 0.000 1.136 4 G CA 1.282 46.407 45.100 0.041 0.000 0.759 4 G HN 0.664 nan 8.290 nan 0.000 0.562 5 E N 0.468 120.702 120.200 0.057 0.000 2.209 5 E HA -0.171 4.179 4.350 0.000 0.000 0.196 5 E C 1.573 178.281 176.600 0.180 0.000 0.993 5 E CA 1.131 57.593 56.400 0.104 0.000 0.819 5 E CB -0.296 29.404 29.700 0.001 0.000 0.745 5 E HN 0.331 nan 8.360 nan 0.000 0.477 6 E N 0.540 120.792 120.200 0.087 0.000 2.515 6 E HA -0.031 4.319 4.350 0.000 0.000 0.201 6 E C 1.823 178.431 176.600 0.014 0.000 1.071 6 E CA 0.350 56.777 56.400 0.045 0.000 0.880 6 E CB 0.046 29.745 29.700 -0.002 0.000 0.828 6 E HN 0.474 nan 8.360 nan 0.000 0.540 7 L N -1.010 120.235 121.223 0.036 0.000 2.529 7 L HA 0.092 4.432 4.340 0.000 0.000 0.223 7 L C 0.739 177.322 176.870 -0.478 0.000 1.113 7 L CA 0.239 54.895 54.840 -0.306 0.000 0.861 7 L CB 0.159 41.851 42.059 -0.612 0.000 1.012 7 L HN 0.029 nan 8.230 nan 0.000 0.461 8 F N -2.172 117.810 119.950 0.054 0.000 2.735 8 F HA 0.147 4.674 4.527 0.000 0.000 0.308 8 F C 1.931 177.813 175.800 0.136 0.000 1.112 8 F CA -0.099 58.002 58.000 0.167 0.000 1.235 8 F CB 0.041 39.120 39.000 0.130 0.000 1.027 8 F HN -0.204 nan 8.300 nan 0.000 0.528 9 T N -0.008 114.658 114.554 0.187 0.000 2.684 9 T HA -0.086 4.264 4.350 0.000 0.000 0.267 9 T C 1.746 176.524 174.700 0.131 0.000 1.036 9 T CA 1.822 64.001 62.100 0.132 0.000 1.148 9 T CB -0.316 68.594 68.868 0.069 0.000 0.863 9 T HN 0.480 nan 8.240 nan 0.000 0.436 10 G N -0.115 108.754 108.800 0.116 0.000 3.392 10 G HA2 0.495 4.455 3.960 0.000 0.000 0.188 10 G HA3 0.495 4.455 3.960 0.000 0.000 0.188 10 G C -0.884 174.094 174.900 0.131 0.000 1.485 10 G CA -0.287 44.879 45.100 0.110 0.000 0.943 10 G HN 0.227 nan 8.290 nan 0.000 0.627 11 V N 0.709 120.671 119.914 0.081 0.000 2.409 11 V HA 0.503 4.623 4.120 0.000 0.000 0.291 11 V C -0.451 175.659 176.094 0.028 0.000 1.020 11 V CA -0.505 61.824 62.300 0.048 0.000 0.848 11 V CB 1.340 33.171 31.823 0.013 0.000 0.990 11 V HN 0.355 nan 8.190 nan 0.000 0.430 12 V N 7.545 127.467 119.914 0.015 0.000 2.547 12 V HA 0.496 4.616 4.120 0.000 0.000 0.299 12 V C -2.367 173.662 176.094 -0.108 0.000 1.040 12 V CA -2.196 60.112 62.300 0.012 0.000 0.913 12 V CB 2.049 33.972 31.823 0.167 0.000 0.992 12 V HN 0.674 nan 8.190 nan 0.000 0.449 13 P HA 0.473 nan 4.420 nan 0.000 0.286 13 P C -0.807 176.408 177.300 -0.141 0.000 1.269 13 P CA 0.011 63.047 63.100 -0.107 0.000 0.787 13 P CB 0.844 32.506 31.700 -0.064 0.000 0.920 14 I N 3.644 124.113 120.570 -0.169 0.000 2.603 14 I HA 0.488 4.658 4.170 0.000 0.000 0.300 14 I C -0.026 176.026 176.117 -0.109 0.000 1.017 14 I CA -0.979 60.233 61.300 -0.146 0.000 1.098 14 I CB 1.714 39.608 38.000 -0.176 0.000 1.279 14 I HN 0.044 nan 8.210 nan 0.000 0.437 15 L N 5.632 126.814 121.223 -0.068 0.000 2.470 15 L HA 0.574 4.914 4.340 0.000 0.000 0.268 15 L C -1.203 175.677 176.870 0.018 0.000 0.964 15 L CA -0.818 54.001 54.840 -0.035 0.000 0.839 15 L CB 2.315 44.353 42.059 -0.036 0.000 1.276 15 L HN 0.240 nan 8.230 nan 0.000 0.403 16 V N 0.917 120.875 119.914 0.072 0.000 2.540 16 V HA 0.568 4.688 4.120 0.000 0.000 0.302 16 V C -0.695 175.481 176.094 0.136 0.000 1.035 16 V CA -0.653 61.733 62.300 0.144 0.000 0.873 16 V CB 2.054 34.057 31.823 0.301 0.000 0.992 16 V HN 0.565 nan 8.190 nan 0.000 0.428 17 E N 3.535 123.791 120.200 0.093 0.000 2.220 17 E HA 0.652 5.002 4.350 0.000 0.000 0.256 17 E C -1.328 175.295 176.600 0.037 0.000 0.881 17 E CA -0.319 56.119 56.400 0.064 0.000 0.766 17 E CB 1.949 31.668 29.700 0.031 0.000 1.187 17 E HN 0.671 nan 8.360 nan 0.000 0.419 18 L N 2.763 124.000 121.223 0.023 0.000 2.362 18 L HA 0.587 4.927 4.340 0.000 0.000 0.271 18 L C -1.386 175.397 176.870 -0.146 0.000 1.002 18 L CA -0.521 54.289 54.840 -0.050 0.000 0.818 18 L CB 1.631 43.666 42.059 -0.040 0.000 1.298 18 L HN 0.211 nan 8.230 nan 0.000 0.420 19 D N 4.101 124.373 120.400 -0.212 0.000 2.462 19 D HA 0.566 5.206 4.640 0.000 0.000 0.245 19 D C 0.104 176.110 176.300 -0.490 0.000 1.122 19 D CA -0.255 53.554 54.000 -0.319 0.000 0.864 19 D CB 1.668 42.350 40.800 -0.197 0.000 1.098 19 D HN 0.698 nan 8.370 nan 0.000 0.541 20 G N 0.358 108.550 108.800 -1.013 0.000 2.535 20 G HA2 0.529 4.489 3.960 0.000 0.000 0.303 20 G HA3 0.529 4.489 3.960 0.000 0.000 0.303 20 G C -0.793 173.711 174.900 -0.661 0.000 1.237 20 G CA -0.486 43.812 45.100 -1.337 0.000 0.986 20 G HN 0.457 nan 8.290 nan 0.000 0.494 21 D N -1.505 118.849 120.400 -0.076 0.000 2.508 21 D HA 0.075 4.715 4.640 0.000 0.000 0.162 21 D C -1.330 175.069 176.300 0.166 0.000 1.175 21 D CA -0.395 53.685 54.000 0.133 0.000 1.295 21 D CB 0.359 41.168 40.800 0.016 0.000 1.603 21 D HN 0.271 nan 8.370 nan 0.000 0.645 22 V N 4.983 125.022 119.914 0.209 0.000 2.304 22 V HA 0.481 4.601 4.120 0.000 0.000 0.278 22 V C 0.792 176.831 176.094 -0.092 0.000 1.018 22 V CA -0.666 61.648 62.300 0.023 0.000 0.814 22 V CB 0.924 32.640 31.823 -0.179 0.000 1.021 22 V HN 0.767 nan 8.190 nan 0.000 0.440 23 N N 4.389 123.086 118.700 -0.004 0.000 2.727 23 N HA -0.239 4.501 4.740 0.000 0.000 0.251 23 N C 1.165 176.604 175.510 -0.119 0.000 1.040 23 N CA 0.414 53.422 53.050 -0.072 0.000 0.712 23 N CB -0.762 37.635 38.487 -0.150 0.000 0.912 23 N HN 1.268 nan 8.380 nan 0.000 0.545 24 G N -0.319 108.515 108.800 0.056 0.000 2.363 24 G HA2 -0.334 3.626 3.960 0.000 0.000 0.238 24 G HA3 -0.334 3.626 3.960 0.000 0.000 0.238 24 G C -0.079 175.052 174.900 0.385 0.000 1.062 24 G CA 0.430 45.643 45.100 0.188 0.000 0.629 24 G HN 0.629 nan 8.290 nan 0.000 0.514 25 H N 3.129 122.231 119.070 0.055 0.000 3.289 25 H HA 0.395 4.951 4.556 0.000 0.000 0.248 25 H C 0.769 176.233 175.328 0.227 0.000 1.175 25 H CA 0.205 56.300 56.048 0.079 0.000 1.496 25 H CB 0.204 29.958 29.762 -0.013 0.000 1.571 25 H HN 0.391 nan 8.280 nan 0.000 0.495 26 K N 4.204 124.763 120.400 0.264 0.000 2.249 26 K HA 0.377 4.697 4.320 0.000 0.000 0.280 26 K C -0.118 176.653 176.600 0.286 0.000 1.033 26 K CA -0.503 55.893 56.287 0.182 0.000 0.946 26 K CB 0.961 33.484 32.500 0.039 0.000 1.005 26 K HN 0.435 nan 8.250 nan 0.000 0.469 27 F N -2.497 117.423 119.950 -0.050 0.000 2.665 27 F HA 0.515 5.042 4.527 0.000 0.000 0.308 27 F C -0.892 174.875 175.800 -0.056 0.000 1.112 27 F CA -1.072 56.891 58.000 -0.063 0.000 0.972 27 F CB 1.425 40.364 39.000 -0.102 0.000 1.295 27 F HN 0.262 nan 8.300 nan 0.000 0.440 28 S N 1.246 116.907 115.700 -0.065 0.000 2.536 28 S HA 0.844 5.314 4.470 0.000 0.000 0.298 28 S C -1.521 173.110 174.600 0.051 0.000 1.083 28 S CA -0.747 57.394 58.200 -0.098 0.000 0.995 28 S CB 2.172 65.338 63.200 -0.057 0.000 1.058 28 S HN 0.765 nan 8.310 nan 0.000 0.488 29 V N 2.444 122.397 119.914 0.064 0.000 2.789 29 V HA 0.713 4.833 4.120 0.000 0.000 0.311 29 V C -0.811 175.411 176.094 0.213 0.000 1.073 29 V CA -0.276 62.149 62.300 0.208 0.000 0.921 29 V CB 2.458 34.443 31.823 0.269 0.000 1.009 29 V HN 0.876 nan 8.190 nan 0.000 0.426 30 S N 2.962 118.824 115.700 0.271 0.000 2.513 30 S HA 0.886 5.356 4.470 0.000 0.000 0.299 30 S C -0.125 174.637 174.600 0.270 0.000 1.087 30 S CA -0.274 58.054 58.200 0.214 0.000 1.012 30 S CB 1.789 65.064 63.200 0.126 0.000 1.044 30 S HN 1.198 nan 8.310 nan 0.000 0.485 31 G N 1.266 110.183 108.800 0.195 0.000 2.687 31 G HA2 0.642 4.602 3.960 0.000 0.000 0.301 31 G HA3 0.642 4.602 3.960 0.000 0.000 0.301 31 G C -1.617 173.194 174.900 -0.147 0.000 1.416 31 G CA -0.462 44.638 45.100 0.001 0.000 1.005 31 G HN 0.526 nan 8.290 nan 0.000 0.509 32 E N 0.182 120.201 120.200 -0.301 0.000 2.293 32 E HA 0.751 5.101 4.350 0.000 0.000 0.270 32 E C 0.274 176.705 176.600 -0.281 0.000 0.879 32 E CA 0.074 56.339 56.400 -0.226 0.000 0.756 32 E CB 2.482 32.087 29.700 -0.158 0.000 1.208 32 E HN 1.004 nan 8.360 nan 0.000 0.428 33 G N 2.127 110.795 108.800 -0.220 0.000 2.399 33 G HA2 0.332 4.292 3.960 0.000 0.000 0.256 33 G HA3 0.332 4.292 3.960 0.000 0.000 0.256 33 G C -1.523 173.255 174.900 -0.204 0.000 1.236 33 G CA -0.242 44.727 45.100 -0.218 0.000 0.914 33 G HN 0.595 nan 8.290 nan 0.000 0.482 34 E N -1.362 118.697 120.200 -0.234 0.000 2.430 34 E HA 0.643 4.993 4.350 0.000 0.000 0.279 34 E C -0.598 175.777 176.600 -0.376 0.000 1.003 34 E CA -0.769 55.469 56.400 -0.270 0.000 0.801 34 E CB 1.774 31.365 29.700 -0.183 0.000 1.313 34 E HN 1.396 nan 8.360 nan 0.000 0.459 35 G N 0.542 109.016 108.800 -0.542 0.000 2.612 35 G HA2 0.435 4.395 3.960 0.000 0.000 0.298 35 G HA3 0.435 4.395 3.960 0.000 0.000 0.298 35 G C -1.631 173.089 174.900 -0.299 0.000 1.336 35 G CA -0.520 44.177 45.100 -0.673 0.000 0.953 35 G HN 0.518 nan 8.290 nan 0.000 0.482 36 D N 1.358 121.740 120.400 -0.030 0.000 2.404 36 D HA 0.359 4.999 4.640 0.000 0.000 0.267 36 D C 1.155 177.643 176.300 0.313 0.000 1.194 36 D CA -0.204 53.907 54.000 0.185 0.000 0.910 36 D CB 1.234 42.134 40.800 0.167 0.000 1.090 36 D HN 0.364 nan 8.370 nan 0.000 0.511 37 A N 2.419 125.533 122.820 0.490 0.000 2.070 37 A HA -0.126 4.194 4.320 0.000 0.000 0.220 37 A C 1.866 179.596 177.584 0.243 0.000 1.159 37 A CA 1.586 53.874 52.037 0.419 0.000 0.656 37 A CB -0.495 18.781 19.000 0.460 0.000 0.800 37 A HN 0.577 nan 8.150 nan 0.000 0.453 38 T N -2.503 112.192 114.554 0.235 0.000 2.929 38 T HA -0.140 4.210 4.350 0.000 0.000 0.271 38 T C 1.229 175.851 174.700 -0.130 0.000 1.085 38 T CA 1.648 63.801 62.100 0.089 0.000 1.125 38 T CB -0.344 68.604 68.868 0.134 0.000 0.874 38 T HN 0.642 nan 8.240 nan 0.000 0.494 39 Y N -0.058 120.315 120.300 0.122 0.000 2.448 39 Y HA 0.449 4.999 4.550 0.000 0.000 0.257 39 Y C 1.693 177.670 175.900 0.129 0.000 1.089 39 Y CA -0.252 57.917 58.100 0.114 0.000 1.245 39 Y CB 0.814 39.346 38.460 0.120 0.000 1.282 39 Y HN 0.269 nan 8.280 nan 0.000 0.529 40 G N 1.616 110.566 108.800 0.249 0.000 2.212 40 G HA2 -0.290 3.670 3.960 0.000 0.000 0.255 40 G HA3 -0.290 3.670 3.960 0.000 0.000 0.255 40 G C -0.087 174.912 174.900 0.165 0.000 1.062 40 G CA 0.060 45.276 45.100 0.194 0.000 0.815 40 G HN 0.243 nan 8.290 nan 0.000 0.497 41 K N -0.428 120.051 120.400 0.131 0.000 2.182 41 K HA 0.783 5.103 4.320 0.000 0.000 0.262 41 K C -0.043 176.445 176.600 -0.186 0.000 0.957 41 K CA -0.786 55.438 56.287 -0.104 0.000 0.842 41 K CB 0.917 33.398 32.500 -0.032 0.000 1.099 41 K HN 0.163 nan 8.250 nan 0.000 0.438 42 L N 2.170 123.188 121.223 -0.342 0.000 2.365 42 L HA 0.440 4.780 4.340 0.000 0.000 0.273 42 L C -0.709 175.967 176.870 -0.324 0.000 1.000 42 L CA -0.564 54.107 54.840 -0.281 0.000 0.819 42 L CB 2.446 44.402 42.059 -0.172 0.000 1.284 42 L HN 0.612 nan 8.230 nan 0.000 0.418 43 T N 4.382 118.778 114.554 -0.264 0.000 2.847 43 T HA 0.702 5.052 4.350 0.000 0.000 0.291 43 T C -0.691 173.875 174.700 -0.223 0.000 0.998 43 T CA -0.271 61.696 62.100 -0.222 0.000 0.967 43 T CB 0.916 69.671 68.868 -0.188 0.000 0.954 43 T HN 0.262 nan 8.240 nan 0.000 0.441 44 L N 2.415 123.504 121.223 -0.223 0.000 2.415 44 L HA 0.678 5.018 4.340 0.000 0.000 0.256 44 L C -0.769 175.824 176.870 -0.462 0.000 1.010 44 L CA -0.990 53.632 54.840 -0.362 0.000 0.826 44 L CB 2.419 44.233 42.059 -0.408 0.000 1.405 44 L HN 0.254 nan 8.230 nan 0.000 0.410 45 K N 2.089 122.103 120.400 -0.644 0.000 2.507 45 K HA 0.550 4.870 4.320 0.000 0.000 0.252 45 K C -2.013 174.178 176.600 -0.682 0.000 0.943 45 K CA -0.307 55.664 56.287 -0.526 0.000 0.808 45 K CB 1.275 33.616 32.500 -0.265 0.000 1.142 45 K HN 0.332 nan 8.250 nan 0.000 0.426 46 F N 4.188 124.106 119.950 -0.053 0.000 2.561 46 F HA 0.569 5.096 4.527 0.000 0.000 0.321 46 F C 0.172 175.981 175.800 0.014 0.000 1.065 46 F CA -1.275 56.730 58.000 0.009 0.000 0.934 46 F CB 0.955 40.022 39.000 0.111 0.000 1.215 46 F HN 0.306 nan 8.300 nan 0.000 0.471 47 I N -1.624 119.166 120.570 0.366 0.000 2.934 47 I HA 0.662 4.832 4.170 0.000 0.000 0.306 47 I C -0.293 176.127 176.117 0.505 0.000 1.110 47 I CA -1.163 60.358 61.300 0.368 0.000 1.019 47 I CB 1.820 39.942 38.000 0.204 0.000 1.227 47 I HN 0.452 nan 8.210 nan 0.000 0.434 48 S N 1.220 117.221 115.700 0.502 0.000 2.416 48 S HA 0.337 4.807 4.470 0.000 0.000 0.287 48 S C 0.767 175.496 174.600 0.214 0.000 1.139 48 S CA 0.129 58.539 58.200 0.350 0.000 1.058 48 S CB -0.225 63.145 63.200 0.283 0.000 0.967 48 S HN 0.969 nan 8.310 nan 0.000 0.495 49 T N 1.394 116.048 114.554 0.167 0.000 3.330 49 T HA 0.211 4.561 4.350 0.000 0.000 0.249 49 T C 0.724 175.474 174.700 0.083 0.000 0.980 49 T CA 0.195 62.361 62.100 0.109 0.000 0.920 49 T CB -0.722 68.198 68.868 0.086 0.000 1.065 49 T HN 0.734 nan 8.240 nan 0.000 0.588 50 T N -3.299 111.312 114.554 0.095 0.000 3.839 50 T HA 0.549 4.899 4.350 0.000 0.000 0.319 50 T C 0.903 175.638 174.700 0.059 0.000 0.904 50 T CA -0.049 62.093 62.100 0.070 0.000 0.986 50 T CB -0.291 68.624 68.868 0.078 0.000 1.188 50 T HN 1.239 nan 8.240 nan 0.000 0.550 51 G N 1.690 110.532 108.800 0.069 0.000 2.860 51 G HA2 0.038 3.998 3.960 0.000 0.000 0.553 51 G HA3 0.038 3.998 3.960 0.000 0.000 0.553 51 G C -0.262 174.654 174.900 0.028 0.000 1.439 51 G CA -0.503 44.626 45.100 0.048 0.000 0.879 51 G HN 0.914 nan 8.290 nan 0.000 0.545 52 K N -1.207 119.195 120.400 0.004 0.000 2.486 52 K HA -0.080 4.240 4.320 0.000 0.000 0.257 52 K C 0.948 177.489 176.600 -0.098 0.000 1.024 52 K CA 0.897 57.157 56.287 -0.045 0.000 1.122 52 K CB -0.143 32.309 32.500 -0.080 0.000 0.758 52 K HN 1.307 nan 8.250 nan 0.000 0.461 53 L N 7.196 128.312 121.223 -0.178 0.000 2.380 53 L HA 0.291 4.631 4.340 0.000 0.000 0.273 53 L C -1.072 175.643 176.870 -0.258 0.000 1.138 53 L CA -1.399 53.235 54.840 -0.344 0.000 0.832 53 L CB 1.341 43.017 42.059 -0.638 0.000 1.124 53 L HN 0.581 nan 8.230 nan 0.000 0.454 54 P HA -0.015 nan 4.420 nan 0.000 0.222 54 P C -0.186 176.914 177.300 -0.333 0.000 1.153 54 P CA 0.718 63.654 63.100 -0.274 0.000 0.798 54 P CB 0.105 31.589 31.700 -0.360 0.000 0.796 55 V N -5.454 114.148 119.914 -0.520 0.000 3.113 55 V HA 0.699 4.819 4.120 0.000 0.000 0.316 55 V C -2.972 172.909 176.094 -0.355 0.000 1.125 55 V CA -3.182 58.794 62.300 -0.541 0.000 1.026 55 V CB 1.355 32.860 31.823 -0.530 0.000 1.080 55 V HN -0.304 nan 8.190 nan 0.000 0.444 56 P HA 0.240 nan 4.420 nan 0.000 0.276 56 P C -0.107 177.191 177.300 -0.003 0.000 1.235 56 P CA 0.035 63.105 63.100 -0.050 0.000 0.772 56 P CB 0.551 32.234 31.700 -0.028 0.000 0.871 57 W N 4.471 125.833 121.300 0.104 0.000 2.302 57 W HA -0.186 4.474 4.660 0.000 0.000 0.320 57 W C -0.555 176.052 176.519 0.148 0.000 1.241 57 W CA 1.883 59.305 57.345 0.129 0.000 1.264 57 W CB -2.739 26.851 29.460 0.216 0.000 1.154 57 W HN 0.494 nan 8.180 nan 0.000 0.483 58 P HA -0.284 nan 4.420 nan 0.000 0.218 58 P C 1.610 179.107 177.300 0.328 0.000 1.154 58 P CA 3.366 66.696 63.100 0.382 0.000 0.872 58 P CB -0.824 31.025 31.700 0.249 0.000 0.790 59 T N -2.903 111.746 114.554 0.158 0.000 2.849 59 T HA -0.138 4.212 4.350 0.000 0.000 0.270 59 T C 1.556 176.565 174.700 0.515 0.000 1.066 59 T CA 1.205 63.496 62.100 0.319 0.000 1.130 59 T CB -1.237 67.751 68.868 0.200 0.000 0.864 59 T HN 0.111 nan 8.240 nan 0.000 0.481 60 L N 0.161 121.595 121.223 0.351 0.000 2.585 60 L HA 0.260 4.600 4.340 0.000 0.000 0.226 60 L C 2.569 179.574 176.870 0.225 0.000 1.113 60 L CA -0.222 54.782 54.840 0.273 0.000 0.876 60 L CB -0.345 41.799 42.059 0.143 0.000 1.072 60 L HN 0.060 nan 8.230 nan 0.000 0.468 61 V N 0.912 120.991 119.914 0.275 0.000 2.220 61 V HA -0.379 3.741 4.120 0.000 0.000 0.250 61 V C 2.824 178.992 176.094 0.124 0.000 1.056 61 V CA 2.909 65.284 62.300 0.125 0.000 1.016 61 V CB -0.919 30.896 31.823 -0.013 0.000 0.639 61 V HN 0.730 nan 8.190 nan 0.000 0.446 62 T N -3.512 111.215 114.554 0.289 0.000 2.977 62 T HA -0.172 4.178 4.350 0.000 0.000 0.271 62 T C 1.554 176.420 174.700 0.277 0.000 1.105 62 T CA 1.869 64.143 62.100 0.291 0.000 1.116 62 T CB -0.463 68.696 68.868 0.486 0.000 0.878 62 T HN 0.507 nan 8.240 nan 0.000 0.509 63 T N 1.629 116.334 114.554 0.252 0.000 2.937 63 T HA 0.326 4.677 4.350 0.000 0.000 0.260 63 T C 0.870 175.644 174.700 0.122 0.000 1.051 63 T CA 0.254 62.468 62.100 0.190 0.000 1.141 63 T CB -0.226 68.735 68.868 0.155 0.000 0.879 63 T HN 0.336 nan 8.240 nan 0.000 0.459 69 Q N 0.354 120.067 119.800 -0.145 0.000 2.443 69 Q HA -0.160 4.180 4.340 0.000 0.000 0.213 69 Q C 2.163 177.753 176.000 -0.684 0.000 0.982 69 Q CA 2.048 57.477 55.803 -0.623 0.000 0.894 69 Q CB -0.268 27.724 28.738 -1.242 0.000 0.947 69 Q HN 1.113 nan 8.270 nan 0.000 0.480 70 C N -1.202 117.903 119.300 -0.325 0.000 2.419 70 C HA -0.052 4.409 4.460 0.000 0.000 0.283 70 C C 1.830 176.379 174.990 -0.735 0.000 1.373 70 C CA -0.228 58.527 59.018 -0.437 0.000 1.781 70 C CB -1.384 26.069 27.740 -0.479 0.000 1.886 70 C HN 0.270 nan 8.230 nan 0.000 0.520 71 F N 2.652 122.576 119.950 -0.043 0.000 2.780 71 F HA 0.124 4.651 4.527 0.000 0.000 0.299 71 F C 1.715 177.514 175.800 -0.002 0.000 1.146 71 F CA 0.088 58.104 58.000 0.026 0.000 1.428 71 F CB -0.754 38.286 39.000 0.066 0.000 1.115 71 F HN 0.090 nan 8.300 nan 0.000 0.583 72 S N 0.156 115.851 115.700 -0.009 0.000 2.576 72 S HA 0.136 4.606 4.470 0.000 0.000 0.272 72 S C 0.472 175.103 174.600 0.051 0.000 1.352 72 S CA -0.716 57.482 58.200 -0.004 0.000 1.021 72 S CB 0.910 64.060 63.200 -0.083 0.000 0.887 72 S HN 0.229 nan 8.310 nan 0.000 0.542 73 R N 1.791 122.293 120.500 0.004 0.000 2.233 73 R HA 0.279 4.619 4.340 0.000 0.000 0.334 73 R C -1.743 174.515 176.300 -0.070 0.000 1.037 73 R CA -0.567 55.541 56.100 0.013 0.000 0.920 73 R CB -1.149 29.158 30.300 0.012 0.000 1.137 73 R HN 0.657 nan 8.270 nan 0.000 0.492 74 Y N 5.681 125.940 120.300 -0.068 0.000 2.436 74 Y HA 0.361 4.911 4.550 0.000 0.000 0.343 74 Y C -1.457 174.366 175.900 -0.129 0.000 1.008 74 Y CA -1.915 56.115 58.100 -0.117 0.000 1.241 74 Y CB 1.145 39.536 38.460 -0.115 0.000 1.153 74 Y HN 0.579 nan 8.280 nan 0.000 0.521 75 P HA 0.161 nan 4.420 nan 0.000 0.277 75 P C 0.867 178.131 177.300 -0.060 0.000 1.240 75 P CA 0.536 63.599 63.100 -0.061 0.000 0.798 75 P CB 0.602 32.283 31.700 -0.031 0.000 0.979 76 D N 1.260 121.685 120.400 0.042 0.000 3.523 76 D HA -0.338 4.302 4.640 0.000 0.000 0.258 76 D C 1.505 177.855 176.300 0.084 0.000 1.189 76 D CA 2.816 56.862 54.000 0.078 0.000 0.935 76 D CB -1.949 nan 40.800 nan 0.000 1.003 76 D HN 0.810 nan 8.370 nan 0.000 0.545 77 H N -0.970 118.108 119.070 0.014 0.000 2.428 77 H HA 0.112 4.668 4.556 0.000 0.000 0.296 77 H C 2.211 177.570 175.328 0.052 0.000 1.062 77 H CA 1.375 57.438 56.048 0.024 0.000 1.350 77 H CB -0.528 29.237 29.762 0.004 0.000 1.403 77 H HN 0.519 nan 8.280 nan 0.000 0.533 78 M N 1.017 120.177 119.600 -0.733 0.000 2.630 78 M HA -0.031 4.449 4.480 0.000 0.000 0.254 78 M C 2.582 178.916 176.300 0.057 0.000 1.092 78 M CA 1.121 56.199 55.300 -0.370 0.000 1.087 78 M CB -0.497 31.853 32.600 -0.416 0.000 1.453 78 M HN 0.476 nan 8.290 nan 0.000 0.509 79 K N 1.165 121.570 120.400 0.008 0.000 2.189 79 K HA -0.209 4.111 4.320 0.000 0.000 0.207 79 K C 2.155 178.714 176.600 -0.069 0.000 1.046 79 K CA 2.323 58.603 56.287 -0.011 0.000 0.928 79 K CB -1.762 nan 32.500 nan 0.000 0.720 79 K HN 0.652 nan 8.250 nan 0.000 0.458 80 R N 0.917 121.407 120.500 -0.016 0.000 2.310 80 R HA 0.078 4.418 4.340 0.000 0.000 0.202 80 R C 1.461 177.528 176.300 -0.387 0.000 0.933 80 R CA 0.818 56.808 56.100 -0.183 0.000 1.054 80 R CB -0.898 29.284 30.300 -0.195 0.000 0.985 80 R HN 0.902 nan 8.270 nan 0.000 0.489 81 H N -0.684 118.240 119.070 -0.244 0.000 2.487 81 H HA 0.138 4.694 4.556 0.000 0.000 0.290 81 H C -0.680 174.311 175.328 -0.562 0.000 1.081 81 H CA -0.549 55.346 56.048 -0.254 0.000 1.116 81 H CB 0.699 30.338 29.762 -0.205 0.000 1.560 81 H HN 0.276 nan 8.280 nan 0.000 0.548 82 D N 0.983 120.936 120.400 -0.746 0.000 2.479 82 D HA -0.034 4.606 4.640 0.000 0.000 0.218 82 D C 0.819 176.858 176.300 -0.435 0.000 1.131 82 D CA -0.469 52.983 54.000 -0.913 0.000 0.916 82 D CB -0.065 40.126 40.800 -1.015 0.000 1.022 82 D HN 0.104 nan 8.370 nan 0.000 0.515 83 F N 4.143 123.784 119.950 -0.515 0.000 2.075 83 F HA -0.174 4.353 4.527 0.000 0.000 0.297 83 F C 1.279 176.832 175.800 -0.412 0.000 1.113 83 F CA 1.351 59.053 58.000 -0.497 0.000 1.218 83 F CB -0.347 38.251 39.000 -0.671 0.000 0.984 83 F HN 0.228 nan 8.300 nan 0.000 0.472 84 F N 1.256 121.035 119.950 -0.285 0.000 2.041 84 F HA -0.332 4.195 4.527 0.000 0.000 0.296 84 F C 2.484 178.135 175.800 -0.247 0.000 1.147 84 F CA 2.330 60.184 58.000 -0.243 0.000 1.214 84 F CB -1.538 37.421 39.000 -0.068 0.000 0.947 84 F HN -0.129 nan 8.300 nan 0.000 0.511 85 K N 0.268 120.544 120.400 -0.206 0.000 2.148 85 K HA -0.113 4.207 4.320 0.000 0.000 0.204 85 K C 2.329 178.838 176.600 -0.152 0.000 1.050 85 K CA 1.422 57.515 56.287 -0.323 0.000 0.942 85 K CB -0.474 31.715 32.500 -0.518 0.000 0.724 85 K HN 0.410 nan 8.250 nan 0.000 0.446 86 S N 1.318 116.873 115.700 -0.243 0.000 2.382 86 S HA -0.130 4.340 4.470 0.000 0.000 0.228 86 S C 2.152 176.627 174.600 -0.208 0.000 1.027 86 S CA 1.083 59.151 58.200 -0.219 0.000 0.991 86 S CB -0.224 62.827 63.200 -0.249 0.000 0.823 86 S HN 0.277 nan 8.310 nan 0.000 0.469 87 A N 1.217 123.847 122.820 -0.317 0.000 2.239 87 A HA 0.360 4.680 4.320 0.000 0.000 0.209 87 A C 0.892 178.464 177.584 -0.020 0.000 1.171 87 A CA 0.209 52.125 52.037 -0.202 0.000 0.768 87 A CB -0.459 18.363 19.000 -0.296 0.000 0.790 87 A HN 0.520 nan 8.150 nan 0.000 0.478 88 M N -0.039 119.580 119.600 0.031 0.000 2.249 88 M HA 0.256 4.737 4.480 0.000 0.000 0.351 88 M C -1.912 174.401 176.300 0.022 0.000 1.180 88 M CA -2.456 52.916 55.300 0.121 0.000 1.127 88 M CB 0.394 33.196 32.600 0.336 0.000 1.546 88 M HN -0.052 nan 8.290 nan 0.000 0.461 89 P HA 0.104 nan 4.420 nan 0.000 0.264 89 P C 0.788 178.152 177.300 0.106 0.000 1.259 89 P CA 0.387 63.532 63.100 0.076 0.000 0.841 89 P CB 0.369 32.062 31.700 -0.011 0.000 1.232 90 E N 0.647 120.880 120.200 0.054 0.000 2.169 90 E HA -0.126 4.224 4.350 0.000 0.000 0.202 90 E C 1.225 177.859 176.600 0.056 0.000 1.016 90 E CA 1.783 58.214 56.400 0.052 0.000 0.817 90 E CB -0.479 29.244 29.700 0.039 0.000 0.736 90 E HN 0.311 nan 8.360 nan 0.000 0.462 91 G N -0.128 108.705 108.800 0.054 0.000 2.582 91 G HA2 -0.166 3.794 3.960 0.000 0.000 0.222 91 G HA3 -0.166 3.794 3.960 0.000 0.000 0.222 91 G C -0.955 173.974 174.900 0.049 0.000 1.311 91 G CA -0.271 44.816 45.100 -0.022 0.000 0.915 91 G HN 0.249 nan 8.290 nan 0.000 0.528 92 Y N -3.448 116.927 120.300 0.124 0.000 2.625 92 Y HA 0.773 5.323 4.550 0.000 0.000 0.338 92 Y C -0.364 175.644 175.900 0.180 0.000 1.123 92 Y CA -1.577 56.634 58.100 0.185 0.000 1.046 92 Y CB 1.060 39.708 38.460 0.313 0.000 1.299 92 Y HN 0.801 nan 8.280 nan 0.000 0.464 93 V N 2.524 122.708 119.914 0.449 0.000 2.394 93 V HA 0.374 4.494 4.120 0.000 0.000 0.282 93 V C -0.594 175.741 176.094 0.401 0.000 1.031 93 V CA -0.506 61.986 62.300 0.319 0.000 0.881 93 V CB 1.313 33.255 31.823 0.198 0.000 0.982 93 V HN 0.824 nan 8.190 nan 0.000 0.451 94 Q N 4.248 124.266 119.800 0.364 0.000 2.333 94 Q HA 0.510 4.850 4.340 0.000 0.000 0.265 94 Q C -0.933 175.190 176.000 0.204 0.000 0.989 94 Q CA -0.530 55.467 55.803 0.322 0.000 0.842 94 Q CB 1.341 30.328 28.738 0.416 0.000 1.262 94 Q HN 0.869 nan 8.270 nan 0.000 0.451 95 E N 3.933 124.231 120.200 0.163 0.000 2.266 95 E HA 0.633 4.983 4.350 0.000 0.000 0.268 95 E C -0.985 175.682 176.600 0.113 0.000 0.879 95 E CA -1.037 55.435 56.400 0.119 0.000 0.762 95 E CB 2.348 32.102 29.700 0.091 0.000 1.199 95 E HN 0.348 nan 8.360 nan 0.000 0.422 96 R N 0.934 121.485 120.500 0.086 0.000 2.771 96 R HA 0.552 4.892 4.340 0.000 0.000 0.274 96 R C -1.098 175.193 176.300 -0.016 0.000 0.987 96 R CA -0.945 55.190 56.100 0.058 0.000 0.908 96 R CB 2.642 32.980 30.300 0.065 0.000 1.213 96 R HN 0.542 nan 8.270 nan 0.000 0.468 97 T N 2.595 117.105 114.554 -0.072 0.000 2.809 97 T HA 0.498 4.848 4.350 0.000 0.000 0.284 97 T C -0.012 174.437 174.700 -0.419 0.000 0.992 97 T CA -0.501 61.434 62.100 -0.275 0.000 0.957 97 T CB 0.909 69.550 68.868 -0.378 0.000 0.942 97 T HN 0.336 nan 8.240 nan 0.000 0.439 98 I N 3.689 123.948 120.570 -0.519 0.000 2.371 98 I HA 0.379 4.549 4.170 0.000 0.000 0.282 98 I C -0.760 174.924 176.117 -0.722 0.000 1.031 98 I CA -0.688 60.187 61.300 -0.708 0.000 1.180 98 I CB 0.558 38.056 38.000 -0.837 0.000 1.336 98 I HN 0.533 nan 8.210 nan 0.000 0.467 99 F N 5.824 125.573 119.950 -0.334 0.000 2.404 99 F HA 0.398 4.925 4.527 0.000 0.000 0.358 99 F C 0.077 175.697 175.800 -0.300 0.000 1.120 99 F CA -0.350 57.517 58.000 -0.222 0.000 1.144 99 F CB 0.481 39.433 39.000 -0.079 0.000 1.133 99 F HN 0.234 nan 8.300 nan 0.000 0.495 100 F N 1.411 121.351 119.950 -0.018 0.000 2.394 100 F HA 0.230 4.757 4.527 0.000 0.000 0.340 100 F C 0.463 176.263 175.800 0.000 0.000 1.105 100 F CA -1.039 56.957 58.000 -0.008 0.000 1.124 100 F CB 1.064 40.062 39.000 -0.005 0.000 1.145 100 F HN 0.224 nan 8.300 nan 0.000 0.505 101 K N 3.220 123.741 120.400 0.201 0.000 2.397 101 K HA -0.114 4.206 4.320 0.000 0.000 0.263 101 K C -0.040 176.609 176.600 0.081 0.000 1.143 101 K CA 0.323 56.677 56.287 0.112 0.000 1.207 101 K CB -1.618 30.916 32.500 0.058 0.000 0.804 101 K HN 0.842 nan 8.250 nan 0.000 0.494 102 D N 0.935 121.358 120.400 0.038 0.000 2.730 102 D HA -0.235 4.405 4.640 0.000 0.000 0.227 102 D C -0.022 176.279 176.300 0.001 0.000 1.196 102 D CA 1.765 55.771 54.000 0.010 0.000 0.620 102 D CB -1.128 39.672 40.800 0.000 0.000 1.012 102 D HN 0.758 nan 8.370 nan 0.000 0.411 103 D N -2.143 118.249 120.400 -0.013 0.000 3.009 103 D HA 0.625 5.265 4.640 0.000 0.000 0.318 103 D C 0.824 176.949 176.300 -0.292 0.000 1.273 103 D CA -0.161 53.783 54.000 -0.094 0.000 1.001 103 D CB 1.116 41.911 40.800 -0.008 0.000 1.411 103 D HN 0.190 nan 8.370 nan 0.000 0.577 104 G N -0.730 107.546 108.800 -0.873 0.000 2.510 104 G HA2 0.486 4.446 3.960 0.000 0.000 0.280 104 G HA3 0.486 4.446 3.960 0.000 0.000 0.280 104 G C -0.466 173.861 174.900 -0.955 0.000 1.386 104 G CA -0.225 44.064 45.100 -1.351 0.000 1.047 104 G HN 0.616 nan 8.290 nan 0.000 0.527 105 N N -3.041 115.279 118.700 -0.634 0.000 2.509 105 N HA 0.533 5.273 4.740 0.000 0.000 0.280 105 N C -1.845 173.943 175.510 0.463 0.000 1.306 105 N CA -0.837 52.178 53.050 -0.057 0.000 0.782 105 N CB 1.514 39.859 38.487 -0.237 0.000 1.493 105 N HN 0.333 nan 8.380 nan 0.000 0.498 106 Y N -0.517 119.894 120.300 0.186 0.000 2.468 106 Y HA 0.565 5.115 4.550 0.000 0.000 0.342 106 Y C -0.300 175.564 175.900 -0.060 0.000 1.021 106 Y CA -1.137 57.060 58.100 0.161 0.000 1.079 106 Y CB 1.904 40.471 38.460 0.178 0.000 1.226 106 Y HN 0.403 nan 8.280 nan 0.000 0.460 107 K N 1.855 122.338 120.400 0.138 0.000 2.541 107 K HA 0.524 4.844 4.320 0.000 0.000 0.250 107 K C -0.989 175.625 176.600 0.023 0.000 0.950 107 K CA -0.617 55.685 56.287 0.025 0.000 0.805 107 K CB 2.303 34.804 32.500 0.000 0.000 1.166 107 K HN 0.771 nan 8.250 nan 0.000 0.430 108 T N 0.039 114.608 114.554 0.025 0.000 2.893 108 T HA 0.591 4.941 4.350 0.000 0.000 0.293 108 T C -0.780 173.949 174.700 0.047 0.000 1.027 108 T CA -1.011 61.106 62.100 0.028 0.000 0.988 108 T CB 2.149 71.046 68.868 0.048 0.000 1.043 108 T HN 0.611 nan 8.240 nan 0.000 0.461 109 R N 1.369 121.894 120.500 0.041 0.000 2.561 109 R HA 0.797 5.137 4.340 0.000 0.000 0.297 109 R C -1.377 174.962 176.300 0.064 0.000 0.969 109 R CA -0.496 55.640 56.100 0.060 0.000 0.879 109 R CB 1.634 31.962 30.300 0.046 0.000 1.178 109 R HN 1.073 nan 8.270 nan 0.000 0.445 110 A N 3.157 126.037 122.820 0.099 0.000 2.475 110 A HA 0.541 4.861 4.320 0.000 0.000 0.301 110 A C -1.335 176.313 177.584 0.107 0.000 1.059 110 A CA -0.730 51.367 52.037 0.100 0.000 0.710 110 A CB 1.840 20.921 19.000 0.135 0.000 1.288 110 A HN 0.772 nan 8.150 nan 0.000 0.408 111 E N 0.824 121.062 120.200 0.065 0.000 2.191 111 E HA 0.496 4.846 4.350 0.000 0.000 0.263 111 E C -1.500 175.081 176.600 -0.031 0.000 0.881 111 E CA -0.547 55.874 56.400 0.035 0.000 0.757 111 E CB 2.136 31.854 29.700 0.030 0.000 1.147 111 E HN 0.354 nan 8.360 nan 0.000 0.414 112 V N 5.286 125.105 119.914 -0.159 0.000 2.304 112 V HA 0.304 4.424 4.120 0.000 0.000 0.278 112 V C -0.182 175.692 176.094 -0.367 0.000 1.018 112 V CA -0.511 61.609 62.300 -0.300 0.000 0.814 112 V CB 0.464 31.981 31.823 -0.509 0.000 1.021 112 V HN 0.587 nan 8.190 nan 0.000 0.440 113 K N 2.797 123.093 120.400 -0.173 0.000 2.495 113 K HA 0.667 4.987 4.320 0.000 0.000 0.268 113 K C -1.338 175.237 176.600 -0.041 0.000 1.008 113 K CA -0.947 55.298 56.287 -0.070 0.000 0.882 113 K CB 1.944 34.435 32.500 -0.015 0.000 1.443 113 K HN 0.148 nan 8.250 nan 0.000 0.447 114 F N 1.707 121.646 119.950 -0.018 0.000 2.444 114 F HA 0.187 4.714 4.527 0.000 0.000 0.360 114 F C 0.006 175.799 175.800 -0.012 0.000 1.106 114 F CA 0.197 58.191 58.000 -0.010 0.000 1.170 114 F CB 1.081 40.068 39.000 -0.023 0.000 1.113 114 F HN 0.414 nan 8.300 nan 0.000 0.521 115 E N 3.349 123.590 120.200 0.068 0.000 2.073 115 E HA 0.388 4.738 4.350 0.000 0.000 0.269 115 E C 0.774 177.419 176.600 0.074 0.000 0.917 115 E CA -0.024 56.408 56.400 0.053 0.000 0.757 115 E CB 1.173 30.875 29.700 0.003 0.000 1.111 115 E HN 0.894 nan 8.360 nan 0.000 0.410 116 G N 3.499 112.349 108.800 0.084 0.000 2.646 116 G HA2 -0.532 3.428 3.960 0.000 0.000 0.324 116 G HA3 -0.532 3.428 3.960 0.000 0.000 0.324 116 G C 0.794 175.767 174.900 0.123 0.000 1.195 116 G CA 0.716 45.860 45.100 0.073 0.000 0.976 116 G HN 0.635 nan 8.290 nan 0.000 0.546 117 D N -0.422 120.040 120.400 0.103 0.000 2.379 117 D HA 0.495 5.135 4.640 0.000 0.000 0.208 117 D C 1.266 177.664 176.300 0.163 0.000 1.065 117 D CA 1.615 55.699 54.000 0.141 0.000 0.848 117 D CB 0.064 40.904 40.800 0.066 0.000 0.949 117 D HN 0.756 nan 8.370 nan 0.000 0.509 118 T N 0.351 114.939 114.554 0.057 0.000 2.875 118 T HA 0.506 4.856 4.350 0.000 0.000 0.284 118 T C -0.196 174.316 174.700 -0.314 0.000 0.995 118 T CA -0.452 61.601 62.100 -0.078 0.000 1.060 118 T CB 1.989 70.818 68.868 -0.064 0.000 0.967 118 T HN 0.310 nan 8.240 nan 0.000 0.476 119 L N 4.958 125.865 121.223 -0.527 0.000 2.261 119 L HA 0.632 4.972 4.340 0.000 0.000 0.289 119 L C -0.266 176.436 176.870 -0.280 0.000 1.059 119 L CA -0.429 53.959 54.840 -0.752 0.000 0.816 119 L CB 0.443 42.111 42.059 -0.651 0.000 1.191 119 L HN 0.501 nan 8.230 nan 0.000 0.431 120 V N 4.991 124.780 119.914 -0.209 0.000 2.547 120 V HA 0.593 4.713 4.120 0.000 0.000 0.299 120 V C -0.747 175.317 176.094 -0.050 0.000 1.040 120 V CA -0.565 61.681 62.300 -0.089 0.000 0.913 120 V CB 1.805 33.593 31.823 -0.058 0.000 0.992 120 V HN 0.912 nan 8.190 nan 0.000 0.449 121 N N 5.156 123.859 118.700 0.006 0.000 2.558 121 N HA 0.438 5.178 4.740 0.000 0.000 0.242 121 N C -0.617 174.920 175.510 0.046 0.000 0.979 121 N CA -0.502 52.572 53.050 0.039 0.000 0.931 121 N CB 0.724 39.269 38.487 0.096 0.000 1.122 121 N HN 0.805 nan 8.380 nan 0.000 0.508 122 R N 3.889 124.406 120.500 0.028 0.000 2.229 122 R HA 0.527 4.867 4.340 0.000 0.000 0.332 122 R C -0.370 175.947 176.300 0.028 0.000 0.989 122 R CA -0.568 55.547 56.100 0.025 0.000 0.842 122 R CB 0.665 30.972 30.300 0.012 0.000 1.119 122 R HN 0.398 nan 8.270 nan 0.000 0.456 123 I N 0.690 121.271 120.570 0.019 0.000 2.509 123 I HA 0.324 4.494 4.170 0.000 0.000 0.293 123 I C -0.381 175.713 176.117 -0.038 0.000 1.020 123 I CA -1.064 60.240 61.300 0.006 0.000 1.088 123 I CB 2.243 40.255 38.000 0.019 0.000 1.267 123 I HN 0.440 nan 8.210 nan 0.000 0.430 124 E N 5.420 125.600 120.200 -0.034 0.000 2.109 124 E HA 0.582 4.932 4.350 0.000 0.000 0.278 124 E C -1.469 175.087 176.600 -0.072 0.000 0.954 124 E CA -0.374 55.990 56.400 -0.060 0.000 0.779 124 E CB 1.422 31.104 29.700 -0.030 0.000 1.093 124 E HN 0.527 nan 8.360 nan 0.000 0.401 125 L N 4.149 125.291 121.223 -0.136 0.000 2.365 125 L HA 0.608 4.948 4.340 0.000 0.000 0.273 125 L C -1.256 175.530 176.870 -0.139 0.000 1.000 125 L CA -0.732 54.014 54.840 -0.156 0.000 0.819 125 L CB 1.114 43.025 42.059 -0.246 0.000 1.284 125 L HN 0.376 nan 8.230 nan 0.000 0.418 126 K N 3.489 123.844 120.400 -0.074 0.000 2.613 126 K HA 0.658 4.978 4.320 0.000 0.000 0.248 126 K C -0.966 175.689 176.600 0.092 0.000 0.959 126 K CA -0.444 55.842 56.287 -0.002 0.000 0.855 126 K CB 1.721 34.232 32.500 0.019 0.000 1.143 126 K HN 0.701 nan 8.250 nan 0.000 0.437 127 G N 4.352 113.245 108.800 0.154 0.000 2.420 127 G HA2 0.717 4.677 3.960 0.000 0.000 0.331 127 G HA3 0.717 4.677 3.960 0.000 0.000 0.331 127 G C -0.756 174.409 174.900 0.442 0.000 1.168 127 G CA -0.880 44.493 45.100 0.455 0.000 0.936 127 G HN 0.725 nan 8.290 nan 0.000 0.479 128 I N -1.310 119.585 120.570 0.541 0.000 3.095 128 I HA 0.598 4.768 4.170 0.000 0.000 0.310 128 I C -0.895 175.288 176.117 0.109 0.000 1.196 128 I CA -1.205 60.266 61.300 0.285 0.000 0.985 128 I CB 2.604 40.682 38.000 0.129 0.000 1.250 128 I HN 0.669 nan 8.210 nan 0.000 0.446 129 D N 0.881 121.328 120.400 0.077 0.000 2.810 129 D HA -0.269 4.371 4.640 0.000 0.000 0.224 129 D C -1.198 175.016 176.300 -0.144 0.000 1.222 129 D CA 0.987 54.976 54.000 -0.018 0.000 0.698 129 D CB -1.935 38.846 40.800 -0.033 0.000 0.961 129 D HN 0.427 nan 8.370 nan 0.000 0.403 130 F N 0.411 120.340 119.950 -0.036 0.000 2.399 130 F HA 0.324 4.851 4.527 0.000 0.000 0.334 130 F C 1.461 177.213 175.800 -0.079 0.000 1.097 130 F CA -0.973 56.984 58.000 -0.072 0.000 1.076 130 F CB 1.203 40.130 39.000 -0.122 0.000 1.162 130 F HN -0.186 nan 8.300 nan 0.000 0.495 131 K N 1.662 122.108 120.400 0.077 0.000 2.383 131 K HA 0.075 4.395 4.320 0.000 0.000 0.286 131 K C 0.896 177.506 176.600 0.017 0.000 1.051 131 K CA -0.089 56.215 56.287 0.028 0.000 0.974 131 K CB 1.012 33.516 32.500 0.006 0.000 0.968 131 K HN 0.578 nan 8.250 nan 0.000 0.475 132 E N 1.543 121.746 120.200 0.006 0.000 2.160 132 E HA -0.166 4.184 4.350 0.000 0.000 0.195 132 E C 0.971 177.566 176.600 -0.009 0.000 0.991 132 E CA 1.825 58.221 56.400 -0.005 0.000 0.810 132 E CB -0.309 29.393 29.700 0.003 0.000 0.742 132 E HN 0.759 nan 8.360 nan 0.000 0.466 133 D N -1.085 119.312 120.400 -0.004 0.000 2.363 133 D HA 0.133 4.773 4.640 0.000 0.000 0.214 133 D C 0.716 177.011 176.300 -0.008 0.000 1.093 133 D CA 0.145 54.143 54.000 -0.003 0.000 0.837 133 D CB 0.289 41.090 40.800 0.002 0.000 0.948 133 D HN 0.231 nan 8.370 nan 0.000 0.507 134 G N 0.376 109.167 108.800 -0.014 0.000 2.416 134 G HA2 0.232 4.192 3.960 0.000 0.000 0.324 134 G HA3 0.232 4.192 3.960 0.000 0.000 0.324 134 G C 0.699 175.572 174.900 -0.045 0.000 1.194 134 G CA -0.547 44.544 45.100 -0.015 0.000 0.922 134 G HN -0.213 nan 8.290 nan 0.000 0.467 135 N N 1.100 119.775 118.700 -0.042 0.000 1.660 135 N HA -0.323 4.417 4.740 0.000 0.000 0.124 135 N C 1.855 177.268 175.510 -0.161 0.000 0.446 135 N CA 2.422 55.435 53.050 -0.062 0.000 0.812 135 N CB -0.400 38.080 38.487 -0.012 0.000 0.707 135 N HN 0.616 nan 8.380 nan 0.000 1.383 136 I N 0.529 120.969 120.570 -0.217 0.000 2.188 136 I HA -0.110 4.060 4.170 0.000 0.000 0.237 136 I C 2.352 178.164 176.117 -0.510 0.000 1.073 136 I CA 0.591 61.653 61.300 -0.397 0.000 1.359 136 I CB -0.229 37.479 38.000 -0.486 0.000 1.083 136 I HN 0.076 nan 8.210 nan 0.000 0.412 137 L N 0.444 121.444 121.223 -0.372 0.000 2.261 137 L HA -0.157 4.183 4.340 0.000 0.000 0.216 137 L C 1.919 178.623 176.870 -0.277 0.000 1.114 137 L CA 1.510 56.153 54.840 -0.328 0.000 0.777 137 L CB -0.803 41.163 42.059 -0.155 0.000 0.910 137 L HN 0.434 nan 8.230 nan 0.000 0.440 138 G N -3.175 105.492 108.800 -0.222 0.000 3.277 138 G HA2 0.032 3.992 3.960 0.000 0.000 0.243 138 G HA3 0.032 3.992 3.960 0.000 0.000 0.243 138 G C 0.248 175.170 174.900 0.036 0.000 1.107 138 G CA -0.276 44.792 45.100 -0.053 0.000 0.771 138 G HN 0.580 nan 8.290 nan 0.000 0.544 139 H N -0.169 118.856 119.070 -0.076 0.000 2.677 139 H HA -0.139 4.417 4.556 0.000 0.000 0.321 139 H C 0.509 175.822 175.328 -0.025 0.000 1.171 139 H CA 0.997 57.009 56.048 -0.060 0.000 1.139 139 H CB -1.706 28.020 29.762 -0.061 0.000 1.515 139 H HN 0.375 nan 8.280 nan 0.000 0.423 140 K N -0.012 120.405 120.400 0.028 0.000 2.437 140 K HA 0.159 4.479 4.320 0.000 0.000 0.198 140 K C 0.712 177.343 176.600 0.053 0.000 1.024 140 K CA -0.186 56.126 56.287 0.042 0.000 1.148 140 K CB 0.333 32.846 32.500 0.022 0.000 0.860 140 K HN 0.106 nan 8.250 nan 0.000 0.515 141 L N 3.094 124.350 121.223 0.056 0.000 2.290 141 L HA 0.225 4.565 4.340 0.000 0.000 0.284 141 L C 0.576 177.520 176.870 0.123 0.000 1.078 141 L CA -0.611 54.270 54.840 0.069 0.000 0.815 141 L CB 0.804 42.872 42.059 0.015 0.000 1.162 141 L HN 0.364 nan 8.230 nan 0.000 0.435 142 E N 2.790 123.068 120.200 0.131 0.000 2.338 142 E HA -0.016 4.334 4.350 0.000 0.000 0.272 142 E C -0.913 175.829 176.600 0.237 0.000 1.029 142 E CA -0.553 55.945 56.400 0.163 0.000 0.872 142 E CB 0.428 30.205 29.700 0.128 0.000 1.015 142 E HN 0.399 nan 8.360 nan 0.000 0.417 143 Y N 4.672 125.035 120.300 0.106 0.000 2.680 143 Y HA 0.107 4.657 4.550 0.000 0.000 0.356 143 Y C -0.954 175.027 175.900 0.135 0.000 1.122 143 Y CA -0.050 58.125 58.100 0.126 0.000 1.509 143 Y CB -0.755 37.760 38.460 0.093 0.000 1.245 143 Y HN 0.741 nan 8.280 nan 0.000 0.513 144 N N 2.857 121.584 118.700 0.044 0.000 4.059 144 N HA 0.152 4.892 4.740 0.000 0.000 0.212 144 N C -2.471 173.152 175.510 0.188 0.000 1.159 144 N CA -0.975 52.104 53.050 0.049 0.000 0.967 144 N CB 0.216 38.749 38.487 0.077 0.000 1.589 144 N HN 0.223 nan 8.380 nan 0.000 0.549 145 Y N 0.583 120.904 120.300 0.034 0.000 2.442 145 Y HA 0.540 5.090 4.550 0.000 0.000 0.344 145 Y C -0.207 175.743 175.900 0.083 0.000 0.976 145 Y CA -0.639 57.531 58.100 0.116 0.000 1.040 145 Y CB 1.628 40.161 38.460 0.121 0.000 1.228 145 Y HN 0.589 nan 8.280 nan 0.000 0.451 146 N N 1.785 120.495 118.700 0.018 0.000 2.364 146 N HA 0.297 5.037 4.740 0.000 0.000 0.264 146 N C -1.069 174.378 175.510 -0.105 0.000 1.263 146 N CA -0.050 52.931 53.050 -0.116 0.000 0.959 146 N CB 0.804 39.080 38.487 -0.352 0.000 1.204 146 N HN 0.501 nan 8.380 nan 0.000 0.550 147 C N -0.041 119.078 119.300 -0.302 0.000 2.366 147 C HA 0.567 5.027 4.460 0.000 0.000 0.345 147 C C -0.104 174.580 174.990 -0.511 0.000 1.209 147 C CA -0.362 58.542 59.018 -0.189 0.000 2.050 147 C CB -0.242 27.457 27.740 -0.068 0.000 2.359 147 C HN 0.718 nan 8.230 nan 0.000 0.527 148 H N -0.517 118.546 119.070 -0.012 0.000 2.990 148 H HA 0.404 4.960 4.556 0.000 0.000 0.336 148 H C -1.089 174.150 175.328 -0.148 0.000 1.306 148 H CA -0.626 55.376 56.048 -0.077 0.000 1.118 148 H CB 0.804 30.515 29.762 -0.086 0.000 1.856 148 H HN 0.617 nan 8.280 nan 0.000 0.538 149 N N 0.118 118.760 118.700 -0.098 0.000 2.400 149 N HA 0.502 5.242 4.740 0.000 0.000 0.288 149 N C -1.362 173.793 175.510 -0.592 0.000 1.024 149 N CA -0.692 52.143 53.050 -0.357 0.000 0.894 149 N CB 2.407 40.457 38.487 -0.728 0.000 1.173 149 N HN 0.071 nan 8.380 nan 0.000 0.487 150 V N 3.341 122.952 119.914 -0.504 0.000 2.313 150 V HA 0.194 4.314 4.120 0.000 0.000 0.278 150 V C -0.934 174.985 176.094 -0.292 0.000 1.017 150 V CA -0.689 61.337 62.300 -0.457 0.000 0.823 150 V CB -0.244 31.277 31.823 -0.503 0.000 1.010 150 V HN 0.598 nan 8.190 nan 0.000 0.443 151 Y N 5.415 125.767 120.300 0.087 0.000 2.531 151 Y HA 0.408 4.958 4.550 0.000 0.000 0.347 151 Y C 0.441 176.350 175.900 0.015 0.000 1.024 151 Y CA -0.375 57.762 58.100 0.061 0.000 1.306 151 Y CB 0.138 38.618 38.460 0.033 0.000 1.149 151 Y HN 0.439 nan 8.280 nan 0.000 0.527 152 I N 5.919 126.503 120.570 0.023 0.000 2.404 152 I HA 0.468 4.638 4.170 0.000 0.000 0.293 152 I C -0.316 175.736 176.117 -0.109 0.000 0.992 152 I CA -0.692 60.541 61.300 -0.112 0.000 1.149 152 I CB 1.141 38.959 38.000 -0.303 0.000 1.315 152 I HN 0.499 nan 8.210 nan 0.000 0.446 153 M N 4.690 124.268 119.600 -0.036 0.000 2.619 153 M HA 0.769 5.249 4.480 0.000 0.000 0.297 153 M C -0.625 175.656 176.300 -0.033 0.000 1.229 153 M CA -0.856 54.441 55.300 -0.004 0.000 0.860 153 M CB 1.971 34.583 32.600 0.020 0.000 1.741 153 M HN 0.466 nan 8.290 nan 0.000 0.462 154 A N 1.130 123.946 122.820 -0.007 0.000 2.409 154 A HA 0.323 4.643 4.320 0.000 0.000 0.262 154 A C -0.278 177.269 177.584 -0.062 0.000 1.113 154 A CA -0.236 51.774 52.037 -0.044 0.000 0.790 154 A CB 0.006 19.000 19.000 -0.008 0.000 1.046 154 A HN 0.858 nan 8.150 nan 0.000 0.496 155 D N 2.980 123.312 120.400 -0.113 0.000 2.973 155 D HA 0.253 4.893 4.640 0.000 0.000 0.263 155 D C 1.337 177.594 176.300 -0.071 0.000 1.266 155 D CA 0.315 54.257 54.000 -0.096 0.000 0.975 155 D CB 0.124 40.889 40.800 -0.059 0.000 1.032 155 D HN 0.560 nan 8.370 nan 0.000 0.510 156 K N 0.785 121.160 120.400 -0.042 0.000 2.144 156 K HA -0.308 4.012 4.320 0.000 0.000 0.209 156 K C 2.206 178.794 176.600 -0.019 0.000 1.047 156 K CA 2.678 58.950 56.287 -0.026 0.000 0.927 156 K CB -1.533 30.959 32.500 -0.014 0.000 0.716 156 K HN 0.552 nan 8.250 nan 0.000 0.454 157 Q N -0.709 119.079 119.800 -0.020 0.000 2.083 157 Q HA 0.077 4.417 4.340 0.000 0.000 0.198 157 Q C 2.512 178.505 176.000 -0.012 0.000 0.969 157 Q CA 2.384 58.179 55.803 -0.012 0.000 0.838 157 Q CB -0.945 27.787 28.738 -0.010 0.000 0.900 157 Q HN 0.903 nan 8.270 nan 0.000 0.436 158 K N -0.293 120.092 120.400 -0.026 0.000 2.444 158 K HA 0.381 4.701 4.320 0.000 0.000 0.193 158 K C 1.243 177.826 176.600 -0.028 0.000 1.024 158 K CA 1.516 57.788 56.287 -0.026 0.000 1.077 158 K CB -1.622 nan 32.500 nan 0.000 0.833 158 K HN 1.841 nan 8.250 nan 0.000 0.517 159 N N -1.707 116.976 118.700 -0.029 0.000 2.741 159 N HA -0.091 4.649 4.740 0.000 0.000 0.251 159 N C 1.207 176.691 175.510 -0.043 0.000 1.112 159 N CA 1.870 54.917 53.050 -0.005 0.000 0.750 159 N CB -1.942 36.571 38.487 0.042 0.000 1.119 159 N HN 1.397 nan 8.380 nan 0.000 0.561 160 G N -1.156 107.516 108.800 -0.213 0.000 3.321 160 G HA2 0.861 4.821 3.960 0.000 0.000 0.169 160 G HA3 0.861 4.821 3.960 0.000 0.000 0.169 160 G C -0.300 174.224 174.900 -0.627 0.000 1.153 160 G CA 0.223 44.938 45.100 -0.642 0.000 1.007 160 G HN 1.550 nan 8.290 nan 0.000 0.668 161 I N -2.932 117.203 120.570 -0.724 0.000 2.865 161 I HA 0.918 5.088 4.170 0.000 0.000 0.302 161 I C -0.377 175.589 176.117 -0.252 0.000 1.140 161 I CA -1.310 59.720 61.300 -0.451 0.000 1.021 161 I CB 1.927 39.605 38.000 -0.537 0.000 1.233 161 I HN 0.738 nan 8.210 nan 0.000 0.427 162 K N 3.044 123.370 120.400 -0.123 0.000 2.267 162 K HA 0.925 5.245 4.320 0.000 0.000 0.246 162 K C -1.239 175.374 176.600 0.022 0.000 0.954 162 K CA -0.669 55.602 56.287 -0.027 0.000 0.824 162 K CB 2.080 34.581 32.500 0.003 0.000 1.167 162 K HN 0.631 nan 8.250 nan 0.000 0.431 163 V N 1.896 121.860 119.914 0.084 0.000 2.891 163 V HA 0.535 4.655 4.120 0.000 0.000 0.304 163 V C -1.286 174.908 176.094 0.166 0.000 1.171 163 V CA -0.989 61.404 62.300 0.155 0.000 0.943 163 V CB 1.924 33.880 31.823 0.222 0.000 1.037 163 V HN 1.205 nan 8.190 nan 0.000 0.427 164 N N 2.748 121.573 118.700 0.208 0.000 2.357 164 N HA 0.933 5.673 4.740 0.000 0.000 0.284 164 N C -0.936 174.751 175.510 0.295 0.000 1.236 164 N CA -0.761 52.334 53.050 0.074 0.000 0.774 164 N CB 2.832 41.287 38.487 -0.053 0.000 1.534 164 N HN 0.756 nan 8.380 nan 0.000 0.478 165 F N -4.352 115.565 119.950 -0.055 0.000 2.890 165 F HA 0.620 5.147 4.527 0.000 0.000 0.326 165 F C -2.156 173.583 175.800 -0.102 0.000 1.143 165 F CA -1.179 56.794 58.000 -0.046 0.000 0.906 165 F CB 0.783 39.709 39.000 -0.123 0.000 1.303 165 F HN 0.397 nan 8.300 nan 0.000 0.447 166 K N 2.581 123.034 120.400 0.087 0.000 2.463 166 K HA 0.701 5.021 4.320 0.000 0.000 0.255 166 K C -0.903 175.689 176.600 -0.012 0.000 0.942 166 K CA -0.659 55.615 56.287 -0.022 0.000 0.814 166 K CB 2.084 34.584 32.500 -0.001 0.000 1.122 166 K HN 0.659 nan 8.250 nan 0.000 0.425 167 I N 2.495 122.962 120.570 -0.173 0.000 2.532 167 I HA 0.364 4.534 4.170 0.000 0.000 0.292 167 I C 0.460 176.426 176.117 -0.251 0.000 1.014 167 I CA -0.775 60.304 61.300 -0.369 0.000 1.340 167 I CB 1.124 38.837 38.000 -0.479 0.000 1.422 167 I HN 0.557 nan 8.210 nan 0.000 0.528 168 R N 5.155 125.595 120.500 -0.099 0.000 2.320 168 R HA 0.378 4.718 4.340 0.000 0.000 0.319 168 R C -0.764 175.411 176.300 -0.208 0.000 0.969 168 R CA -0.622 55.412 56.100 -0.111 0.000 0.857 168 R CB 0.969 31.270 30.300 0.003 0.000 1.160 168 R HN 0.481 nan 8.270 nan 0.000 0.491 169 H N 1.712 120.805 119.070 0.038 0.000 2.502 169 H HA 0.200 4.756 4.556 0.000 0.000 0.327 169 H C -0.121 175.226 175.328 0.031 0.000 1.099 169 H CA -0.602 55.459 56.048 0.021 0.000 1.323 169 H CB 1.088 30.895 29.762 0.075 0.000 1.450 169 H HN 0.374 nan 8.280 nan 0.000 0.502 170 N N 3.480 122.272 118.700 0.154 0.000 2.430 170 N HA 0.062 4.802 4.740 0.000 0.000 0.265 170 N C 0.045 175.620 175.510 0.109 0.000 1.100 170 N CA -0.263 52.846 53.050 0.100 0.000 0.961 170 N CB 1.163 39.696 38.487 0.076 0.000 1.075 170 N HN 0.360 nan 8.380 nan 0.000 0.478 171 I N 2.313 122.936 120.570 0.088 0.000 2.365 171 I HA 0.072 4.242 4.170 0.000 0.000 0.291 171 I C 1.984 178.139 176.117 0.063 0.000 1.004 171 I CA -0.340 61.006 61.300 0.077 0.000 1.311 171 I CB 0.103 38.143 38.000 0.066 0.000 1.401 171 I HN 0.628 nan 8.210 nan 0.000 0.491 172 E N 5.410 125.647 120.200 0.062 0.000 2.072 172 E HA -0.290 4.060 4.350 0.000 0.000 0.218 172 E C 1.091 177.717 176.600 0.044 0.000 1.051 172 E CA 2.140 58.573 56.400 0.054 0.000 0.880 172 E CB -1.192 28.538 29.700 0.051 0.000 0.783 172 E HN 0.800 nan 8.360 nan 0.000 0.473 173 D N 0.099 120.522 120.400 0.039 0.000 2.478 173 D HA 0.109 4.749 4.640 0.000 0.000 0.260 173 D C 1.383 177.701 176.300 0.030 0.000 1.291 173 D CA 1.470 55.488 54.000 0.031 0.000 1.008 173 D CB -1.223 39.594 40.800 0.029 0.000 0.970 173 D HN 1.240 nan 8.370 nan 0.000 0.491 174 G N -1.162 107.658 108.800 0.032 0.000 2.480 174 G HA2 -0.376 3.584 3.960 0.000 0.000 0.246 174 G HA3 -0.376 3.584 3.960 0.000 0.000 0.246 174 G C 0.753 175.671 174.900 0.030 0.000 1.073 174 G CA 0.607 45.724 45.100 0.028 0.000 0.643 174 G HN 0.617 nan 8.290 nan 0.000 0.525 175 S N -0.850 114.870 115.700 0.033 0.000 2.625 175 S HA 0.643 5.113 4.470 0.000 0.000 0.258 175 S C 0.348 174.976 174.600 0.047 0.000 1.256 175 S CA 0.575 58.797 58.200 0.036 0.000 0.983 175 S CB 1.009 64.230 63.200 0.035 0.000 1.032 175 S HN 1.571 nan 8.310 nan 0.000 0.572 176 V N 0.102 120.048 119.914 0.053 0.000 3.147 176 V HA 0.618 4.739 4.120 0.000 0.000 0.299 176 V C -1.289 174.857 176.094 0.087 0.000 1.302 176 V CA -1.097 61.245 62.300 0.070 0.000 1.015 176 V CB 1.591 33.444 31.823 0.049 0.000 1.086 176 V HN 0.730 nan 8.190 nan 0.000 0.437 177 Q N 1.712 121.592 119.800 0.134 0.000 2.333 177 Q HA 0.713 5.053 4.340 0.000 0.000 0.268 177 Q C -1.599 174.488 176.000 0.145 0.000 1.007 177 Q CA -0.466 55.441 55.803 0.174 0.000 0.810 177 Q CB 1.771 30.653 28.738 0.239 0.000 1.264 177 Q HN 0.795 nan 8.270 nan 0.000 0.452 178 L N 3.051 124.335 121.223 0.101 0.000 2.375 178 L HA 0.816 5.156 4.340 0.000 0.000 0.271 178 L C -0.860 176.032 176.870 0.036 0.000 1.107 178 L CA 0.049 54.907 54.840 0.029 0.000 0.806 178 L CB 1.646 43.717 42.059 0.021 0.000 1.146 178 L HN 0.821 nan 8.230 nan 0.000 0.447 179 A N 2.745 125.522 122.820 -0.071 0.000 2.651 179 A HA 0.358 4.678 4.320 0.000 0.000 0.290 179 A C -1.036 176.505 177.584 -0.071 0.000 1.185 179 A CA -0.640 51.289 52.037 -0.180 0.000 0.746 179 A CB 0.180 19.049 19.000 -0.218 0.000 1.213 179 A HN 0.577 nan 8.150 nan 0.000 0.429 180 D N 1.946 122.297 120.400 -0.082 0.000 2.346 180 D HA 0.132 4.772 4.640 0.000 0.000 0.260 180 D C -0.133 176.071 176.300 -0.160 0.000 1.252 180 D CA 0.897 54.852 54.000 -0.074 0.000 0.895 180 D CB 0.008 40.856 40.800 0.080 0.000 1.097 180 D HN 0.587 nan 8.370 nan 0.000 0.489 181 H N 3.774 122.469 119.070 -0.626 0.000 2.467 181 H HA 0.211 4.767 4.556 0.000 0.000 0.326 181 H C -0.646 174.258 175.328 -0.707 0.000 1.094 181 H CA -0.552 55.071 56.048 -0.708 0.000 1.253 181 H CB 1.084 29.999 29.762 -1.412 0.000 1.439 181 H HN 0.402 nan 8.280 nan 0.000 0.479 182 Y N 1.944 122.172 120.300 -0.119 0.000 2.326 182 Y HA 0.168 4.718 4.550 0.000 0.000 0.331 182 Y C 0.115 176.015 175.900 0.000 0.000 0.962 182 Y CA -0.638 57.451 58.100 -0.019 0.000 1.167 182 Y CB 1.673 40.162 38.460 0.049 0.000 1.148 182 Y HN 0.542 nan 8.280 nan 0.000 0.463 183 Q N 1.978 121.867 119.800 0.149 0.000 2.372 183 Q HA 0.670 5.010 4.340 0.000 0.000 0.273 183 Q C -1.777 174.297 176.000 0.122 0.000 1.078 183 Q CA -0.741 55.156 55.803 0.156 0.000 0.806 183 Q CB 2.462 31.336 28.738 0.226 0.000 1.332 183 Q HN 0.520 nan 8.270 nan 0.000 0.435 184 Q N 2.014 121.873 119.800 0.098 0.000 2.356 184 Q HA 0.500 4.840 4.340 0.000 0.000 0.270 184 Q C -1.682 174.338 176.000 0.033 0.000 1.058 184 Q CA -0.770 55.054 55.803 0.035 0.000 0.802 184 Q CB 2.255 31.009 28.738 0.028 0.000 1.303 184 Q HN 0.831 nan 8.270 nan 0.000 0.444 185 N N 0.522 119.166 118.700 -0.094 0.000 2.442 185 N HA 0.627 5.367 4.740 0.000 0.000 0.274 185 N C -1.228 174.143 175.510 -0.232 0.000 1.002 185 N CA -0.322 52.659 53.050 -0.115 0.000 0.910 185 N CB 2.153 40.492 38.487 -0.247 0.000 1.244 185 N HN 0.498 nan 8.380 nan 0.000 0.492 186 T N 1.319 115.932 114.554 0.098 0.000 2.908 186 T HA 0.614 4.964 4.350 0.000 0.000 0.290 186 T C -2.786 172.161 174.700 0.411 0.000 1.034 186 T CA -1.614 60.588 62.100 0.169 0.000 1.010 186 T CB 2.152 71.089 68.868 0.115 0.000 1.068 186 T HN 0.165 nan 8.240 nan 0.000 0.481 187 P HA 0.460 nan 4.420 nan 0.000 0.285 187 P C 0.303 177.728 177.300 0.207 0.000 1.259 187 P CA -0.475 62.831 63.100 0.344 0.000 0.794 187 P CB 0.881 32.750 31.700 0.283 0.000 0.940 188 I N 0.795 121.468 120.570 0.172 0.000 2.585 188 I HA 0.055 4.225 4.170 0.000 0.000 0.254 188 I C 1.601 177.767 176.117 0.082 0.000 1.129 188 I CA 0.779 62.147 61.300 0.113 0.000 1.455 188 I CB -0.410 37.643 38.000 0.089 0.000 1.111 188 I HN 0.420 nan 8.210 nan 0.000 0.433 189 G N -0.031 108.814 108.800 0.074 0.000 2.621 189 G HA2 0.061 4.021 3.960 0.000 0.000 0.271 189 G HA3 0.061 4.021 3.960 0.000 0.000 0.271 189 G C -0.032 174.897 174.900 0.048 0.000 1.236 189 G CA -0.189 44.941 45.100 0.050 0.000 0.958 189 G HN 0.109 nan 8.290 nan 0.000 0.512 190 D N -0.782 119.638 120.400 0.033 0.000 2.433 190 D HA 0.143 4.783 4.640 0.000 0.000 0.211 190 D C 1.228 177.541 176.300 0.022 0.000 1.114 190 D CA 0.125 54.143 54.000 0.030 0.000 0.837 190 D CB 0.834 41.648 40.800 0.024 0.000 0.984 190 D HN 0.398 nan 8.370 nan 0.000 0.505 191 G N 2.349 111.158 108.800 0.016 0.000 2.377 191 G HA2 0.443 4.403 3.960 0.000 0.000 0.299 191 G HA3 0.443 4.403 3.960 0.000 0.000 0.299 191 G C -2.176 172.726 174.900 0.002 0.000 1.150 191 G CA -0.890 44.213 45.100 0.005 0.000 0.847 191 G HN -0.139 nan 8.290 nan 0.000 0.501 192 P HA 0.080 nan 4.420 nan 0.000 0.266 192 P C -0.064 177.222 177.300 -0.023 0.000 1.162 192 P CA 0.155 63.251 63.100 -0.007 0.000 0.758 192 P CB 0.571 32.261 31.700 -0.016 0.000 0.774 193 V N 0.438 120.346 119.914 -0.011 0.000 3.040 193 V HA 0.555 4.675 4.120 0.000 0.000 0.312 193 V C -0.241 175.840 176.094 -0.021 0.000 1.115 193 V CA -1.323 60.960 62.300 -0.030 0.000 0.998 193 V CB 1.937 33.785 31.823 0.043 0.000 1.042 193 V HN 0.335 nan 8.190 nan 0.000 0.433 194 L N 3.422 124.607 121.223 -0.065 0.000 2.278 194 L HA 0.502 4.842 4.340 0.000 0.000 0.287 194 L C -0.492 176.375 176.870 -0.004 0.000 1.072 194 L CA -0.273 54.518 54.840 -0.082 0.000 0.819 194 L CB 0.572 42.528 42.059 -0.172 0.000 1.176 194 L HN 0.504 nan 8.230 nan 0.000 0.435 195 L N 5.908 127.117 121.223 -0.023 0.000 2.265 195 L HA 0.474 4.814 4.340 0.000 0.000 0.288 195 L C -2.048 174.795 176.870 -0.045 0.000 1.058 195 L CA -1.688 53.144 54.840 -0.013 0.000 0.809 195 L CB 0.938 42.986 42.059 -0.018 0.000 1.179 195 L HN 0.401 nan 8.230 nan 0.000 0.429 196 P HA 0.363 nan 4.420 nan 0.000 0.283 196 P C -1.157 176.313 177.300 0.284 0.000 1.271 196 P CA -0.713 62.495 63.100 0.180 0.000 0.841 196 P CB 1.185 33.156 31.700 0.450 0.000 1.122 197 D N -0.837 119.908 120.400 0.574 0.000 2.348 197 D HA 0.306 4.946 4.640 0.000 0.000 0.249 197 D C 0.809 177.325 176.300 0.360 0.000 1.110 197 D CA 0.180 54.419 54.000 0.399 0.000 0.967 197 D CB 0.033 41.114 40.800 0.467 0.000 1.139 197 D HN 0.510 nan 8.370 nan 0.000 0.466 198 N N 0.790 119.616 118.700 0.211 0.000 2.236 198 N HA 0.202 4.942 4.740 0.000 0.000 0.238 198 N C 0.309 175.978 175.510 0.265 0.000 1.244 198 N CA 1.266 54.419 53.050 0.173 0.000 0.848 198 N CB -0.319 nan 38.487 nan 0.000 1.094 198 N HN 0.725 nan 8.380 nan 0.000 0.448 199 H N -2.467 116.718 119.070 0.193 0.000 2.872 199 H HA 0.360 4.916 4.556 0.000 0.000 0.252 199 H C -1.460 174.047 175.328 0.298 0.000 1.426 199 H CA -0.232 55.918 56.048 0.170 0.000 1.159 199 H CB -0.086 29.684 29.762 0.013 0.000 1.780 199 H HN 1.266 nan 8.280 nan 0.000 0.439 200 Y N 0.232 120.641 120.300 0.181 0.000 2.705 200 Y HA 0.712 5.262 4.550 0.000 0.000 0.332 200 Y C -2.045 173.843 175.900 -0.019 0.000 1.221 200 Y CA -1.419 56.669 58.100 -0.020 0.000 1.059 200 Y CB 1.306 39.684 38.460 -0.136 0.000 1.298 200 Y HN 0.579 nan 8.280 nan 0.000 0.459 201 L N 2.468 123.744 121.223 0.089 0.000 2.343 201 L HA 0.501 4.841 4.340 0.000 0.000 0.278 201 L C -0.183 176.717 176.870 0.050 0.000 0.996 201 L CA -1.025 53.788 54.840 -0.045 0.000 0.831 201 L CB 1.979 43.978 42.059 -0.100 0.000 1.232 201 L HN 0.759 nan 8.230 nan 0.000 0.413 202 S N 2.081 117.807 115.700 0.042 0.000 2.405 202 S HA 0.366 4.836 4.470 0.000 0.000 0.291 202 S C -0.076 174.541 174.600 0.029 0.000 1.137 202 S CA -0.283 57.978 58.200 0.101 0.000 1.061 202 S CB -0.028 63.233 63.200 0.102 0.000 1.001 202 S HN 0.592 nan 8.310 nan 0.000 0.507 203 T N 5.686 120.255 114.554 0.025 0.000 2.792 203 T HA 0.555 4.905 4.350 0.000 0.000 0.280 203 T C -0.579 174.188 174.700 0.112 0.000 0.990 203 T CA -0.601 61.524 62.100 0.042 0.000 0.960 203 T CB 0.409 69.260 68.868 -0.028 0.000 0.939 203 T HN 0.745 nan 8.240 nan 0.000 0.439 204 C N 2.252 121.633 119.300 0.135 0.000 2.563 204 C HA 0.892 5.353 4.460 0.000 0.000 0.314 204 C C 0.175 175.278 174.990 0.189 0.000 1.199 204 C CA -1.011 58.109 59.018 0.170 0.000 1.564 204 C CB 1.008 28.837 27.740 0.149 0.000 2.173 204 C HN 0.855 nan 8.230 nan 0.000 0.485 205 S N 0.614 116.417 115.700 0.172 0.000 2.570 205 S HA 0.898 5.368 4.470 0.000 0.000 0.286 205 S C -0.555 174.109 174.600 0.107 0.000 1.099 205 S CA -0.453 57.791 58.200 0.073 0.000 0.913 205 S CB 1.835 64.934 63.200 -0.169 0.000 1.085 205 S HN 1.196 nan 8.310 nan 0.000 0.480 206 A N 2.209 125.069 122.820 0.068 0.000 2.342 206 A HA 0.811 5.131 4.320 0.000 0.000 0.323 206 A C -1.028 176.535 177.584 -0.035 0.000 1.125 206 A CA -0.610 51.460 52.037 0.055 0.000 0.785 206 A CB 0.499 19.568 19.000 0.115 0.000 1.221 206 A HN 0.768 nan 8.150 nan 0.000 0.463 207 L N 2.392 123.557 121.223 -0.097 0.000 2.329 207 L HA 0.755 5.095 4.340 0.000 0.000 0.279 207 L C 0.468 177.258 176.870 -0.132 0.000 1.014 207 L CA -0.205 54.466 54.840 -0.282 0.000 0.814 207 L CB 1.874 43.519 42.059 -0.690 0.000 1.257 207 L HN 1.015 nan 8.230 nan 0.000 0.424 208 S N 1.295 117.007 115.700 0.020 0.000 2.683 208 S HA 0.870 5.340 4.470 0.000 0.000 0.269 208 S C -0.899 173.845 174.600 0.240 0.000 1.165 208 S CA -0.164 58.148 58.200 0.188 0.000 0.840 208 S CB 1.837 65.094 63.200 0.094 0.000 1.169 208 S HN 0.606 nan 8.310 nan 0.000 0.490 209 K N -0.277 120.236 120.400 0.188 0.000 2.261 209 K HA 0.808 5.128 4.320 0.000 0.000 0.242 209 K C -1.489 175.262 176.600 0.252 0.000 1.083 209 K CA -0.167 56.274 56.287 0.258 0.000 0.880 209 K CB 0.708 33.318 32.500 0.183 0.000 1.353 209 K HN 0.890 nan 8.250 nan 0.000 0.486 210 D N 0.589 121.191 120.400 0.337 0.000 2.438 210 D HA 0.373 5.013 4.640 0.000 0.000 0.257 210 D C -1.812 174.441 176.300 -0.078 0.000 1.148 210 D CA -2.140 51.837 54.000 -0.039 0.000 0.902 210 D CB 1.518 42.176 40.800 -0.237 0.000 1.062 210 D HN 0.176 nan 8.370 nan 0.000 0.518 211 P HA -0.277 nan 4.420 nan 0.000 0.228 211 P C 0.897 178.174 177.300 -0.039 0.000 1.153 211 P CA 1.181 64.279 63.100 -0.003 0.000 0.897 211 P CB 0.239 31.936 31.700 -0.005 0.000 0.782 212 N N -1.223 117.428 118.700 -0.081 0.000 2.422 212 N HA -0.044 4.696 4.740 0.000 0.000 0.181 212 N C 0.529 175.957 175.510 -0.136 0.000 1.080 212 N CA 0.411 53.406 53.050 -0.091 0.000 0.893 212 N CB 0.042 38.480 38.487 -0.081 0.000 0.973 212 N HN 0.193 nan 8.380 nan 0.000 0.456 213 E N 0.540 120.582 120.200 -0.263 0.000 2.231 213 E HA 0.176 4.526 4.350 0.000 0.000 0.277 213 E C 0.345 176.853 176.600 -0.154 0.000 0.999 213 E CA -0.206 55.986 56.400 -0.348 0.000 0.827 213 E CB 1.368 30.587 29.700 -0.801 0.000 1.101 213 E HN -0.256 nan 8.360 nan 0.000 0.393 214 K N 2.390 122.765 120.400 -0.041 0.000 2.786 214 K HA 0.266 4.586 4.320 0.000 0.000 0.224 214 K C -0.243 176.449 176.600 0.154 0.000 1.089 214 K CA 0.450 56.773 56.287 0.062 0.000 1.162 214 K CB -0.898 31.622 32.500 0.033 0.000 1.585 214 K HN 0.747 nan 8.250 nan 0.000 0.466 215 R N 2.639 123.209 120.500 0.116 0.000 2.640 215 R HA -0.112 4.228 4.340 0.000 0.000 0.255 215 R C -0.089 176.373 176.300 0.270 0.000 0.882 215 R CA 0.439 56.635 56.100 0.160 0.000 1.082 215 R CB -0.887 29.494 30.300 0.135 0.000 0.883 215 R HN 0.330 nan 8.270 nan 0.000 0.421 216 D N 2.642 123.202 120.400 0.268 0.000 2.982 216 D HA -0.126 4.514 4.640 0.000 0.000 0.222 216 D C 0.007 176.635 176.300 0.546 0.000 1.124 216 D CA 1.056 55.290 54.000 0.391 0.000 0.810 216 D CB 0.243 41.275 40.800 0.387 0.000 1.152 216 D HN 0.667 nan 8.370 nan 0.000 0.538 217 H N 1.668 120.834 119.070 0.160 0.000 2.977 217 H HA 0.655 5.212 4.556 0.000 0.000 0.350 217 H C -1.386 173.525 175.328 -0.695 0.000 1.238 217 H CA -1.252 54.666 56.048 -0.216 0.000 1.124 217 H CB 1.292 31.005 29.762 -0.082 0.000 1.866 217 H HN 0.403 nan 8.280 nan 0.000 0.550 218 M N 2.722 121.972 119.600 -0.584 0.000 2.255 218 M HA 0.330 4.810 4.480 0.000 0.000 0.275 218 M C -2.257 174.038 176.300 -0.008 0.000 1.050 218 M CA -0.621 54.409 55.300 -0.450 0.000 0.978 218 M CB 1.849 33.952 32.600 -0.828 0.000 1.761 218 M HN 0.380 nan 8.290 nan 0.000 0.479 219 V N 5.874 125.830 119.914 0.070 0.000 2.407 219 V HA 0.577 4.697 4.120 0.000 0.000 0.278 219 V C -0.737 175.380 176.094 0.039 0.000 1.037 219 V CA -0.463 61.867 62.300 0.051 0.000 0.900 219 V CB 1.555 33.416 31.823 0.064 0.000 0.983 219 V HN 0.830 nan 8.190 nan 0.000 0.459 220 L N 6.443 127.676 121.223 0.018 0.000 2.408 220 L HA 0.698 5.038 4.340 0.000 0.000 0.268 220 L C -1.476 175.361 176.870 -0.055 0.000 0.986 220 L CA -0.454 54.401 54.840 0.024 0.000 0.820 220 L CB 1.844 44.002 42.059 0.165 0.000 1.303 220 L HN 0.536 nan 8.230 nan 0.000 0.411 221 L N 4.848 126.028 121.223 -0.071 0.000 2.376 221 L HA 0.574 4.914 4.340 0.000 0.000 0.275 221 L C -0.977 175.759 176.870 -0.224 0.000 0.987 221 L CA -0.287 54.457 54.840 -0.160 0.000 0.828 221 L CB 1.946 43.990 42.059 -0.024 0.000 1.249 221 L HN 0.747 nan 8.230 nan 0.000 0.409 222 E N 3.555 123.476 120.200 -0.465 0.000 2.393 222 E HA 0.581 4.931 4.350 0.000 0.000 0.273 222 E C -1.911 174.239 176.600 -0.750 0.000 0.918 222 E CA -0.652 55.522 56.400 -0.376 0.000 0.773 222 E CB 2.283 31.887 29.700 -0.160 0.000 1.275 222 E HN 0.328 nan 8.360 nan 0.000 0.451 223 F N 1.332 121.288 119.950 0.009 0.000 2.562 223 F HA 0.467 4.994 4.527 0.000 0.000 0.319 223 F C -0.893 174.914 175.800 0.011 0.000 1.154 223 F CA -0.828 57.185 58.000 0.023 0.000 0.931 223 F CB 2.290 41.304 39.000 0.024 0.000 1.198 223 F HN 0.209 nan 8.300 nan 0.000 0.444 224 V N 2.169 122.163 119.914 0.133 0.000 2.588 224 V HA 0.702 4.822 4.120 0.000 0.000 0.304 224 V C -0.665 175.433 176.094 0.007 0.000 1.042 224 V CA -0.570 61.755 62.300 0.043 0.000 0.877 224 V CB 2.364 34.171 31.823 -0.025 0.000 0.996 224 V HN 0.800 nan 8.190 nan 0.000 0.425 225 T N 3.362 117.887 114.554 -0.047 0.000 2.937 225 T HA 0.653 5.003 4.350 0.000 0.000 0.297 225 T C 0.092 174.647 174.700 -0.242 0.000 0.991 225 T CA -0.262 61.767 62.100 -0.118 0.000 0.990 225 T CB 1.664 70.490 68.868 -0.070 0.000 0.991 225 T HN 1.006 nan 8.240 nan 0.000 0.440 226 A N 2.519 125.094 122.820 -0.408 0.000 2.547 226 A HA 0.717 5.037 4.320 0.000 0.000 0.233 226 A C 0.643 177.927 177.584 -0.501 0.000 1.067 226 A CA 0.411 52.077 52.037 -0.618 0.000 0.763 226 A CB -0.197 18.001 19.000 -1.337 0.000 1.007 226 A HN 1.450 nan 8.150 nan 0.000 0.506 227 A N 0.112 122.582 122.820 -0.582 0.000 2.573 227 A HA 0.853 5.173 4.320 0.000 0.000 0.310 227 A C 0.621 177.802 177.584 -0.671 0.000 1.142 227 A CA 0.342 52.005 52.037 -0.622 0.000 0.620 227 A CB -0.429 18.161 19.000 -0.684 0.000 1.382 227 A HN 2.903 nan 8.150 nan 0.000 0.545 228 G N 0.000 108.529 108.800 -0.452 0.000 5.446 228 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 228 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 228 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 228 G HN 0.000 nan 8.290 nan 0.000 0.925