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 1zyr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLDSKLKAPV FTVRTQGREY GEFVLEPLER GFGVTLGNPL RRILLSSIPG DATA SEQUENCE TAVTSVYIED VLHEFSTIPG VKEDVVEIIL NLKELVVRFL NPSLQTVTLL DATA SEQUENCE LKAEGPKEVK ARDFLPVADV EIMNPDLHIA TLEEGGRLNM EVRVDRGVGY DATA SEQUENCE VPAEKHGIKD RINAIPVDAV FSPVRRVAFQ VEDTRLGQRT DLDKLTLRIW DATA SEQUENCE TDGSVTPLEA LNQAVEILRE HLTYFSNPQ 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 L N 1.419 122.639 121.223 -0.005 0.000 3.154 2 L HA 0.481 4.822 4.340 0.002 0.000 0.266 2 L C -0.462 176.406 176.870 -0.005 0.000 1.300 2 L CA 0.121 54.958 54.840 -0.004 0.000 1.028 2 L CB 0.061 42.117 42.059 -0.004 0.000 1.412 2 L HN 0.719 nan 8.230 nan 0.000 0.564 3 D N -1.891 118.505 120.400 -0.006 0.000 4.378 3 D HA 0.186 4.827 4.640 0.002 0.000 0.318 3 D C 1.141 177.436 176.300 -0.009 0.000 1.651 3 D CA -0.040 53.956 54.000 -0.007 0.000 0.976 3 D CB 0.467 41.262 40.800 -0.008 0.000 1.451 3 D HN -0.215 nan 8.370 nan 0.000 0.665 4 S N -0.369 115.324 115.700 -0.012 0.000 2.383 4 S HA -0.139 4.332 4.470 0.002 0.000 0.229 4 S C 1.576 176.165 174.600 -0.020 0.000 1.030 4 S CA 1.401 59.592 58.200 -0.016 0.000 1.002 4 S CB -0.195 62.993 63.200 -0.019 0.000 0.829 4 S HN 0.232 nan 8.310 nan 0.000 0.467 5 K N 1.291 121.680 120.400 -0.019 0.000 2.031 5 K HA 0.122 4.443 4.320 0.002 0.000 0.205 5 K C 1.800 178.391 176.600 -0.016 0.000 1.049 5 K CA 0.739 57.013 56.287 -0.021 0.000 0.939 5 K CB -0.505 31.983 32.500 -0.021 0.000 0.717 5 K HN 0.220 nan 8.250 nan 0.000 0.438 6 L N 1.070 122.286 121.223 -0.010 0.000 2.551 6 L HA 0.037 4.378 4.340 0.002 0.000 0.228 6 L C 1.632 178.501 176.870 -0.002 0.000 1.153 6 L CA 1.380 56.217 54.840 -0.005 0.000 0.851 6 L CB -0.173 41.884 42.059 -0.003 0.000 0.959 6 L HN 0.093 nan 8.230 nan 0.000 0.451 7 K N -0.073 120.324 120.400 -0.005 0.000 2.444 7 K HA 0.185 4.506 4.320 0.002 0.000 0.193 7 K C 0.844 177.442 176.600 -0.003 0.000 1.024 7 K CA 0.397 56.682 56.287 -0.003 0.000 1.077 7 K CB 0.029 32.525 32.500 -0.007 0.000 0.833 7 K HN 0.334 nan 8.250 nan 0.000 0.517 8 A N 2.728 125.544 122.820 -0.008 0.000 2.615 8 A HA 0.026 4.347 4.320 0.002 0.000 0.230 8 A C -2.105 175.486 177.584 0.012 0.000 1.062 8 A CA -0.675 51.356 52.037 -0.010 0.000 0.758 8 A CB -0.510 18.481 19.000 -0.016 0.000 0.995 8 A HN 0.195 nan 8.150 nan 0.000 0.511 9 P HA 0.009 nan 4.420 nan 0.000 0.252 9 P C -0.258 177.103 177.300 0.101 0.000 1.136 9 P CA 0.389 63.524 63.100 0.058 0.000 0.778 9 P CB 0.009 31.749 31.700 0.068 0.000 0.722 10 V N 6.323 126.287 119.914 0.084 0.000 2.070 10 V HA -0.046 4.075 4.120 0.002 0.000 0.239 10 V C 0.749 176.916 176.094 0.122 0.000 1.472 10 V CA -0.053 62.298 62.300 0.085 0.000 1.453 10 V CB -1.977 29.869 31.823 0.039 0.000 1.503 10 V HN 0.421 nan 8.190 nan 0.000 0.501 11 F N 4.491 124.451 119.950 0.016 0.000 2.623 11 F HA 0.308 4.835 4.527 0.001 0.000 0.383 11 F C 0.983 176.801 175.800 0.031 0.000 1.077 11 F CA 0.742 58.763 58.000 0.035 0.000 1.268 11 F CB 0.505 39.528 39.000 0.038 0.000 1.053 11 F HN 0.544 nan 8.300 nan 0.000 0.571 12 T N 3.014 117.269 114.554 -0.498 0.000 2.716 12 T HA 0.883 5.234 4.350 0.002 0.000 0.286 12 T C -0.937 173.428 174.700 -0.558 0.000 1.052 12 T CA -0.722 61.155 62.100 -0.371 0.000 1.024 12 T CB 1.500 70.237 68.868 -0.217 0.000 1.349 12 T HN 0.512 nan 8.240 nan 0.000 0.525 13 V N -0.491 119.184 119.914 -0.398 0.000 3.226 13 V HA 0.789 4.910 4.120 0.002 0.000 0.304 13 V C -1.133 174.685 176.094 -0.461 0.000 1.336 13 V CA -1.237 60.756 62.300 -0.511 0.000 1.066 13 V CB 2.399 34.016 31.823 -0.344 0.000 1.087 13 V HN 1.068 nan 8.190 nan 0.000 0.451 14 R N 0.192 120.328 120.500 -0.606 0.000 2.561 14 R HA 0.713 5.054 4.340 0.002 0.000 0.266 14 R C -1.566 174.436 176.300 -0.497 0.000 1.091 14 R CA -0.491 55.327 56.100 -0.470 0.000 0.927 14 R CB 2.116 32.138 30.300 -0.464 0.000 1.240 14 R HN 0.855 nan 8.270 nan 0.000 0.449 15 T N 1.006 115.367 114.554 -0.320 0.000 3.709 15 T HA 0.099 4.450 4.350 0.002 0.000 0.378 15 T C -2.027 172.597 174.700 -0.125 0.000 1.352 15 T CA -0.599 61.355 62.100 -0.243 0.000 1.144 15 T CB 1.542 70.297 68.868 -0.188 0.000 1.289 15 T HN 0.592 nan 8.240 nan 0.000 0.476 16 Q N 3.373 123.126 119.800 -0.078 0.000 2.327 16 Q HA 0.583 4.924 4.340 0.002 0.000 0.270 16 Q C 0.250 176.261 176.000 0.019 0.000 1.022 16 Q CA 0.288 56.078 55.803 -0.020 0.000 0.773 16 Q CB 1.071 29.808 28.738 -0.001 0.000 1.251 16 Q HN 1.534 nan 8.270 nan 0.000 0.457 17 G N 3.060 111.872 108.800 0.020 0.000 2.785 17 G HA2 -0.272 3.689 3.960 0.002 0.000 0.685 17 G HA3 -0.272 3.689 3.960 0.002 0.000 0.685 17 G C -0.020 174.908 174.900 0.048 0.000 1.480 17 G CA -0.218 44.905 45.100 0.039 0.000 0.915 17 G HN 0.869 nan 8.290 nan 0.000 0.576 18 R N 0.482 121.016 120.500 0.057 0.000 2.328 18 R HA 0.108 4.450 4.340 0.002 0.000 0.200 18 R C 1.621 177.976 176.300 0.093 0.000 0.983 18 R CA 1.099 57.240 56.100 0.069 0.000 1.062 18 R CB 0.165 30.503 30.300 0.064 0.000 0.956 18 R HN 0.566 nan 8.270 nan 0.000 0.479 19 E N 0.868 121.127 120.200 0.099 0.000 2.012 19 E HA 0.008 4.359 4.350 0.002 0.000 0.192 19 E C 0.251 176.956 176.600 0.174 0.000 0.977 19 E CA 0.942 57.421 56.400 0.131 0.000 0.832 19 E CB -0.089 29.683 29.700 0.120 0.000 0.790 19 E HN 0.266 nan 8.360 nan 0.000 0.466 20 Y N -1.143 119.127 120.300 -0.049 0.000 2.344 20 Y HA 0.462 5.013 4.550 0.001 0.000 0.330 20 Y C -0.042 175.747 175.900 -0.184 0.000 1.330 20 Y CA -0.189 57.788 58.100 -0.204 0.000 1.479 20 Y CB 1.301 39.588 38.460 -0.288 0.000 1.428 20 Y HN 0.191 nan 8.280 nan 0.000 0.544 21 G N 2.692 111.249 108.800 -0.405 0.000 1.843 21 G HA2 0.134 4.095 3.960 0.002 0.000 0.278 21 G HA3 0.134 4.095 3.960 0.002 0.000 0.278 21 G C -2.152 172.313 174.900 -0.725 0.000 1.708 21 G CA -0.850 43.911 45.100 -0.565 0.000 0.918 21 G HN 0.542 nan 8.290 nan 0.000 0.661 22 E N 0.721 120.321 120.200 -1.001 0.000 2.248 22 E HA 0.725 5.076 4.350 0.002 0.000 0.272 22 E C -1.131 174.968 176.600 -0.836 0.000 1.008 22 E CA -0.732 55.269 56.400 -0.664 0.000 0.856 22 E CB 1.910 31.258 29.700 -0.587 0.000 1.120 22 E HN 0.324 nan 8.360 nan 0.000 0.397 23 F N 0.838 120.670 119.950 -0.197 0.000 2.745 23 F HA 0.225 4.753 4.527 0.001 0.000 0.343 23 F C -0.366 175.332 175.800 -0.170 0.000 1.196 23 F CA -0.954 56.911 58.000 -0.224 0.000 1.021 23 F CB 1.121 40.036 39.000 -0.141 0.000 1.297 23 F HN 0.142 nan 8.300 nan 0.000 0.486 24 V N 4.030 123.875 119.914 -0.114 0.000 3.036 24 V HA 0.476 4.597 4.120 0.002 0.000 0.308 24 V C -0.224 175.851 176.094 -0.032 0.000 1.070 24 V CA -0.788 61.478 62.300 -0.058 0.000 1.056 24 V CB 2.043 33.809 31.823 -0.096 0.000 1.084 24 V HN 0.686 nan 8.190 nan 0.000 0.471 25 L N 3.212 124.467 121.223 0.054 0.000 2.929 25 L HA 0.442 4.783 4.340 0.002 0.000 0.246 25 L C -1.045 175.886 176.870 0.102 0.000 0.960 25 L CA -0.039 54.881 54.840 0.133 0.000 1.056 25 L CB 0.832 43.045 42.059 0.257 0.000 1.437 25 L HN 0.944 nan 8.230 nan 0.000 0.514 26 E N 4.567 124.810 120.200 0.072 0.000 2.430 26 E HA 0.648 4.999 4.350 0.002 0.000 0.279 26 E C -3.167 173.455 176.600 0.038 0.000 1.003 26 E CA -1.913 54.517 56.400 0.051 0.000 0.801 26 E CB 2.599 32.320 29.700 0.036 0.000 1.313 26 E HN 0.178 nan 8.360 nan 0.000 0.459 27 P HA 0.489 nan 4.420 nan 0.000 0.278 27 P C -0.795 176.518 177.300 0.021 0.000 1.266 27 P CA -0.454 62.661 63.100 0.024 0.000 0.807 27 P CB 0.672 32.380 31.700 0.014 0.000 1.094 28 L N 0.111 121.351 121.223 0.030 0.000 2.393 28 L HA 0.382 4.723 4.340 0.002 0.000 0.260 28 L C 0.282 177.178 176.870 0.043 0.000 1.002 28 L CA -0.999 53.857 54.840 0.027 0.000 0.818 28 L CB 1.851 43.957 42.059 0.077 0.000 1.369 28 L HN 0.223 nan 8.230 nan 0.000 0.412 29 E N 0.836 121.048 120.200 0.020 0.000 2.410 29 E HA 0.098 4.450 4.350 0.002 0.000 0.255 29 E C -0.248 176.475 176.600 0.205 0.000 1.194 29 E CA -0.373 56.077 56.400 0.084 0.000 0.955 29 E CB 0.489 30.206 29.700 0.030 0.000 0.988 29 E HN 0.312 nan 8.360 nan 0.000 0.461 30 R N 0.166 120.769 120.500 0.173 0.000 2.614 30 R HA -0.035 4.306 4.340 0.002 0.000 0.335 30 R C 0.592 176.993 176.300 0.168 0.000 0.859 30 R CA 1.202 57.388 56.100 0.143 0.000 1.123 30 R CB -0.812 29.547 30.300 0.098 0.000 0.887 30 R HN 0.703 nan 8.270 nan 0.000 0.407 31 G N 4.192 113.067 108.800 0.125 0.000 2.372 31 G HA2 -0.291 3.670 3.960 0.002 0.000 0.297 31 G HA3 -0.291 3.670 3.960 0.002 0.000 0.297 31 G C 0.039 174.967 174.900 0.046 0.000 1.005 31 G CA 0.198 45.344 45.100 0.078 0.000 1.173 31 G HN 0.683 nan 8.290 nan 0.000 0.511 32 F N 0.014 119.995 119.950 0.053 0.000 2.678 32 F HA 0.269 4.799 4.527 0.004 0.000 0.291 32 F C 2.547 178.401 175.800 0.089 0.000 1.123 32 F CA 0.840 58.873 58.000 0.055 0.000 1.395 32 F CB 0.176 39.200 39.000 0.042 0.000 1.121 32 F HN 0.324 nan 8.300 nan 0.000 0.592 33 G N -0.176 108.779 108.800 0.259 0.000 2.564 33 G HA2 -0.141 3.820 3.960 0.002 0.000 0.217 33 G HA3 -0.141 3.820 3.960 0.002 0.000 0.217 33 G C 1.300 176.403 174.900 0.338 0.000 1.120 33 G CA 1.492 46.753 45.100 0.269 0.000 0.752 33 G HN 0.285 nan 8.290 nan 0.000 0.558 34 V N -0.498 119.542 119.914 0.209 0.000 2.806 34 V HA -0.019 4.102 4.120 0.002 0.000 0.239 34 V C 2.782 178.903 176.094 0.045 0.000 1.113 34 V CA 1.585 63.997 62.300 0.185 0.000 1.137 34 V CB -0.734 31.147 31.823 0.096 0.000 0.865 34 V HN 0.243 nan 8.190 nan 0.000 0.482 35 T N 1.068 115.581 114.554 -0.069 0.000 2.822 35 T HA -0.113 4.238 4.350 0.002 0.000 0.270 35 T C 1.657 176.346 174.700 -0.019 0.000 1.064 35 T CA 1.736 63.749 62.100 -0.145 0.000 1.131 35 T CB -0.164 68.419 68.868 -0.476 0.000 0.858 35 T HN 0.243 nan 8.240 nan 0.000 0.483 36 L N -0.582 120.678 121.223 0.063 0.000 2.488 36 L HA 0.313 4.654 4.340 0.002 0.000 0.186 36 L C 2.975 179.826 176.870 -0.033 0.000 1.124 36 L CA 0.616 55.490 54.840 0.057 0.000 0.838 36 L CB -1.089 41.049 42.059 0.133 0.000 1.107 36 L HN 0.270 nan 8.230 nan 0.000 0.494 37 G N 0.878 109.666 108.800 -0.019 0.000 2.766 37 G HA2 -0.436 3.525 3.960 0.002 0.000 0.222 37 G HA3 -0.436 3.525 3.960 0.002 0.000 0.222 37 G C 1.340 175.846 174.900 -0.656 0.000 1.225 37 G CA 1.584 46.511 45.100 -0.288 0.000 0.784 37 G HN 0.357 nan 8.290 nan 0.000 0.631 38 N N 1.349 119.642 118.700 -0.679 0.000 2.013 38 N HA -0.090 4.651 4.740 0.002 0.000 0.195 38 N C 0.087 175.446 175.510 -0.252 0.000 1.051 38 N CA 2.010 54.766 53.050 -0.490 0.000 0.851 38 N CB -1.054 37.313 38.487 -0.199 0.000 1.044 38 N HN 0.113 nan 8.380 nan 0.000 0.422 39 P HA -0.189 nan 4.420 nan 0.000 0.222 39 P C 1.696 178.937 177.300 -0.097 0.000 1.157 39 P CA 1.405 64.449 63.100 -0.094 0.000 0.905 39 P CB -0.124 31.540 31.700 -0.060 0.000 0.792 40 L N -1.565 119.587 121.223 -0.119 0.000 1.988 40 L HA -0.134 4.207 4.340 0.002 0.000 0.207 40 L C 2.780 179.587 176.870 -0.105 0.000 1.071 40 L CA 1.456 56.239 54.840 -0.096 0.000 0.744 40 L CB -0.869 41.137 42.059 -0.088 0.000 0.893 40 L HN -0.118 nan 8.230 nan 0.000 0.433 41 R N 0.653 121.048 120.500 -0.176 0.000 2.178 41 R HA -0.258 4.083 4.340 0.002 0.000 0.257 41 R C 2.348 178.609 176.300 -0.065 0.000 1.163 41 R CA 1.953 57.973 56.100 -0.134 0.000 0.981 41 R CB -0.126 30.025 30.300 -0.247 0.000 0.878 41 R HN 0.346 nan 8.270 nan 0.000 0.454 42 R N -0.205 120.252 120.500 -0.072 0.000 2.062 42 R HA -0.013 4.328 4.340 0.002 0.000 0.226 42 R C 2.401 178.691 176.300 -0.016 0.000 1.125 42 R CA 1.281 57.360 56.100 -0.035 0.000 0.966 42 R CB -0.245 30.032 30.300 -0.038 0.000 0.861 42 R HN 0.188 nan 8.270 nan 0.000 0.433 43 I N 1.422 121.978 120.570 -0.024 0.000 2.069 43 I HA -0.292 3.879 4.170 0.002 0.000 0.237 43 I C 2.343 178.467 176.117 0.012 0.000 1.053 43 I CA 1.665 62.963 61.300 -0.004 0.000 1.311 43 I CB -1.244 36.752 38.000 -0.007 0.000 1.030 43 I HN 0.133 nan 8.210 nan 0.000 0.398 44 L N 0.176 121.402 121.223 0.005 0.000 2.103 44 L HA -0.240 4.101 4.340 0.002 0.000 0.215 44 L C 2.564 179.458 176.870 0.041 0.000 1.080 44 L CA 1.494 56.348 54.840 0.023 0.000 0.764 44 L CB -0.786 41.289 42.059 0.026 0.000 0.890 44 L HN 0.229 nan 8.230 nan 0.000 0.435 45 L N -1.373 119.871 121.223 0.035 0.000 2.313 45 L HA -0.056 4.285 4.340 0.002 0.000 0.214 45 L C 2.012 178.909 176.870 0.045 0.000 1.119 45 L CA 1.136 56.000 54.840 0.040 0.000 0.809 45 L CB -0.187 41.889 42.059 0.028 0.000 0.933 45 L HN 0.467 nan 8.230 nan 0.000 0.449 46 S N -4.773 110.954 115.700 0.046 0.000 2.648 46 S HA 0.113 4.584 4.470 0.002 0.000 0.270 46 S C 1.244 175.886 174.600 0.070 0.000 1.080 46 S CA -0.231 58.005 58.200 0.060 0.000 1.159 46 S CB 0.540 63.769 63.200 0.049 0.000 1.091 46 S HN 0.069 nan 8.310 nan 0.000 0.605 47 S N 1.339 117.076 115.700 0.061 0.000 2.554 47 S HA 0.497 4.968 4.470 0.002 0.000 0.226 47 S C 0.121 174.757 174.600 0.059 0.000 0.980 47 S CA -0.439 57.802 58.200 0.067 0.000 0.939 47 S CB -0.018 63.225 63.200 0.072 0.000 0.832 47 S HN 0.476 nan 8.310 nan 0.000 0.486 48 I N 3.264 123.867 120.570 0.056 0.000 2.331 48 I HA 0.315 4.487 4.170 0.002 0.000 0.292 48 I C -2.689 173.454 176.117 0.043 0.000 0.998 48 I CA -2.638 58.689 61.300 0.044 0.000 1.267 48 I CB 1.315 39.341 38.000 0.044 0.000 1.386 48 I HN -0.146 nan 8.210 nan 0.000 0.476 49 P HA 0.172 nan 4.420 nan 0.000 0.271 49 P C -0.072 177.207 177.300 -0.036 0.000 1.220 49 P CA -0.019 63.060 63.100 -0.036 0.000 0.768 49 P CB 0.872 32.537 31.700 -0.058 0.000 0.848 50 G N 1.282 110.048 108.800 -0.055 0.000 3.176 50 G HA2 0.775 4.736 3.960 0.002 0.000 0.272 50 G HA3 0.775 4.736 3.960 0.002 0.000 0.272 50 G C -1.422 173.409 174.900 -0.115 0.000 1.349 50 G CA -0.719 44.374 45.100 -0.011 0.000 0.953 50 G HN 0.465 nan 8.290 nan 0.000 0.559 51 T N -2.653 111.888 114.554 -0.023 0.000 3.143 51 T HA 0.756 5.107 4.350 0.002 0.000 0.312 51 T C -0.564 174.187 174.700 0.084 0.000 0.986 51 T CA -0.112 61.918 62.100 -0.118 0.000 1.024 51 T CB 1.308 69.840 68.868 -0.560 0.000 1.030 51 T HN 1.703 nan 8.240 nan 0.000 0.448 52 A N 2.370 125.364 122.820 0.290 0.000 2.587 52 A HA 0.824 5.145 4.320 0.002 0.000 0.293 52 A C -0.279 177.394 177.584 0.147 0.000 1.087 52 A CA -0.969 51.168 52.037 0.168 0.000 0.692 52 A CB 1.361 20.400 19.000 0.064 0.000 1.291 52 A HN 0.905 nan 8.150 nan 0.000 0.407 53 V N 1.468 121.438 119.914 0.094 0.000 2.644 53 V HA 0.095 4.216 4.120 0.002 0.000 0.305 53 V C 1.178 177.313 176.094 0.068 0.000 1.053 53 V CA 1.548 63.904 62.300 0.093 0.000 1.186 53 V CB 0.573 32.453 31.823 0.095 0.000 0.895 53 V HN 1.058 nan 8.190 nan 0.000 0.490 54 T N 2.280 116.882 114.554 0.080 0.000 3.085 54 T HA 0.138 4.489 4.350 0.002 0.000 0.241 54 T C 0.543 175.360 174.700 0.195 0.000 0.988 54 T CA 0.742 62.878 62.100 0.060 0.000 1.117 54 T CB 0.556 69.421 68.868 -0.006 0.000 0.978 54 T HN 0.644 nan 8.240 nan 0.000 0.454 55 S N 0.456 116.244 115.700 0.148 0.000 2.541 55 S HA 0.685 5.156 4.470 0.002 0.000 0.271 55 S C -1.424 173.249 174.600 0.121 0.000 1.133 55 S CA -0.612 57.675 58.200 0.146 0.000 0.876 55 S CB 1.534 64.823 63.200 0.148 0.000 1.105 55 S HN 0.045 nan 8.310 nan 0.000 0.470 56 V N 3.506 123.489 119.914 0.116 0.000 3.019 56 V HA 0.700 4.821 4.120 0.002 0.000 0.317 56 V C -1.407 174.789 176.094 0.169 0.000 1.094 56 V CA -0.721 61.651 62.300 0.120 0.000 1.000 56 V CB 1.874 33.745 31.823 0.080 0.000 1.060 56 V HN 0.886 nan 8.190 nan 0.000 0.443 57 Y N 2.800 123.120 120.300 0.033 0.000 2.307 57 Y HA 0.621 5.172 4.550 0.002 0.000 0.323 57 Y C -1.066 174.850 175.900 0.027 0.000 1.100 57 Y CA -0.854 57.262 58.100 0.027 0.000 1.140 57 Y CB 0.816 39.291 38.460 0.024 0.000 1.159 57 Y HN 0.438 nan 8.280 nan 0.000 0.436 58 I N 5.121 125.373 120.570 -0.531 0.000 3.078 58 I HA 0.206 4.377 4.170 0.002 0.000 0.318 58 I C 1.393 177.027 176.117 -0.806 0.000 1.016 58 I CA -0.340 60.678 61.300 -0.471 0.000 1.130 58 I CB 1.316 39.169 38.000 -0.246 0.000 1.397 58 I HN 0.874 nan 8.210 nan 0.000 0.570 59 E N 1.827 121.780 120.200 -0.412 0.000 1.992 59 E HA -0.185 4.166 4.350 0.002 0.000 0.202 59 E C -0.140 176.320 176.600 -0.234 0.000 1.007 59 E CA 1.114 57.346 56.400 -0.281 0.000 0.857 59 E CB -0.130 29.506 29.700 -0.106 0.000 0.796 59 E HN 0.490 nan 8.360 nan 0.000 0.486 60 D N 0.996 121.315 120.400 -0.136 0.000 2.561 60 D HA 0.167 4.808 4.640 0.002 0.000 0.232 60 D C -0.639 175.611 176.300 -0.084 0.000 1.198 60 D CA 0.027 53.981 54.000 -0.077 0.000 0.826 60 D CB 0.789 41.566 40.800 -0.038 0.000 0.992 60 D HN -0.046 nan 8.370 nan 0.000 0.490 61 V N 1.479 121.309 119.914 -0.140 0.000 2.435 61 V HA 0.129 4.250 4.120 0.002 0.000 0.290 61 V C 1.144 177.197 176.094 -0.068 0.000 1.030 61 V CA -0.539 61.689 62.300 -0.120 0.000 0.881 61 V CB 1.882 33.611 31.823 -0.156 0.000 0.983 61 V HN -0.083 nan 8.190 nan 0.000 0.445 62 L N 3.866 125.082 121.223 -0.011 0.000 2.189 62 L HA 0.234 4.575 4.340 0.002 0.000 0.199 62 L C 1.025 177.988 176.870 0.155 0.000 1.074 62 L CA 1.131 56.032 54.840 0.102 0.000 0.783 62 L CB -0.709 41.463 42.059 0.189 0.000 0.955 62 L HN 0.858 nan 8.230 nan 0.000 0.460 63 H N -1.580 117.526 119.070 0.060 0.000 2.834 63 H HA 0.321 4.878 4.556 0.002 0.000 0.369 63 H C 0.149 175.501 175.328 0.039 0.000 1.174 63 H CA -0.702 55.400 56.048 0.089 0.000 1.165 63 H CB 1.288 31.154 29.762 0.173 0.000 1.820 63 H HN 0.132 nan 8.280 nan 0.000 0.558 64 E N 0.854 121.061 120.200 0.010 0.000 2.333 64 E HA -0.130 4.221 4.350 0.002 0.000 0.200 64 E C -0.281 176.004 176.600 -0.525 0.000 1.010 64 E CA 0.876 57.088 56.400 -0.312 0.000 0.841 64 E CB -0.057 29.361 29.700 -0.470 0.000 0.757 64 E HN 0.448 nan 8.360 nan 0.000 0.508 65 F N 0.127 120.070 119.950 -0.012 0.000 2.925 65 F HA 0.292 4.820 4.527 0.002 0.000 0.302 65 F C 0.316 176.011 175.800 -0.174 0.000 1.189 65 F CA -0.503 57.505 58.000 0.014 0.000 1.346 65 F CB 0.639 39.782 39.000 0.239 0.000 0.954 65 F HN -0.203 nan 8.300 nan 0.000 0.506 66 S N -0.739 114.800 115.700 -0.269 0.000 2.776 66 S HA 0.639 5.110 4.470 0.002 0.000 0.306 66 S C -0.153 174.384 174.600 -0.105 0.000 1.114 66 S CA -0.676 57.392 58.200 -0.220 0.000 0.973 66 S CB 1.955 64.951 63.200 -0.340 0.000 1.250 66 S HN 0.130 nan 8.310 nan 0.000 0.549 67 T N 1.143 115.653 114.554 -0.074 0.000 2.881 67 T HA 0.527 4.878 4.350 0.002 0.000 0.291 67 T C -1.036 173.637 174.700 -0.046 0.000 0.990 67 T CA -0.555 61.517 62.100 -0.047 0.000 0.976 67 T CB -0.026 68.831 68.868 -0.019 0.000 0.970 67 T HN 0.422 nan 8.240 nan 0.000 0.438 68 I N 7.294 127.836 120.570 -0.046 0.000 2.363 68 I HA 0.262 4.433 4.170 0.002 0.000 0.292 68 I C -2.030 174.071 176.117 -0.025 0.000 1.075 68 I CA -2.087 59.189 61.300 -0.040 0.000 1.333 68 I CB 0.919 38.893 38.000 -0.043 0.000 1.415 68 I HN 0.419 nan 8.210 nan 0.000 0.502 69 P HA 0.095 nan 4.420 nan 0.000 0.267 69 P C 0.674 177.967 177.300 -0.011 0.000 1.209 69 P CA 0.391 63.483 63.100 -0.012 0.000 0.763 69 P CB 0.696 32.391 31.700 -0.009 0.000 0.816 70 G N 1.504 110.300 108.800 -0.007 0.000 2.142 70 G HA2 -0.102 3.859 3.960 0.002 0.000 0.225 70 G HA3 -0.102 3.859 3.960 0.002 0.000 0.225 70 G C -0.295 174.603 174.900 -0.004 0.000 1.015 70 G CA -0.295 44.802 45.100 -0.005 0.000 0.716 70 G HN 0.528 nan 8.290 nan 0.000 0.508 71 V N 0.401 120.311 119.914 -0.006 0.000 2.663 71 V HA 0.315 4.436 4.120 0.002 0.000 0.286 71 V C 1.264 177.355 176.094 -0.006 0.000 1.085 71 V CA -0.116 62.182 62.300 -0.003 0.000 0.916 71 V CB 1.427 33.245 31.823 -0.009 0.000 1.039 71 V HN 0.348 nan 8.190 nan 0.000 0.453 72 K N 2.561 122.960 120.400 -0.003 0.000 2.044 72 K HA -0.130 4.191 4.320 0.002 0.000 0.210 72 K C 0.885 177.475 176.600 -0.016 0.000 1.049 72 K CA 1.482 57.763 56.287 -0.011 0.000 0.927 72 K CB 0.247 32.737 32.500 -0.015 0.000 0.713 72 K HN 0.753 nan 8.250 nan 0.000 0.443 73 E N 2.039 122.230 120.200 -0.015 0.000 2.492 73 E HA -0.085 4.266 4.350 0.002 0.000 0.266 73 E C -0.545 176.040 176.600 -0.025 0.000 1.047 73 E CA 0.663 57.050 56.400 -0.021 0.000 0.968 73 E CB 0.109 29.803 29.700 -0.010 0.000 0.960 73 E HN 0.257 nan 8.360 nan 0.000 0.452 74 D N -0.112 120.269 120.400 -0.031 0.000 2.193 74 D HA 0.129 4.770 4.640 0.002 0.000 0.249 74 D C 0.883 177.149 176.300 -0.057 0.000 1.034 74 D CA -0.537 53.441 54.000 -0.037 0.000 0.902 74 D CB 1.463 42.245 40.800 -0.029 0.000 1.182 74 D HN 0.050 nan 8.370 nan 0.000 0.436 75 V N 1.616 121.482 119.914 -0.080 0.000 3.186 75 V HA -0.133 3.988 4.120 0.002 0.000 0.270 75 V C 1.437 177.453 176.094 -0.130 0.000 1.149 75 V CA 1.081 63.317 62.300 -0.107 0.000 1.160 75 V CB -0.518 31.218 31.823 -0.145 0.000 0.758 75 V HN 0.481 nan 8.190 nan 0.000 0.516 76 V N -0.922 118.915 119.914 -0.127 0.000 3.644 76 V HA 0.087 4.208 4.120 0.002 0.000 0.267 76 V C 2.014 178.060 176.094 -0.080 0.000 1.277 76 V CA 0.783 62.996 62.300 -0.144 0.000 1.096 76 V CB 0.258 31.979 31.823 -0.171 0.000 0.828 76 V HN 0.580 nan 8.190 nan 0.000 0.446 77 E N 0.612 120.778 120.200 -0.057 0.000 2.318 77 E HA 0.034 4.385 4.350 0.002 0.000 0.193 77 E C 1.978 178.561 176.600 -0.029 0.000 0.998 77 E CA 0.534 56.911 56.400 -0.038 0.000 0.859 77 E CB 0.107 29.786 29.700 -0.035 0.000 0.812 77 E HN 0.610 nan 8.360 nan 0.000 0.492 78 I N 0.850 121.401 120.570 -0.031 0.000 2.235 78 I HA -0.156 4.015 4.170 0.002 0.000 0.241 78 I C 2.118 178.232 176.117 -0.005 0.000 1.085 78 I CA 0.601 61.894 61.300 -0.013 0.000 1.378 78 I CB -0.300 37.690 38.000 -0.016 0.000 1.076 78 I HN 0.222 nan 8.210 nan 0.000 0.415 79 I N -0.608 119.950 120.570 -0.019 0.000 2.850 79 I HA -0.184 3.987 4.170 0.002 0.000 0.266 79 I C 2.022 178.139 176.117 -0.000 0.000 1.257 79 I CA 1.501 62.798 61.300 -0.004 0.000 1.465 79 I CB -0.796 37.188 38.000 -0.027 0.000 1.091 79 I HN 0.127 nan 8.210 nan 0.000 0.467 80 L N 0.542 121.758 121.223 -0.012 0.000 2.446 80 L HA 0.151 4.492 4.340 0.002 0.000 0.219 80 L C 1.743 178.614 176.870 0.001 0.000 1.116 80 L CA 1.284 56.118 54.840 -0.008 0.000 0.844 80 L CB -0.747 41.301 42.059 -0.019 0.000 0.970 80 L HN 0.193 nan 8.230 nan 0.000 0.457 81 N N -1.474 117.229 118.700 0.006 0.000 2.415 81 N HA 0.069 4.810 4.740 0.002 0.000 0.176 81 N C 1.577 177.103 175.510 0.026 0.000 1.042 81 N CA 0.633 53.692 53.050 0.015 0.000 0.902 81 N CB 0.051 38.551 38.487 0.021 0.000 0.986 81 N HN 0.247 nan 8.380 nan 0.000 0.447 82 L N 0.195 121.441 121.223 0.039 0.000 2.313 82 L HA 0.063 4.405 4.340 0.002 0.000 0.214 82 L C 1.534 178.439 176.870 0.059 0.000 1.119 82 L CA 0.669 55.550 54.840 0.068 0.000 0.809 82 L CB -0.120 41.999 42.059 0.099 0.000 0.933 82 L HN 0.035 nan 8.230 nan 0.000 0.449 83 K N 0.270 120.693 120.400 0.038 0.000 2.585 83 K HA -0.151 4.170 4.320 0.002 0.000 0.194 83 K C 0.853 177.465 176.600 0.021 0.000 1.037 83 K CA 0.672 56.975 56.287 0.027 0.000 0.964 83 K CB 0.076 32.586 32.500 0.016 0.000 0.787 83 K HN 0.093 nan 8.250 nan 0.000 0.488 84 E N 0.547 120.763 120.200 0.026 0.000 2.569 84 E HA 0.079 4.430 4.350 0.002 0.000 0.205 84 E C -1.265 175.356 176.600 0.035 0.000 1.006 84 E CA -0.188 56.225 56.400 0.022 0.000 0.985 84 E CB 0.424 30.133 29.700 0.014 0.000 1.060 84 E HN -0.022 nan 8.360 nan 0.000 0.460 85 L N 1.143 122.398 121.223 0.054 0.000 2.257 85 L HA 0.372 4.713 4.340 0.002 0.000 0.290 85 L C -0.889 176.024 176.870 0.072 0.000 1.044 85 L CA -0.723 54.163 54.840 0.077 0.000 0.810 85 L CB 1.371 43.508 42.059 0.131 0.000 1.193 85 L HN -0.087 nan 8.230 nan 0.000 0.425 86 V N 7.605 127.558 119.914 0.064 0.000 2.318 86 V HA 0.566 4.687 4.120 0.002 0.000 0.271 86 V C -0.467 175.659 176.094 0.054 0.000 1.030 86 V CA -0.300 62.029 62.300 0.049 0.000 0.844 86 V CB 1.428 33.278 31.823 0.044 0.000 1.015 86 V HN 0.677 nan 8.190 nan 0.000 0.460 87 V N 5.156 125.085 119.914 0.024 0.000 2.630 87 V HA 0.744 4.865 4.120 0.002 0.000 0.305 87 V C -0.229 175.842 176.094 -0.039 0.000 1.046 87 V CA -0.936 61.383 62.300 0.032 0.000 0.934 87 V CB 1.762 33.619 31.823 0.057 0.000 1.003 87 V HN 0.936 nan 8.190 nan 0.000 0.451 88 R N 4.033 124.562 120.500 0.048 0.000 2.358 88 R HA 0.392 4.733 4.340 0.002 0.000 0.309 88 R C -1.412 175.007 176.300 0.199 0.000 1.026 88 R CA -0.561 55.568 56.100 0.049 0.000 0.909 88 R CB 0.682 31.021 30.300 0.064 0.000 1.153 88 R HN 0.729 nan 8.270 nan 0.000 0.515 89 F N 3.256 123.218 119.950 0.020 0.000 2.490 89 F HA 0.085 4.613 4.527 0.002 0.000 0.336 89 F C 1.650 177.455 175.800 0.010 0.000 1.178 89 F CA -0.488 57.517 58.000 0.009 0.000 1.301 89 F CB 0.579 39.577 39.000 -0.004 0.000 1.175 89 F HN 0.469 nan 8.300 nan 0.000 0.593 90 L N 0.376 121.715 121.223 0.194 0.000 2.515 90 L HA 0.158 4.500 4.340 0.002 0.000 0.223 90 L C 0.067 176.981 176.870 0.073 0.000 1.079 90 L CA 0.285 55.186 54.840 0.103 0.000 0.857 90 L CB -0.018 42.078 42.059 0.061 0.000 1.050 90 L HN 0.591 nan 8.230 nan 0.000 0.476 91 N N -1.710 117.026 118.700 0.060 0.000 2.598 91 N HA 0.256 4.997 4.740 0.002 0.000 0.263 91 N C -2.308 173.217 175.510 0.025 0.000 1.254 91 N CA -1.097 51.973 53.050 0.034 0.000 0.863 91 N CB 1.836 40.326 38.487 0.004 0.000 1.586 91 N HN -0.383 nan 8.380 nan 0.000 0.491 92 P HA -0.192 nan 4.420 nan 0.000 0.220 92 P C 0.595 177.885 177.300 -0.017 0.000 1.155 92 P CA 1.297 64.407 63.100 0.017 0.000 0.880 92 P CB 0.091 31.796 31.700 0.008 0.000 0.790 93 S N -1.413 114.263 115.700 -0.040 0.000 2.977 93 S HA -0.050 4.421 4.470 0.002 0.000 0.241 93 S C 0.391 174.916 174.600 -0.125 0.000 0.994 93 S CA 0.266 58.426 58.200 -0.066 0.000 1.054 93 S CB -1.295 61.870 63.200 -0.060 0.000 0.818 93 S HN -0.103 nan 8.310 nan 0.000 0.534 94 L N 1.500 122.626 121.223 -0.162 0.000 2.804 94 L HA 0.358 4.699 4.340 0.002 0.000 0.294 94 L C 0.866 177.599 176.870 -0.230 0.000 1.355 94 L CA -0.104 54.527 54.840 -0.348 0.000 0.749 94 L CB 0.801 42.403 42.059 -0.762 0.000 1.103 94 L HN 0.088 nan 8.230 nan 0.000 0.542 95 Q N -0.989 118.775 119.800 -0.059 0.000 2.376 95 Q HA -0.046 4.295 4.340 0.002 0.000 0.211 95 Q C 0.911 176.967 176.000 0.093 0.000 0.986 95 Q CA 1.348 57.176 55.803 0.043 0.000 0.886 95 Q CB -0.160 28.580 28.738 0.004 0.000 0.927 95 Q HN 0.461 nan 8.270 nan 0.000 0.457 96 T N -2.250 112.286 114.554 -0.030 0.000 3.012 96 T HA 0.591 4.942 4.350 0.002 0.000 0.330 96 T C -1.515 173.099 174.700 -0.143 0.000 1.321 96 T CA -0.830 61.276 62.100 0.009 0.000 1.067 96 T CB 1.353 70.237 68.868 0.025 0.000 1.235 96 T HN -0.130 nan 8.240 nan 0.000 0.479 97 V N 2.502 122.375 119.914 -0.067 0.000 3.114 97 V HA 0.801 4.922 4.120 0.002 0.000 0.308 97 V C -0.296 175.781 176.094 -0.028 0.000 1.168 97 V CA -0.818 61.410 62.300 -0.121 0.000 1.015 97 V CB 2.680 34.383 31.823 -0.200 0.000 1.050 97 V HN 1.118 nan 8.190 nan 0.000 0.433 98 T N 3.659 118.176 114.554 -0.062 0.000 2.861 98 T HA 0.740 5.091 4.350 0.002 0.000 0.287 98 T C -1.150 173.471 174.700 -0.131 0.000 1.003 98 T CA -0.388 61.671 62.100 -0.069 0.000 0.977 98 T CB 1.393 70.229 68.868 -0.054 0.000 0.996 98 T HN 0.242 nan 8.240 nan 0.000 0.448 99 L N 3.354 124.436 121.223 -0.235 0.000 2.329 99 L HA 0.699 5.040 4.340 0.002 0.000 0.279 99 L C -0.597 176.005 176.870 -0.447 0.000 1.014 99 L CA -0.495 54.077 54.840 -0.446 0.000 0.814 99 L CB 1.104 42.649 42.059 -0.856 0.000 1.257 99 L HN 0.477 nan 8.230 nan 0.000 0.424 100 L N 3.242 124.288 121.223 -0.295 0.000 2.286 100 L HA 0.846 5.187 4.340 0.002 0.000 0.265 100 L C -0.457 176.464 176.870 0.084 0.000 1.012 100 L CA -0.497 54.291 54.840 -0.087 0.000 0.818 100 L CB 1.880 43.933 42.059 -0.010 0.000 1.337 100 L HN 0.558 nan 8.230 nan 0.000 0.438 101 L N 0.268 121.594 121.223 0.171 0.000 2.999 101 L HA 0.646 4.987 4.340 0.002 0.000 0.274 101 L C -1.937 175.011 176.870 0.130 0.000 1.044 101 L CA -0.605 54.373 54.840 0.229 0.000 0.943 101 L CB 1.966 44.264 42.059 0.397 0.000 1.522 101 L HN 0.633 nan 8.230 nan 0.000 0.400 102 K N 1.735 122.191 120.400 0.093 0.000 2.554 102 K HA 0.660 4.982 4.320 0.002 0.000 0.292 102 K C -2.209 174.413 176.600 0.036 0.000 1.117 102 K CA 0.224 56.544 56.287 0.056 0.000 1.080 102 K CB 1.111 33.642 32.500 0.052 0.000 1.401 102 K HN 0.967 nan 8.250 nan 0.000 0.437 103 A N 3.457 126.289 122.820 0.020 0.000 2.532 103 A HA 0.888 5.209 4.320 0.002 0.000 0.290 103 A C -1.284 176.302 177.584 0.003 0.000 1.143 103 A CA -0.597 51.444 52.037 0.006 0.000 0.728 103 A CB 1.614 20.609 19.000 -0.009 0.000 1.317 103 A HN 0.695 nan 8.150 nan 0.000 0.414 104 E N -0.900 119.299 120.200 -0.001 0.000 2.460 104 E HA 0.553 4.904 4.350 0.002 0.000 0.277 104 E C 0.252 176.850 176.600 -0.002 0.000 1.010 104 E CA -0.560 55.840 56.400 -0.000 0.000 0.838 104 E CB 1.629 31.331 29.700 0.003 0.000 1.448 104 E HN 1.787 nan 8.360 nan 0.000 0.462 105 G N 0.940 109.740 108.800 -0.001 0.000 2.681 105 G HA2 -0.239 3.722 3.960 0.002 0.000 0.320 105 G HA3 -0.239 3.722 3.960 0.002 0.000 0.320 105 G C -2.369 172.530 174.900 -0.002 0.000 1.339 105 G CA -0.770 44.330 45.100 -0.001 0.000 0.916 105 G HN 0.360 nan 8.290 nan 0.000 0.559 106 P HA 0.227 nan 4.420 nan 0.000 0.247 106 P C -0.056 177.241 177.300 -0.004 0.000 1.147 106 P CA 1.209 64.309 63.100 0.000 0.000 0.964 106 P CB 0.056 31.756 31.700 0.001 0.000 0.944 107 K N 2.237 122.632 120.400 -0.007 0.000 2.578 107 K HA 0.228 4.549 4.320 0.002 0.000 0.269 107 K C -1.179 175.402 176.600 -0.031 0.000 0.941 107 K CA -0.597 55.678 56.287 -0.021 0.000 0.847 107 K CB 1.623 34.108 32.500 -0.026 0.000 1.397 107 K HN 0.098 nan 8.250 nan 0.000 0.422 108 E N 2.815 122.977 120.200 -0.064 0.000 2.042 108 E HA 0.161 4.512 4.350 0.002 0.000 0.260 108 E C -0.534 175.918 176.600 -0.246 0.000 0.975 108 E CA -0.727 55.590 56.400 -0.137 0.000 0.799 108 E CB 1.351 30.968 29.700 -0.137 0.000 1.131 108 E HN 0.254 nan 8.360 nan 0.000 0.423 109 V N 3.776 123.568 119.914 -0.203 0.000 2.625 109 V HA -0.130 3.991 4.120 0.002 0.000 0.305 109 V C 0.539 176.434 176.094 -0.332 0.000 1.055 109 V CA 0.843 63.016 62.300 -0.211 0.000 1.209 109 V CB -0.233 31.500 31.823 -0.149 0.000 0.877 109 V HN 0.585 nan 8.190 nan 0.000 0.489 110 K N 2.917 123.144 120.400 -0.289 0.000 2.372 110 K HA 0.737 5.058 4.320 0.002 0.000 0.251 110 K C 1.162 177.570 176.600 -0.321 0.000 1.055 110 K CA -0.352 55.760 56.287 -0.292 0.000 0.879 110 K CB 1.766 34.134 32.500 -0.220 0.000 1.384 110 K HN 0.439 nan 8.250 nan 0.000 0.465 111 A N 1.230 123.887 122.820 -0.272 0.000 1.851 111 A HA -0.221 4.100 4.320 0.002 0.000 0.216 111 A C 1.988 179.462 177.584 -0.183 0.000 1.195 111 A CA 2.057 53.915 52.037 -0.298 0.000 0.622 111 A CB -0.868 18.059 19.000 -0.123 0.000 0.831 111 A HN 0.870 nan 8.150 nan 0.000 0.444 112 R N -0.076 120.372 120.500 -0.087 0.000 2.165 112 R HA -0.228 4.113 4.340 0.002 0.000 0.254 112 R C 0.945 177.241 176.300 -0.006 0.000 1.153 112 R CA 1.866 57.953 56.100 -0.022 0.000 0.971 112 R CB -1.287 28.997 30.300 -0.025 0.000 0.878 112 R HN 0.427 nan 8.270 nan 0.000 0.449 113 D N 0.323 120.682 120.400 -0.069 0.000 2.411 113 D HA -0.076 4.565 4.640 0.002 0.000 0.226 113 D C -0.107 176.249 176.300 0.093 0.000 0.988 113 D CA 0.697 54.680 54.000 -0.029 0.000 0.938 113 D CB -0.181 40.565 40.800 -0.090 0.000 0.883 113 D HN 0.264 nan 8.370 nan 0.000 0.525 114 F N 1.490 121.444 119.950 0.007 0.000 2.438 114 F HA 0.097 4.625 4.527 0.002 0.000 0.360 114 F C 0.499 176.310 175.800 0.018 0.000 1.118 114 F CA -1.509 56.501 58.000 0.017 0.000 1.164 114 F CB 0.636 39.652 39.000 0.026 0.000 1.131 114 F HN -0.209 nan 8.300 nan 0.000 0.527 115 L N 5.682 127.031 121.223 0.210 0.000 2.654 115 L HA 0.241 4.582 4.340 0.002 0.000 0.271 115 L C -2.454 174.458 176.870 0.070 0.000 1.169 115 L CA -1.657 53.245 54.840 0.104 0.000 0.947 115 L CB -1.335 40.765 42.059 0.068 0.000 1.232 115 L HN 0.299 nan 8.230 nan 0.000 0.486 116 P HA 0.021 nan 4.420 nan 0.000 0.272 116 P C -0.492 176.821 177.300 0.023 0.000 1.194 116 P CA 0.139 63.271 63.100 0.053 0.000 0.777 116 P CB 0.433 32.161 31.700 0.047 0.000 0.814 117 V N -0.164 119.762 119.914 0.019 0.000 3.114 117 V HA 0.504 4.625 4.120 0.002 0.000 0.308 117 V C 0.957 177.050 176.094 -0.002 0.000 1.168 117 V CA -0.229 62.069 62.300 -0.004 0.000 1.015 117 V CB 1.290 33.098 31.823 -0.024 0.000 1.050 117 V HN 0.715 nan 8.190 nan 0.000 0.433 118 A N 1.710 124.518 122.820 -0.019 0.000 2.365 118 A HA -0.209 4.113 4.320 0.002 0.000 0.201 118 A C 1.198 178.776 177.584 -0.010 0.000 1.169 118 A CA 2.518 54.543 52.037 -0.019 0.000 0.869 118 A CB -0.891 18.087 19.000 -0.037 0.000 0.810 118 A HN 0.978 nan 8.150 nan 0.000 0.540 119 D N -0.796 119.585 120.400 -0.032 0.000 2.348 119 D HA 0.279 4.920 4.640 0.002 0.000 0.248 119 D C -0.245 176.078 176.300 0.038 0.000 1.142 119 D CA 0.251 54.244 54.000 -0.012 0.000 0.904 119 D CB -0.298 40.469 40.800 -0.054 0.000 0.901 119 D HN 0.133 nan 8.370 nan 0.000 0.523 120 V N 0.460 120.405 119.914 0.051 0.000 2.495 120 V HA 0.357 4.478 4.120 0.002 0.000 0.298 120 V C -0.044 176.118 176.094 0.113 0.000 1.031 120 V CA -1.095 61.283 62.300 0.129 0.000 0.871 120 V CB 2.178 34.082 31.823 0.135 0.000 0.988 120 V HN -0.001 nan 8.190 nan 0.000 0.432 121 E N 4.177 124.455 120.200 0.130 0.000 2.199 121 E HA 0.514 4.866 4.350 0.002 0.000 0.265 121 E C -1.300 175.364 176.600 0.107 0.000 0.882 121 E CA -0.712 55.749 56.400 0.102 0.000 0.759 121 E CB 1.730 31.479 29.700 0.083 0.000 1.148 121 E HN 0.711 nan 8.360 nan 0.000 0.412 122 I N 6.477 127.111 120.570 0.106 0.000 2.269 122 I HA 0.033 4.205 4.170 0.002 0.000 0.293 122 I C 1.198 177.361 176.117 0.077 0.000 1.106 122 I CA -0.493 60.872 61.300 0.109 0.000 1.248 122 I CB 0.755 38.840 38.000 0.141 0.000 1.444 122 I HN 0.675 nan 8.210 nan 0.000 0.497 123 M N 3.076 122.717 119.600 0.068 0.000 2.446 123 M HA -0.123 4.359 4.480 0.002 0.000 0.263 123 M C 1.272 177.599 176.300 0.046 0.000 1.066 123 M CA 1.187 56.520 55.300 0.054 0.000 1.087 123 M CB -1.021 31.610 32.600 0.053 0.000 1.406 123 M HN 0.471 nan 8.290 nan 0.000 0.459 124 N N 0.499 119.227 118.700 0.048 0.000 2.320 124 N HA 0.100 4.841 4.740 0.002 0.000 0.237 124 N C -1.757 173.762 175.510 0.014 0.000 1.129 124 N CA -1.354 51.716 53.050 0.032 0.000 0.854 124 N CB 0.061 38.569 38.487 0.036 0.000 1.083 124 N HN 0.054 nan 8.380 nan 0.000 0.504 125 P HA -0.173 nan 4.420 nan 0.000 0.221 125 P C 0.613 177.895 177.300 -0.029 0.000 1.153 125 P CA 1.457 64.557 63.100 -0.001 0.000 0.858 125 P CB 0.290 31.997 31.700 0.011 0.000 0.783 126 D N -2.127 118.261 120.400 -0.021 0.000 2.389 126 D HA 0.051 4.692 4.640 0.002 0.000 0.206 126 D C 0.379 176.658 176.300 -0.036 0.000 1.055 126 D CA -0.285 53.696 54.000 -0.033 0.000 0.856 126 D CB -0.355 40.437 40.800 -0.014 0.000 0.957 126 D HN 0.020 nan 8.370 nan 0.000 0.509 127 L N 0.686 121.895 121.223 -0.024 0.000 2.540 127 L HA 0.206 4.547 4.340 0.002 0.000 0.276 127 L C 0.240 177.098 176.870 -0.020 0.000 1.212 127 L CA -0.141 54.697 54.840 -0.004 0.000 0.893 127 L CB 0.244 42.303 42.059 0.001 0.000 1.138 127 L HN -0.030 nan 8.230 nan 0.000 0.491 128 H N 3.083 122.123 119.070 -0.051 0.000 2.929 128 H HA 0.126 4.684 4.556 0.002 0.000 0.358 128 H C 0.625 175.908 175.328 -0.075 0.000 1.111 128 H CA 0.750 56.762 56.048 -0.059 0.000 1.409 128 H CB 0.744 30.479 29.762 -0.044 0.000 1.373 128 H HN 0.714 nan 8.280 nan 0.000 0.610 129 I N 1.038 121.590 120.570 -0.031 0.000 4.046 129 I HA 0.371 4.542 4.170 0.002 0.000 0.285 129 I C 0.364 176.564 176.117 0.138 0.000 1.183 129 I CA 0.905 62.208 61.300 0.005 0.000 1.337 129 I CB -0.357 37.550 38.000 -0.156 0.000 1.478 129 I HN 0.612 nan 8.210 nan 0.000 0.452 130 A N 0.771 123.695 122.820 0.173 0.000 2.567 130 A HA 0.580 4.901 4.320 0.002 0.000 0.291 130 A C -0.662 177.080 177.584 0.264 0.000 1.048 130 A CA -0.174 51.979 52.037 0.195 0.000 0.661 130 A CB 0.783 19.816 19.000 0.055 0.000 1.288 130 A HN 0.119 nan 8.150 nan 0.000 0.424 131 T N -0.359 114.316 114.554 0.200 0.000 2.770 131 T HA 0.683 5.034 4.350 0.002 0.000 0.283 131 T C -0.862 173.873 174.700 0.058 0.000 0.988 131 T CA -0.437 61.755 62.100 0.154 0.000 0.957 131 T CB 0.553 69.483 68.868 0.104 0.000 0.930 131 T HN 0.548 nan 8.240 nan 0.000 0.443 132 L N 3.395 124.639 121.223 0.035 0.000 2.346 132 L HA 0.536 4.877 4.340 0.002 0.000 0.276 132 L C 0.450 177.326 176.870 0.010 0.000 1.006 132 L CA -0.515 54.333 54.840 0.014 0.000 0.817 132 L CB 1.906 43.966 42.059 0.002 0.000 1.272 132 L HN 0.889 nan 8.230 nan 0.000 0.421 133 E N 1.850 122.054 120.200 0.007 0.000 2.446 133 E HA 0.438 4.789 4.350 0.002 0.000 0.251 133 E C -0.986 175.615 176.600 0.002 0.000 1.087 133 E CA -0.955 55.448 56.400 0.005 0.000 0.937 133 E CB 0.694 30.396 29.700 0.003 0.000 1.254 133 E HN 0.437 nan 8.360 nan 0.000 0.479 134 E N -0.024 120.177 120.200 0.002 0.000 2.415 134 E HA 0.165 4.516 4.350 0.002 0.000 0.262 134 E C 0.639 177.240 176.600 0.001 0.000 1.038 134 E CA 0.437 56.838 56.400 0.001 0.000 0.921 134 E CB 0.168 29.869 29.700 0.002 0.000 0.950 134 E HN 0.914 nan 8.360 nan 0.000 0.438 135 G N 1.832 110.633 108.800 0.001 0.000 2.305 135 G HA2 -0.211 3.750 3.960 0.002 0.000 0.287 135 G HA3 -0.211 3.750 3.960 0.002 0.000 0.287 135 G C 0.359 175.259 174.900 -0.000 0.000 1.036 135 G CA 0.234 45.334 45.100 0.001 0.000 0.887 135 G HN 0.824 nan 8.290 nan 0.000 0.505 136 G N -0.527 108.273 108.800 -0.001 0.000 2.544 136 G HA2 0.670 4.631 3.960 0.002 0.000 0.313 136 G HA3 0.670 4.631 3.960 0.002 0.000 0.313 136 G C -0.207 174.691 174.900 -0.003 0.000 1.316 136 G CA -0.844 44.255 45.100 -0.003 0.000 0.944 136 G HN 0.287 nan 8.290 nan 0.000 0.489 137 R N 1.098 121.594 120.500 -0.006 0.000 2.532 137 R HA 0.626 4.967 4.340 0.002 0.000 0.295 137 R C -1.295 174.998 176.300 -0.011 0.000 0.968 137 R CA -1.104 54.993 56.100 -0.006 0.000 0.916 137 R CB 1.987 32.284 30.300 -0.005 0.000 1.124 137 R HN 0.455 nan 8.270 nan 0.000 0.463 138 L N 2.616 123.834 121.223 -0.007 0.000 2.628 138 L HA 0.337 4.678 4.340 0.002 0.000 0.258 138 L C -1.656 175.218 176.870 0.005 0.000 1.027 138 L CA -0.344 54.490 54.840 -0.010 0.000 0.910 138 L CB 1.049 43.103 42.059 -0.009 0.000 1.157 138 L HN 0.572 nan 8.230 nan 0.000 0.452 139 N N 5.384 124.084 118.700 -0.000 0.000 2.483 139 N HA 0.781 5.522 4.740 0.002 0.000 0.267 139 N C -0.730 174.790 175.510 0.016 0.000 0.998 139 N CA -0.504 52.562 53.050 0.027 0.000 0.918 139 N CB 1.049 39.555 38.487 0.032 0.000 1.215 139 N HN 0.688 nan 8.380 nan 0.000 0.500 140 M N 0.238 119.875 119.600 0.062 0.000 2.788 140 M HA 0.674 5.155 4.480 0.002 0.000 0.291 140 M C -1.215 175.168 176.300 0.139 0.000 1.213 140 M CA -0.660 54.679 55.300 0.066 0.000 0.768 140 M CB 2.104 34.741 32.600 0.062 0.000 1.766 140 M HN 0.174 nan 8.290 nan 0.000 0.460 141 E N 1.314 121.616 120.200 0.169 0.000 2.263 141 E HA 0.525 4.876 4.350 0.002 0.000 0.268 141 E C -1.530 175.132 176.600 0.103 0.000 0.884 141 E CA -0.971 55.514 56.400 0.142 0.000 0.766 141 E CB 3.059 32.894 29.700 0.225 0.000 1.196 141 E HN 0.632 nan 8.360 nan 0.000 0.416 142 V N 0.788 120.703 119.914 0.002 0.000 2.376 142 V HA 0.526 4.647 4.120 0.002 0.000 0.287 142 V C -0.300 175.786 176.094 -0.012 0.000 1.015 142 V CA -1.005 61.308 62.300 0.021 0.000 0.834 142 V CB 1.331 33.184 31.823 0.050 0.000 1.001 142 V HN 0.629 nan 8.190 nan 0.000 0.428 143 R N 3.886 124.411 120.500 0.043 0.000 2.248 143 R HA 0.653 4.995 4.340 0.002 0.000 0.328 143 R C -0.654 175.694 176.300 0.080 0.000 1.067 143 R CA -0.232 55.896 56.100 0.047 0.000 0.924 143 R CB 1.227 31.562 30.300 0.059 0.000 1.013 143 R HN 0.758 nan 8.270 nan 0.000 0.454 144 V N 3.655 123.632 119.914 0.105 0.000 3.262 144 V HA 0.428 4.549 4.120 0.002 0.000 0.313 144 V C -0.191 176.037 176.094 0.223 0.000 1.070 144 V CA -0.364 62.037 62.300 0.167 0.000 1.049 144 V CB 1.924 33.882 31.823 0.225 0.000 1.157 144 V HN 0.864 nan 8.190 nan 0.000 0.454 145 D N -0.518 120.016 120.400 0.223 0.000 2.639 145 D HA 0.415 5.056 4.640 0.002 0.000 0.271 145 D C -1.205 175.094 176.300 -0.001 0.000 1.254 145 D CA -0.686 53.432 54.000 0.197 0.000 0.810 145 D CB 1.487 42.379 40.800 0.152 0.000 1.351 145 D HN 0.437 nan 8.370 nan 0.000 0.427 146 R N 1.164 121.629 120.500 -0.059 0.000 2.343 146 R HA 0.816 5.158 4.340 0.002 0.000 0.320 146 R C -0.727 175.194 176.300 -0.632 0.000 0.956 146 R CA -0.375 55.547 56.100 -0.296 0.000 0.836 146 R CB 0.819 31.128 30.300 0.015 0.000 1.151 146 R HN 0.597 nan 8.270 nan 0.000 0.450 147 G N 1.304 109.326 108.800 -1.297 0.000 2.731 147 G HA2 0.550 4.511 3.960 0.002 0.000 0.309 147 G HA3 0.550 4.511 3.960 0.002 0.000 0.309 147 G C -1.749 172.591 174.900 -0.933 0.000 1.273 147 G CA -0.312 43.891 45.100 -1.496 0.000 0.798 147 G HN 0.389 nan 8.290 nan 0.000 0.509 148 V N -0.260 119.534 119.914 -0.200 0.000 2.851 148 V HA 0.830 4.951 4.120 0.002 0.000 0.307 148 V C 0.873 177.219 176.094 0.420 0.000 1.129 148 V CA 0.459 62.872 62.300 0.188 0.000 0.932 148 V CB 0.664 32.525 31.823 0.062 0.000 1.024 148 V HN 2.544 nan 8.190 nan 0.000 0.426 149 G N 2.779 111.782 108.800 0.339 0.000 2.496 149 G HA2 -0.162 3.799 3.960 0.002 0.000 0.243 149 G HA3 -0.162 3.799 3.960 0.002 0.000 0.243 149 G C -1.122 173.910 174.900 0.220 0.000 1.176 149 G CA 0.618 45.863 45.100 0.242 0.000 0.940 149 G HN 1.917 nan 8.290 nan 0.000 0.573 150 Y N 0.014 120.324 120.300 0.015 0.000 2.373 150 Y HA 0.663 5.214 4.550 0.002 0.000 0.336 150 Y C -0.690 175.187 175.900 -0.039 0.000 0.979 150 Y CA -1.175 56.884 58.100 -0.069 0.000 1.080 150 Y CB 2.035 40.473 38.460 -0.038 0.000 1.190 150 Y HN 0.792 nan 8.280 nan 0.000 0.446 151 V N 9.137 128.788 119.914 -0.438 0.000 2.447 151 V HA 0.390 4.511 4.120 0.002 0.000 0.292 151 V C -2.378 173.486 176.094 -0.382 0.000 1.021 151 V CA -2.076 60.006 62.300 -0.363 0.000 0.850 151 V CB 1.774 33.551 31.823 -0.077 0.000 1.005 151 V HN 0.694 nan 8.190 nan 0.000 0.426 152 P HA 0.076 nan 4.420 nan 0.000 0.266 152 P C 0.689 177.909 177.300 -0.133 0.000 1.195 152 P CA 0.154 63.080 63.100 -0.290 0.000 0.768 152 P CB 0.864 32.421 31.700 -0.237 0.000 0.838 153 A N 3.276 126.014 122.820 -0.137 0.000 2.178 153 A HA -0.171 4.150 4.320 0.002 0.000 0.218 153 A C 1.460 178.816 177.584 -0.379 0.000 1.157 153 A CA 1.409 53.207 52.037 -0.398 0.000 0.689 153 A CB -0.810 18.082 19.000 -0.181 0.000 0.787 153 A HN 0.563 nan 8.150 nan 0.000 0.465 154 E N -0.548 119.539 120.200 -0.190 0.000 2.481 154 E HA 0.011 4.362 4.350 0.002 0.000 0.195 154 E C 1.728 178.256 176.600 -0.120 0.000 1.047 154 E CA 0.863 57.188 56.400 -0.124 0.000 0.867 154 E CB 0.032 29.693 29.700 -0.065 0.000 0.858 154 E HN 0.647 nan 8.360 nan 0.000 0.513 155 K N -0.215 120.103 120.400 -0.137 0.000 2.244 155 K HA -0.001 4.320 4.320 0.002 0.000 0.200 155 K C 1.888 178.485 176.600 -0.005 0.000 1.052 155 K CA 0.652 56.905 56.287 -0.056 0.000 0.980 155 K CB 0.247 32.728 32.500 -0.032 0.000 0.838 155 K HN 0.323 nan 8.250 nan 0.000 0.481 156 H N -1.563 117.498 119.070 -0.016 0.000 2.476 156 H HA 0.151 4.708 4.556 0.002 0.000 0.292 156 H C 0.692 176.029 175.328 0.015 0.000 1.019 156 H CA 0.758 56.811 56.048 0.009 0.000 1.330 156 H CB -0.492 29.287 29.762 0.029 0.000 1.451 156 H HN 0.174 nan 8.280 nan 0.000 0.535 157 G N 3.891 112.482 108.800 -0.347 0.000 2.144 157 G HA2 -0.235 3.726 3.960 0.002 0.000 0.251 157 G HA3 -0.235 3.726 3.960 0.002 0.000 0.251 157 G C -0.028 174.876 174.900 0.007 0.000 0.780 157 G CA 0.403 45.405 45.100 -0.164 0.000 1.183 157 G HN 0.340 nan 8.290 nan 0.000 0.345 158 I N 0.654 121.285 120.570 0.101 0.000 2.662 158 I HA 0.244 4.415 4.170 0.002 0.000 0.291 158 I C 0.933 177.093 176.117 0.072 0.000 1.046 158 I CA -0.341 61.030 61.300 0.120 0.000 1.361 158 I CB 1.376 39.482 38.000 0.176 0.000 1.429 158 I HN 0.325 nan 8.210 nan 0.000 0.558 159 K N 3.563 123.995 120.400 0.053 0.000 2.847 159 K HA 0.220 4.541 4.320 0.002 0.000 0.213 159 K C -0.236 176.372 176.600 0.014 0.000 1.174 159 K CA -0.336 55.970 56.287 0.033 0.000 1.095 159 K CB 0.393 32.907 32.500 0.023 0.000 1.581 159 K HN 0.426 nan 8.250 nan 0.000 0.514 160 D N 1.274 121.681 120.400 0.011 0.000 1.865 160 D HA -0.035 4.606 4.640 0.002 0.000 0.279 160 D C 0.248 176.510 176.300 -0.063 0.000 1.015 160 D CA 0.690 54.672 54.000 -0.029 0.000 0.925 160 D CB 0.207 40.984 40.800 -0.039 0.000 1.252 160 D HN 0.125 nan 8.370 nan 0.000 0.480 161 R N 0.810 121.234 120.500 -0.127 0.000 2.390 161 R HA 0.270 4.611 4.340 0.002 0.000 0.291 161 R C 1.589 177.872 176.300 -0.029 0.000 1.070 161 R CA -0.207 55.795 56.100 -0.162 0.000 1.014 161 R CB 0.923 30.947 30.300 -0.460 0.000 1.007 161 R HN 0.389 nan 8.270 nan 0.000 0.466 162 I N 0.211 120.780 120.570 -0.001 0.000 2.229 162 I HA -0.391 3.780 4.170 0.002 0.000 0.250 162 I C 0.645 176.817 176.117 0.092 0.000 1.096 162 I CA 1.798 63.123 61.300 0.042 0.000 1.358 162 I CB -0.344 37.679 38.000 0.038 0.000 1.047 162 I HN 0.582 nan 8.210 nan 0.000 0.422 163 N N 1.803 120.593 118.700 0.148 0.000 2.515 163 N HA 0.262 5.003 4.740 0.002 0.000 0.191 163 N C 0.599 176.263 175.510 0.256 0.000 1.182 163 N CA 0.068 53.247 53.050 0.216 0.000 0.879 163 N CB 0.082 38.746 38.487 0.296 0.000 0.984 163 N HN 0.531 nan 8.380 nan 0.000 0.453 164 A N 1.377 124.333 122.820 0.226 0.000 2.313 164 A HA 0.569 4.890 4.320 0.002 0.000 0.261 164 A C 0.094 177.756 177.584 0.130 0.000 1.090 164 A CA -0.407 51.757 52.037 0.212 0.000 0.807 164 A CB 0.277 19.376 19.000 0.164 0.000 1.055 164 A HN 0.300 nan 8.150 nan 0.000 0.492 165 I N -1.653 118.979 120.570 0.104 0.000 2.512 165 I HA 0.481 4.652 4.170 0.002 0.000 0.287 165 I C -3.026 173.127 176.117 0.059 0.000 1.069 165 I CA -2.488 58.850 61.300 0.063 0.000 1.056 165 I CB 2.131 40.146 38.000 0.025 0.000 1.229 165 I HN 0.201 nan 8.210 nan 0.000 0.429 166 P HA 0.218 nan 4.420 nan 0.000 0.275 166 P C -0.545 176.792 177.300 0.061 0.000 1.227 166 P CA -0.180 62.958 63.100 0.063 0.000 0.781 166 P CB 1.261 32.899 31.700 -0.103 0.000 0.906 167 V N 2.591 122.608 119.914 0.172 0.000 2.547 167 V HA 0.253 4.374 4.120 0.002 0.000 0.299 167 V C 0.104 176.311 176.094 0.188 0.000 1.040 167 V CA -0.723 61.651 62.300 0.122 0.000 0.913 167 V CB 1.353 33.235 31.823 0.097 0.000 0.992 167 V HN 0.460 nan 8.190 nan 0.000 0.449 168 D N 2.139 122.605 120.400 0.110 0.000 2.378 168 D HA 0.548 5.189 4.640 0.002 0.000 0.238 168 D C 0.069 176.415 176.300 0.077 0.000 1.180 168 D CA 0.415 54.484 54.000 0.116 0.000 0.895 168 D CB 0.642 41.511 40.800 0.116 0.000 1.192 168 D HN 1.010 nan 8.370 nan 0.000 0.438 169 A N 0.485 123.293 122.820 -0.020 0.000 2.540 169 A HA 0.557 4.878 4.320 0.002 0.000 0.297 169 A C -1.010 176.370 177.584 -0.340 0.000 1.056 169 A CA -0.778 51.136 52.037 -0.206 0.000 0.700 169 A CB 1.084 19.859 19.000 -0.374 0.000 1.280 169 A HN 0.321 nan 8.150 nan 0.000 0.398 170 V N 0.961 120.714 119.914 -0.268 0.000 3.096 170 V HA 0.640 4.761 4.120 0.002 0.000 0.319 170 V C 0.203 176.073 176.094 -0.374 0.000 1.082 170 V CA -0.097 62.083 62.300 -0.200 0.000 1.022 170 V CB 1.403 33.191 31.823 -0.059 0.000 1.103 170 V HN 0.942 nan 8.190 nan 0.000 0.455 171 F N -0.684 119.300 119.950 0.056 0.000 2.754 171 F HA 0.237 4.765 4.527 0.002 0.000 0.316 171 F C 1.657 177.463 175.800 0.009 0.000 0.959 171 F CA 0.114 58.123 58.000 0.015 0.000 1.148 171 F CB -0.253 38.752 39.000 0.008 0.000 0.951 171 F HN 0.440 nan 8.300 nan 0.000 0.625 172 S N 3.503 119.324 115.700 0.201 0.000 2.673 172 S HA -0.020 4.451 4.470 0.002 0.000 0.308 172 S C -1.631 173.027 174.600 0.097 0.000 1.246 172 S CA -0.679 57.595 58.200 0.124 0.000 1.077 172 S CB 0.587 63.840 63.200 0.088 0.000 0.814 172 S HN -0.059 nan 8.310 nan 0.000 0.503 173 P HA 0.107 nan 4.420 nan 0.000 0.235 173 P C -0.343 177.009 177.300 0.087 0.000 1.177 173 P CA 0.054 63.198 63.100 0.074 0.000 0.785 173 P CB 0.054 31.789 31.700 0.059 0.000 0.885 174 V N 1.388 121.356 119.914 0.090 0.000 2.508 174 V HA 0.135 4.257 4.120 0.002 0.000 0.281 174 V C 1.633 177.783 176.094 0.094 0.000 1.041 174 V CA 0.219 62.585 62.300 0.110 0.000 1.016 174 V CB 0.825 32.708 31.823 0.100 0.000 0.984 174 V HN 0.023 nan 8.190 nan 0.000 0.478 175 R N 3.157 123.726 120.500 0.115 0.000 2.189 175 R HA 0.240 4.581 4.340 0.002 0.000 0.203 175 R C 0.087 176.393 176.300 0.010 0.000 1.012 175 R CA 0.311 56.441 56.100 0.051 0.000 1.015 175 R CB 0.356 30.682 30.300 0.043 0.000 0.938 175 R HN 0.863 nan 8.270 nan 0.000 0.472 176 R N -1.255 119.297 120.500 0.087 0.000 3.737 176 R HA 0.204 4.545 4.340 0.002 0.000 0.240 176 R C -1.687 174.760 176.300 0.246 0.000 1.044 176 R CA -0.648 55.483 56.100 0.051 0.000 1.164 176 R CB 0.545 30.740 30.300 -0.176 0.000 1.244 176 R HN -0.195 nan 8.270 nan 0.000 0.537 177 V N 1.264 121.301 119.914 0.205 0.000 2.459 177 V HA 0.949 5.070 4.120 0.002 0.000 0.295 177 V C -0.038 176.233 176.094 0.295 0.000 1.029 177 V CA -0.351 62.114 62.300 0.276 0.000 0.874 177 V CB 1.402 33.318 31.823 0.154 0.000 0.985 177 V HN 0.991 nan 8.190 nan 0.000 0.438 178 A N 4.793 127.867 122.820 0.422 0.000 2.475 178 A HA 1.012 5.333 4.320 0.002 0.000 0.301 178 A C -1.081 176.804 177.584 0.501 0.000 1.059 178 A CA -0.597 51.703 52.037 0.438 0.000 0.710 178 A CB 1.848 21.111 19.000 0.440 0.000 1.288 178 A HN 1.197 nan 8.150 nan 0.000 0.408 179 F N -0.526 119.515 119.950 0.152 0.000 2.601 179 F HA 0.775 5.302 4.527 0.001 0.000 0.309 179 F C -0.768 175.093 175.800 0.102 0.000 1.089 179 F CA -0.893 57.182 58.000 0.126 0.000 0.940 179 F CB 1.901 40.965 39.000 0.105 0.000 1.273 179 F HN 0.475 nan 8.300 nan 0.000 0.450 180 Q N 3.169 122.935 119.800 -0.057 0.000 2.490 180 Q HA 0.358 4.699 4.340 0.002 0.000 0.255 180 Q C -1.389 174.541 176.000 -0.117 0.000 0.997 180 Q CA -0.871 54.827 55.803 -0.175 0.000 0.709 180 Q CB 2.679 31.391 28.738 -0.044 0.000 1.255 180 Q HN 0.641 nan 8.270 nan 0.000 0.486 181 V N 3.370 123.161 119.914 -0.205 0.000 2.276 181 V HA 0.044 4.165 4.120 0.002 0.000 0.249 181 V C 0.153 176.219 176.094 -0.046 0.000 1.160 181 V CA -0.023 62.241 62.300 -0.061 0.000 1.042 181 V CB -0.528 31.274 31.823 -0.033 0.000 1.224 181 V HN 0.636 nan 8.190 nan 0.000 0.496 182 E N 3.550 123.740 120.200 -0.018 0.000 2.166 182 E HA 0.418 4.769 4.350 0.002 0.000 0.275 182 E C -0.543 176.061 176.600 0.006 0.000 0.941 182 E CA -0.978 55.415 56.400 -0.012 0.000 0.784 182 E CB 1.309 31.001 29.700 -0.014 0.000 1.115 182 E HN 0.634 nan 8.360 nan 0.000 0.399 183 D N 2.292 122.696 120.400 0.006 0.000 2.405 183 D HA -0.089 4.552 4.640 0.002 0.000 0.232 183 D C -0.274 176.034 176.300 0.013 0.000 1.240 183 D CA 0.330 54.339 54.000 0.014 0.000 0.881 183 D CB 0.689 41.495 40.800 0.010 0.000 1.222 183 D HN 0.465 nan 8.370 nan 0.000 0.482 184 T N -0.897 113.666 114.554 0.015 0.000 3.237 184 T HA 0.411 4.762 4.350 0.002 0.000 0.319 184 T C -1.012 173.695 174.700 0.011 0.000 1.037 184 T CA -1.107 61.000 62.100 0.012 0.000 1.048 184 T CB 0.741 69.618 68.868 0.015 0.000 1.081 184 T HN 0.602 nan 8.240 nan 0.000 0.455 185 R N 3.588 124.092 120.500 0.007 0.000 2.389 185 R HA 0.708 5.049 4.340 0.002 0.000 0.295 185 R C -1.018 175.285 176.300 0.005 0.000 1.075 185 R CA -0.488 55.616 56.100 0.006 0.000 1.005 185 R CB 0.254 30.556 30.300 0.004 0.000 0.987 185 R HN 0.373 nan 8.270 nan 0.000 0.452 186 L N 4.244 125.470 121.223 0.006 0.000 2.595 186 L HA 0.338 4.679 4.340 0.002 0.000 0.259 186 L C 0.986 177.859 176.870 0.004 0.000 1.033 186 L CA 0.297 55.140 54.840 0.004 0.000 0.901 186 L CB 1.793 43.855 42.059 0.005 0.000 1.151 186 L HN 1.023 nan 8.230 nan 0.000 0.453 187 G N 1.172 109.973 108.800 0.003 0.000 2.740 187 G HA2 -0.446 3.515 3.960 0.002 0.000 0.365 187 G HA3 -0.446 3.515 3.960 0.002 0.000 0.365 187 G C 0.969 175.871 174.900 0.003 0.000 1.135 187 G CA 1.363 46.464 45.100 0.002 0.000 0.948 187 G HN 0.567 nan 8.290 nan 0.000 0.629 188 Q N 0.025 119.827 119.800 0.003 0.000 1.618 188 Q HA -0.189 4.152 4.340 0.002 0.000 0.473 188 Q C 1.870 177.873 176.000 0.005 0.000 1.030 188 Q CA 2.079 57.885 55.803 0.004 0.000 0.860 188 Q CB -0.119 28.621 28.738 0.004 0.000 0.957 188 Q HN 0.707 nan 8.270 nan 0.000 0.387 189 R N -1.061 119.443 120.500 0.007 0.000 2.810 189 R HA 0.265 4.606 4.340 0.002 0.000 0.245 189 R C -0.166 176.140 176.300 0.010 0.000 1.168 189 R CA 0.058 56.164 56.100 0.009 0.000 1.096 189 R CB 1.250 31.557 30.300 0.012 0.000 1.259 189 R HN 0.220 nan 8.270 nan 0.000 0.518 190 T N -0.240 114.320 114.554 0.011 0.000 3.170 190 T HA 0.035 4.386 4.350 0.002 0.000 0.288 190 T C -0.606 174.103 174.700 0.015 0.000 0.992 190 T CA -0.364 61.743 62.100 0.012 0.000 0.909 190 T CB 0.091 68.965 68.868 0.009 0.000 1.133 190 T HN 0.659 nan 8.240 nan 0.000 0.530 191 D N 2.248 122.660 120.400 0.019 0.000 3.072 191 D HA 0.098 4.739 4.640 0.002 0.000 0.250 191 D C 0.012 176.332 176.300 0.033 0.000 1.304 191 D CA -0.346 53.669 54.000 0.025 0.000 0.861 191 D CB -0.231 40.584 40.800 0.026 0.000 1.062 191 D HN 0.379 nan 8.370 nan 0.000 0.481 192 L N 0.371 121.612 121.223 0.029 0.000 2.276 192 L HA 0.358 4.699 4.340 0.002 0.000 0.286 192 L C -0.026 176.869 176.870 0.042 0.000 1.061 192 L CA -0.830 54.031 54.840 0.035 0.000 0.807 192 L CB 0.742 42.815 42.059 0.024 0.000 1.177 192 L HN -0.235 nan 8.230 nan 0.000 0.429 193 D N 2.566 123.003 120.400 0.061 0.000 2.304 193 D HA 0.180 4.821 4.640 0.002 0.000 0.250 193 D C 0.052 176.394 176.300 0.070 0.000 1.107 193 D CA 0.085 54.129 54.000 0.074 0.000 0.885 193 D CB 1.221 42.093 40.800 0.119 0.000 1.192 193 D HN 0.350 nan 8.370 nan 0.000 0.436 194 K N 3.624 124.061 120.400 0.061 0.000 2.606 194 K HA 0.220 4.541 4.320 0.002 0.000 0.196 194 K C -1.001 175.646 176.600 0.078 0.000 1.048 194 K CA -0.768 55.555 56.287 0.059 0.000 1.017 194 K CB 0.314 32.835 32.500 0.034 0.000 1.413 194 K HN 0.293 nan 8.250 nan 0.000 0.568 195 L N 2.602 123.897 121.223 0.120 0.000 2.456 195 L HA 0.246 4.587 4.340 0.002 0.000 0.272 195 L C -0.194 176.770 176.870 0.157 0.000 1.189 195 L CA 1.304 56.247 54.840 0.171 0.000 0.846 195 L CB 1.300 43.491 42.059 0.219 0.000 1.111 195 L HN 0.556 nan 8.230 nan 0.000 0.475 196 T N 6.054 120.716 114.554 0.180 0.000 3.824 196 T HA 0.292 4.643 4.350 0.002 0.000 0.232 196 T C -0.559 174.263 174.700 0.204 0.000 0.927 196 T CA -0.675 61.516 62.100 0.153 0.000 1.620 196 T CB -0.842 68.067 68.868 0.069 0.000 0.762 196 T HN 0.667 nan 8.240 nan 0.000 0.619 197 L N 2.124 123.508 121.223 0.269 0.000 2.490 197 L HA 0.620 4.961 4.340 0.002 0.000 0.274 197 L C 0.408 177.456 176.870 0.297 0.000 1.201 197 L CA -0.646 54.372 54.840 0.297 0.000 0.869 197 L CB -0.028 42.166 42.059 0.226 0.000 1.123 197 L HN 0.441 nan 8.230 nan 0.000 0.484 198 R N 2.995 123.663 120.500 0.279 0.000 2.664 198 R HA 0.884 5.226 4.340 0.002 0.000 0.286 198 R C -1.368 175.104 176.300 0.286 0.000 0.967 198 R CA -0.908 55.309 56.100 0.195 0.000 0.933 198 R CB 1.799 32.140 30.300 0.070 0.000 1.146 198 R HN 0.496 nan 8.270 nan 0.000 0.468 199 I N 1.014 121.729 120.570 0.242 0.000 2.569 199 I HA 0.378 4.549 4.170 0.002 0.000 0.290 199 I C -0.702 175.624 176.117 0.349 0.000 1.088 199 I CA -0.410 61.108 61.300 0.362 0.000 1.047 199 I CB 1.659 39.827 38.000 0.281 0.000 1.237 199 I HN 0.496 nan 8.210 nan 0.000 0.421 200 W N 3.530 124.948 121.300 0.196 0.000 2.578 200 W HA 0.753 5.413 4.660 0.001 0.000 0.353 200 W C -0.559 176.015 176.519 0.092 0.000 1.088 200 W CA -0.650 56.760 57.345 0.108 0.000 1.235 200 W CB 2.484 31.918 29.460 -0.043 0.000 1.362 200 W HN 0.262 nan 8.180 nan 0.000 0.592 201 T N 0.581 115.318 114.554 0.304 0.000 3.159 201 T HA -0.044 4.307 4.350 0.002 0.000 0.343 201 T C 0.563 175.346 174.700 0.138 0.000 1.364 201 T CA -0.588 61.626 62.100 0.190 0.000 1.102 201 T CB 1.515 70.480 68.868 0.162 0.000 1.263 201 T HN 0.491 nan 8.240 nan 0.000 0.477 202 D N 1.189 121.650 120.400 0.101 0.000 2.280 202 D HA -0.044 4.597 4.640 0.002 0.000 0.206 202 D C 1.606 177.949 176.300 0.072 0.000 0.988 202 D CA 1.867 55.912 54.000 0.075 0.000 0.886 202 D CB -0.268 40.566 40.800 0.057 0.000 0.914 202 D HN 1.127 nan 8.370 nan 0.000 0.473 203 G N -0.659 108.188 108.800 0.078 0.000 2.238 203 G HA2 -0.344 3.617 3.960 0.002 0.000 0.217 203 G HA3 -0.344 3.617 3.960 0.002 0.000 0.217 203 G C 1.132 176.064 174.900 0.054 0.000 0.996 203 G CA 0.847 45.989 45.100 0.069 0.000 0.632 203 G HN 0.487 nan 8.290 nan 0.000 0.503 204 S N -0.398 115.327 115.700 0.042 0.000 2.400 204 S HA 0.040 4.511 4.470 0.002 0.000 0.234 204 S C 1.479 176.090 174.600 0.019 0.000 1.049 204 S CA 3.181 61.390 58.200 0.014 0.000 1.039 204 S CB -0.392 62.807 63.200 -0.001 0.000 0.856 204 S HN 2.062 nan 8.310 nan 0.000 0.465 205 V N -3.424 116.514 119.914 0.040 0.000 3.087 205 V HA 0.694 4.815 4.120 0.002 0.000 0.311 205 V C -0.521 175.614 176.094 0.068 0.000 1.333 205 V CA -0.746 61.583 62.300 0.047 0.000 1.054 205 V CB 1.312 33.159 31.823 0.041 0.000 1.123 205 V HN 0.008 nan 8.190 nan 0.000 0.473 206 T N 1.735 116.333 114.554 0.073 0.000 2.794 206 T HA 0.502 4.853 4.350 0.002 0.000 0.280 206 T C -2.117 172.654 174.700 0.118 0.000 0.987 206 T CA -0.917 61.239 62.100 0.094 0.000 0.993 206 T CB 1.710 70.632 68.868 0.089 0.000 0.939 206 T HN 0.697 nan 8.240 nan 0.000 0.449 207 P HA -0.152 nan 4.420 nan 0.000 0.217 207 P C 1.581 179.001 177.300 0.199 0.000 1.158 207 P CA 0.624 63.855 63.100 0.218 0.000 0.887 207 P CB 0.139 32.007 31.700 0.281 0.000 0.792 208 L N -0.039 121.361 121.223 0.295 0.000 2.005 208 L HA -0.138 4.203 4.340 0.002 0.000 0.207 208 L C 2.117 179.030 176.870 0.072 0.000 1.072 208 L CA 1.893 56.876 54.840 0.238 0.000 0.744 208 L CB -1.484 40.783 42.059 0.346 0.000 0.895 208 L HN -0.068 nan 8.230 nan 0.000 0.433 209 E N -0.006 120.244 120.200 0.083 0.000 2.048 209 E HA -0.345 4.006 4.350 0.002 0.000 0.202 209 E C 2.099 178.710 176.600 0.018 0.000 1.021 209 E CA 1.573 58.002 56.400 0.048 0.000 0.825 209 E CB -0.496 29.235 29.700 0.051 0.000 0.756 209 E HN 0.679 nan 8.360 nan 0.000 0.454 210 A N 1.698 124.531 122.820 0.022 0.000 1.852 210 A HA -0.249 4.072 4.320 0.002 0.000 0.217 210 A C 2.236 179.796 177.584 -0.041 0.000 1.215 210 A CA 1.856 53.896 52.037 0.005 0.000 0.641 210 A CB -1.044 17.973 19.000 0.029 0.000 0.838 210 A HN 0.294 nan 8.150 nan 0.000 0.450 211 L N 0.553 121.710 121.223 -0.110 0.000 2.171 211 L HA -0.300 4.041 4.340 0.002 0.000 0.216 211 L C 1.700 178.495 176.870 -0.126 0.000 1.084 211 L CA 2.801 57.523 54.840 -0.197 0.000 0.771 211 L CB -1.214 40.549 42.059 -0.494 0.000 0.890 211 L HN 0.564 nan 8.230 nan 0.000 0.437 212 N N -1.262 117.388 118.700 -0.083 0.000 2.148 212 N HA -0.133 4.608 4.740 0.002 0.000 0.186 212 N C 1.709 177.198 175.510 -0.036 0.000 1.031 212 N CA 1.382 54.399 53.050 -0.055 0.000 0.848 212 N CB -0.280 38.190 38.487 -0.027 0.000 1.005 212 N HN 0.462 nan 8.380 nan 0.000 0.427 213 Q N 0.476 120.265 119.800 -0.019 0.000 2.133 213 Q HA -0.214 4.127 4.340 0.002 0.000 0.208 213 Q C 2.132 178.131 176.000 -0.002 0.000 0.991 213 Q CA 1.574 57.374 55.803 -0.005 0.000 0.867 213 Q CB -0.295 28.446 28.738 0.005 0.000 0.911 213 Q HN 0.444 nan 8.270 nan 0.000 0.417 214 A N 0.958 123.772 122.820 -0.010 0.000 1.841 214 A HA -0.206 4.115 4.320 0.002 0.000 0.216 214 A C 2.385 179.965 177.584 -0.006 0.000 1.199 214 A CA 2.202 54.236 52.037 -0.006 0.000 0.621 214 A CB -1.327 17.658 19.000 -0.025 0.000 0.835 214 A HN 0.367 nan 8.150 nan 0.000 0.445 215 V N -2.443 117.452 119.914 -0.031 0.000 2.546 215 V HA -0.235 3.887 4.120 0.002 0.000 0.254 215 V C 2.085 178.166 176.094 -0.021 0.000 1.076 215 V CA 2.576 64.855 62.300 -0.035 0.000 1.087 215 V CB -0.789 30.994 31.823 -0.067 0.000 0.674 215 V HN 0.506 nan 8.190 nan 0.000 0.470 216 E N 0.910 121.100 120.200 -0.016 0.000 2.014 216 E HA -0.027 4.324 4.350 0.002 0.000 0.190 216 E C 2.200 178.808 176.600 0.013 0.000 0.980 216 E CA 1.703 58.096 56.400 -0.012 0.000 0.807 216 E CB -0.310 29.382 29.700 -0.014 0.000 0.770 216 E HN 0.673 nan 8.360 nan 0.000 0.451 217 I N 1.308 121.901 120.570 0.038 0.000 2.227 217 I HA -0.333 3.838 4.170 0.002 0.000 0.250 217 I C 2.597 178.816 176.117 0.170 0.000 1.087 217 I CA 0.988 62.347 61.300 0.098 0.000 1.352 217 I CB -0.433 37.642 38.000 0.126 0.000 1.043 217 I HN 0.146 nan 8.210 nan 0.000 0.425 218 L N 0.705 121.996 121.223 0.112 0.000 2.072 218 L HA -0.134 4.207 4.340 0.002 0.000 0.205 218 L C 2.632 179.555 176.870 0.087 0.000 1.079 218 L CA 1.678 56.588 54.840 0.117 0.000 0.752 218 L CB -0.743 41.345 42.059 0.048 0.000 0.906 218 L HN 0.076 nan 8.230 nan 0.000 0.436 219 R N 0.072 120.588 120.500 0.026 0.000 2.091 219 R HA -0.224 4.117 4.340 0.002 0.000 0.238 219 R C 2.202 178.470 176.300 -0.053 0.000 1.136 219 R CA 1.910 58.004 56.100 -0.011 0.000 0.959 219 R CB -0.422 29.861 30.300 -0.028 0.000 0.856 219 R HN 0.663 nan 8.270 nan 0.000 0.437 220 E N -0.841 119.317 120.200 -0.070 0.000 2.204 220 E HA -0.207 4.144 4.350 0.002 0.000 0.194 220 E C 1.604 177.952 176.600 -0.419 0.000 0.989 220 E CA 0.894 57.184 56.400 -0.183 0.000 0.824 220 E CB -0.064 29.563 29.700 -0.123 0.000 0.756 220 E HN 0.464 nan 8.360 nan 0.000 0.477 221 H N 0.067 118.993 119.070 -0.240 0.000 2.372 221 H HA -0.022 4.535 4.556 0.003 0.000 0.301 221 H C 2.123 177.305 175.328 -0.244 0.000 1.065 221 H CA 0.764 56.646 56.048 -0.277 0.000 1.364 221 H CB 0.242 30.048 29.762 0.073 0.000 1.406 221 H HN 0.206 nan 8.280 nan 0.000 0.521 222 L N 0.911 122.204 121.223 0.116 0.000 2.261 222 L HA -0.142 4.199 4.340 0.002 0.000 0.216 222 L C 2.198 179.191 176.870 0.204 0.000 1.114 222 L CA 1.286 56.307 54.840 0.302 0.000 0.777 222 L CB -1.441 40.686 42.059 0.113 0.000 0.910 222 L HN 0.266 nan 8.230 nan 0.000 0.440 223 T N -0.947 113.507 114.554 -0.166 0.000 2.849 223 T HA -0.214 4.137 4.350 0.002 0.000 0.270 223 T C 1.557 176.148 174.700 -0.181 0.000 1.066 223 T CA 1.183 63.144 62.100 -0.231 0.000 1.130 223 T CB -0.333 68.307 68.868 -0.379 0.000 0.864 223 T HN 0.273 nan 8.240 nan 0.000 0.481 224 Y N -0.400 119.909 120.300 0.016 0.000 2.561 224 Y HA 0.257 4.808 4.550 0.001 0.000 0.291 224 Y C 0.924 176.738 175.900 -0.145 0.000 1.141 224 Y CA -1.139 56.900 58.100 -0.101 0.000 1.303 224 Y CB -1.043 37.307 38.460 -0.183 0.000 1.015 224 Y HN 0.220 nan 8.280 nan 0.000 0.547 225 F N -0.255 119.757 119.950 0.104 0.000 2.783 225 F HA 0.129 4.657 4.527 0.002 0.000 0.338 225 F C 1.597 177.424 175.800 0.045 0.000 1.178 225 F CA 0.011 58.054 58.000 0.071 0.000 1.343 225 F CB -0.097 38.929 39.000 0.044 0.000 1.496 225 F HN -0.031 nan 8.300 nan 0.000 0.583 226 S N 0.868 116.659 115.700 0.153 0.000 3.036 226 S HA 0.066 4.537 4.470 0.002 0.000 0.194 226 S C 0.529 175.175 174.600 0.078 0.000 0.797 226 S CA -0.359 57.904 58.200 0.105 0.000 0.822 226 S CB -0.322 62.925 63.200 0.077 0.000 0.810 226 S HN 0.564 nan 8.310 nan 0.000 0.629 227 N N 2.679 121.415 118.700 0.060 0.000 2.405 227 N HA 0.376 5.117 4.740 0.002 0.000 0.260 227 N C -2.657 172.876 175.510 0.038 0.000 1.152 227 N CA -1.064 52.012 53.050 0.043 0.000 0.948 227 N CB 0.680 39.186 38.487 0.032 0.000 1.111 227 N HN 0.199 nan 8.380 nan 0.000 0.485 228 P HA 0.203 nan 4.420 nan 0.000 0.277 228 P C -0.563 176.751 177.300 0.023 0.000 1.276 228 P CA -0.392 62.729 63.100 0.036 0.000 0.788 228 P CB 0.691 32.413 31.700 0.038 0.000 1.114 229 Q N 0.000 119.812 119.800 0.020 0.000 2.315 229 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 229 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 229 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481