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 2fjk_1_D DATA FIRST_RESID 2 DATA SEQUENCE LVTGLEILRK ARAEGYGVGA FNTNNXEFTQ AILEAAEEXK SPVILALSEG DATA SEQUENCE AXKYGGRALT RXVVALAQEA RVPVAVHLDH GSSYESVLKA LREGFTSVXI DATA SEQUENCE DKSHEDFETN VRETKRVVEA AHAVGVTVEA ELGRLXXXXX XXXXXXXXXX DATA SEQUENCE LTNPEEARIF XERTGADYLA VAIGTSHGAY KGKGRPFIDH PRLARIAKLV DATA SEQUENCE PAPLVLHGAS AVPQELVERF RAAGGEIGEA SGIHPEDIKK AISLGIAKIN DATA SEQUENCE TDTDLRLAFT ALVRETLGKN PKEFDPRKYL GPAREAVKEV VKSRXELFGS DATA SEQUENCE VGRA 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.889 176.870 0.032 0.000 1.165 2 L CA 0.000 54.854 54.840 0.023 0.000 0.813 2 L CB 0.000 42.073 42.059 0.023 0.000 0.961 3 V N 0.703 120.641 119.914 0.040 0.000 3.160 3 V HA 0.921 5.041 4.120 -0.001 0.000 0.310 3 V C 0.107 176.247 176.094 0.077 0.000 1.181 3 V CA -0.021 62.309 62.300 0.049 0.000 1.047 3 V CB 1.866 33.714 31.823 0.041 0.000 1.068 3 V HN 0.985 nan 8.190 nan 0.000 0.441 4 T N -0.633 113.971 114.554 0.083 0.000 2.828 4 T HA 0.459 4.808 4.350 -0.001 0.000 0.290 4 T C 1.378 176.171 174.700 0.155 0.000 1.019 4 T CA 0.358 62.529 62.100 0.119 0.000 1.031 4 T CB 0.900 69.831 68.868 0.105 0.000 1.001 4 T HN 1.598 nan 8.240 nan 0.000 0.531 5 G N 0.180 109.129 108.800 0.248 0.000 2.418 5 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.217 5 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.217 5 G C 1.416 176.308 174.900 -0.013 0.000 1.158 5 G CA 0.499 45.712 45.100 0.189 0.000 0.771 5 G HN 0.730 nan 8.290 nan 0.000 0.545 6 L N 0.192 121.520 121.223 0.175 0.000 1.990 6 L HA -0.169 4.170 4.340 -0.001 0.000 0.213 6 L C 2.877 179.775 176.870 0.047 0.000 1.072 6 L CA 2.242 57.174 54.840 0.155 0.000 0.755 6 L CB -0.344 41.845 42.059 0.216 0.000 0.889 6 L HN 0.470 nan 8.230 nan 0.000 0.432 7 E N 0.208 120.438 120.200 0.050 0.000 2.070 7 E HA -0.319 4.031 4.350 -0.001 0.000 0.197 7 E C 2.205 178.812 176.600 0.012 0.000 1.004 7 E CA 2.183 58.601 56.400 0.029 0.000 0.805 7 E CB -0.237 29.485 29.700 0.035 0.000 0.744 7 E HN 0.616 nan 8.360 nan 0.000 0.451 8 I N -0.119 120.452 120.570 0.002 0.000 2.333 8 I HA -0.177 3.992 4.170 -0.001 0.000 0.246 8 I C 2.053 178.132 176.117 -0.063 0.000 1.106 8 I CA 0.799 62.094 61.300 -0.008 0.000 1.411 8 I CB 0.064 38.059 38.000 -0.007 0.000 1.082 8 I HN 0.197 nan 8.210 nan 0.000 0.420 9 L N 0.786 121.932 121.223 -0.130 0.000 2.156 9 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 9 L C 2.776 179.551 176.870 -0.159 0.000 1.095 9 L CA 1.060 55.779 54.840 -0.202 0.000 0.770 9 L CB -0.643 41.213 42.059 -0.339 0.000 0.914 9 L HN 0.296 nan 8.230 nan 0.000 0.439 10 R N 1.023 121.472 120.500 -0.086 0.000 2.073 10 R HA -0.191 4.149 4.340 -0.001 0.000 0.234 10 R C 2.181 178.431 176.300 -0.084 0.000 1.134 10 R CA 1.622 57.688 56.100 -0.056 0.000 0.952 10 R CB -0.040 30.254 30.300 -0.011 0.000 0.850 10 R HN 0.257 nan 8.270 nan 0.000 0.433 11 K N 0.014 120.370 120.400 -0.073 0.000 2.148 11 K HA -0.022 4.298 4.320 -0.001 0.000 0.204 11 K C 2.131 178.599 176.600 -0.220 0.000 1.050 11 K CA 0.998 57.248 56.287 -0.062 0.000 0.942 11 K CB -0.079 32.439 32.500 0.029 0.000 0.724 11 K HN 0.255 nan 8.250 nan 0.000 0.446 12 A N 2.031 124.612 122.820 -0.398 0.000 1.851 12 A HA -0.235 4.085 4.320 -0.001 0.000 0.216 12 A C 2.160 179.300 177.584 -0.741 0.000 1.195 12 A CA 1.772 53.202 52.037 -1.011 0.000 0.622 12 A CB -0.574 18.030 19.000 -0.659 0.000 0.831 12 A HN 0.245 nan 8.150 nan 0.000 0.444 13 R N -0.514 119.758 120.500 -0.380 0.000 2.096 13 R HA -0.054 4.285 4.340 -0.001 0.000 0.235 13 R C 2.173 178.374 176.300 -0.165 0.000 1.127 13 R CA 1.321 57.281 56.100 -0.234 0.000 0.968 13 R CB -0.375 29.838 30.300 -0.145 0.000 0.861 13 R HN 0.448 nan 8.270 nan 0.000 0.440 14 A N 0.592 123.327 122.820 -0.142 0.000 2.067 14 A HA -0.110 4.210 4.320 -0.001 0.000 0.219 14 A C 1.433 178.990 177.584 -0.045 0.000 1.158 14 A CA 1.242 53.237 52.037 -0.071 0.000 0.661 14 A CB -0.111 18.862 19.000 -0.044 0.000 0.801 14 A HN 0.504 nan 8.150 nan 0.000 0.452 15 E N -1.858 118.295 120.200 -0.079 0.000 2.476 15 E HA 0.295 4.644 4.350 -0.001 0.000 0.199 15 E C 0.899 177.555 176.600 0.092 0.000 1.021 15 E CA 0.230 56.668 56.400 0.064 0.000 0.907 15 E CB 0.214 30.090 29.700 0.292 0.000 0.974 15 E HN 0.667 nan 8.360 nan 0.000 0.489 16 G N 1.561 110.344 108.800 -0.029 0.000 2.149 16 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.235 16 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.235 16 G C -0.335 174.624 174.900 0.098 0.000 1.018 16 G CA 0.675 45.789 45.100 0.023 0.000 0.728 16 G HN 0.341 nan 8.290 nan 0.000 0.508 17 Y N -2.023 118.278 120.300 0.001 0.000 2.638 17 Y HA 0.828 5.378 4.550 -0.001 0.000 0.339 17 Y C 0.340 176.232 175.900 -0.013 0.000 1.084 17 Y CA -1.517 56.591 58.100 0.014 0.000 1.068 17 Y CB 0.800 39.275 38.460 0.026 0.000 1.294 17 Y HN 0.605 nan 8.280 nan 0.000 0.480 18 G N 0.368 109.293 108.800 0.209 0.000 2.453 18 G HA2 0.586 4.546 3.960 -0.001 0.000 0.323 18 G HA3 0.586 4.546 3.960 -0.001 0.000 0.323 18 G C -1.938 173.016 174.900 0.091 0.000 1.198 18 G CA -1.101 43.989 45.100 -0.017 0.000 0.959 18 G HN 0.627 nan 8.290 nan 0.000 0.482 19 V N 0.554 120.401 119.914 -0.112 0.000 2.459 19 V HA 0.680 4.799 4.120 -0.001 0.000 0.295 19 V C 0.938 176.869 176.094 -0.272 0.000 1.029 19 V CA -0.481 61.790 62.300 -0.047 0.000 0.874 19 V CB 1.506 33.296 31.823 -0.055 0.000 0.985 19 V HN 0.951 nan 8.190 nan 0.000 0.438 20 G N 2.949 111.677 108.800 -0.121 0.000 2.390 20 G HA2 0.565 4.525 3.960 -0.001 0.000 0.270 20 G HA3 0.565 4.525 3.960 -0.001 0.000 0.270 20 G C -0.202 174.290 174.900 -0.680 0.000 1.211 20 G CA -0.066 44.743 45.100 -0.485 0.000 0.842 20 G HN 1.113 nan 8.290 nan 0.000 0.519 21 A N 2.168 124.509 122.820 -0.799 0.000 2.293 21 A HA 0.706 5.026 4.320 -0.001 0.000 0.312 21 A C -0.887 176.371 177.584 -0.544 0.000 1.309 21 A CA -0.639 51.089 52.037 -0.516 0.000 0.839 21 A CB 0.219 19.005 19.000 -0.356 0.000 1.155 21 A HN 0.538 nan 8.150 nan 0.000 0.501 22 F N 1.538 121.493 119.950 0.009 0.000 2.415 22 F HA 0.339 4.866 4.527 -0.001 0.000 0.348 22 F C 0.470 176.301 175.800 0.051 0.000 1.119 22 F CA -0.673 57.359 58.000 0.053 0.000 1.069 22 F CB 1.333 40.370 39.000 0.062 0.000 1.124 22 F HN 0.532 nan 8.300 nan 0.000 0.472 23 N N 1.221 120.047 118.700 0.210 0.000 2.518 23 N HA 0.401 5.140 4.740 -0.001 0.000 0.266 23 N C -0.635 174.963 175.510 0.147 0.000 1.196 23 N CA 0.142 53.272 53.050 0.134 0.000 0.947 23 N CB 0.758 39.296 38.487 0.085 0.000 1.098 23 N HN 0.527 nan 8.380 nan 0.000 0.450 24 T N 0.832 115.430 114.554 0.073 0.000 2.900 24 T HA 0.416 4.766 4.350 -0.001 0.000 0.295 24 T C 0.313 174.969 174.700 -0.072 0.000 1.044 24 T CA -0.750 61.375 62.100 0.042 0.000 0.995 24 T CB 1.281 70.213 68.868 0.106 0.000 1.072 24 T HN 0.439 nan 8.240 nan 0.000 0.473 25 N N 1.342 119.913 118.700 -0.214 0.000 2.193 25 N HA 0.112 4.852 4.740 -0.001 0.000 0.210 25 N C -0.192 175.334 175.510 0.026 0.000 1.215 25 N CA 0.032 52.986 53.050 -0.159 0.000 0.901 25 N CB 0.768 38.989 38.487 -0.444 0.000 1.060 25 N HN 0.770 nan 8.380 nan 0.000 0.508 29 F N 1.754 121.664 119.950 -0.066 0.000 2.113 29 F HA -0.109 4.417 4.527 -0.001 0.000 0.297 29 F C 2.317 178.090 175.800 -0.045 0.000 1.103 29 F CA 2.030 59.977 58.000 -0.087 0.000 1.248 29 F CB -0.522 38.391 39.000 -0.144 0.000 0.999 29 F HN 0.013 nan 8.300 nan 0.000 0.475 30 T N -0.603 114.045 114.554 0.156 0.000 2.759 30 T HA -0.232 4.118 4.350 -0.001 0.000 0.269 30 T C 1.890 176.606 174.700 0.028 0.000 1.042 30 T CA 1.525 63.672 62.100 0.079 0.000 1.140 30 T CB -0.326 68.581 68.868 0.065 0.000 0.864 30 T HN 0.333 nan 8.240 nan 0.000 0.455 31 Q N 0.535 120.349 119.800 0.022 0.000 2.049 31 Q HA 0.068 4.407 4.340 -0.001 0.000 0.198 31 Q C 2.824 178.797 176.000 -0.044 0.000 0.971 31 Q CA 1.239 57.039 55.803 -0.006 0.000 0.833 31 Q CB -0.340 28.400 28.738 0.004 0.000 0.896 31 Q HN 0.550 nan 8.270 nan 0.000 0.434 32 A N 1.107 123.884 122.820 -0.072 0.000 1.892 32 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 32 A C 2.054 179.543 177.584 -0.158 0.000 1.188 32 A CA 1.454 53.414 52.037 -0.129 0.000 0.631 32 A CB -0.751 18.126 19.000 -0.206 0.000 0.822 32 A HN 0.323 nan 8.150 nan 0.000 0.447 33 I N -0.586 119.893 120.570 -0.152 0.000 2.202 33 I HA -0.225 3.944 4.170 -0.001 0.000 0.242 33 I C 2.377 178.415 176.117 -0.131 0.000 1.091 33 I CA 1.035 62.215 61.300 -0.200 0.000 1.368 33 I CB -0.332 37.605 38.000 -0.105 0.000 1.058 33 I HN 0.277 nan 8.210 nan 0.000 0.410 34 L N 0.229 121.413 121.223 -0.066 0.000 2.056 34 L HA -0.170 4.170 4.340 -0.001 0.000 0.207 34 L C 2.464 179.303 176.870 -0.052 0.000 1.078 34 L CA 1.386 56.201 54.840 -0.041 0.000 0.749 34 L CB -0.551 41.496 42.059 -0.019 0.000 0.901 34 L HN 0.247 nan 8.230 nan 0.000 0.433 35 E N 0.179 120.342 120.200 -0.061 0.000 2.110 35 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 35 E C 2.292 178.847 176.600 -0.075 0.000 0.988 35 E CA 1.055 57.419 56.400 -0.059 0.000 0.804 35 E CB -0.099 29.566 29.700 -0.058 0.000 0.745 35 E HN 0.488 nan 8.360 nan 0.000 0.458 36 A N 1.495 124.249 122.820 -0.109 0.000 1.877 36 A HA -0.129 4.190 4.320 -0.001 0.000 0.216 36 A C 2.407 179.934 177.584 -0.095 0.000 1.186 36 A CA 1.705 53.664 52.037 -0.128 0.000 0.620 36 A CB -0.715 18.156 19.000 -0.215 0.000 0.822 36 A HN 0.301 nan 8.150 nan 0.000 0.443 37 A N -0.374 122.397 122.820 -0.081 0.000 1.902 37 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 37 A C 1.956 179.521 177.584 -0.031 0.000 1.181 37 A CA 1.716 53.731 52.037 -0.036 0.000 0.623 37 A CB -0.452 18.543 19.000 -0.008 0.000 0.818 37 A HN 0.521 nan 8.150 nan 0.000 0.443 38 E N 0.745 120.924 120.200 -0.035 0.000 2.017 38 E HA -0.132 4.218 4.350 -0.001 0.000 0.193 38 E C 0.898 177.478 176.600 -0.033 0.000 0.997 38 E CA 0.732 57.114 56.400 -0.030 0.000 0.804 38 E CB -0.451 29.232 29.700 -0.029 0.000 0.757 38 E HN 0.778 nan 8.360 nan 0.000 0.448 42 S N 1.523 117.207 115.700 -0.026 0.000 2.536 42 S HA 0.659 5.128 4.470 -0.001 0.000 0.298 42 S C -2.723 171.887 174.600 0.017 0.000 1.083 42 S CA -1.695 56.495 58.200 -0.016 0.000 0.995 42 S CB 1.285 64.489 63.200 0.005 0.000 1.058 42 S HN 0.012 nan 8.310 nan 0.000 0.488 43 P HA 0.356 nan 4.420 nan 0.000 0.274 43 P C -0.973 176.374 177.300 0.080 0.000 1.231 43 P CA -0.365 62.767 63.100 0.054 0.000 0.790 43 P CB 1.138 32.886 31.700 0.080 0.000 0.951 44 V N 2.940 122.891 119.914 0.062 0.000 3.188 44 V HA 0.530 4.650 4.120 -0.001 0.000 0.305 44 V C -1.128 174.975 176.094 0.016 0.000 1.232 44 V CA -1.092 61.267 62.300 0.097 0.000 1.043 44 V CB 2.354 34.260 31.823 0.138 0.000 1.068 44 V HN 0.348 nan 8.190 nan 0.000 0.439 45 I N 4.476 125.043 120.570 -0.004 0.000 2.466 45 I HA 0.448 4.618 4.170 -0.001 0.000 0.289 45 I C -0.934 175.146 176.117 -0.062 0.000 1.026 45 I CA -0.561 60.642 61.300 -0.162 0.000 1.078 45 I CB 1.927 39.676 38.000 -0.417 0.000 1.249 45 I HN 0.359 nan 8.210 nan 0.000 0.429 46 L N 6.016 127.196 121.223 -0.072 0.000 2.257 46 L HA 0.613 4.952 4.340 -0.001 0.000 0.290 46 L C 0.265 177.102 176.870 -0.055 0.000 1.044 46 L CA -0.419 54.413 54.840 -0.014 0.000 0.810 46 L CB 1.389 43.432 42.059 -0.026 0.000 1.193 46 L HN 0.638 nan 8.230 nan 0.000 0.425 47 A N 5.067 127.888 122.820 0.002 0.000 2.305 47 A HA 0.803 5.123 4.320 -0.001 0.000 0.322 47 A C -0.863 176.753 177.584 0.054 0.000 1.187 47 A CA -0.421 51.634 52.037 0.030 0.000 0.825 47 A CB 0.851 19.877 19.000 0.043 0.000 1.164 47 A HN 0.545 nan 8.150 nan 0.000 0.498 48 L N 2.325 123.601 121.223 0.088 0.000 2.372 48 L HA 0.420 4.760 4.340 -0.001 0.000 0.274 48 L C 0.713 177.684 176.870 0.168 0.000 0.988 48 L CA 0.106 55.021 54.840 0.125 0.000 0.833 48 L CB 1.855 44.015 42.059 0.169 0.000 1.236 48 L HN 0.828 nan 8.230 nan 0.000 0.410 49 S N 0.989 116.757 115.700 0.114 0.000 2.661 49 S HA 0.335 4.804 4.470 -0.001 0.000 0.265 49 S C 0.867 175.524 174.600 0.095 0.000 1.225 49 S CA -0.575 57.686 58.200 0.102 0.000 0.986 49 S CB 0.883 64.119 63.200 0.060 0.000 1.008 49 S HN 0.646 nan 8.310 nan 0.000 0.565 50 E N 0.613 120.854 120.200 0.067 0.000 2.150 50 E HA -0.059 4.290 4.350 -0.001 0.000 0.193 50 E C 2.087 178.715 176.600 0.047 0.000 0.985 50 E CA 0.975 57.403 56.400 0.047 0.000 0.814 50 E CB -0.682 29.033 29.700 0.025 0.000 0.752 50 E HN 0.878 nan 8.360 nan 0.000 0.466 51 G N 1.621 110.444 108.800 0.038 0.000 2.408 51 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.217 51 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.217 51 G C 0.873 175.812 174.900 0.065 0.000 1.150 51 G CA 0.647 45.769 45.100 0.037 0.000 0.776 51 G HN 0.335 nan 8.290 nan 0.000 0.542 55 Y N 1.215 121.514 120.300 -0.003 0.000 2.145 55 Y HA 0.036 4.586 4.550 -0.001 0.000 0.286 55 Y C 1.732 177.629 175.900 -0.004 0.000 1.145 55 Y CA 2.565 60.659 58.100 -0.009 0.000 1.148 55 Y CB -0.213 38.230 38.460 -0.028 0.000 0.981 55 Y HN 0.231 nan 8.280 nan 0.000 0.507 56 G N -0.737 108.117 108.800 0.089 0.000 2.494 56 G HA2 0.276 4.235 3.960 -0.001 0.000 0.216 56 G HA3 0.276 4.235 3.960 -0.001 0.000 0.216 56 G C 1.002 175.885 174.900 -0.027 0.000 1.140 56 G CA 0.498 45.597 45.100 -0.001 0.000 0.801 56 G HN 0.896 nan 8.290 nan 0.000 0.536 57 G N 0.007 108.809 108.800 0.003 0.000 2.641 57 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.254 57 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.254 57 G C 0.839 175.753 174.900 0.024 0.000 1.315 57 G CA 0.473 45.573 45.100 0.000 0.000 0.907 57 G HN 0.506 nan 8.290 nan 0.000 0.572 58 R N 0.169 120.678 120.500 0.014 0.000 2.237 58 R HA 0.150 4.489 4.340 -0.001 0.000 0.219 58 R C 3.014 179.332 176.300 0.030 0.000 1.080 58 R CA 2.052 58.169 56.100 0.027 0.000 0.995 58 R CB -0.586 29.722 30.300 0.014 0.000 0.875 58 R HN 0.856 nan 8.270 nan 0.000 0.462 59 A N 0.796 123.624 122.820 0.014 0.000 1.873 59 A HA -0.163 4.157 4.320 -0.001 0.000 0.215 59 A C 1.925 179.528 177.584 0.031 0.000 1.186 59 A CA 1.078 53.123 52.037 0.013 0.000 0.616 59 A CB -0.450 18.544 19.000 -0.009 0.000 0.823 59 A HN 0.361 nan 8.150 nan 0.000 0.442 60 L N 0.356 121.604 121.223 0.041 0.000 2.044 60 L HA -0.091 4.249 4.340 -0.001 0.000 0.205 60 L C 2.749 179.669 176.870 0.083 0.000 1.075 60 L CA 2.994 57.873 54.840 0.064 0.000 0.747 60 L CB -1.068 41.041 42.059 0.083 0.000 0.903 60 L HN 0.551 nan 8.230 nan 0.000 0.435 61 T N -2.092 112.534 114.554 0.121 0.000 2.788 61 T HA -0.197 4.152 4.350 -0.001 0.000 0.268 61 T C 1.553 176.329 174.700 0.126 0.000 1.044 61 T CA 0.654 62.866 62.100 0.186 0.000 1.139 61 T CB -0.446 68.591 68.868 0.282 0.000 0.867 61 T HN 0.391 nan 8.240 nan 0.000 0.454 65 V N 1.249 121.157 119.914 -0.009 0.000 2.427 65 V HA -0.185 3.935 4.120 -0.001 0.000 0.248 65 V C 2.688 178.790 176.094 0.013 0.000 1.051 65 V CA 2.700 65.002 62.300 0.002 0.000 1.048 65 V CB -0.676 31.174 31.823 0.045 0.000 0.666 65 V HN 0.609 nan 8.190 nan 0.000 0.456 66 A N -0.057 122.774 122.820 0.018 0.000 1.855 66 A HA -0.104 4.216 4.320 -0.001 0.000 0.215 66 A C 2.184 179.775 177.584 0.011 0.000 1.191 66 A CA 1.577 53.624 52.037 0.017 0.000 0.613 66 A CB -0.549 18.463 19.000 0.019 0.000 0.829 66 A HN 0.469 nan 8.150 nan 0.000 0.442 67 L N -0.624 120.604 121.223 0.009 0.000 2.079 67 L HA -0.226 4.114 4.340 -0.001 0.000 0.210 67 L C 3.072 179.943 176.870 0.003 0.000 1.081 67 L CA 1.077 55.921 54.840 0.006 0.000 0.752 67 L CB -0.674 41.390 42.059 0.007 0.000 0.896 67 L HN 0.466 nan 8.230 nan 0.000 0.433 68 A N -0.192 122.627 122.820 -0.000 0.000 1.902 68 A HA -0.243 4.077 4.320 -0.001 0.000 0.217 68 A C 2.240 179.827 177.584 0.005 0.000 1.181 68 A CA 1.550 53.587 52.037 -0.002 0.000 0.623 68 A CB -0.421 18.573 19.000 -0.011 0.000 0.818 68 A HN 0.483 nan 8.150 nan 0.000 0.443 69 Q N -0.365 119.440 119.800 0.008 0.000 2.020 69 Q HA -0.189 4.150 4.340 -0.001 0.000 0.202 69 Q C 1.802 177.807 176.000 0.009 0.000 0.982 69 Q CA 1.640 57.450 55.803 0.011 0.000 0.838 69 Q CB -0.270 28.476 28.738 0.014 0.000 0.899 69 Q HN 0.757 nan 8.270 nan 0.000 0.423 70 E N 0.769 120.973 120.200 0.007 0.000 2.409 70 E HA 0.018 4.368 4.350 -0.001 0.000 0.198 70 E C 0.185 176.787 176.600 0.003 0.000 1.024 70 E CA 0.012 56.414 56.400 0.005 0.000 0.861 70 E CB -0.002 29.701 29.700 0.005 0.000 0.788 70 E HN 0.248 nan 8.360 nan 0.000 0.521 71 A N 1.381 124.203 122.820 0.003 0.000 2.483 71 A HA 0.050 4.369 4.320 -0.001 0.000 0.238 71 A C 0.658 178.242 177.584 0.001 0.000 1.070 71 A CA 0.069 52.106 52.037 0.000 0.000 0.770 71 A CB 0.259 19.260 19.000 0.001 0.000 1.008 71 A HN 0.139 nan 8.150 nan 0.000 0.497 72 R N 0.297 120.796 120.500 -0.003 0.000 2.449 72 R HA 0.242 4.581 4.340 -0.001 0.000 0.262 72 R C -0.325 175.974 176.300 -0.002 0.000 1.006 72 R CA 0.341 56.439 56.100 -0.003 0.000 1.104 72 R CB -0.305 29.991 30.300 -0.006 0.000 1.206 72 R HN 0.670 nan 8.270 nan 0.000 0.538 73 V N -3.806 116.109 119.914 0.001 0.000 3.114 73 V HA 0.579 4.699 4.120 -0.001 0.000 0.308 73 V C -2.876 173.224 176.094 0.010 0.000 1.168 73 V CA -3.264 59.039 62.300 0.004 0.000 1.015 73 V CB 2.161 33.985 31.823 0.002 0.000 1.050 73 V HN -0.147 nan 8.190 nan 0.000 0.433 74 P HA 0.460 nan 4.420 nan 0.000 0.271 74 P C -0.970 176.341 177.300 0.019 0.000 1.220 74 P CA 0.083 63.195 63.100 0.020 0.000 0.768 74 P CB 0.975 32.691 31.700 0.027 0.000 0.848 75 V N 2.606 122.529 119.914 0.016 0.000 2.760 75 V HA 0.725 4.845 4.120 -0.001 0.000 0.309 75 V C -0.145 175.956 176.094 0.011 0.000 1.077 75 V CA -0.797 61.508 62.300 0.009 0.000 0.910 75 V CB 2.000 33.826 31.823 0.005 0.000 1.008 75 V HN 0.615 nan 8.190 nan 0.000 0.424 76 A N 3.638 126.455 122.820 -0.005 0.000 2.355 76 A HA 0.919 5.239 4.320 -0.001 0.000 0.324 76 A C -0.970 176.624 177.584 0.015 0.000 1.117 76 A CA -0.639 51.425 52.037 0.045 0.000 0.785 76 A CB 1.891 20.941 19.000 0.083 0.000 1.254 76 A HN 0.751 nan 8.150 nan 0.000 0.453 77 V N 3.590 123.555 119.914 0.085 0.000 2.349 77 V HA 0.311 4.431 4.120 -0.001 0.000 0.284 77 V C -0.419 175.698 176.094 0.038 0.000 1.014 77 V CA -0.297 61.949 62.300 -0.090 0.000 0.826 77 V CB 0.456 32.099 31.823 -0.300 0.000 1.009 77 V HN 0.946 nan 8.190 nan 0.000 0.431 78 H N 3.815 122.789 119.070 -0.161 0.000 2.499 78 H HA 0.534 5.090 4.556 -0.001 0.000 0.340 78 H C -0.646 174.757 175.328 0.124 0.000 1.148 78 H CA -1.032 55.026 56.048 0.016 0.000 1.215 78 H CB 2.765 32.559 29.762 0.053 0.000 1.529 78 H HN 0.442 nan 8.280 nan 0.000 0.510 79 L N 2.085 123.558 121.223 0.416 0.000 2.357 79 L HA 0.247 4.586 4.340 -0.001 0.000 0.273 79 L C -0.496 176.510 176.870 0.226 0.000 1.080 79 L CA -0.158 54.929 54.840 0.411 0.000 0.803 79 L CB 1.207 43.409 42.059 0.238 0.000 1.174 79 L HN 0.703 nan 8.230 nan 0.000 0.443 80 D N 2.345 122.839 120.400 0.158 0.000 2.787 80 D HA 0.330 4.970 4.640 -0.001 0.000 0.246 80 D C -0.804 175.513 176.300 0.029 0.000 1.150 80 D CA 0.017 54.048 54.000 0.051 0.000 0.864 80 D CB 0.560 41.431 40.800 0.119 0.000 1.481 80 D HN 0.655 nan 8.370 nan 0.000 0.509 81 H N 1.582 120.633 119.070 -0.032 0.000 2.672 81 H HA -0.101 4.454 4.556 -0.001 0.000 0.325 81 H C 0.414 175.719 175.328 -0.037 0.000 1.158 81 H CA 0.998 56.997 56.048 -0.081 0.000 1.134 81 H CB -1.367 28.298 29.762 -0.162 0.000 1.553 81 H HN 0.526 nan 8.280 nan 0.000 0.419 82 G N 0.464 109.296 108.800 0.053 0.000 2.441 82 G HA2 0.266 4.226 3.960 -0.001 0.000 0.243 82 G HA3 0.266 4.226 3.960 -0.001 0.000 0.243 82 G C 0.974 175.900 174.900 0.044 0.000 1.281 82 G CA 0.146 45.267 45.100 0.034 0.000 0.854 82 G HN 0.426 nan 8.290 nan 0.000 0.560 83 S N -0.668 115.051 115.700 0.031 0.000 2.524 83 S HA 0.345 4.815 4.470 -0.001 0.000 0.215 83 S C 0.902 175.534 174.600 0.053 0.000 0.986 83 S CA 0.460 58.682 58.200 0.037 0.000 0.911 83 S CB -0.013 63.193 63.200 0.011 0.000 0.805 83 S HN 1.346 nan 8.310 nan 0.000 0.501 84 S N -0.730 114.996 115.700 0.043 0.000 2.588 84 S HA 0.492 4.961 4.470 -0.001 0.000 0.269 84 S C -0.055 174.587 174.600 0.069 0.000 1.157 84 S CA -0.718 57.521 58.200 0.065 0.000 0.824 84 S CB 0.337 63.568 63.200 0.051 0.000 1.126 84 S HN 0.077 nan 8.310 nan 0.000 0.464 85 Y N 1.403 121.690 120.300 -0.021 0.000 2.242 85 Y HA 0.022 4.572 4.550 -0.001 0.000 0.291 85 Y C 1.937 177.813 175.900 -0.040 0.000 1.137 85 Y CA 2.303 60.382 58.100 -0.034 0.000 1.181 85 Y CB -0.295 38.145 38.460 -0.034 0.000 0.989 85 Y HN 0.829 nan 8.280 nan 0.000 0.527 86 E N -0.595 119.606 120.200 0.000 0.000 2.106 86 E HA -0.171 4.179 4.350 -0.001 0.000 0.192 86 E C 2.503 179.022 176.600 -0.136 0.000 0.984 86 E CA 1.282 57.634 56.400 -0.080 0.000 0.806 86 E CB -0.565 29.132 29.700 -0.005 0.000 0.750 86 E HN 0.323 nan 8.360 nan 0.000 0.458 87 S N -0.311 115.330 115.700 -0.098 0.000 2.382 87 S HA -0.136 4.334 4.470 -0.001 0.000 0.228 87 S C 1.967 176.461 174.600 -0.176 0.000 1.027 87 S CA 1.129 59.264 58.200 -0.109 0.000 0.991 87 S CB -0.182 62.984 63.200 -0.058 0.000 0.823 87 S HN 0.113 nan 8.310 nan 0.000 0.469 88 V N 2.172 121.964 119.914 -0.203 0.000 2.358 88 V HA -0.107 4.012 4.120 -0.001 0.000 0.246 88 V C 2.408 178.318 176.094 -0.306 0.000 1.047 88 V CA 1.623 63.776 62.300 -0.244 0.000 1.035 88 V CB -0.722 30.950 31.823 -0.251 0.000 0.658 88 V HN 0.468 nan 8.190 nan 0.000 0.452 89 L N -0.271 120.728 121.223 -0.372 0.000 2.012 89 L HA -0.257 4.083 4.340 -0.001 0.000 0.210 89 L C 2.650 179.374 176.870 -0.243 0.000 1.073 89 L CA 1.968 56.616 54.840 -0.320 0.000 0.748 89 L CB -0.727 41.149 42.059 -0.306 0.000 0.891 89 L HN 0.309 nan 8.230 nan 0.000 0.431 90 K N 0.053 120.314 120.400 -0.232 0.000 2.063 90 K HA -0.196 4.123 4.320 -0.001 0.000 0.208 90 K C 2.208 178.592 176.600 -0.359 0.000 1.048 90 K CA 1.536 57.684 56.287 -0.231 0.000 0.928 90 K CB -0.364 32.019 32.500 -0.195 0.000 0.713 90 K HN 0.316 nan 8.250 nan 0.000 0.442 91 A N 1.376 123.906 122.820 -0.484 0.000 1.933 91 A HA -0.129 4.191 4.320 -0.001 0.000 0.218 91 A C 2.127 179.390 177.584 -0.536 0.000 1.175 91 A CA 1.291 52.789 52.037 -0.900 0.000 0.628 91 A CB -0.588 17.987 19.000 -0.709 0.000 0.814 91 A HN 0.164 nan 8.150 nan 0.000 0.444 92 L N -1.349 119.714 121.223 -0.266 0.000 2.109 92 L HA -0.105 4.234 4.340 -0.001 0.000 0.207 92 L C 2.678 179.498 176.870 -0.083 0.000 1.086 92 L CA 1.461 56.232 54.840 -0.114 0.000 0.760 92 L CB -0.400 41.594 42.059 -0.109 0.000 0.910 92 L HN 0.373 nan 8.230 nan 0.000 0.437 93 R N 0.692 121.116 120.500 -0.126 0.000 2.096 93 R HA -0.135 4.205 4.340 -0.001 0.000 0.235 93 R C 1.764 178.037 176.300 -0.046 0.000 1.127 93 R CA 1.262 57.315 56.100 -0.079 0.000 0.968 93 R CB -0.188 30.056 30.300 -0.093 0.000 0.861 93 R HN 0.142 nan 8.270 nan 0.000 0.440 94 E N -0.424 119.726 120.200 -0.084 0.000 2.494 94 E HA 0.136 4.486 4.350 -0.001 0.000 0.193 94 E C 0.638 177.366 176.600 0.213 0.000 1.074 94 E CA 0.700 57.120 56.400 0.033 0.000 0.867 94 E CB 0.175 29.867 29.700 -0.014 0.000 0.924 94 E HN 0.564 nan 8.360 nan 0.000 0.502 95 G N 0.907 109.813 108.800 0.176 0.000 2.141 95 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.242 95 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.242 95 G C 0.041 175.130 174.900 0.315 0.000 0.982 95 G CA -0.256 44.968 45.100 0.205 0.000 0.662 95 G HN 0.142 nan 8.290 nan 0.000 0.527 96 F N 1.147 121.107 119.950 0.017 0.000 2.553 96 F HA 0.413 4.940 4.527 -0.001 0.000 0.356 96 F C 2.031 177.846 175.800 0.026 0.000 1.142 96 F CA 0.530 58.548 58.000 0.030 0.000 1.322 96 F CB 0.979 39.990 39.000 0.018 0.000 1.126 96 F HN 0.142 nan 8.300 nan 0.000 0.599 97 T N -2.713 111.947 114.554 0.177 0.000 3.054 97 T HA 0.360 4.710 4.350 -0.001 0.000 0.255 97 T C 0.063 174.804 174.700 0.068 0.000 1.035 97 T CA -0.086 62.084 62.100 0.117 0.000 0.941 97 T CB -0.145 68.784 68.868 0.103 0.000 1.026 97 T HN 0.325 nan 8.240 nan 0.000 0.533 98 S N 0.338 116.048 115.700 0.016 0.000 2.548 98 S HA 0.645 5.114 4.470 -0.001 0.000 0.278 98 S C -0.842 173.693 174.600 -0.109 0.000 1.150 98 S CA -0.701 57.384 58.200 -0.192 0.000 0.907 98 S CB 2.042 64.740 63.200 -0.836 0.000 1.108 98 S HN 0.705 nan 8.310 nan 0.000 0.459 102 D N 7.595 128.051 120.400 0.093 0.000 2.411 102 D HA 0.334 4.974 4.640 -0.001 0.000 0.225 102 D C -0.182 176.247 176.300 0.216 0.000 1.156 102 D CA -0.006 54.079 54.000 0.141 0.000 0.874 102 D CB 0.817 41.720 40.800 0.171 0.000 1.034 102 D HN 0.284 nan 8.370 nan 0.000 0.502 103 K N 1.836 122.349 120.400 0.189 0.000 2.592 103 K HA 0.069 4.388 4.320 -0.001 0.000 0.203 103 K C 1.418 178.038 176.600 0.034 0.000 1.070 103 K CA 0.043 56.413 56.287 0.138 0.000 1.062 103 K CB 0.459 32.983 32.500 0.040 0.000 0.814 103 K HN 0.414 nan 8.250 nan 0.000 0.502 104 S N 0.972 116.750 115.700 0.129 0.000 2.383 104 S HA -0.209 4.261 4.470 -0.001 0.000 0.229 104 S C 1.870 176.500 174.600 0.050 0.000 1.030 104 S CA 1.406 59.629 58.200 0.039 0.000 1.002 104 S CB -0.754 62.479 63.200 0.055 0.000 0.829 104 S HN 0.497 nan 8.310 nan 0.000 0.467 105 H N 1.617 120.691 119.070 0.006 0.000 2.518 105 H HA 0.169 4.724 4.556 -0.001 0.000 0.289 105 H C 0.405 175.741 175.328 0.014 0.000 1.051 105 H CA 0.926 56.982 56.048 0.012 0.000 1.280 105 H CB -0.587 29.183 29.762 0.014 0.000 1.380 105 H HN 0.384 nan 8.280 nan 0.000 0.566 106 E N 1.921 121.817 120.200 -0.506 0.000 2.322 106 E HA 0.089 4.439 4.350 -0.001 0.000 0.257 106 E C 0.035 176.559 176.600 -0.126 0.000 1.155 106 E CA -0.474 55.715 56.400 -0.350 0.000 0.936 106 E CB 0.748 30.225 29.700 -0.371 0.000 1.130 106 E HN 0.536 nan 8.360 nan 0.000 0.465 107 D N -0.844 119.518 120.400 -0.063 0.000 2.357 107 D HA -0.070 4.569 4.640 -0.001 0.000 0.242 107 D C 0.868 177.209 176.300 0.068 0.000 1.153 107 D CA -0.405 53.608 54.000 0.022 0.000 0.918 107 D CB 0.375 41.195 40.800 0.035 0.000 1.181 107 D HN 0.299 nan 8.370 nan 0.000 0.435 108 F N 0.581 120.520 119.950 -0.019 0.000 2.063 108 F HA -0.266 4.260 4.527 -0.001 0.000 0.298 108 F C 2.145 177.988 175.800 0.072 0.000 1.109 108 F CA 1.955 59.968 58.000 0.021 0.000 1.212 108 F CB -0.108 38.908 39.000 0.027 0.000 0.973 108 F HN 0.351 nan 8.300 nan 0.000 0.480 109 E N -0.346 119.946 120.200 0.153 0.000 2.058 109 E HA -0.181 4.169 4.350 -0.001 0.000 0.194 109 E C 2.252 178.831 176.600 -0.034 0.000 0.997 109 E CA 1.969 58.396 56.400 0.045 0.000 0.801 109 E CB -0.983 28.765 29.700 0.080 0.000 0.746 109 E HN 0.424 nan 8.360 nan 0.000 0.450 110 T N 1.848 116.386 114.554 -0.027 0.000 2.708 110 T HA -0.153 4.197 4.350 -0.001 0.000 0.266 110 T C 1.725 176.389 174.700 -0.061 0.000 1.037 110 T CA 1.402 63.471 62.100 -0.051 0.000 1.146 110 T CB -0.317 68.511 68.868 -0.067 0.000 0.865 110 T HN 0.087 nan 8.240 nan 0.000 0.435 111 N N 1.087 119.751 118.700 -0.060 0.000 2.036 111 N HA -0.113 4.627 4.740 -0.001 0.000 0.195 111 N C 1.876 177.409 175.510 0.038 0.000 1.037 111 N CA 1.241 54.291 53.050 -0.000 0.000 0.855 111 N CB -0.738 37.737 38.487 -0.021 0.000 1.033 111 N HN 0.205 nan 8.380 nan 0.000 0.423 112 V N 1.329 121.206 119.914 -0.061 0.000 2.332 112 V HA -0.184 3.936 4.120 -0.001 0.000 0.248 112 V C 2.700 178.686 176.094 -0.181 0.000 1.055 112 V CA 1.815 63.980 62.300 -0.225 0.000 1.038 112 V CB -0.533 31.090 31.823 -0.334 0.000 0.651 112 V HN 0.372 nan 8.190 nan 0.000 0.450 113 R N -0.247 120.181 120.500 -0.120 0.000 2.070 113 R HA -0.157 4.183 4.340 -0.001 0.000 0.233 113 R C 2.431 178.670 176.300 -0.101 0.000 1.137 113 R CA 1.634 57.670 56.100 -0.105 0.000 0.945 113 R CB -0.207 30.044 30.300 -0.081 0.000 0.845 113 R HN 0.476 nan 8.270 nan 0.000 0.430 114 E N -0.130 120.027 120.200 -0.072 0.000 2.058 114 E HA -0.165 4.184 4.350 -0.001 0.000 0.194 114 E C 1.991 178.571 176.600 -0.034 0.000 0.997 114 E CA 1.952 58.327 56.400 -0.041 0.000 0.801 114 E CB -0.467 29.230 29.700 -0.006 0.000 0.746 114 E HN 0.388 nan 8.360 nan 0.000 0.450 115 T N 1.249 115.771 114.554 -0.054 0.000 2.746 115 T HA -0.141 4.208 4.350 -0.001 0.000 0.267 115 T C 1.919 176.526 174.700 -0.155 0.000 1.039 115 T CA 1.525 63.571 62.100 -0.090 0.000 1.142 115 T CB -0.078 68.717 68.868 -0.123 0.000 0.866 115 T HN 0.138 nan 8.240 nan 0.000 0.444 116 K N 0.900 121.189 120.400 -0.184 0.000 2.097 116 K HA -0.046 4.273 4.320 -0.001 0.000 0.206 116 K C 2.471 178.993 176.600 -0.131 0.000 1.049 116 K CA 0.978 57.154 56.287 -0.185 0.000 0.933 116 K CB -0.049 32.345 32.500 -0.177 0.000 0.717 116 K HN 0.125 nan 8.250 nan 0.000 0.442 117 R N 0.193 120.633 120.500 -0.099 0.000 2.189 117 R HA -0.049 4.290 4.340 -0.001 0.000 0.218 117 R C 1.740 178.098 176.300 0.097 0.000 1.074 117 R CA 0.782 56.841 56.100 -0.068 0.000 0.991 117 R CB 0.180 30.364 30.300 -0.193 0.000 0.883 117 R HN 0.073 nan 8.270 nan 0.000 0.457 118 V N -0.182 119.769 119.914 0.062 0.000 2.535 118 V HA -0.132 3.987 4.120 -0.001 0.000 0.246 118 V C 2.204 178.245 176.094 -0.088 0.000 1.045 118 V CA 1.008 63.341 62.300 0.055 0.000 1.058 118 V CB 0.295 32.116 31.823 -0.004 0.000 0.689 118 V HN 0.121 nan 8.190 nan 0.000 0.461 119 V N 0.020 119.818 119.914 -0.193 0.000 2.407 119 V HA -0.274 3.845 4.120 -0.001 0.000 0.248 119 V C 2.371 178.245 176.094 -0.366 0.000 1.055 119 V CA 2.042 64.096 62.300 -0.410 0.000 1.049 119 V CB -0.624 30.926 31.823 -0.455 0.000 0.662 119 V HN 0.606 nan 8.190 nan 0.000 0.455 120 E N 0.056 120.161 120.200 -0.160 0.000 2.072 120 E HA -0.160 4.189 4.350 -0.001 0.000 0.191 120 E C 2.319 178.922 176.600 0.005 0.000 0.985 120 E CA 1.293 57.660 56.400 -0.055 0.000 0.801 120 E CB -0.269 29.415 29.700 -0.027 0.000 0.750 120 E HN 0.614 nan 8.360 nan 0.000 0.452 121 A N 1.155 123.992 122.820 0.029 0.000 1.898 121 A HA 0.021 4.341 4.320 -0.001 0.000 0.214 121 A C 2.322 179.904 177.584 -0.003 0.000 1.183 121 A CA 1.360 53.418 52.037 0.035 0.000 0.622 121 A CB -0.497 18.528 19.000 0.041 0.000 0.824 121 A HN 0.283 nan 8.150 nan 0.000 0.444 122 A N -0.659 122.140 122.820 -0.034 0.000 1.855 122 A HA -0.180 4.140 4.320 -0.001 0.000 0.215 122 A C 1.964 179.605 177.584 0.095 0.000 1.191 122 A CA 1.627 53.659 52.037 -0.008 0.000 0.613 122 A CB -1.129 17.840 19.000 -0.052 0.000 0.829 122 A HN 0.732 nan 8.150 nan 0.000 0.442 123 H N -0.742 118.307 119.070 -0.035 0.000 2.352 123 H HA -0.098 4.458 4.556 -0.001 0.000 0.299 123 H C 2.440 177.757 175.328 -0.017 0.000 1.097 123 H CA 0.665 56.696 56.048 -0.029 0.000 1.311 123 H CB -0.010 29.731 29.762 -0.035 0.000 1.377 123 H HN 0.564 nan 8.280 nan 0.000 0.504 124 A N 0.920 123.811 122.820 0.117 0.000 2.084 124 A HA -0.136 4.184 4.320 -0.001 0.000 0.221 124 A C 2.105 179.712 177.584 0.038 0.000 1.161 124 A CA 1.809 53.881 52.037 0.059 0.000 0.653 124 A CB -0.442 18.584 19.000 0.043 0.000 0.802 124 A HN 0.359 nan 8.150 nan 0.000 0.457 125 V N -5.333 114.606 119.914 0.041 0.000 3.159 125 V HA 0.614 4.733 4.120 -0.001 0.000 0.333 125 V C 1.012 177.124 176.094 0.031 0.000 1.424 125 V CA 0.407 62.724 62.300 0.027 0.000 1.125 125 V CB -0.703 31.130 31.823 0.017 0.000 1.075 125 V HN 1.461 nan 8.190 nan 0.000 0.482 126 G N 0.403 109.223 108.800 0.033 0.000 2.147 126 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.244 126 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.244 126 G C -0.025 174.901 174.900 0.043 0.000 1.005 126 G CA 0.229 45.341 45.100 0.021 0.000 0.713 126 G HN 0.935 nan 8.290 nan 0.000 0.515 127 V N 1.433 121.390 119.914 0.071 0.000 2.483 127 V HA 0.731 4.850 4.120 -0.001 0.000 0.295 127 V C 0.997 177.160 176.094 0.115 0.000 1.035 127 V CA -0.019 62.326 62.300 0.075 0.000 0.896 127 V CB 1.671 33.526 31.823 0.054 0.000 0.986 127 V HN 0.658 nan 8.190 nan 0.000 0.447 128 T N 1.732 116.338 114.554 0.087 0.000 2.874 128 T HA 0.715 5.065 4.350 -0.001 0.000 0.281 128 T C -0.265 174.359 174.700 -0.126 0.000 0.994 128 T CA -0.560 61.581 62.100 0.069 0.000 1.015 128 T CB 1.781 70.741 68.868 0.153 0.000 1.028 128 T HN 0.981 nan 8.240 nan 0.000 0.523 129 V N -1.069 118.642 119.914 -0.338 0.000 2.789 129 V HA 0.687 4.807 4.120 -0.001 0.000 0.311 129 V C -0.702 174.946 176.094 -0.743 0.000 1.073 129 V CA -1.015 61.025 62.300 -0.433 0.000 0.921 129 V CB 1.695 33.337 31.823 -0.300 0.000 1.009 129 V HN 1.161 nan 8.190 nan 0.000 0.426 130 E N 3.297 123.210 120.200 -0.478 0.000 2.191 130 E HA 0.771 5.120 4.350 -0.001 0.000 0.278 130 E C -0.448 176.098 176.600 -0.089 0.000 0.972 130 E CA -0.571 55.668 56.400 -0.267 0.000 0.804 130 E CB 1.819 31.611 29.700 0.154 0.000 1.110 130 E HN 1.246 nan 8.360 nan 0.000 0.394 131 A N 4.128 126.950 122.820 0.003 0.000 2.365 131 A HA 0.451 4.771 4.320 -0.001 0.000 0.318 131 A C -0.862 176.834 177.584 0.186 0.000 1.091 131 A CA -0.636 51.480 52.037 0.131 0.000 0.763 131 A CB 1.484 20.610 19.000 0.209 0.000 1.248 131 A HN 0.743 nan 8.150 nan 0.000 0.442 132 E N 0.794 121.091 120.200 0.161 0.000 2.199 132 E HA 0.583 4.933 4.350 -0.001 0.000 0.269 132 E C -2.065 174.490 176.600 -0.074 0.000 0.899 132 E CA -0.639 55.810 56.400 0.082 0.000 0.772 132 E CB 1.670 31.422 29.700 0.087 0.000 1.155 132 E HN 0.506 nan 8.360 nan 0.000 0.408 133 L N 4.384 125.532 121.223 -0.126 0.000 2.457 133 L HA 0.717 5.056 4.340 -0.001 0.000 0.266 133 L C -0.468 176.347 176.870 -0.092 0.000 0.979 133 L CA 0.422 55.098 54.840 -0.272 0.000 0.857 133 L CB 1.246 43.026 42.059 -0.466 0.000 1.213 133 L HN 0.700 nan 8.230 nan 0.000 0.418 134 G N 3.873 112.645 108.800 -0.046 0.000 2.315 134 G HA2 0.126 4.085 3.960 -0.001 0.000 0.296 134 G HA3 0.126 4.085 3.960 -0.001 0.000 0.296 134 G C -1.529 173.398 174.900 0.045 0.000 1.289 134 G CA -1.026 44.079 45.100 0.008 0.000 0.996 134 G HN 0.535 nan 8.290 nan 0.000 0.487 135 R N -0.420 120.117 120.500 0.062 0.000 2.513 135 R HA 0.634 4.974 4.340 -0.001 0.000 0.301 135 R C 0.179 176.541 176.300 0.104 0.000 0.968 135 R CA -0.750 55.399 56.100 0.083 0.000 0.872 135 R CB 1.926 32.268 30.300 0.070 0.000 1.177 135 R HN 0.459 nan 8.270 nan 0.000 0.444 153 T N 0.994 115.564 114.554 0.027 0.000 2.795 153 T HA 0.289 4.639 4.350 -0.001 0.000 0.282 153 T C -0.479 174.230 174.700 0.015 0.000 0.980 153 T CA -0.239 61.869 62.100 0.014 0.000 1.012 153 T CB 0.971 69.845 68.868 0.011 0.000 0.936 153 T HN 0.412 nan 8.240 nan 0.000 0.457 154 N N 4.361 123.065 118.700 0.008 0.000 2.444 154 N HA 0.246 4.986 4.740 -0.001 0.000 0.271 154 N C -1.105 174.416 175.510 0.017 0.000 1.069 154 N CA -2.171 50.883 53.050 0.006 0.000 0.965 154 N CB 1.187 39.665 38.487 -0.015 0.000 1.092 154 N HN 0.176 nan 8.380 nan 0.000 0.476 155 P HA -0.198 nan 4.420 nan 0.000 0.217 155 P C 0.142 177.464 177.300 0.037 0.000 1.148 155 P CA 1.540 64.658 63.100 0.031 0.000 0.828 155 P CB 0.415 32.131 31.700 0.026 0.000 0.783 156 E N -0.002 120.212 120.200 0.024 0.000 2.122 156 E HA -0.090 4.260 4.350 -0.001 0.000 0.190 156 E C 2.119 178.739 176.600 0.034 0.000 0.977 156 E CA 0.519 56.932 56.400 0.023 0.000 0.820 156 E CB -0.217 29.483 29.700 -0.000 0.000 0.770 156 E HN 0.415 nan 8.360 nan 0.000 0.462 157 E N 0.980 121.189 120.200 0.015 0.000 2.153 157 E HA -0.183 4.167 4.350 -0.001 0.000 0.194 157 E C 2.061 178.791 176.600 0.218 0.000 0.988 157 E CA 0.808 57.223 56.400 0.024 0.000 0.811 157 E CB -0.079 29.595 29.700 -0.043 0.000 0.746 157 E HN 0.200 nan 8.360 nan 0.000 0.466 158 A N 1.894 124.814 122.820 0.166 0.000 1.845 158 A HA -0.242 4.078 4.320 -0.001 0.000 0.215 158 A C 2.131 179.862 177.584 0.244 0.000 1.195 158 A CA 1.733 53.901 52.037 0.218 0.000 0.616 158 A CB -0.611 18.467 19.000 0.131 0.000 0.832 158 A HN 0.140 nan 8.150 nan 0.000 0.443 159 R N -0.179 120.413 120.500 0.154 0.000 2.112 159 R HA -0.194 4.146 4.340 -0.001 0.000 0.242 159 R C 1.979 178.367 176.300 0.147 0.000 1.137 159 R CA 2.304 58.477 56.100 0.121 0.000 0.944 159 R CB -0.536 29.812 30.300 0.079 0.000 0.857 159 R HN 0.554 nan 8.270 nan 0.000 0.435 160 I N 0.176 120.858 120.570 0.186 0.000 2.226 160 I HA -0.196 3.973 4.170 -0.001 0.000 0.245 160 I C 1.554 177.860 176.117 0.316 0.000 1.100 160 I CA 0.354 61.788 61.300 0.223 0.000 1.374 160 I CB -0.336 37.800 38.000 0.227 0.000 1.057 160 I HN 0.106 nan 8.210 nan 0.000 0.413 164 R N 1.556 122.004 120.500 -0.086 0.000 2.057 164 R HA 0.051 4.391 4.340 -0.001 0.000 0.229 164 R C 0.817 176.993 176.300 -0.206 0.000 1.136 164 R CA 1.785 57.813 56.100 -0.119 0.000 0.952 164 R CB -0.183 30.057 30.300 -0.100 0.000 0.848 164 R HN 0.283 nan 8.270 nan 0.000 0.430 165 T N -1.359 112.984 114.554 -0.352 0.000 2.781 165 T HA 0.319 4.669 4.350 -0.001 0.000 0.305 165 T C 0.765 175.291 174.700 -0.290 0.000 1.001 165 T CA -0.735 61.137 62.100 -0.380 0.000 0.950 165 T CB 1.653 70.150 68.868 -0.618 0.000 0.955 165 T HN 0.250 nan 8.240 nan 0.000 0.471 166 G N 2.835 111.522 108.800 -0.190 0.000 3.272 166 G HA2 0.361 4.321 3.960 -0.001 0.000 0.220 166 G HA3 0.361 4.321 3.960 -0.001 0.000 0.220 166 G C 0.738 175.566 174.900 -0.120 0.000 1.130 166 G CA -0.188 44.848 45.100 -0.106 0.000 1.657 166 G HN 1.220 nan 8.290 nan 0.000 0.557 167 A N -0.206 122.494 122.820 -0.201 0.000 2.455 167 A HA 0.276 4.596 4.320 -0.001 0.000 0.244 167 A C 1.232 178.735 177.584 -0.134 0.000 1.099 167 A CA 0.331 52.238 52.037 -0.217 0.000 0.786 167 A CB 0.509 19.378 19.000 -0.219 0.000 1.051 167 A HN 0.360 nan 8.150 nan 0.000 0.508 168 D N -1.770 118.485 120.400 -0.242 0.000 2.394 168 D HA 0.167 4.806 4.640 -0.001 0.000 0.226 168 D C -0.486 175.797 176.300 -0.029 0.000 0.990 168 D CA 1.330 55.243 54.000 -0.144 0.000 0.902 168 D CB 0.188 40.897 40.800 -0.151 0.000 1.038 168 D HN 0.645 nan 8.370 nan 0.000 0.499 169 Y N -0.308 120.005 120.300 0.022 0.000 2.562 169 Y HA 0.607 5.156 4.550 -0.001 0.000 0.345 169 Y C -1.016 174.906 175.900 0.035 0.000 1.045 169 Y CA -1.614 56.497 58.100 0.018 0.000 1.028 169 Y CB 1.415 39.879 38.460 0.007 0.000 1.297 169 Y HN -0.282 nan 8.280 nan 0.000 0.463 170 L N 2.235 123.569 121.223 0.185 0.000 2.365 170 L HA 0.980 5.320 4.340 -0.001 0.000 0.273 170 L C -0.974 175.966 176.870 0.117 0.000 1.000 170 L CA -0.867 54.061 54.840 0.145 0.000 0.819 170 L CB 1.818 43.962 42.059 0.142 0.000 1.284 170 L HN 0.900 nan 8.230 nan 0.000 0.418 171 A N 4.953 127.848 122.820 0.124 0.000 2.276 171 A HA 0.753 5.073 4.320 -0.001 0.000 0.316 171 A C -0.950 176.691 177.584 0.095 0.000 1.229 171 A CA -0.484 51.616 52.037 0.104 0.000 0.851 171 A CB 0.847 19.994 19.000 0.244 0.000 1.165 171 A HN 0.572 nan 8.150 nan 0.000 0.513 172 V N 1.504 121.452 119.914 0.055 0.000 2.769 172 V HA 0.668 4.788 4.120 -0.001 0.000 0.312 172 V C 0.661 176.779 176.094 0.041 0.000 1.058 172 V CA -0.488 61.836 62.300 0.040 0.000 0.952 172 V CB 1.844 33.678 31.823 0.019 0.000 1.019 172 V HN 1.103 nan 8.190 nan 0.000 0.445 173 A N 3.906 126.749 122.820 0.038 0.000 2.343 173 A HA 0.570 4.890 4.320 -0.001 0.000 0.305 173 A C 0.387 177.979 177.584 0.014 0.000 1.308 173 A CA -0.087 51.976 52.037 0.044 0.000 0.949 173 A CB -0.257 18.775 19.000 0.053 0.000 1.148 173 A HN 0.656 nan 8.150 nan 0.000 0.545 174 I N 1.394 121.952 120.570 -0.020 0.000 4.288 174 I HA 0.235 4.404 4.170 -0.001 0.000 0.331 174 I C 1.493 177.516 176.117 -0.158 0.000 1.322 174 I CA 1.185 62.422 61.300 -0.105 0.000 1.149 174 I CB 0.063 37.964 38.000 -0.165 0.000 1.112 174 I HN 0.855 nan 8.210 nan 0.000 0.403 175 G N 1.170 109.947 108.800 -0.038 0.000 2.870 175 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.216 175 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.216 175 G C 0.510 175.446 174.900 0.060 0.000 0.973 175 G CA 0.243 45.368 45.100 0.041 0.000 0.807 175 G HN 0.350 nan 8.290 nan 0.000 0.573 176 T N -0.562 114.015 114.554 0.039 0.000 2.814 176 T HA 0.757 5.107 4.350 -0.001 0.000 0.284 176 T C 0.231 174.991 174.700 0.100 0.000 0.998 176 T CA 0.382 62.522 62.100 0.068 0.000 0.935 176 T CB 1.805 70.712 68.868 0.066 0.000 1.167 176 T HN 1.686 nan 8.240 nan 0.000 0.545 177 S N -0.007 115.760 115.700 0.111 0.000 2.582 177 S HA 0.214 4.684 4.470 -0.001 0.000 0.296 177 S C -0.692 173.956 174.600 0.080 0.000 1.118 177 S CA -1.162 57.097 58.200 0.098 0.000 0.947 177 S CB -0.069 63.139 63.200 0.014 0.000 1.131 177 S HN 1.186 nan 8.310 nan 0.000 0.453 178 H N 1.817 120.911 119.070 0.040 0.000 3.226 178 H HA 0.568 5.123 4.556 -0.001 0.000 0.260 178 H C 0.525 175.869 175.328 0.028 0.000 0.967 178 H CA 0.450 56.516 56.048 0.029 0.000 1.435 178 H CB -0.459 29.297 29.762 -0.010 0.000 1.533 178 H HN 1.340 nan 8.280 nan 0.000 0.525 179 G N 0.618 109.437 108.800 0.030 0.000 2.316 179 G HA2 0.378 4.338 3.960 -0.001 0.000 0.296 179 G HA3 0.378 4.338 3.960 -0.001 0.000 0.296 179 G C -0.214 174.660 174.900 -0.043 0.000 1.399 179 G CA -0.333 44.769 45.100 0.003 0.000 0.833 179 G HN 0.652 nan 8.290 nan 0.000 0.565 180 A N -0.897 121.828 122.820 -0.160 0.000 2.251 180 A HA 0.561 4.881 4.320 -0.001 0.000 0.209 180 A C -0.068 177.102 177.584 -0.690 0.000 1.187 180 A CA 0.606 52.365 52.037 -0.462 0.000 0.823 180 A CB -0.294 18.307 19.000 -0.665 0.000 0.846 180 A HN 0.844 nan 8.150 nan 0.000 0.486 181 Y N -0.458 119.844 120.300 0.003 0.000 2.609 181 Y HA 0.332 4.881 4.550 -0.001 0.000 0.350 181 Y C 0.121 176.024 175.900 0.005 0.000 1.050 181 Y CA -0.932 57.173 58.100 0.008 0.000 1.290 181 Y CB 0.764 39.226 38.460 0.003 0.000 1.094 181 Y HN 0.057 nan 8.280 nan 0.000 0.583 182 K N 2.043 122.510 120.400 0.111 0.000 2.994 182 K HA 0.544 4.863 4.320 -0.001 0.000 0.231 182 K C 0.569 177.227 176.600 0.096 0.000 1.174 182 K CA 0.065 56.406 56.287 0.090 0.000 1.221 182 K CB 0.252 32.795 32.500 0.072 0.000 1.166 182 K HN 0.840 nan 8.250 nan 0.000 0.453 183 G N 0.611 109.474 108.800 0.105 0.000 2.318 183 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.367 183 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.367 183 G C -0.489 174.463 174.900 0.088 0.000 1.260 183 G CA -0.745 44.407 45.100 0.086 0.000 1.055 183 G HN 0.147 nan 8.290 nan 0.000 0.484 184 K N -0.707 119.734 120.400 0.068 0.000 2.386 184 K HA 0.343 4.663 4.320 -0.001 0.000 0.237 184 K C 2.537 179.171 176.600 0.058 0.000 1.122 184 K CA 0.524 56.848 56.287 0.062 0.000 0.838 184 K CB -0.427 32.098 32.500 0.042 0.000 1.364 184 K HN 0.590 nan 8.250 nan 0.000 0.440 185 G N 1.566 110.394 108.800 0.046 0.000 2.575 185 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.215 185 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.215 185 G C 0.433 175.363 174.900 0.050 0.000 1.262 185 G CA 0.484 45.608 45.100 0.041 0.000 0.807 185 G HN 0.187 nan 8.290 nan 0.000 0.567 186 R N 0.416 120.951 120.500 0.058 0.000 2.651 186 R HA 0.387 4.727 4.340 -0.001 0.000 0.278 186 R C -2.789 173.572 176.300 0.102 0.000 1.010 186 R CA -1.620 54.524 56.100 0.072 0.000 0.896 186 R CB 2.498 32.827 30.300 0.048 0.000 1.211 186 R HN 0.145 nan 8.270 nan 0.000 0.456 187 P HA 0.072 nan 4.420 nan 0.000 0.271 187 P C -0.951 176.456 177.300 0.179 0.000 1.218 187 P CA -0.248 62.932 63.100 0.132 0.000 0.780 187 P CB 0.458 32.221 31.700 0.105 0.000 0.901 188 F N 3.820 123.779 119.950 0.016 0.000 2.412 188 F HA 0.307 4.834 4.527 -0.001 0.000 0.348 188 F C -0.034 175.748 175.800 -0.031 0.000 1.102 188 F CA -0.860 57.139 58.000 -0.002 0.000 1.196 188 F CB 0.273 39.272 39.000 -0.002 0.000 1.144 188 F HN 0.090 nan 8.300 nan 0.000 0.541 189 I N 6.051 126.168 120.570 -0.755 0.000 2.641 189 I HA 0.060 4.229 4.170 -0.001 0.000 0.275 189 I C -0.385 175.037 176.117 -1.158 0.000 1.129 189 I CA -0.684 60.121 61.300 -0.824 0.000 1.094 189 I CB 0.686 38.362 38.000 -0.541 0.000 1.232 189 I HN 0.443 nan 8.210 nan 0.000 0.503 190 D N 4.806 124.409 120.400 -1.328 0.000 2.542 190 D HA -0.060 4.580 4.640 -0.001 0.000 0.242 190 D C 1.531 177.607 176.300 -0.372 0.000 1.207 190 D CA 0.414 53.955 54.000 -0.765 0.000 1.172 190 D CB 0.324 40.883 40.800 -0.401 0.000 1.126 190 D HN 0.320 nan 8.370 nan 0.000 0.500 191 H N 1.610 120.581 119.070 -0.166 0.000 2.352 191 H HA -0.105 4.451 4.556 -0.001 0.000 0.299 191 H C -0.848 174.458 175.328 -0.036 0.000 1.097 191 H CA 1.181 57.183 56.048 -0.078 0.000 1.311 191 H CB -1.049 28.687 29.762 -0.042 0.000 1.377 191 H HN 0.468 nan 8.280 nan 0.000 0.504 192 P HA -0.105 nan 4.420 nan 0.000 0.215 192 P C 1.769 179.094 177.300 0.043 0.000 1.153 192 P CA 1.338 64.481 63.100 0.072 0.000 0.853 192 P CB -0.088 31.660 31.700 0.080 0.000 0.788 193 R N -0.737 119.776 120.500 0.022 0.000 2.120 193 R HA -0.127 4.213 4.340 -0.001 0.000 0.234 193 R C 2.066 178.367 176.300 0.001 0.000 1.123 193 R CA 0.967 57.074 56.100 0.011 0.000 0.975 193 R CB -0.898 29.400 30.300 -0.002 0.000 0.866 193 R HN 0.102 nan 8.270 nan 0.000 0.446 194 L N 0.326 121.543 121.223 -0.011 0.000 2.005 194 L HA -0.024 4.315 4.340 -0.001 0.000 0.207 194 L C 2.191 179.073 176.870 0.020 0.000 1.072 194 L CA 2.145 56.983 54.840 -0.002 0.000 0.744 194 L CB -0.829 41.229 42.059 -0.001 0.000 0.895 194 L HN 0.153 nan 8.230 nan 0.000 0.433 195 A N -0.288 122.552 122.820 0.034 0.000 1.883 195 A HA -0.247 4.073 4.320 -0.001 0.000 0.217 195 A C 2.420 180.019 177.584 0.025 0.000 1.186 195 A CA 1.939 53.994 52.037 0.031 0.000 0.624 195 A CB -0.615 18.407 19.000 0.035 0.000 0.822 195 A HN 0.517 nan 8.150 nan 0.000 0.444 196 R N -0.585 119.931 120.500 0.026 0.000 2.083 196 R HA -0.116 4.224 4.340 -0.001 0.000 0.237 196 R C 2.009 178.323 176.300 0.025 0.000 1.137 196 R CA 1.806 57.920 56.100 0.025 0.000 0.951 196 R CB -0.513 29.802 30.300 0.025 0.000 0.851 196 R HN 0.617 nan 8.270 nan 0.000 0.434 197 I N 0.142 120.726 120.570 0.024 0.000 2.353 197 I HA -0.138 4.032 4.170 -0.001 0.000 0.248 197 I C 2.485 178.619 176.117 0.028 0.000 1.119 197 I CA 0.803 62.120 61.300 0.029 0.000 1.417 197 I CB -0.431 37.586 38.000 0.029 0.000 1.078 197 I HN 0.151 nan 8.210 nan 0.000 0.421 198 A N 1.133 123.966 122.820 0.022 0.000 2.070 198 A HA -0.179 4.141 4.320 -0.001 0.000 0.220 198 A C 2.253 179.847 177.584 0.018 0.000 1.159 198 A CA 1.415 53.462 52.037 0.017 0.000 0.656 198 A CB -0.367 18.640 19.000 0.012 0.000 0.800 198 A HN 0.369 nan 8.150 nan 0.000 0.453 199 K N -0.733 119.679 120.400 0.020 0.000 2.243 199 K HA 0.189 4.509 4.320 -0.001 0.000 0.201 199 K C 1.274 177.887 176.600 0.022 0.000 1.051 199 K CA 0.735 57.034 56.287 0.019 0.000 0.970 199 K CB -0.075 32.436 32.500 0.018 0.000 0.755 199 K HN 0.451 nan 8.250 nan 0.000 0.465 200 L N 0.580 121.819 121.223 0.028 0.000 2.554 200 L HA 0.111 4.450 4.340 -0.001 0.000 0.225 200 L C 0.039 176.933 176.870 0.040 0.000 1.104 200 L CA 0.005 54.865 54.840 0.033 0.000 0.866 200 L CB 0.891 42.972 42.059 0.038 0.000 1.047 200 L HN -0.173 nan 8.230 nan 0.000 0.468 201 V N 1.410 121.347 119.914 0.039 0.000 2.357 201 V HA 0.222 4.341 4.120 -0.001 0.000 0.281 201 V C -1.497 174.616 176.094 0.033 0.000 1.015 201 V CA -0.789 61.537 62.300 0.044 0.000 0.827 201 V CB 1.612 33.470 31.823 0.058 0.000 1.018 201 V HN -0.038 nan 8.190 nan 0.000 0.432 202 P HA 0.044 nan 4.420 nan 0.000 0.229 202 P C 0.640 177.953 177.300 0.022 0.000 1.160 202 P CA 0.440 63.551 63.100 0.019 0.000 0.777 202 P CB 0.590 32.300 31.700 0.017 0.000 0.814 203 A N 2.603 125.445 122.820 0.037 0.000 2.445 203 A HA 0.353 4.673 4.320 -0.001 0.000 0.242 203 A C -1.968 175.647 177.584 0.052 0.000 1.075 203 A CA -1.306 50.763 52.037 0.055 0.000 0.777 203 A CB -0.975 18.069 19.000 0.073 0.000 1.013 203 A HN 0.095 nan 8.150 nan 0.000 0.493 204 P HA 0.099 nan 4.420 nan 0.000 0.264 204 P C -0.742 176.577 177.300 0.031 0.000 1.183 204 P CA 0.536 63.639 63.100 0.004 0.000 0.763 204 P CB 0.358 32.029 31.700 -0.047 0.000 0.807 205 L N 2.767 123.979 121.223 -0.019 0.000 2.343 205 L HA 0.488 4.827 4.340 -0.001 0.000 0.275 205 L C 0.325 177.150 176.870 -0.074 0.000 1.056 205 L CA -1.148 53.683 54.840 -0.016 0.000 0.804 205 L CB 1.520 43.565 42.059 -0.022 0.000 1.203 205 L HN 0.132 nan 8.230 nan 0.000 0.440 206 V N 2.846 122.718 119.914 -0.071 0.000 2.628 206 V HA 0.426 4.545 4.120 -0.001 0.000 0.306 206 V C -0.568 175.395 176.094 -0.218 0.000 1.045 206 V CA -0.643 61.547 62.300 -0.183 0.000 0.905 206 V CB 2.252 33.968 31.823 -0.179 0.000 0.997 206 V HN 0.425 nan 8.190 nan 0.000 0.436 207 L N 4.455 125.494 121.223 -0.306 0.000 2.316 207 L HA 0.588 4.928 4.340 -0.001 0.000 0.280 207 L C -0.427 176.286 176.870 -0.260 0.000 1.006 207 L CA 0.050 54.760 54.840 -0.216 0.000 0.836 207 L CB 0.754 42.717 42.059 -0.159 0.000 1.221 207 L HN 0.631 nan 8.230 nan 0.000 0.418 208 H N 3.557 122.632 119.070 0.008 0.000 2.483 208 H HA 0.493 5.049 4.556 -0.001 0.000 0.338 208 H C 0.769 176.146 175.328 0.081 0.000 1.152 208 H CA 0.188 56.267 56.048 0.051 0.000 1.264 208 H CB 1.825 31.654 29.762 0.111 0.000 1.510 208 H HN 0.812 nan 8.280 nan 0.000 0.530 209 G N 1.339 110.291 108.800 0.253 0.000 2.272 209 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.280 209 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.280 209 G C 0.499 175.478 174.900 0.132 0.000 1.067 209 G CA 0.345 45.570 45.100 0.210 0.000 0.902 209 G HN 0.802 nan 8.290 nan 0.000 0.500 210 A N -0.123 122.758 122.820 0.103 0.000 2.842 210 A HA 0.747 5.066 4.320 -0.001 0.000 0.298 210 A C 1.120 178.767 177.584 0.104 0.000 1.293 210 A CA 0.791 52.880 52.037 0.086 0.000 0.959 210 A CB 0.185 19.219 19.000 0.056 0.000 1.119 210 A HN 0.753 nan 8.150 nan 0.000 0.564 211 S N -0.338 115.418 115.700 0.094 0.000 2.579 211 S HA 0.375 4.844 4.470 -0.001 0.000 0.275 211 S C 1.457 176.093 174.600 0.060 0.000 1.345 211 S CA 0.327 58.577 58.200 0.082 0.000 1.031 211 S CB 1.204 64.439 63.200 0.059 0.000 0.892 211 S HN 0.766 nan 8.310 nan 0.000 0.529 212 A N 2.226 125.073 122.820 0.045 0.000 2.195 212 A HA 0.272 4.591 4.320 -0.001 0.000 0.210 212 A C 0.804 178.395 177.584 0.011 0.000 1.165 212 A CA -0.127 51.924 52.037 0.023 0.000 0.806 212 A CB -0.368 18.630 19.000 -0.003 0.000 0.847 212 A HN 0.976 nan 8.150 nan 0.000 0.482 213 V N 1.193 121.107 119.914 -0.000 0.000 5.620 213 V HA -0.152 3.968 4.120 -0.001 0.000 0.192 213 V C -1.983 174.104 176.094 -0.011 0.000 0.714 213 V CA 0.350 62.636 62.300 -0.025 0.000 0.544 213 V CB -2.096 29.693 31.823 -0.057 0.000 0.189 213 V HN 0.609 nan 8.190 nan 0.000 0.450 214 P HA 0.004 nan 4.420 nan 0.000 0.265 214 P C 0.836 178.143 177.300 0.013 0.000 1.187 214 P CA 0.199 63.301 63.100 0.003 0.000 0.766 214 P CB 0.971 32.668 31.700 -0.005 0.000 0.820 215 Q N 2.892 122.705 119.800 0.021 0.000 2.135 215 Q HA -0.226 4.114 4.340 -0.001 0.000 0.204 215 Q C 1.871 177.890 176.000 0.031 0.000 0.981 215 Q CA 2.066 57.887 55.803 0.029 0.000 0.856 215 Q CB -0.450 28.308 28.738 0.032 0.000 0.902 215 Q HN 0.479 nan 8.270 nan 0.000 0.425 216 E N 0.002 120.216 120.200 0.024 0.000 2.077 216 E HA -0.205 4.145 4.350 -0.001 0.000 0.193 216 E C 1.981 178.602 176.600 0.035 0.000 0.989 216 E CA 1.135 57.549 56.400 0.024 0.000 0.800 216 E CB -0.750 28.957 29.700 0.012 0.000 0.746 216 E HN 0.388 nan 8.360 nan 0.000 0.452 217 L N 1.283 122.525 121.223 0.032 0.000 2.056 217 L HA -0.086 4.254 4.340 -0.001 0.000 0.207 217 L C 2.467 179.389 176.870 0.087 0.000 1.078 217 L CA 1.012 55.879 54.840 0.045 0.000 0.749 217 L CB -0.304 41.764 42.059 0.016 0.000 0.901 217 L HN -0.085 nan 8.230 nan 0.000 0.433 218 V N -0.288 119.669 119.914 0.073 0.000 2.332 218 V HA -0.303 3.816 4.120 -0.001 0.000 0.248 218 V C 2.478 178.658 176.094 0.143 0.000 1.055 218 V CA 2.051 64.421 62.300 0.117 0.000 1.038 218 V CB -0.573 31.294 31.823 0.073 0.000 0.651 218 V HN 0.503 nan 8.190 nan 0.000 0.450 219 E N -0.333 119.919 120.200 0.088 0.000 2.047 219 E HA -0.238 4.112 4.350 -0.001 0.000 0.191 219 E C 2.461 179.100 176.600 0.066 0.000 0.987 219 E CA 1.186 57.625 56.400 0.064 0.000 0.799 219 E CB -0.196 29.529 29.700 0.041 0.000 0.752 219 E HN 0.428 nan 8.360 nan 0.000 0.449 220 R N 0.122 120.670 120.500 0.079 0.000 2.073 220 R HA -0.176 4.164 4.340 -0.001 0.000 0.234 220 R C 2.271 178.644 176.300 0.121 0.000 1.134 220 R CA 1.271 57.417 56.100 0.077 0.000 0.952 220 R CB -0.303 30.041 30.300 0.073 0.000 0.850 220 R HN 0.135 nan 8.270 nan 0.000 0.433 221 F N 1.544 121.496 119.950 0.005 0.000 2.091 221 F HA -0.207 4.320 4.527 -0.001 0.000 0.299 221 F C 2.119 177.924 175.800 0.008 0.000 1.103 221 F CA 1.756 59.761 58.000 0.009 0.000 1.228 221 F CB -0.247 38.762 39.000 0.014 0.000 0.984 221 F HN -0.062 nan 8.300 nan 0.000 0.477 222 R N -0.024 120.423 120.500 -0.089 0.000 2.081 222 R HA -0.082 4.258 4.340 -0.001 0.000 0.235 222 R C 2.472 178.683 176.300 -0.149 0.000 1.131 222 R CA 1.247 57.235 56.100 -0.187 0.000 0.960 222 R CB -0.929 29.341 30.300 -0.050 0.000 0.856 222 R HN 0.363 nan 8.270 nan 0.000 0.436 223 A N 1.188 123.966 122.820 -0.072 0.000 1.978 223 A HA -0.097 4.223 4.320 -0.001 0.000 0.220 223 A C 1.924 179.463 177.584 -0.074 0.000 1.170 223 A CA 1.705 53.709 52.037 -0.054 0.000 0.636 223 A CB -0.377 18.610 19.000 -0.021 0.000 0.810 223 A HN 0.380 nan 8.150 nan 0.000 0.448 224 A N -0.805 121.955 122.820 -0.099 0.000 2.579 224 A HA 0.507 4.827 4.320 -0.001 0.000 0.273 224 A C 1.216 178.701 177.584 -0.165 0.000 1.363 224 A CA 0.817 52.795 52.037 -0.099 0.000 0.953 224 A CB -1.490 17.477 19.000 -0.055 0.000 1.034 224 A HN 2.085 nan 8.150 nan 0.000 0.536 225 G N -1.289 107.397 108.800 -0.190 0.000 2.828 225 G HA2 0.441 4.400 3.960 -0.001 0.000 0.463 225 G HA3 0.441 4.400 3.960 -0.001 0.000 0.463 225 G C 0.739 175.400 174.900 -0.397 0.000 1.394 225 G CA -0.117 44.857 45.100 -0.209 0.000 0.862 225 G HN 2.549 nan 8.290 nan 0.000 0.540 226 G N -0.856 107.734 108.800 -0.349 0.000 2.999 226 G HA2 0.376 4.336 3.960 -0.001 0.000 0.686 226 G HA3 0.376 4.336 3.960 -0.001 0.000 0.686 226 G C -0.500 174.097 174.900 -0.505 0.000 1.057 226 G CA 0.674 45.450 45.100 -0.540 0.000 0.784 226 G HN 1.291 nan 8.290 nan 0.000 0.575 227 E N -0.074 120.031 120.200 -0.157 0.000 2.195 227 E HA 0.731 5.081 4.350 -0.001 0.000 0.271 227 E C -0.256 176.489 176.600 0.242 0.000 0.923 227 E CA -0.935 55.473 56.400 0.013 0.000 0.790 227 E CB 2.529 32.249 29.700 0.034 0.000 1.155 227 E HN 0.697 nan 8.360 nan 0.000 0.402 228 I N 1.303 122.021 120.570 0.247 0.000 2.607 228 I HA 0.421 4.590 4.170 -0.001 0.000 0.290 228 I C 0.137 176.395 176.117 0.235 0.000 1.129 228 I CA -0.209 61.267 61.300 0.293 0.000 1.042 228 I CB 1.594 39.800 38.000 0.343 0.000 1.242 228 I HN 0.581 nan 8.210 nan 0.000 0.421 229 G N 4.924 113.930 108.800 0.344 0.000 2.590 229 G HA2 0.108 4.067 3.960 -0.001 0.000 0.276 229 G HA3 0.108 4.067 3.960 -0.001 0.000 0.276 229 G C -0.386 174.717 174.900 0.338 0.000 1.337 229 G CA -0.546 44.796 45.100 0.403 0.000 1.030 229 G HN 0.705 nan 8.290 nan 0.000 0.534 230 E N 0.746 121.139 120.200 0.321 0.000 1.954 230 E HA 0.274 4.623 4.350 -0.001 0.000 0.272 230 E C 0.801 177.514 176.600 0.188 0.000 1.170 230 E CA -0.186 56.340 56.400 0.210 0.000 1.101 230 E CB -0.237 29.563 29.700 0.167 0.000 1.076 230 E HN 0.540 nan 8.360 nan 0.000 0.449 231 A N 2.712 125.552 122.820 0.032 0.000 2.565 231 A HA 0.097 4.417 4.320 -0.001 0.000 0.237 231 A C 0.349 177.910 177.584 -0.038 0.000 1.053 231 A CA 0.312 52.268 52.037 -0.135 0.000 0.755 231 A CB 0.580 19.510 19.000 -0.118 0.000 0.980 231 A HN 0.365 nan 8.150 nan 0.000 0.506 232 S N 1.110 116.773 115.700 -0.061 0.000 2.614 232 S HA 0.698 5.168 4.470 -0.001 0.000 0.275 232 S C -0.106 174.498 174.600 0.007 0.000 1.161 232 S CA 0.153 58.362 58.200 0.015 0.000 0.969 232 S CB 1.038 64.280 63.200 0.070 0.000 1.059 232 S HN 1.728 nan 8.310 nan 0.000 0.482 233 G N 2.712 111.531 108.800 0.031 0.000 3.105 233 G HA2 0.625 4.584 3.960 -0.001 0.000 0.277 233 G HA3 0.625 4.584 3.960 -0.001 0.000 0.277 233 G C -0.981 173.964 174.900 0.074 0.000 1.375 233 G CA -0.767 44.358 45.100 0.040 0.000 0.962 233 G HN 0.634 nan 8.290 nan 0.000 0.541 234 I N 0.476 121.093 120.570 0.078 0.000 2.638 234 I HA 0.208 4.378 4.170 -0.001 0.000 0.286 234 I C 0.404 176.592 176.117 0.118 0.000 1.088 234 I CA -0.492 60.868 61.300 0.100 0.000 1.397 234 I CB 1.028 39.080 38.000 0.086 0.000 1.414 234 I HN 0.525 nan 8.210 nan 0.000 0.566 235 H N 6.874 125.980 119.070 0.059 0.000 2.562 235 H HA 0.218 4.773 4.556 -0.001 0.000 0.352 235 H C -1.826 173.542 175.328 0.067 0.000 1.125 235 H CA -1.026 55.058 56.048 0.059 0.000 1.379 235 H CB 1.325 31.125 29.762 0.064 0.000 1.464 235 H HN 0.263 nan 8.280 nan 0.000 0.563 236 P HA -0.166 nan 4.420 nan 0.000 0.215 236 P C 0.778 178.030 177.300 -0.079 0.000 1.157 236 P CA 1.746 64.676 63.100 -0.284 0.000 0.868 236 P CB 0.274 31.751 31.700 -0.372 0.000 0.788 237 E N -0.476 119.729 120.200 0.007 0.000 2.118 237 E HA -0.202 4.148 4.350 -0.001 0.000 0.195 237 E C 1.630 178.341 176.600 0.185 0.000 0.992 237 E CA 1.143 57.648 56.400 0.175 0.000 0.804 237 E CB -0.611 29.276 29.700 0.312 0.000 0.741 237 E HN 0.338 nan 8.360 nan 0.000 0.458 238 D N 0.700 121.265 120.400 0.274 0.000 2.144 238 D HA -0.138 4.502 4.640 -0.001 0.000 0.199 238 D C 1.965 178.417 176.300 0.253 0.000 0.984 238 D CA 0.788 54.983 54.000 0.324 0.000 0.834 238 D CB -0.029 40.923 40.800 0.253 0.000 0.955 238 D HN 0.147 nan 8.370 nan 0.000 0.465 239 I N 1.283 121.953 120.570 0.166 0.000 2.202 239 I HA -0.184 3.985 4.170 -0.001 0.000 0.242 239 I C 2.241 178.446 176.117 0.146 0.000 1.091 239 I CA 0.919 62.313 61.300 0.157 0.000 1.368 239 I CB -0.768 37.351 38.000 0.199 0.000 1.058 239 I HN -0.055 nan 8.210 nan 0.000 0.410 240 K N 1.031 121.502 120.400 0.118 0.000 2.074 240 K HA -0.222 4.097 4.320 -0.001 0.000 0.209 240 K C 2.064 178.700 176.600 0.060 0.000 1.048 240 K CA 1.367 57.706 56.287 0.086 0.000 0.926 240 K CB -0.358 32.175 32.500 0.056 0.000 0.713 240 K HN 0.342 nan 8.250 nan 0.000 0.444 241 K N 0.328 120.755 120.400 0.044 0.000 2.116 241 K HA 0.004 4.324 4.320 -0.001 0.000 0.203 241 K C 2.084 178.724 176.600 0.066 0.000 1.052 241 K CA 0.907 57.166 56.287 -0.047 0.000 0.952 241 K CB -0.015 32.265 32.500 -0.368 0.000 0.729 241 K HN 0.057 nan 8.250 nan 0.000 0.446 242 A N 1.495 124.438 122.820 0.205 0.000 1.902 242 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 242 A C 2.054 179.672 177.584 0.056 0.000 1.181 242 A CA 1.398 53.531 52.037 0.160 0.000 0.623 242 A CB -0.576 18.482 19.000 0.097 0.000 0.818 242 A HN 0.320 nan 8.150 nan 0.000 0.443 243 I N 0.591 121.187 120.570 0.044 0.000 2.113 243 I HA -0.279 3.890 4.170 -0.001 0.000 0.238 243 I C 2.961 179.081 176.117 0.005 0.000 1.070 243 I CA 1.733 63.037 61.300 0.007 0.000 1.332 243 I CB -0.451 37.575 38.000 0.044 0.000 1.044 243 I HN 0.533 nan 8.210 nan 0.000 0.402 244 S N 1.300 117.013 115.700 0.022 0.000 2.402 244 S HA -0.187 4.282 4.470 -0.001 0.000 0.233 244 S C 1.886 176.488 174.600 0.003 0.000 1.030 244 S CA 1.230 59.437 58.200 0.011 0.000 1.003 244 S CB -0.885 62.319 63.200 0.007 0.000 0.813 244 S HN 0.455 nan 8.310 nan 0.000 0.477 245 L N 0.587 121.818 121.223 0.013 0.000 2.554 245 L HA 0.287 4.626 4.340 -0.001 0.000 0.226 245 L C 1.989 178.860 176.870 0.002 0.000 1.137 245 L CA 0.567 55.417 54.840 0.017 0.000 0.863 245 L CB -0.185 41.904 42.059 0.050 0.000 0.985 245 L HN 0.694 nan 8.230 nan 0.000 0.451 246 G N -0.881 107.910 108.800 -0.016 0.000 2.425 246 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.177 246 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.177 246 G C 0.180 175.044 174.900 -0.060 0.000 0.999 246 G CA -0.736 44.342 45.100 -0.035 0.000 0.723 246 G HN 0.002 nan 8.290 nan 0.000 0.491 247 I N 2.346 122.878 120.570 -0.064 0.000 2.581 247 I HA 0.422 4.591 4.170 -0.001 0.000 0.285 247 I C 1.461 177.484 176.117 -0.156 0.000 1.129 247 I CA 0.966 62.202 61.300 -0.106 0.000 1.397 247 I CB 0.838 38.775 38.000 -0.105 0.000 1.399 247 I HN 0.265 nan 8.210 nan 0.000 0.537 248 A N 6.879 129.585 122.820 -0.190 0.000 2.288 248 A HA 0.132 4.452 4.320 -0.001 0.000 0.216 248 A C 0.884 178.290 177.584 -0.296 0.000 1.199 248 A CA 0.072 51.963 52.037 -0.244 0.000 0.891 248 A CB 0.367 19.227 19.000 -0.234 0.000 0.923 248 A HN 0.663 nan 8.150 nan 0.000 0.500 249 K N 0.460 120.667 120.400 -0.322 0.000 2.507 249 K HA 0.587 4.907 4.320 -0.001 0.000 0.251 249 K C -2.137 174.185 176.600 -0.464 0.000 0.943 249 K CA -0.612 55.438 56.287 -0.395 0.000 0.794 249 K CB 1.130 33.417 32.500 -0.355 0.000 1.188 249 K HN 0.031 nan 8.250 nan 0.000 0.428 250 I N 3.447 123.644 120.570 -0.622 0.000 2.411 250 I HA 0.242 4.412 4.170 -0.001 0.000 0.284 250 I C -0.653 175.180 176.117 -0.474 0.000 1.012 250 I CA -0.661 60.276 61.300 -0.605 0.000 1.119 250 I CB 1.291 38.702 38.000 -0.981 0.000 1.261 250 I HN 0.507 nan 8.210 nan 0.000 0.448 251 N N 3.913 122.424 118.700 -0.314 0.000 2.492 251 N HA 0.401 5.140 4.740 -0.001 0.000 0.262 251 N C -0.542 174.922 175.510 -0.076 0.000 1.202 251 N CA 0.222 53.175 53.050 -0.161 0.000 0.926 251 N CB 0.622 39.167 38.487 0.096 0.000 1.078 251 N HN 0.516 nan 8.380 nan 0.000 0.454 252 T N 0.445 114.947 114.554 -0.085 0.000 2.928 252 T HA 0.314 4.664 4.350 -0.001 0.000 0.296 252 T C 0.098 174.888 174.700 0.150 0.000 1.000 252 T CA -0.538 61.599 62.100 0.061 0.000 0.989 252 T CB 2.052 70.987 68.868 0.111 0.000 1.005 252 T HN 0.484 nan 8.240 nan 0.000 0.442 253 D N 1.386 121.877 120.400 0.152 0.000 2.712 253 D HA 0.039 4.678 4.640 -0.001 0.000 0.181 253 D C 1.968 178.342 176.300 0.123 0.000 1.434 253 D CA 0.443 54.532 54.000 0.148 0.000 1.446 253 D CB -0.085 40.777 40.800 0.103 0.000 1.609 253 D HN 0.393 nan 8.370 nan 0.000 0.340 254 T N 1.374 115.977 114.554 0.081 0.000 2.624 254 T HA -0.193 4.157 4.350 -0.001 0.000 0.266 254 T C 0.992 175.711 174.700 0.032 0.000 1.050 254 T CA 2.125 64.246 62.100 0.035 0.000 1.163 254 T CB -0.565 68.308 68.868 0.008 0.000 0.861 254 T HN 0.231 nan 8.240 nan 0.000 0.443 255 D N 0.858 121.290 120.400 0.053 0.000 2.221 255 D HA -0.034 4.606 4.640 -0.001 0.000 0.204 255 D C 2.119 178.459 176.300 0.067 0.000 0.982 255 D CA 0.727 54.752 54.000 0.042 0.000 0.857 255 D CB -0.297 40.537 40.800 0.057 0.000 0.934 255 D HN 0.376 nan 8.370 nan 0.000 0.475 256 L N 0.265 121.565 121.223 0.129 0.000 2.044 256 L HA -0.047 4.292 4.340 -0.001 0.000 0.205 256 L C 2.608 179.627 176.870 0.249 0.000 1.075 256 L CA 0.826 55.764 54.840 0.164 0.000 0.747 256 L CB -0.301 41.917 42.059 0.265 0.000 0.903 256 L HN -0.090 nan 8.230 nan 0.000 0.435 257 R N 0.210 120.862 120.500 0.253 0.000 2.091 257 R HA -0.152 4.188 4.340 -0.001 0.000 0.238 257 R C 2.325 178.713 176.300 0.147 0.000 1.136 257 R CA 1.186 57.428 56.100 0.237 0.000 0.959 257 R CB -0.513 29.824 30.300 0.062 0.000 0.856 257 R HN 0.303 nan 8.270 nan 0.000 0.437 258 L N 0.349 121.572 121.223 0.001 0.000 1.989 258 L HA -0.227 4.112 4.340 -0.001 0.000 0.211 258 L C 2.716 179.567 176.870 -0.031 0.000 1.071 258 L CA 1.500 56.249 54.840 -0.151 0.000 0.749 258 L CB -0.606 41.338 42.059 -0.192 0.000 0.890 258 L HN 0.291 nan 8.230 nan 0.000 0.431 259 A N -0.505 122.338 122.820 0.039 0.000 1.883 259 A HA -0.298 4.022 4.320 -0.001 0.000 0.217 259 A C 2.139 179.785 177.584 0.104 0.000 1.186 259 A CA 1.762 53.832 52.037 0.055 0.000 0.624 259 A CB -0.956 18.060 19.000 0.026 0.000 0.822 259 A HN 0.408 nan 8.150 nan 0.000 0.444 260 F N 1.252 121.206 119.950 0.007 0.000 2.069 260 F HA -0.192 4.335 4.527 -0.001 0.000 0.298 260 F C 2.602 178.467 175.800 0.109 0.000 1.113 260 F CA 2.485 60.514 58.000 0.047 0.000 1.214 260 F CB -0.645 38.456 39.000 0.168 0.000 0.978 260 F HN 0.218 nan 8.300 nan 0.000 0.474 261 T N 0.516 115.259 114.554 0.315 0.000 2.788 261 T HA -0.140 4.210 4.350 -0.001 0.000 0.268 261 T C 2.182 177.008 174.700 0.209 0.000 1.044 261 T CA 1.174 63.414 62.100 0.234 0.000 1.139 261 T CB -0.822 68.183 68.868 0.229 0.000 0.867 261 T HN 0.380 nan 8.240 nan 0.000 0.454 262 A N 1.095 124.047 122.820 0.219 0.000 1.892 262 A HA -0.062 4.257 4.320 -0.001 0.000 0.218 262 A C 2.249 179.900 177.584 0.112 0.000 1.188 262 A CA 1.427 53.634 52.037 0.284 0.000 0.631 262 A CB -0.860 18.272 19.000 0.219 0.000 0.822 262 A HN 0.426 nan 8.150 nan 0.000 0.447 263 L N -0.890 120.344 121.223 0.018 0.000 2.109 263 L HA -0.093 4.246 4.340 -0.001 0.000 0.207 263 L C 2.529 179.357 176.870 -0.070 0.000 1.086 263 L CA 0.908 55.720 54.840 -0.046 0.000 0.760 263 L CB -0.257 41.742 42.059 -0.100 0.000 0.910 263 L HN 0.219 nan 8.230 nan 0.000 0.437 264 V N -0.201 119.639 119.914 -0.124 0.000 2.332 264 V HA -0.339 3.781 4.120 -0.001 0.000 0.248 264 V C 2.627 178.683 176.094 -0.065 0.000 1.055 264 V CA 1.865 64.108 62.300 -0.094 0.000 1.038 264 V CB -0.633 31.134 31.823 -0.093 0.000 0.651 264 V HN 0.427 nan 8.190 nan 0.000 0.450 265 R N 0.533 121.024 120.500 -0.016 0.000 2.070 265 R HA -0.210 4.130 4.340 -0.001 0.000 0.232 265 R C 2.373 178.651 176.300 -0.038 0.000 1.138 265 R CA 1.936 58.021 56.100 -0.024 0.000 0.936 265 R CB -0.586 29.716 30.300 0.003 0.000 0.839 265 R HN 0.823 nan 8.270 nan 0.000 0.429 266 E N 0.389 120.577 120.200 -0.021 0.000 2.153 266 E HA -0.124 4.225 4.350 -0.001 0.000 0.194 266 E C 1.487 178.075 176.600 -0.020 0.000 0.988 266 E CA 1.539 57.926 56.400 -0.022 0.000 0.811 266 E CB -0.307 29.385 29.700 -0.012 0.000 0.746 266 E HN 0.162 nan 8.360 nan 0.000 0.466 267 T N 1.728 116.272 114.554 -0.016 0.000 2.737 267 T HA -0.044 4.305 4.350 -0.001 0.000 0.265 267 T C 1.897 176.594 174.700 -0.004 0.000 1.038 267 T CA 1.033 63.134 62.100 0.002 0.000 1.144 267 T CB -0.176 68.714 68.868 0.036 0.000 0.866 267 T HN 0.109 nan 8.240 nan 0.000 0.434 268 L N 0.584 121.781 121.223 -0.044 0.000 2.217 268 L HA 0.066 4.405 4.340 -0.001 0.000 0.211 268 L C 2.875 179.718 176.870 -0.045 0.000 1.107 268 L CA 1.020 55.816 54.840 -0.073 0.000 0.783 268 L CB -0.626 41.327 42.059 -0.176 0.000 0.919 268 L HN 0.360 nan 8.230 nan 0.000 0.442 269 G N -0.184 108.591 108.800 -0.042 0.000 2.408 269 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.215 269 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.215 269 G C 1.542 176.430 174.900 -0.020 0.000 1.156 269 G CA 0.136 45.216 45.100 -0.033 0.000 0.793 269 G HN 0.286 nan 8.290 nan 0.000 0.535 270 K N 0.529 120.919 120.400 -0.016 0.000 2.444 270 K HA 0.122 4.442 4.320 -0.001 0.000 0.193 270 K C -0.194 176.405 176.600 -0.002 0.000 1.024 270 K CA 0.082 56.364 56.287 -0.009 0.000 1.077 270 K CB 0.292 32.787 32.500 -0.010 0.000 0.833 270 K HN 0.139 nan 8.250 nan 0.000 0.517 271 N N 0.610 119.311 118.700 0.002 0.000 2.732 271 N HA 0.102 4.842 4.740 -0.001 0.000 0.235 271 N C -2.608 172.916 175.510 0.023 0.000 1.466 271 N CA -0.845 52.213 53.050 0.013 0.000 0.751 271 N CB 1.648 40.145 38.487 0.017 0.000 1.317 271 N HN -0.171 nan 8.380 nan 0.000 0.525 272 P HA -0.110 nan 4.420 nan 0.000 0.216 272 P C 1.033 178.375 177.300 0.070 0.000 1.150 272 P CA 1.312 64.431 63.100 0.032 0.000 0.837 272 P CB 0.429 32.143 31.700 0.023 0.000 0.786 273 K N -0.584 119.862 120.400 0.076 0.000 2.439 273 K HA -0.056 4.264 4.320 -0.001 0.000 0.197 273 K C 0.718 177.416 176.600 0.163 0.000 1.041 273 K CA 0.351 56.714 56.287 0.125 0.000 0.970 273 K CB -0.249 32.303 32.500 0.087 0.000 0.773 273 K HN 0.117 nan 8.250 nan 0.000 0.479 274 E N 1.270 121.532 120.200 0.104 0.000 2.220 274 E HA -0.054 4.296 4.350 -0.001 0.000 0.272 274 E C -0.231 176.495 176.600 0.211 0.000 1.099 274 E CA -0.149 56.296 56.400 0.075 0.000 0.907 274 E CB 0.067 29.818 29.700 0.085 0.000 1.022 274 E HN 0.274 nan 8.360 nan 0.000 0.428 275 F N 1.503 121.531 119.950 0.130 0.000 2.772 275 F HA 0.399 4.925 4.527 -0.001 0.000 0.316 275 F C 0.057 175.953 175.800 0.159 0.000 1.114 275 F CA -0.966 57.137 58.000 0.171 0.000 1.191 275 F CB 0.279 39.340 39.000 0.102 0.000 1.065 275 F HN 0.201 nan 8.300 nan 0.000 0.534 276 D N 3.317 123.651 120.400 -0.110 0.000 2.365 276 D HA 0.235 4.875 4.640 -0.001 0.000 0.237 276 D C -1.756 174.410 176.300 -0.223 0.000 1.190 276 D CA -2.388 51.524 54.000 -0.147 0.000 0.867 276 D CB 1.790 42.452 40.800 -0.230 0.000 1.050 276 D HN -0.039 nan 8.370 nan 0.000 0.491 277 P HA -0.211 nan 4.420 nan 0.000 0.216 277 P C 1.254 178.113 177.300 -0.736 0.000 1.154 277 P CA 1.546 64.213 63.100 -0.722 0.000 0.865 277 P CB 0.032 31.590 31.700 -0.237 0.000 0.789 278 R N -0.694 119.598 120.500 -0.347 0.000 2.189 278 R HA -0.028 4.311 4.340 -0.001 0.000 0.223 278 R C 1.526 177.693 176.300 -0.222 0.000 1.092 278 R CA 1.016 56.977 56.100 -0.232 0.000 0.989 278 R CB -0.792 29.432 30.300 -0.125 0.000 0.876 278 R HN 0.101 nan 8.270 nan 0.000 0.457 279 K N 1.185 121.441 120.400 -0.241 0.000 2.211 279 K HA -0.113 4.207 4.320 -0.001 0.000 0.203 279 K C 1.751 178.322 176.600 -0.048 0.000 1.050 279 K CA 1.393 57.608 56.287 -0.119 0.000 0.945 279 K CB -0.171 32.289 32.500 -0.067 0.000 0.732 279 K HN 0.568 nan 8.250 nan 0.000 0.451 280 Y N -2.502 117.769 120.300 -0.049 0.000 2.498 280 Y HA 0.307 4.857 4.550 -0.001 0.000 0.259 280 Y C 1.688 177.502 175.900 -0.142 0.000 1.086 280 Y CA -0.264 57.787 58.100 -0.080 0.000 1.287 280 Y CB -0.515 37.912 38.460 -0.055 0.000 1.146 280 Y HN -0.217 nan 8.280 nan 0.000 0.523 281 L N 0.536 121.650 121.223 -0.183 0.000 2.307 281 L HA 0.214 4.554 4.340 -0.001 0.000 0.211 281 L C 2.490 179.323 176.870 -0.062 0.000 1.099 281 L CA 0.869 55.653 54.840 -0.093 0.000 0.816 281 L CB -0.586 41.487 42.059 0.024 0.000 0.952 281 L HN 0.467 nan 8.230 nan 0.000 0.455 282 G N 1.548 110.300 108.800 -0.080 0.000 2.453 282 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.215 282 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.215 282 G C -0.502 174.364 174.900 -0.056 0.000 1.201 282 G CA 0.707 45.778 45.100 -0.049 0.000 0.784 282 G HN 0.271 nan 8.290 nan 0.000 0.545 283 P HA -0.021 nan 4.420 nan 0.000 0.220 283 P C 1.842 179.079 177.300 -0.105 0.000 1.148 283 P CA 1.758 64.816 63.100 -0.070 0.000 0.803 283 P CB -0.049 31.618 31.700 -0.056 0.000 0.782 284 A N 0.637 123.342 122.820 -0.191 0.000 1.929 284 A HA -0.142 4.178 4.320 -0.001 0.000 0.216 284 A C 2.531 180.060 177.584 -0.092 0.000 1.176 284 A CA 1.258 53.082 52.037 -0.354 0.000 0.628 284 A CB -1.193 17.149 19.000 -1.096 0.000 0.816 284 A HN 0.063 nan 8.150 nan 0.000 0.444 285 R N -0.563 119.951 120.500 0.023 0.000 2.096 285 R HA -0.147 4.193 4.340 -0.001 0.000 0.235 285 R C 2.028 178.304 176.300 -0.040 0.000 1.127 285 R CA 1.520 57.662 56.100 0.069 0.000 0.968 285 R CB -0.195 30.149 30.300 0.074 0.000 0.861 285 R HN 0.418 nan 8.270 nan 0.000 0.440 286 E N 0.581 120.753 120.200 -0.047 0.000 2.058 286 E HA -0.166 4.184 4.350 -0.001 0.000 0.194 286 E C 1.786 178.344 176.600 -0.071 0.000 0.997 286 E CA 1.508 57.871 56.400 -0.060 0.000 0.801 286 E CB -0.240 29.428 29.700 -0.053 0.000 0.746 286 E HN 0.466 nan 8.360 nan 0.000 0.450 287 A N 0.462 123.243 122.820 -0.065 0.000 1.933 287 A HA -0.145 4.174 4.320 -0.001 0.000 0.218 287 A C 2.589 180.125 177.584 -0.079 0.000 1.175 287 A CA 1.605 53.606 52.037 -0.060 0.000 0.628 287 A CB -0.610 18.364 19.000 -0.043 0.000 0.814 287 A HN 0.174 nan 8.150 nan 0.000 0.444 288 V N 0.160 120.008 119.914 -0.110 0.000 2.427 288 V HA -0.242 3.878 4.120 -0.001 0.000 0.248 288 V C 2.508 178.483 176.094 -0.199 0.000 1.051 288 V CA 2.278 64.463 62.300 -0.192 0.000 1.048 288 V CB -0.616 30.959 31.823 -0.414 0.000 0.666 288 V HN 0.695 nan 8.190 nan 0.000 0.456 289 K N -0.146 120.150 120.400 -0.173 0.000 2.057 289 K HA -0.208 4.111 4.320 -0.001 0.000 0.207 289 K C 2.176 178.682 176.600 -0.156 0.000 1.049 289 K CA 1.487 57.672 56.287 -0.170 0.000 0.931 289 K CB -0.054 32.371 32.500 -0.126 0.000 0.714 289 K HN 0.365 nan 8.250 nan 0.000 0.440 290 E N 0.484 120.613 120.200 -0.119 0.000 2.077 290 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 290 E C 2.124 178.659 176.600 -0.108 0.000 0.989 290 E CA 0.914 57.254 56.400 -0.100 0.000 0.800 290 E CB -0.286 29.369 29.700 -0.074 0.000 0.746 290 E HN 0.136 nan 8.360 nan 0.000 0.452 291 V N 1.069 120.920 119.914 -0.106 0.000 2.343 291 V HA -0.219 3.901 4.120 -0.001 0.000 0.247 291 V C 2.556 178.574 176.094 -0.127 0.000 1.051 291 V CA 1.302 63.548 62.300 -0.090 0.000 1.036 291 V CB -0.440 31.350 31.823 -0.055 0.000 0.654 291 V HN 0.064 nan 8.190 nan 0.000 0.451 292 V N -0.333 119.446 119.914 -0.225 0.000 2.343 292 V HA -0.305 3.815 4.120 -0.001 0.000 0.247 292 V C 2.388 178.319 176.094 -0.272 0.000 1.051 292 V CA 2.152 64.201 62.300 -0.419 0.000 1.036 292 V CB -0.744 30.684 31.823 -0.659 0.000 0.654 292 V HN 0.534 nan 8.190 nan 0.000 0.451 293 K N 0.955 121.237 120.400 -0.197 0.000 2.002 293 K HA -0.171 4.149 4.320 -0.001 0.000 0.209 293 K C 2.435 178.964 176.600 -0.119 0.000 1.048 293 K CA 1.871 58.076 56.287 -0.136 0.000 0.930 293 K CB -0.462 31.971 32.500 -0.112 0.000 0.714 293 K HN 0.616 nan 8.250 nan 0.000 0.438 294 S N 0.867 116.496 115.700 -0.120 0.000 2.419 294 S HA -0.113 4.357 4.470 -0.001 0.000 0.233 294 S C 1.279 175.768 174.600 -0.186 0.000 1.016 294 S CA 0.253 58.379 58.200 -0.125 0.000 0.974 294 S CB -0.099 63.038 63.200 -0.105 0.000 0.786 294 S HN 0.086 nan 8.310 nan 0.000 0.492 298 L N 1.538 122.643 121.223 -0.197 0.000 2.013 298 L HA -0.110 4.230 4.340 -0.001 0.000 0.212 298 L C 1.839 178.694 176.870 -0.025 0.000 1.073 298 L CA 2.017 56.742 54.840 -0.191 0.000 0.753 298 L CB -0.377 41.462 42.059 -0.367 0.000 0.890 298 L HN 0.118 nan 8.230 nan 0.000 0.432 299 F N 0.597 120.572 119.950 0.043 0.000 2.502 299 F HA 0.281 4.808 4.527 -0.001 0.000 0.298 299 F C 2.092 177.944 175.800 0.086 0.000 1.111 299 F CA 0.368 58.403 58.000 0.058 0.000 1.445 299 F CB -1.265 37.774 39.000 0.066 0.000 1.081 299 F HN 0.265 nan 8.300 nan 0.000 0.558 300 G N -0.095 108.826 108.800 0.202 0.000 2.149 300 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.235 300 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.235 300 G C 1.038 175.952 174.900 0.022 0.000 1.018 300 G CA 0.596 45.766 45.100 0.116 0.000 0.728 300 G HN 0.509 nan 8.290 nan 0.000 0.508 301 S N -1.540 114.188 115.700 0.045 0.000 2.556 301 S HA 0.489 4.958 4.470 -0.001 0.000 0.216 301 S C 0.992 175.505 174.600 -0.146 0.000 0.970 301 S CA 0.444 58.573 58.200 -0.119 0.000 0.912 301 S CB 0.761 64.032 63.200 0.118 0.000 0.790 301 S HN 0.854 nan 8.310 nan 0.000 0.504 302 V N 2.410 122.270 119.914 -0.091 0.000 2.763 302 V HA 0.432 4.551 4.120 -0.001 0.000 0.306 302 V C 1.642 177.665 176.094 -0.117 0.000 1.059 302 V CA 0.785 63.036 62.300 -0.081 0.000 1.138 302 V CB -0.182 31.606 31.823 -0.059 0.000 0.940 302 V HN 0.728 nan 8.190 nan 0.000 0.489 303 G N 4.114 112.859 108.800 -0.092 0.000 2.258 303 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.274 303 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.274 303 G C 0.867 175.691 174.900 -0.127 0.000 1.021 303 G CA 0.445 45.491 45.100 -0.090 0.000 0.798 303 G HN 0.613 nan 8.290 nan 0.000 0.507 304 R N -0.537 119.859 120.500 -0.174 0.000 2.365 304 R HA 0.475 4.815 4.340 -0.001 0.000 0.223 304 R C 1.784 178.020 176.300 -0.106 0.000 0.899 304 R CA 0.756 56.714 56.100 -0.236 0.000 1.059 304 R CB -0.250 29.711 30.300 -0.565 0.000 1.086 304 R HN 0.682 nan 8.270 nan 0.000 0.522 305 A N 0.000 122.782 122.820 -0.063 0.000 2.254 305 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 305 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 305 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 305 A HN 0.000 nan 8.150 nan 0.000 0.486