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 1m06_1_G DATA FIRST_RESID 1 DATA SEQUENCE MYQNFVTKHD TAIQTSRFSV TGNVIPAAPT GNIPVINGGS ITAERAVVNL DATA SEQUENCE YANMNVSTSS DGSFIVAMKV DTSPTDPNCV ISAGVNLSFA GTSYPIVGIV DATA SEQUENCE RFESASEQPT SIAGSEVEHY PIEMSVGSGG VCSARDCATV DIHPRTSGNN DATA SEQUENCE VFVGVICSSA KWTSGRVIGT IATTQVIHEY QVLQPLK 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 0.000 176.161 176.300 -0.232 0.000 1.140 1 M CA 0.000 55.184 55.300 -0.193 0.000 0.988 1 M CB 0.000 32.558 32.600 -0.069 0.000 1.302 2 Y N 1.229 121.509 120.300 -0.032 0.000 2.425 2 Y HA 0.264 4.814 4.550 -0.000 0.000 0.331 2 Y C 0.423 176.247 175.900 -0.127 0.000 1.157 2 Y CA 0.145 58.219 58.100 -0.044 0.000 1.372 2 Y CB 0.517 38.966 38.460 -0.018 0.000 1.253 2 Y HN 0.445 nan 8.280 nan 0.000 0.536 3 Q N 3.538 123.287 119.800 -0.084 0.000 2.286 3 Q HA 0.066 4.406 4.340 -0.000 0.000 0.257 3 Q C -0.570 175.038 176.000 -0.652 0.000 0.941 3 Q CA -0.154 55.407 55.803 -0.403 0.000 0.912 3 Q CB 0.487 28.863 28.738 -0.604 0.000 1.192 3 Q HN 0.699 nan 8.270 nan 0.000 0.410 4 N N 4.036 122.470 118.700 -0.443 0.000 2.402 4 N HA 0.084 4.824 4.740 -0.000 0.000 0.252 4 N C -0.550 174.750 175.510 -0.351 0.000 1.118 4 N CA -0.166 52.700 53.050 -0.306 0.000 0.945 4 N CB 0.291 38.704 38.487 -0.124 0.000 1.147 4 N HN 0.572 nan 8.380 nan 0.000 0.495 5 F N 2.616 122.588 119.950 0.037 0.000 2.797 5 F HA 0.130 4.657 4.527 -0.000 0.000 0.302 5 F C 0.910 176.726 175.800 0.027 0.000 1.130 5 F CA -0.118 57.901 58.000 0.032 0.000 1.387 5 F CB 0.172 39.190 39.000 0.031 0.000 1.107 5 F HN 0.214 nan 8.300 nan 0.000 0.577 6 V N -0.245 119.756 119.914 0.145 0.000 2.532 6 V HA 0.643 4.763 4.120 -0.000 0.000 0.295 6 V C -0.197 175.936 176.094 0.065 0.000 1.041 6 V CA 0.006 62.364 62.300 0.098 0.000 0.926 6 V CB 1.790 33.656 31.823 0.072 0.000 0.992 6 V HN 0.116 nan 8.190 nan 0.000 0.457 7 T N 4.360 118.949 114.554 0.059 0.000 2.900 7 T HA 0.404 4.754 4.350 -0.000 0.000 0.303 7 T C 0.527 175.256 174.700 0.049 0.000 1.142 7 T CA -0.600 61.531 62.100 0.053 0.000 1.007 7 T CB 1.926 70.828 68.868 0.056 0.000 1.156 7 T HN 0.764 nan 8.240 nan 0.000 0.490 8 K N 0.800 121.239 120.400 0.065 0.000 2.296 8 K HA 0.042 4.362 4.320 -0.000 0.000 0.200 8 K C 0.160 176.831 176.600 0.119 0.000 1.048 8 K CA 0.577 56.907 56.287 0.073 0.000 0.966 8 K CB 0.001 32.543 32.500 0.070 0.000 0.754 8 K HN 0.589 nan 8.250 nan 0.000 0.466 9 H N -0.100 118.984 119.070 0.023 0.000 2.947 9 H HA 0.234 4.790 4.556 -0.000 0.000 0.354 9 H C -2.111 173.241 175.328 0.039 0.000 1.085 9 H CA -0.906 55.155 56.048 0.022 0.000 1.253 9 H CB 1.531 31.308 29.762 0.025 0.000 1.757 9 H HN -0.219 nan 8.280 nan 0.000 0.523 10 D N 3.633 123.611 120.400 -0.704 0.000 2.440 10 D HA 0.226 4.866 4.640 -0.000 0.000 0.239 10 D C -0.437 175.508 176.300 -0.592 0.000 1.084 10 D CA -0.287 53.443 54.000 -0.451 0.000 0.843 10 D CB 1.326 42.023 40.800 -0.171 0.000 1.097 10 D HN 0.582 nan 8.370 nan 0.000 0.531 11 T N 1.860 116.221 114.554 -0.322 0.000 2.916 11 T HA 0.430 4.780 4.350 -0.000 0.000 0.303 11 T C 0.649 175.431 174.700 0.137 0.000 1.025 11 T CA -0.487 61.620 62.100 0.013 0.000 1.142 11 T CB 0.978 69.954 68.868 0.181 0.000 0.947 11 T HN 0.444 nan 8.240 nan 0.000 0.544 12 A N 3.471 126.389 122.820 0.162 0.000 2.547 12 A HA 0.304 4.624 4.320 -0.000 0.000 0.233 12 A C 0.280 177.997 177.584 0.223 0.000 1.067 12 A CA -0.071 52.112 52.037 0.244 0.000 0.763 12 A CB -0.226 18.872 19.000 0.162 0.000 1.007 12 A HN 0.854 nan 8.150 nan 0.000 0.506 13 I N 1.754 122.451 120.570 0.212 0.000 2.355 13 I HA 0.198 4.368 4.170 -0.000 0.000 0.288 13 I C 1.026 177.148 176.117 0.008 0.000 0.999 13 I CA 0.002 61.302 61.300 0.001 0.000 1.163 13 I CB 1.436 39.262 38.000 -0.290 0.000 1.316 13 I HN 0.999 nan 8.210 nan 0.000 0.454 14 Q N 3.342 123.150 119.800 0.013 0.000 2.284 14 Q HA -0.244 4.096 4.340 -0.000 0.000 0.205 14 Q C -0.324 175.699 176.000 0.038 0.000 0.682 14 Q CA 1.754 57.566 55.803 0.015 0.000 1.401 14 Q CB -0.687 28.045 28.738 -0.010 0.000 1.643 14 Q HN 0.916 nan 8.270 nan 0.000 0.717 15 T N -4.909 109.683 114.554 0.062 0.000 2.865 15 T HA 0.630 4.980 4.350 -0.000 0.000 0.294 15 T C 0.170 174.922 174.700 0.086 0.000 1.119 15 T CA 0.244 62.386 62.100 0.070 0.000 1.007 15 T CB 1.913 70.823 68.868 0.070 0.000 1.225 15 T HN 0.414 nan 8.240 nan 0.000 0.515 16 S N -0.236 115.514 115.700 0.083 0.000 3.635 16 S HA -0.149 4.321 4.470 -0.000 0.000 0.328 16 S C 0.215 174.886 174.600 0.118 0.000 1.135 16 S CA 0.476 58.730 58.200 0.091 0.000 0.942 16 S CB -1.657 61.593 63.200 0.084 0.000 0.930 16 S HN 0.891 nan 8.310 nan 0.000 0.512 17 R N -0.179 120.399 120.500 0.129 0.000 2.598 17 R HA 0.833 5.173 4.340 -0.000 0.000 0.279 17 R C -0.588 175.865 176.300 0.255 0.000 0.984 17 R CA -0.439 55.756 56.100 0.158 0.000 0.999 17 R CB 1.009 31.373 30.300 0.108 0.000 1.114 17 R HN 0.249 nan 8.270 nan 0.000 0.493 18 F N -0.516 119.463 119.950 0.047 0.000 2.672 18 F HA 0.251 4.778 4.527 -0.000 0.000 0.311 18 F C -1.378 174.449 175.800 0.046 0.000 1.113 18 F CA -0.382 57.645 58.000 0.045 0.000 0.996 18 F CB 2.103 41.134 39.000 0.052 0.000 1.286 18 F HN 0.339 nan 8.300 nan 0.000 0.441 19 S N 3.586 118.936 115.700 -0.584 0.000 2.451 19 S HA 0.733 5.203 4.470 -0.000 0.000 0.301 19 S C -1.144 173.151 174.600 -0.509 0.000 1.116 19 S CA -0.695 57.284 58.200 -0.369 0.000 1.093 19 S CB 1.720 64.769 63.200 -0.252 0.000 1.017 19 S HN 0.441 nan 8.310 nan 0.000 0.482 20 V N 3.916 123.751 119.914 -0.132 0.000 2.398 20 V HA 0.651 4.771 4.120 -0.000 0.000 0.286 20 V C 0.517 176.601 176.094 -0.016 0.000 1.026 20 V CA -0.506 61.783 62.300 -0.019 0.000 0.868 20 V CB 1.208 33.115 31.823 0.140 0.000 0.982 20 V HN 1.058 nan 8.190 nan 0.000 0.443 21 T N 1.112 115.651 114.554 -0.025 0.000 2.773 21 T HA 0.945 5.295 4.350 -0.000 0.000 0.278 21 T C 0.330 175.011 174.700 -0.031 0.000 1.011 21 T CA -0.031 62.063 62.100 -0.010 0.000 1.014 21 T CB 1.721 70.598 68.868 0.014 0.000 1.293 21 T HN 1.770 nan 8.240 nan 0.000 0.554 22 G N 1.245 110.019 108.800 -0.044 0.000 2.499 22 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.232 22 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.232 22 G C -0.777 174.064 174.900 -0.097 0.000 1.251 22 G CA -0.233 44.832 45.100 -0.057 0.000 0.917 22 G HN 1.036 nan 8.290 nan 0.000 0.580 23 N N -1.103 117.540 118.700 -0.094 0.000 2.489 23 N HA 0.606 5.346 4.740 -0.000 0.000 0.284 23 N C -0.573 174.843 175.510 -0.157 0.000 1.158 23 N CA 0.282 53.255 53.050 -0.129 0.000 0.965 23 N CB 2.079 40.503 38.487 -0.105 0.000 1.195 23 N HN 1.157 nan 8.380 nan 0.000 0.506 24 V N 2.419 122.194 119.914 -0.231 0.000 2.488 24 V HA 0.412 4.532 4.120 -0.000 0.000 0.293 24 V C -1.439 174.458 176.094 -0.329 0.000 1.027 24 V CA -0.673 61.442 62.300 -0.307 0.000 0.862 24 V CB 0.655 32.170 31.823 -0.514 0.000 1.008 24 V HN 0.470 nan 8.190 nan 0.000 0.428 25 I N 9.665 130.099 120.570 -0.226 0.000 2.276 25 I HA 0.365 4.535 4.170 -0.000 0.000 0.290 25 I C -1.871 174.137 176.117 -0.183 0.000 1.109 25 I CA -2.187 58.996 61.300 -0.195 0.000 1.229 25 I CB 0.512 38.443 38.000 -0.114 0.000 1.452 25 I HN 0.451 nan 8.210 nan 0.000 0.497 26 P HA 0.215 nan 4.420 nan 0.000 0.269 26 P C -0.504 176.774 177.300 -0.037 0.000 1.217 26 P CA -0.073 62.925 63.100 -0.170 0.000 0.783 26 P CB 1.542 32.958 31.700 -0.473 0.000 0.898 27 A N 0.875 123.726 122.820 0.053 0.000 2.556 27 A HA 0.708 5.028 4.320 -0.000 0.000 0.294 27 A C -0.639 177.000 177.584 0.090 0.000 1.091 27 A CA -0.615 51.454 52.037 0.054 0.000 0.704 27 A CB 1.393 20.407 19.000 0.023 0.000 1.300 27 A HN 0.593 nan 8.150 nan 0.000 0.406 28 A N 1.439 124.301 122.820 0.070 0.000 2.322 28 A HA 0.661 4.981 4.320 -0.000 0.000 0.269 28 A C -1.211 176.403 177.584 0.050 0.000 1.094 28 A CA -1.178 50.901 52.037 0.070 0.000 0.807 28 A CB -0.112 18.919 19.000 0.052 0.000 1.047 28 A HN 0.599 nan 8.150 nan 0.000 0.487 29 P HA -0.168 nan 4.420 nan 0.000 0.221 29 P C 1.268 178.576 177.300 0.013 0.000 1.145 29 P CA 1.929 65.049 63.100 0.034 0.000 0.795 29 P CB -0.319 31.400 31.700 0.031 0.000 0.775 30 T N -3.858 110.703 114.554 0.012 0.000 2.995 30 T HA 0.098 4.448 4.350 -0.000 0.000 0.269 30 T C 1.417 176.118 174.700 0.001 0.000 1.091 30 T CA 0.852 62.954 62.100 0.003 0.000 1.128 30 T CB -0.669 68.202 68.868 0.005 0.000 0.891 30 T HN 0.103 nan 8.240 nan 0.000 0.492 31 G N 0.929 109.731 108.800 0.004 0.000 3.019 31 G HA2 0.543 4.503 3.960 -0.000 0.000 0.152 31 G HA3 0.543 4.503 3.960 -0.000 0.000 0.152 31 G C -0.965 173.926 174.900 -0.014 0.000 1.320 31 G CA -1.015 44.083 45.100 -0.004 0.000 1.013 31 G HN 0.327 nan 8.290 nan 0.000 0.593 32 N N -0.234 118.453 118.700 -0.021 0.000 2.476 32 N HA 0.453 5.193 4.740 -0.000 0.000 0.257 32 N C -0.862 174.621 175.510 -0.045 0.000 0.970 32 N CA -0.426 52.598 53.050 -0.043 0.000 0.938 32 N CB 1.600 40.059 38.487 -0.047 0.000 1.144 32 N HN 0.172 nan 8.380 nan 0.000 0.500 33 I N 3.197 123.730 120.570 -0.061 0.000 2.618 33 I HA 0.138 4.308 4.170 -0.000 0.000 0.284 33 I C -1.857 174.220 176.117 -0.067 0.000 1.146 33 I CA -1.907 59.366 61.300 -0.045 0.000 1.425 33 I CB 0.136 38.101 38.000 -0.058 0.000 1.383 33 I HN 0.346 nan 8.210 nan 0.000 0.562 34 P HA 0.033 nan 4.420 nan 0.000 0.265 34 P C -0.597 176.712 177.300 0.016 0.000 1.222 34 P CA 0.102 63.203 63.100 0.001 0.000 0.767 34 P CB 0.311 32.025 31.700 0.024 0.000 0.801 35 V N 6.352 126.251 119.914 -0.025 0.000 2.247 35 V HA 0.095 4.215 4.120 -0.000 0.000 0.262 35 V C 1.463 177.580 176.094 0.038 0.000 1.096 35 V CA -0.411 61.888 62.300 -0.002 0.000 0.895 35 V CB -0.270 31.515 31.823 -0.062 0.000 1.141 35 V HN 0.516 nan 8.190 nan 0.000 0.478 36 I N 0.383 121.014 120.570 0.102 0.000 3.056 36 I HA 0.157 4.327 4.170 -0.000 0.000 0.297 36 I C -0.208 175.979 176.117 0.116 0.000 0.926 36 I CA 0.875 62.241 61.300 0.111 0.000 2.458 36 I CB -0.834 37.253 38.000 0.146 0.000 1.527 36 I HN 0.465 nan 8.210 nan 0.000 1.090 37 N N 2.113 120.836 118.700 0.040 0.000 2.371 37 N HA 0.386 5.126 4.740 -0.000 0.000 0.280 37 N C 0.247 175.702 175.510 -0.092 0.000 1.084 37 N CA -0.149 52.863 53.050 -0.064 0.000 0.892 37 N CB 2.220 40.653 38.487 -0.090 0.000 1.653 37 N HN 0.314 nan 8.380 nan 0.000 0.480 38 G N -0.466 108.240 108.800 -0.156 0.000 2.695 38 G HA2 0.152 4.112 3.960 -0.000 0.000 0.205 38 G HA3 0.152 4.112 3.960 -0.000 0.000 0.205 38 G C 0.546 175.350 174.900 -0.159 0.000 1.068 38 G CA -0.117 44.927 45.100 -0.093 0.000 0.842 38 G HN 0.519 nan 8.290 nan 0.000 0.628 39 G N 0.903 109.461 108.800 -0.403 0.000 4.464 39 G HA2 0.383 4.343 3.960 -0.000 0.000 0.297 39 G HA3 0.383 4.343 3.960 -0.000 0.000 0.297 39 G C -0.154 174.451 174.900 -0.492 0.000 1.342 39 G CA -0.029 44.793 45.100 -0.463 0.000 1.335 39 G HN 0.175 nan 8.290 nan 0.000 0.609 40 S N 2.051 117.608 115.700 -0.239 0.000 2.429 40 S HA 0.228 4.698 4.470 -0.000 0.000 0.292 40 S C 1.407 175.985 174.600 -0.036 0.000 1.183 40 S CA -0.809 57.327 58.200 -0.107 0.000 1.088 40 S CB -0.357 62.863 63.200 0.033 0.000 1.018 40 S HN 0.447 nan 8.310 nan 0.000 0.511 41 I N 3.375 123.922 120.570 -0.039 0.000 3.524 41 I HA 0.317 4.487 4.170 -0.000 0.000 0.239 41 I C 1.156 177.285 176.117 0.021 0.000 1.291 41 I CA 0.024 61.327 61.300 0.004 0.000 1.048 41 I CB -0.686 37.332 38.000 0.031 0.000 1.528 41 I HN 0.592 nan 8.210 nan 0.000 0.814 42 T N -1.238 113.323 114.554 0.013 0.000 3.664 42 T HA 0.261 4.611 4.350 -0.000 0.000 0.301 42 T C 1.070 175.757 174.700 -0.021 0.000 0.877 42 T CA 0.355 62.448 62.100 -0.012 0.000 0.864 42 T CB -0.853 67.993 68.868 -0.035 0.000 1.209 42 T HN 0.932 nan 8.240 nan 0.000 0.764 43 A N 1.415 124.237 122.820 0.002 0.000 2.292 43 A HA 0.275 4.595 4.320 -0.000 0.000 0.205 43 A C 1.006 178.585 177.584 -0.009 0.000 1.243 43 A CA 1.522 53.562 52.037 0.004 0.000 0.783 43 A CB -0.939 18.078 19.000 0.028 0.000 0.760 43 A HN 0.692 nan 8.150 nan 0.000 0.498 44 E N -1.525 118.664 120.200 -0.018 0.000 2.328 44 E HA -0.203 4.147 4.350 -0.000 0.000 0.233 44 E C -0.441 176.159 176.600 0.001 0.000 1.219 44 E CA 0.822 57.209 56.400 -0.022 0.000 0.717 44 E CB -1.278 28.387 29.700 -0.058 0.000 1.210 44 E HN 0.537 nan 8.360 nan 0.000 0.381 45 R N -0.144 120.370 120.500 0.023 0.000 2.451 45 R HA 0.839 5.179 4.340 -0.000 0.000 0.307 45 R C -1.159 175.183 176.300 0.071 0.000 0.965 45 R CA 0.001 56.130 56.100 0.048 0.000 0.865 45 R CB 1.556 31.887 30.300 0.053 0.000 1.174 45 R HN 0.220 nan 8.270 nan 0.000 0.455 46 A N 2.155 125.031 122.820 0.094 0.000 2.517 46 A HA 0.668 4.988 4.320 -0.000 0.000 0.297 46 A C -1.557 176.102 177.584 0.124 0.000 1.050 46 A CA -0.614 51.483 52.037 0.101 0.000 0.694 46 A CB 1.812 20.863 19.000 0.086 0.000 1.277 46 A HN 0.334 nan 8.150 nan 0.000 0.400 47 V N 2.630 122.623 119.914 0.131 0.000 2.419 47 V HA 0.423 4.543 4.120 -0.000 0.000 0.287 47 V C -0.593 175.591 176.094 0.150 0.000 1.017 47 V CA -0.534 61.847 62.300 0.134 0.000 0.844 47 V CB 1.316 33.215 31.823 0.126 0.000 1.011 47 V HN 0.702 nan 8.190 nan 0.000 0.429 48 V N 4.659 124.664 119.914 0.151 0.000 2.398 48 V HA 0.426 4.546 4.120 -0.000 0.000 0.286 48 V C -0.016 176.162 176.094 0.141 0.000 1.026 48 V CA -0.613 61.800 62.300 0.188 0.000 0.868 48 V CB 1.943 33.891 31.823 0.208 0.000 0.982 48 V HN 0.924 nan 8.190 nan 0.000 0.443 49 N N 4.565 123.334 118.700 0.116 0.000 2.426 49 N HA 0.566 5.306 4.740 -0.000 0.000 0.275 49 N C -0.982 174.572 175.510 0.073 0.000 1.019 49 N CA -0.418 52.676 53.050 0.074 0.000 0.941 49 N CB 1.441 39.950 38.487 0.037 0.000 1.123 49 N HN 0.546 nan 8.380 nan 0.000 0.486 50 L N 2.785 124.053 121.223 0.074 0.000 2.307 50 L HA 0.405 4.745 4.340 -0.000 0.000 0.284 50 L C -1.151 175.773 176.870 0.091 0.000 1.023 50 L CA -0.700 54.175 54.840 0.059 0.000 0.810 50 L CB 0.900 42.978 42.059 0.032 0.000 1.231 50 L HN 0.724 nan 8.230 nan 0.000 0.423 51 Y N 4.120 124.376 120.300 -0.072 0.000 2.643 51 Y HA 0.547 5.097 4.550 -0.000 0.000 0.290 51 Y C -0.552 175.296 175.900 -0.086 0.000 1.064 51 Y CA -0.449 57.603 58.100 -0.080 0.000 1.205 51 Y CB 0.623 39.042 38.460 -0.068 0.000 1.130 51 Y HN 0.586 nan 8.280 nan 0.000 0.593 52 A N 1.752 124.391 122.820 -0.302 0.000 2.470 52 A HA 0.609 4.929 4.320 -0.000 0.000 0.271 52 A C -1.336 176.059 177.584 -0.315 0.000 1.269 52 A CA -0.992 50.884 52.037 -0.269 0.000 0.828 52 A CB 1.376 20.263 19.000 -0.188 0.000 1.374 52 A HN 0.435 nan 8.150 nan 0.000 0.454 53 N N 0.436 118.991 118.700 -0.241 0.000 2.443 53 N HA 0.362 5.102 4.740 -0.000 0.000 0.269 53 N C -1.380 174.005 175.510 -0.209 0.000 0.985 53 N CA -0.412 52.515 53.050 -0.205 0.000 0.921 53 N CB 1.169 39.561 38.487 -0.159 0.000 1.195 53 N HN 0.552 nan 8.380 nan 0.000 0.492 54 M N 3.401 122.885 119.600 -0.195 0.000 2.350 54 M HA 0.136 4.616 4.480 -0.000 0.000 0.338 54 M C -0.578 175.610 176.300 -0.188 0.000 1.559 54 M CA -0.042 55.109 55.300 -0.248 0.000 1.217 54 M CB -0.747 31.785 32.600 -0.113 0.000 1.808 54 M HN 0.417 nan 8.290 nan 0.000 0.458 55 N N 3.203 121.771 118.700 -0.220 0.000 2.392 55 N HA 0.389 5.129 4.740 -0.000 0.000 0.283 55 N C -1.328 174.098 175.510 -0.141 0.000 1.003 55 N CA -0.574 52.390 53.050 -0.144 0.000 0.892 55 N CB 1.309 39.725 38.487 -0.118 0.000 1.193 55 N HN 0.400 nan 8.380 nan 0.000 0.487 56 V N 3.211 123.079 119.914 -0.077 0.000 2.135 56 V HA 0.127 4.247 4.120 -0.000 0.000 0.287 56 V C 1.056 177.133 176.094 -0.029 0.000 1.607 56 V CA 0.046 62.319 62.300 -0.045 0.000 1.585 56 V CB -0.609 31.227 31.823 0.021 0.000 1.470 56 V HN 0.725 nan 8.190 nan 0.000 0.513 57 S N 1.201 116.873 115.700 -0.046 0.000 2.348 57 S HA -0.098 4.372 4.470 -0.000 0.000 0.219 57 S C 1.906 176.494 174.600 -0.019 0.000 1.033 57 S CA 1.605 59.786 58.200 -0.031 0.000 0.974 57 S CB 0.114 63.291 63.200 -0.039 0.000 0.868 57 S HN 0.744 nan 8.310 nan 0.000 0.459 58 T N 1.321 115.860 114.554 -0.024 0.000 2.975 58 T HA 0.084 4.434 4.350 -0.000 0.000 0.220 58 T C 0.959 175.665 174.700 0.008 0.000 1.011 58 T CA 0.492 62.586 62.100 -0.010 0.000 1.880 58 T CB -0.304 68.556 68.868 -0.014 0.000 1.348 58 T HN 0.280 nan 8.240 nan 0.000 0.415 59 S N 0.329 116.042 115.700 0.022 0.000 2.617 59 S HA 0.335 4.805 4.470 -0.000 0.000 0.283 59 S C 1.317 175.968 174.600 0.085 0.000 1.189 59 S CA -0.402 57.829 58.200 0.052 0.000 1.036 59 S CB 1.138 64.378 63.200 0.065 0.000 1.014 59 S HN 0.519 nan 8.310 nan 0.000 0.522 60 S N 1.433 117.195 115.700 0.102 0.000 2.496 60 S HA 0.093 4.563 4.470 -0.000 0.000 0.224 60 S C 0.021 174.765 174.600 0.239 0.000 0.996 60 S CA 0.250 58.536 58.200 0.143 0.000 0.927 60 S CB -0.581 62.675 63.200 0.093 0.000 0.774 60 S HN 0.835 nan 8.310 nan 0.000 0.524 61 D N -1.139 119.395 120.400 0.224 0.000 2.671 61 D HA 0.760 5.400 4.640 -0.000 0.000 0.232 61 D C 0.114 176.598 176.300 0.307 0.000 1.114 61 D CA -0.353 53.797 54.000 0.250 0.000 0.858 61 D CB 1.458 42.315 40.800 0.095 0.000 1.544 61 D HN 0.241 nan 8.370 nan 0.000 0.471 62 G N -0.100 108.946 108.800 0.410 0.000 2.398 62 G HA2 0.536 4.496 3.960 -0.000 0.000 0.251 62 G HA3 0.536 4.496 3.960 -0.000 0.000 0.251 62 G C -1.411 173.810 174.900 0.536 0.000 1.277 62 G CA -0.280 45.036 45.100 0.359 0.000 0.927 62 G HN 1.478 nan 8.290 nan 0.000 0.477 63 S N -1.358 114.576 115.700 0.391 0.000 2.587 63 S HA 0.816 5.286 4.470 -0.000 0.000 0.269 63 S C -1.153 173.639 174.600 0.321 0.000 1.154 63 S CA -0.411 58.036 58.200 0.412 0.000 0.824 63 S CB 1.794 65.133 63.200 0.231 0.000 1.118 63 S HN 2.133 nan 8.310 nan 0.000 0.462 64 F N -0.684 119.319 119.950 0.088 0.000 2.603 64 F HA 0.928 5.455 4.527 0.000 0.000 0.317 64 F C -1.280 174.547 175.800 0.046 0.000 1.066 64 F CA -1.583 56.427 58.000 0.017 0.000 0.941 64 F CB 0.742 39.721 39.000 -0.034 0.000 1.291 64 F HN 0.627 nan 8.300 nan 0.000 0.472 65 I N 1.945 122.531 120.570 0.027 0.000 2.646 65 I HA 0.567 4.737 4.170 -0.000 0.000 0.299 65 I C -1.191 174.966 176.117 0.067 0.000 1.036 65 I CA -1.369 59.905 61.300 -0.045 0.000 1.074 65 I CB 2.342 40.334 38.000 -0.014 0.000 1.258 65 I HN 0.461 nan 8.210 nan 0.000 0.430 66 V N 4.693 124.634 119.914 0.046 0.000 2.350 66 V HA 0.722 4.842 4.120 -0.000 0.000 0.285 66 V C 0.112 176.274 176.094 0.114 0.000 1.014 66 V CA -0.352 62.011 62.300 0.104 0.000 0.831 66 V CB 1.159 33.044 31.823 0.103 0.000 1.000 66 V HN 0.844 nan 8.190 nan 0.000 0.433 67 A N 6.449 129.354 122.820 0.141 0.000 2.386 67 A HA 1.086 5.406 4.320 -0.000 0.000 0.308 67 A C -0.591 177.087 177.584 0.156 0.000 1.128 67 A CA -0.798 51.348 52.037 0.181 0.000 0.789 67 A CB 2.010 21.193 19.000 0.305 0.000 1.325 67 A HN 0.937 nan 8.150 nan 0.000 0.437 68 M N -0.015 119.686 119.600 0.168 0.000 2.421 68 M HA 0.521 5.001 4.480 -0.000 0.000 0.287 68 M C -0.759 175.597 176.300 0.093 0.000 1.183 68 M CA -0.652 54.727 55.300 0.130 0.000 0.916 68 M CB 1.951 34.588 32.600 0.062 0.000 1.701 68 M HN 0.589 nan 8.290 nan 0.000 0.470 69 K N 1.825 122.224 120.400 -0.002 0.000 2.298 69 K HA 0.534 4.854 4.320 -0.000 0.000 0.280 69 K C -1.129 175.312 176.600 -0.266 0.000 1.032 69 K CA -0.472 55.603 56.287 -0.353 0.000 0.958 69 K CB 1.172 33.417 32.500 -0.425 0.000 0.978 69 K HN 0.686 nan 8.250 nan 0.000 0.472 70 V N 3.612 123.324 119.914 -0.337 0.000 2.649 70 V HA 0.006 4.126 4.120 -0.000 0.000 0.292 70 V C 0.200 176.177 176.094 -0.195 0.000 1.055 70 V CA -0.480 61.684 62.300 -0.226 0.000 1.023 70 V CB 1.338 33.025 31.823 -0.227 0.000 0.992 70 V HN 0.844 nan 8.190 nan 0.000 0.480 71 D N 3.074 123.391 120.400 -0.139 0.000 2.317 71 D HA 0.094 4.734 4.640 -0.000 0.000 0.252 71 D C 0.967 177.208 176.300 -0.097 0.000 1.174 71 D CA -0.047 53.891 54.000 -0.104 0.000 0.866 71 D CB 1.706 42.459 40.800 -0.077 0.000 1.127 71 D HN 0.748 nan 8.370 nan 0.000 0.467 72 T N 0.040 114.555 114.554 -0.065 0.000 3.163 72 T HA 0.081 4.431 4.350 -0.000 0.000 0.252 72 T C 1.523 176.263 174.700 0.067 0.000 1.056 72 T CA -0.221 61.879 62.100 0.000 0.000 0.947 72 T CB 0.107 69.001 68.868 0.043 0.000 1.016 72 T HN 0.131 nan 8.240 nan 0.000 0.554 73 S N 2.528 118.236 115.700 0.013 0.000 2.348 73 S HA 0.043 4.513 4.470 -0.000 0.000 0.221 73 S C -1.324 173.303 174.600 0.045 0.000 1.033 73 S CA 0.336 58.547 58.200 0.017 0.000 1.010 73 S CB -1.364 61.830 63.200 -0.010 0.000 0.891 73 S HN 0.500 nan 8.310 nan 0.000 0.442 74 P HA -0.010 nan 4.420 nan 0.000 0.261 74 P C 0.662 178.035 177.300 0.121 0.000 1.165 74 P CA 0.601 63.714 63.100 0.022 0.000 0.759 74 P CB 0.343 32.015 31.700 -0.046 0.000 0.772 75 T N -1.742 112.856 114.554 0.073 0.000 3.088 75 T HA -0.022 4.328 4.350 -0.000 0.000 0.259 75 T C 0.498 175.282 174.700 0.140 0.000 1.122 75 T CA 0.080 62.235 62.100 0.091 0.000 1.095 75 T CB -0.377 68.504 68.868 0.021 0.000 0.930 75 T HN 0.286 nan 8.240 nan 0.000 0.508 76 D N 3.780 124.226 120.400 0.077 0.000 2.455 76 D HA 0.054 4.694 4.640 -0.000 0.000 0.241 76 D C -1.033 175.299 176.300 0.052 0.000 1.138 76 D CA -1.054 52.965 54.000 0.033 0.000 0.877 76 D CB 1.535 42.318 40.800 -0.028 0.000 1.187 76 D HN 0.202 nan 8.370 nan 0.000 0.451 77 P HA -0.191 nan 4.420 nan 0.000 0.214 77 P C -0.255 176.979 177.300 -0.110 0.000 1.163 77 P CA 1.482 64.606 63.100 0.041 0.000 0.883 77 P CB 0.270 31.991 31.700 0.034 0.000 0.788 78 N N -1.610 117.025 118.700 -0.108 0.000 2.331 78 N HA 0.416 5.156 4.740 -0.000 0.000 0.280 78 N C -0.834 174.598 175.510 -0.130 0.000 1.155 78 N CA -0.877 52.084 53.050 -0.148 0.000 0.822 78 N CB 1.047 39.468 38.487 -0.109 0.000 1.619 78 N HN 0.225 nan 8.380 nan 0.000 0.476 79 C N -1.713 117.497 119.300 -0.151 0.000 2.913 79 C HA 0.849 5.309 4.460 -0.000 0.000 0.322 79 C C 0.362 175.274 174.990 -0.129 0.000 1.292 79 C CA -1.043 57.898 59.018 -0.128 0.000 1.649 79 C CB 1.099 28.760 27.740 -0.132 0.000 2.139 79 C HN 0.704 nan 8.230 nan 0.000 0.475 80 V N 1.507 121.358 119.914 -0.106 0.000 2.686 80 V HA 0.550 4.670 4.120 -0.000 0.000 0.295 80 V C -0.362 175.676 176.094 -0.093 0.000 1.055 80 V CA 0.013 62.255 62.300 -0.096 0.000 1.050 80 V CB 0.760 32.544 31.823 -0.065 0.000 0.984 80 V HN 0.764 nan 8.190 nan 0.000 0.482 81 I N 6.727 127.242 120.570 -0.092 0.000 2.468 81 I HA 0.387 4.557 4.170 -0.000 0.000 0.284 81 I C -0.086 176.021 176.117 -0.018 0.000 1.038 81 I CA -0.237 61.023 61.300 -0.066 0.000 1.083 81 I CB 1.953 39.889 38.000 -0.105 0.000 1.223 81 I HN 0.778 nan 8.210 nan 0.000 0.443 82 S N 4.960 120.693 115.700 0.055 0.000 2.593 82 S HA 0.939 5.409 4.470 -0.000 0.000 0.297 82 S C -0.431 174.243 174.600 0.122 0.000 1.112 82 S CA -0.602 57.680 58.200 0.136 0.000 1.043 82 S CB 2.429 65.789 63.200 0.267 0.000 1.054 82 S HN 0.705 nan 8.310 nan 0.000 0.516 83 A N 0.716 123.472 122.820 -0.106 0.000 2.539 83 A HA 0.903 5.223 4.320 -0.000 0.000 0.296 83 A C -0.209 176.998 177.584 -0.628 0.000 1.073 83 A CA -0.585 51.231 52.037 -0.368 0.000 0.700 83 A CB 1.501 20.414 19.000 -0.145 0.000 1.296 83 A HN 1.594 nan 8.150 nan 0.000 0.405 84 G N 0.298 108.681 108.800 -0.695 0.000 2.760 84 G HA2 0.667 4.627 3.960 -0.000 0.000 0.285 84 G HA3 0.667 4.627 3.960 -0.000 0.000 0.285 84 G C -0.795 174.019 174.900 -0.145 0.000 1.496 84 G CA 0.083 44.952 45.100 -0.385 0.000 1.026 84 G HN 1.871 nan 8.290 nan 0.000 0.536 85 V N -0.145 119.734 119.914 -0.057 0.000 2.769 85 V HA 0.803 4.923 4.120 -0.000 0.000 0.312 85 V C -1.033 175.084 176.094 0.039 0.000 1.061 85 V CA -1.459 60.844 62.300 0.006 0.000 0.931 85 V CB 2.359 34.197 31.823 0.025 0.000 1.010 85 V HN 0.496 nan 8.190 nan 0.000 0.433 86 N N 3.630 122.363 118.700 0.056 0.000 2.571 86 N HA 0.618 5.358 4.740 -0.000 0.000 0.286 86 N C -1.559 173.987 175.510 0.059 0.000 1.138 86 N CA -0.151 52.935 53.050 0.061 0.000 0.859 86 N CB 1.921 40.437 38.487 0.048 0.000 1.414 86 N HN 0.798 nan 8.380 nan 0.000 0.529 87 L N 0.793 122.067 121.223 0.086 0.000 2.409 87 L HA 0.490 4.830 4.340 -0.000 0.000 0.272 87 L C -0.048 176.834 176.870 0.019 0.000 0.980 87 L CA -0.602 54.244 54.840 0.010 0.000 0.826 87 L CB 2.198 44.310 42.059 0.089 0.000 1.268 87 L HN 0.289 nan 8.230 nan 0.000 0.407 88 S N 2.534 118.162 115.700 -0.119 0.000 2.449 88 S HA 0.728 5.198 4.470 -0.000 0.000 0.310 88 S C -0.961 173.540 174.600 -0.165 0.000 1.096 88 S CA -0.376 57.813 58.200 -0.018 0.000 1.095 88 S CB 0.424 63.622 63.200 -0.004 0.000 1.007 88 S HN 0.294 nan 8.310 nan 0.000 0.474 89 F N 2.746 122.724 119.950 0.047 0.000 2.443 89 F HA 0.583 5.110 4.527 -0.000 0.000 0.335 89 F C 1.177 176.987 175.800 0.018 0.000 1.104 89 F CA -0.789 57.244 58.000 0.055 0.000 1.013 89 F CB 1.488 40.556 39.000 0.113 0.000 1.136 89 F HN 0.721 nan 8.300 nan 0.000 0.470 90 A N 2.503 125.418 122.820 0.157 0.000 1.898 90 A HA 0.203 4.523 4.320 -0.000 0.000 0.216 90 A C 1.345 178.985 177.584 0.093 0.000 1.181 90 A CA 1.193 53.280 52.037 0.084 0.000 0.620 90 A CB -0.903 18.118 19.000 0.034 0.000 0.819 90 A HN 0.811 nan 8.150 nan 0.000 0.442 91 G N 0.714 109.596 108.800 0.138 0.000 2.347 91 G HA2 0.429 4.389 3.960 -0.000 0.000 0.314 91 G HA3 0.429 4.389 3.960 -0.000 0.000 0.314 91 G C 0.190 175.127 174.900 0.062 0.000 1.126 91 G CA 0.273 45.430 45.100 0.095 0.000 0.929 91 G HN 0.526 nan 8.290 nan 0.000 0.441 92 T N 0.044 114.587 114.554 -0.018 0.000 2.750 92 T HA 0.202 4.552 4.350 -0.000 0.000 0.277 92 T C 1.167 175.786 174.700 -0.135 0.000 0.996 92 T CA 0.395 62.411 62.100 -0.140 0.000 1.195 92 T CB 0.645 69.416 68.868 -0.161 0.000 0.963 92 T HN 0.912 nan 8.240 nan 0.000 0.516 93 S N 1.367 116.915 115.700 -0.254 0.000 2.820 93 S HA 0.154 4.624 4.470 -0.000 0.000 0.265 93 S C -0.007 174.411 174.600 -0.304 0.000 1.043 93 S CA -0.733 57.303 58.200 -0.273 0.000 1.245 93 S CB -0.567 62.424 63.200 -0.349 0.000 1.187 93 S HN 0.822 nan 8.310 nan 0.000 0.673 94 Y N 2.458 122.557 120.300 -0.336 0.000 2.970 94 Y HA -0.147 4.403 4.550 -0.000 0.000 0.164 94 Y C -1.993 173.657 175.900 -0.416 0.000 1.661 94 Y CA 0.153 58.078 58.100 -0.292 0.000 0.895 94 Y CB -1.851 36.479 38.460 -0.217 0.000 1.437 94 Y HN 0.330 nan 8.280 nan 0.000 0.371 95 P HA 0.351 nan 4.420 nan 0.000 0.272 95 P C 0.110 177.320 177.300 -0.150 0.000 1.248 95 P CA 0.122 62.976 63.100 -0.409 0.000 0.799 95 P CB 1.800 33.296 31.700 -0.341 0.000 0.997 96 I N -0.761 119.757 120.570 -0.087 0.000 2.743 96 I HA 0.272 4.442 4.170 -0.000 0.000 0.292 96 I C -0.723 175.392 176.117 -0.003 0.000 1.343 96 I CA -0.944 60.336 61.300 -0.034 0.000 1.038 96 I CB 2.144 40.109 38.000 -0.058 0.000 1.311 96 I HN 0.213 nan 8.210 nan 0.000 0.426 97 V N 2.980 122.897 119.914 0.005 0.000 3.155 97 V HA 1.138 5.258 4.120 -0.000 0.000 0.313 97 V C -0.297 175.788 176.094 -0.015 0.000 1.162 97 V CA -0.190 62.105 62.300 -0.009 0.000 1.048 97 V CB 1.514 33.340 31.823 0.006 0.000 1.092 97 V HN 1.044 nan 8.190 nan 0.000 0.447 98 G N 0.328 109.108 108.800 -0.032 0.000 2.387 98 G HA2 0.498 4.458 3.960 -0.000 0.000 0.294 98 G HA3 0.498 4.458 3.960 -0.000 0.000 0.294 98 G C -1.712 173.176 174.900 -0.021 0.000 1.509 98 G CA -0.818 44.271 45.100 -0.017 0.000 0.806 98 G HN 0.759 nan 8.290 nan 0.000 0.546 99 I N 0.701 121.296 120.570 0.040 0.000 2.532 99 I HA 0.609 4.779 4.170 -0.000 0.000 0.292 99 I C 0.781 176.980 176.117 0.136 0.000 1.014 99 I CA -0.781 60.562 61.300 0.072 0.000 1.340 99 I CB 0.706 38.754 38.000 0.080 0.000 1.422 99 I HN 0.635 nan 8.210 nan 0.000 0.528 100 V N 3.485 123.480 119.914 0.135 0.000 3.078 100 V HA 0.739 4.859 4.120 -0.000 0.000 0.311 100 V C -0.594 175.654 176.094 0.257 0.000 1.138 100 V CA -1.039 61.379 62.300 0.197 0.000 1.007 100 V CB 2.542 34.420 31.823 0.092 0.000 1.045 100 V HN 0.917 nan 8.190 nan 0.000 0.432 101 R N 2.217 122.912 120.500 0.326 0.000 2.574 101 R HA 0.797 5.137 4.340 -0.000 0.000 0.288 101 R C -1.990 174.499 176.300 0.315 0.000 1.004 101 R CA -0.513 55.725 56.100 0.230 0.000 0.895 101 R CB 2.107 32.564 30.300 0.263 0.000 1.191 101 R HN 1.089 nan 8.270 nan 0.000 0.444 102 F N 0.046 120.097 119.950 0.168 0.000 2.665 102 F HA 0.500 5.027 4.527 0.000 0.000 0.308 102 F C -1.307 174.622 175.800 0.215 0.000 1.112 102 F CA -1.015 57.077 58.000 0.154 0.000 0.972 102 F CB 1.398 40.463 39.000 0.109 0.000 1.295 102 F HN 0.407 nan 8.300 nan 0.000 0.440 103 E N 0.943 121.339 120.200 0.327 0.000 2.232 103 E HA 0.693 5.043 4.350 -0.000 0.000 0.265 103 E C -1.211 175.611 176.600 0.369 0.000 1.001 103 E CA -1.349 55.213 56.400 0.270 0.000 0.870 103 E CB 2.019 31.814 29.700 0.160 0.000 1.175 103 E HN 0.654 nan 8.360 nan 0.000 0.407 104 S N -0.541 115.367 115.700 0.347 0.000 2.570 104 S HA 0.362 4.832 4.470 -0.000 0.000 0.286 104 S C -0.293 174.456 174.600 0.247 0.000 1.143 104 S CA -0.055 58.316 58.200 0.285 0.000 0.921 104 S CB 1.234 64.600 63.200 0.278 0.000 1.108 104 S HN 0.580 nan 8.310 nan 0.000 0.456 105 A N 2.771 125.684 122.820 0.155 0.000 2.121 105 A HA 0.234 4.554 4.320 -0.000 0.000 0.218 105 A C 1.333 178.994 177.584 0.128 0.000 1.154 105 A CA 1.212 53.320 52.037 0.118 0.000 0.679 105 A CB -0.457 18.591 19.000 0.079 0.000 0.795 105 A HN 0.954 nan 8.150 nan 0.000 0.458 106 S N -0.700 115.088 115.700 0.145 0.000 2.580 106 S HA 0.206 4.676 4.470 -0.000 0.000 0.274 106 S C 0.954 175.683 174.600 0.214 0.000 1.329 106 S CA -0.475 57.802 58.200 0.128 0.000 1.036 106 S CB 0.581 63.824 63.200 0.072 0.000 0.919 106 S HN 0.400 nan 8.310 nan 0.000 0.515 107 E N 1.539 121.841 120.200 0.169 0.000 2.170 107 E HA 0.064 4.414 4.350 -0.000 0.000 0.191 107 E C 0.021 176.767 176.600 0.243 0.000 0.981 107 E CA 0.779 57.312 56.400 0.221 0.000 0.830 107 E CB 0.177 29.947 29.700 0.117 0.000 0.775 107 E HN 0.576 nan 8.360 nan 0.000 0.470 108 Q N 0.561 120.424 119.800 0.105 0.000 3.122 108 Q HA 0.297 4.637 4.340 -0.000 0.000 0.282 108 Q C -2.516 173.451 176.000 -0.054 0.000 0.947 108 Q CA -1.771 54.047 55.803 0.025 0.000 0.812 108 Q CB 1.385 30.133 28.738 0.017 0.000 1.333 108 Q HN 0.012 nan 8.270 nan 0.000 0.430 109 P HA -0.012 nan 4.420 nan 0.000 0.263 109 P C 0.883 178.109 177.300 -0.123 0.000 1.195 109 P CA 0.501 63.502 63.100 -0.165 0.000 0.762 109 P CB 0.762 32.291 31.700 -0.285 0.000 0.799 110 T N -1.231 113.273 114.554 -0.084 0.000 3.057 110 T HA 0.171 4.521 4.350 -0.000 0.000 0.254 110 T C 0.559 175.213 174.700 -0.076 0.000 1.094 110 T CA 0.316 62.379 62.100 -0.062 0.000 1.088 110 T CB -0.162 68.684 68.868 -0.037 0.000 0.934 110 T HN 0.515 nan 8.240 nan 0.000 0.497 111 S N -0.090 115.541 115.700 -0.115 0.000 2.578 111 S HA 0.671 5.141 4.470 -0.000 0.000 0.272 111 S C -1.956 172.514 174.600 -0.216 0.000 1.145 111 S CA -1.119 56.995 58.200 -0.143 0.000 0.835 111 S CB 1.682 64.828 63.200 -0.090 0.000 1.104 111 S HN 0.281 nan 8.310 nan 0.000 0.458 112 I N 1.283 121.686 120.570 -0.278 0.000 2.607 112 I HA 0.750 4.920 4.170 -0.000 0.000 0.290 112 I C -0.008 175.984 176.117 -0.210 0.000 1.129 112 I CA -0.518 60.581 61.300 -0.335 0.000 1.042 112 I CB 1.572 39.105 38.000 -0.778 0.000 1.242 112 I HN 1.241 nan 8.210 nan 0.000 0.421 113 A N 5.097 127.842 122.820 -0.126 0.000 2.546 113 A HA 0.411 4.731 4.320 -0.000 0.000 0.243 113 A C 1.413 178.960 177.584 -0.061 0.000 1.063 113 A CA 0.632 52.628 52.037 -0.070 0.000 0.757 113 A CB -0.319 18.659 19.000 -0.037 0.000 0.991 113 A HN 1.227 nan 8.150 nan 0.000 0.503 114 G N 1.530 110.310 108.800 -0.034 0.000 2.475 114 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.220 114 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.220 114 G C 1.754 176.658 174.900 0.007 0.000 1.125 114 G CA 1.465 46.563 45.100 -0.004 0.000 0.755 114 G HN 1.332 nan 8.290 nan 0.000 0.565 115 S N 0.248 115.946 115.700 -0.004 0.000 2.474 115 S HA 0.007 4.477 4.470 -0.000 0.000 0.235 115 S C 1.655 176.265 174.600 0.017 0.000 0.997 115 S CA 1.195 59.395 58.200 -0.001 0.000 0.949 115 S CB 0.017 63.215 63.200 -0.003 0.000 0.766 115 S HN 0.316 nan 8.310 nan 0.000 0.517 116 E N 0.986 121.201 120.200 0.025 0.000 2.479 116 E HA 0.278 4.628 4.350 -0.000 0.000 0.193 116 E C -0.284 176.387 176.600 0.118 0.000 1.049 116 E CA -0.015 56.423 56.400 0.063 0.000 0.870 116 E CB 0.588 30.322 29.700 0.056 0.000 0.944 116 E HN 0.390 nan 8.360 nan 0.000 0.492 117 V N 1.503 121.482 119.914 0.108 0.000 2.439 117 V HA 0.206 4.326 4.120 -0.000 0.000 0.282 117 V C 0.179 176.420 176.094 0.245 0.000 1.039 117 V CA -0.635 61.785 62.300 0.199 0.000 0.913 117 V CB 1.848 33.775 31.823 0.173 0.000 0.983 117 V HN 0.006 nan 8.190 nan 0.000 0.460 118 E N 3.348 123.709 120.200 0.269 0.000 2.179 118 E HA 0.400 4.750 4.350 -0.000 0.000 0.275 118 E C -0.816 175.896 176.600 0.186 0.000 0.945 118 E CA -0.589 55.914 56.400 0.172 0.000 0.792 118 E CB 0.938 30.702 29.700 0.107 0.000 1.125 118 E HN 0.804 nan 8.360 nan 0.000 0.397 119 H N 3.023 121.937 119.070 -0.260 0.000 2.479 119 H HA 0.277 4.833 4.556 -0.000 0.000 0.335 119 H C -1.112 173.870 175.328 -0.577 0.000 1.142 119 H CA -0.798 55.095 56.048 -0.259 0.000 1.234 119 H CB 1.116 30.800 29.762 -0.129 0.000 1.503 119 H HN 0.508 nan 8.280 nan 0.000 0.510 120 Y N 1.193 121.555 120.300 0.103 0.000 2.400 120 Y HA 0.203 4.753 4.550 -0.000 0.000 0.335 120 Y C -2.422 173.497 175.900 0.033 0.000 1.066 120 Y CA -2.390 55.744 58.100 0.056 0.000 1.285 120 Y CB 1.221 39.700 38.460 0.031 0.000 1.103 120 Y HN 0.519 nan 8.280 nan 0.000 0.490 121 P HA 0.247 nan 4.420 nan 0.000 0.269 121 P C -0.458 176.891 177.300 0.082 0.000 1.209 121 P CA 0.070 63.222 63.100 0.088 0.000 0.776 121 P CB 0.819 32.557 31.700 0.064 0.000 0.876 122 I N -2.654 117.949 120.570 0.054 0.000 2.865 122 I HA 0.469 4.639 4.170 -0.000 0.000 0.302 122 I C -0.256 175.880 176.117 0.031 0.000 1.140 122 I CA -1.382 59.944 61.300 0.043 0.000 1.021 122 I CB 2.143 40.163 38.000 0.034 0.000 1.233 122 I HN 0.038 nan 8.210 nan 0.000 0.427 123 E N 4.167 124.385 120.200 0.029 0.000 2.614 123 E HA 0.004 4.354 4.350 -0.000 0.000 0.245 123 E C -0.868 175.746 176.600 0.024 0.000 1.039 123 E CA 0.478 56.893 56.400 0.025 0.000 0.948 123 E CB 0.625 30.340 29.700 0.025 0.000 0.937 123 E HN 0.542 nan 8.360 nan 0.000 0.498 124 M N 3.738 123.352 119.600 0.023 0.000 2.069 124 M HA 0.027 4.507 4.480 -0.000 0.000 0.349 124 M C 1.360 177.677 176.300 0.028 0.000 1.194 124 M CA -0.029 55.287 55.300 0.026 0.000 1.081 124 M CB 0.838 33.453 32.600 0.025 0.000 1.500 124 M HN 0.391 nan 8.290 nan 0.000 0.438 125 S N 3.683 119.401 115.700 0.031 0.000 2.359 125 S HA -0.072 4.398 4.470 -0.000 0.000 0.222 125 S C 0.472 175.093 174.600 0.035 0.000 1.038 125 S CA 1.634 59.853 58.200 0.032 0.000 1.051 125 S CB -0.046 63.174 63.200 0.034 0.000 0.944 125 S HN 0.734 nan 8.310 nan 0.000 0.433 126 V N -3.043 116.896 119.914 0.042 0.000 2.925 126 V HA 0.886 5.006 4.120 -0.000 0.000 0.311 126 V C -0.077 176.050 176.094 0.055 0.000 1.104 126 V CA -0.108 62.220 62.300 0.047 0.000 0.954 126 V CB 1.492 33.344 31.823 0.048 0.000 1.022 126 V HN 0.225 nan 8.190 nan 0.000 0.427 127 G N 1.620 110.457 108.800 0.061 0.000 4.831 127 G HA2 0.458 4.418 3.960 -0.000 0.000 0.231 127 G HA3 0.458 4.418 3.960 -0.000 0.000 0.231 127 G C 0.098 175.066 174.900 0.114 0.000 1.006 127 G CA 0.311 45.458 45.100 0.077 0.000 0.792 127 G HN 1.366 nan 8.290 nan 0.000 0.546 128 S N -0.774 114.963 115.700 0.062 0.000 2.617 128 S HA 0.487 4.957 4.470 -0.000 0.000 0.259 128 S C 1.882 176.368 174.600 -0.190 0.000 1.301 128 S CA 0.478 58.687 58.200 0.014 0.000 0.984 128 S CB 1.271 64.464 63.200 -0.012 0.000 0.954 128 S HN 0.622 nan 8.310 nan 0.000 0.572 129 G N -0.103 108.368 108.800 -0.547 0.000 2.432 129 G HA2 0.093 4.053 3.960 -0.000 0.000 0.219 129 G HA3 0.093 4.053 3.960 -0.000 0.000 0.219 129 G C 1.102 175.681 174.900 -0.535 0.000 1.135 129 G CA 0.529 44.893 45.100 -1.228 0.000 0.767 129 G HN 1.051 nan 8.290 nan 0.000 0.550 130 G N -1.524 107.139 108.800 -0.228 0.000 3.044 130 G HA2 0.389 4.349 3.960 -0.000 0.000 0.223 130 G HA3 0.389 4.349 3.960 -0.000 0.000 0.223 130 G C -0.341 174.649 174.900 0.150 0.000 1.123 130 G CA 0.648 45.737 45.100 -0.019 0.000 0.765 130 G HN 0.498 nan 8.290 nan 0.000 0.546 131 V N 0.838 120.812 119.914 0.100 0.000 2.851 131 V HA 0.580 4.700 4.120 -0.000 0.000 0.307 131 V C -1.124 175.057 176.094 0.145 0.000 1.129 131 V CA -1.061 61.346 62.300 0.179 0.000 0.932 131 V CB 1.707 33.596 31.823 0.110 0.000 1.024 131 V HN 0.469 nan 8.190 nan 0.000 0.426 132 C N 3.881 123.306 119.300 0.208 0.000 2.455 132 C HA 0.973 5.433 4.460 -0.000 0.000 0.320 132 C C -0.170 174.897 174.990 0.128 0.000 1.226 132 C CA -0.482 58.625 59.018 0.147 0.000 1.569 132 C CB 0.550 28.385 27.740 0.158 0.000 2.200 132 C HN 1.173 nan 8.230 nan 0.000 0.491 133 S N 1.911 117.662 115.700 0.084 0.000 2.541 133 S HA 0.923 5.393 4.470 -0.000 0.000 0.280 133 S C -0.742 173.885 174.600 0.046 0.000 1.112 133 S CA 0.375 58.613 58.200 0.064 0.000 0.925 133 S CB 1.607 64.841 63.200 0.056 0.000 1.067 133 S HN 2.459 nan 8.310 nan 0.000 0.479 134 A N 3.053 125.891 122.820 0.031 0.000 2.594 134 A HA 0.815 5.135 4.320 -0.000 0.000 0.296 134 A C -1.072 176.510 177.584 -0.003 0.000 1.056 134 A CA -0.733 51.315 52.037 0.018 0.000 0.693 134 A CB 1.476 20.485 19.000 0.015 0.000 1.278 134 A HN 0.847 nan 8.150 nan 0.000 0.408 135 R N 1.764 122.267 120.500 0.006 0.000 2.695 135 R HA 0.508 4.848 4.340 -0.000 0.000 0.288 135 R C -1.962 174.357 176.300 0.031 0.000 1.344 135 R CA -0.192 55.911 56.100 0.006 0.000 1.005 135 R CB 1.019 31.351 30.300 0.053 0.000 1.233 135 R HN 0.932 nan 8.270 nan 0.000 0.442 136 D N 1.980 122.390 120.400 0.018 0.000 2.838 136 D HA 0.463 5.103 4.640 -0.000 0.000 0.334 136 D C -1.232 175.088 176.300 0.033 0.000 1.315 136 D CA -0.121 53.899 54.000 0.034 0.000 0.917 136 D CB 2.155 42.970 40.800 0.025 0.000 1.435 136 D HN 0.628 nan 8.370 nan 0.000 0.517 137 C N -0.488 118.829 119.300 0.028 0.000 3.332 137 C HA 1.054 5.514 4.460 -0.000 0.000 0.329 137 C C -1.118 173.868 174.990 -0.006 0.000 1.434 137 C CA -0.444 58.581 59.018 0.013 0.000 1.314 137 C CB 0.815 28.567 27.740 0.020 0.000 1.664 137 C HN 0.822 nan 8.230 nan 0.000 0.457 138 A N -0.007 122.783 122.820 -0.049 0.000 2.606 138 A HA 0.851 5.171 4.320 -0.000 0.000 0.293 138 A C -0.597 176.885 177.584 -0.169 0.000 1.082 138 A CA -0.234 51.753 52.037 -0.083 0.000 0.685 138 A CB 0.894 19.849 19.000 -0.075 0.000 1.284 138 A HN 1.125 nan 8.150 nan 0.000 0.408 139 T N 1.168 115.621 114.554 -0.168 0.000 2.817 139 T HA 0.560 4.910 4.350 -0.000 0.000 0.293 139 T C -0.421 174.078 174.700 -0.335 0.000 0.964 139 T CA -0.158 61.832 62.100 -0.183 0.000 1.085 139 T CB 0.638 69.451 68.868 -0.091 0.000 0.921 139 T HN 0.844 nan 8.240 nan 0.000 0.502 140 V N 3.679 123.409 119.914 -0.307 0.000 2.733 140 V HA 0.304 4.424 4.120 -0.000 0.000 0.306 140 V C -0.319 175.663 176.094 -0.186 0.000 1.084 140 V CA -1.411 60.683 62.300 -0.344 0.000 0.905 140 V CB 2.111 33.681 31.823 -0.422 0.000 1.010 140 V HN 0.987 nan 8.190 nan 0.000 0.424 141 D N 4.494 124.831 120.400 -0.105 0.000 2.417 141 D HA 0.064 4.704 4.640 -0.000 0.000 0.250 141 D C 1.009 177.222 176.300 -0.146 0.000 1.166 141 D CA -0.120 53.823 54.000 -0.095 0.000 0.881 141 D CB 1.703 42.493 40.800 -0.017 0.000 1.164 141 D HN 0.688 nan 8.370 nan 0.000 0.467 142 I N -1.170 119.238 120.570 -0.269 0.000 3.728 142 I HA 0.086 4.256 4.170 -0.000 0.000 0.307 142 I C 0.116 176.044 176.117 -0.315 0.000 1.276 142 I CA -0.312 60.797 61.300 -0.317 0.000 1.285 142 I CB -0.147 37.628 38.000 -0.375 0.000 1.038 142 I HN 0.162 nan 8.210 nan 0.000 0.445 143 H N 4.317 123.359 119.070 -0.047 0.000 2.525 143 H HA 0.364 4.920 4.556 -0.000 0.000 0.339 143 H C -2.188 173.122 175.328 -0.031 0.000 1.109 143 H CA -2.456 53.567 56.048 -0.042 0.000 1.352 143 H CB 0.482 30.225 29.762 -0.032 0.000 1.461 143 H HN 0.096 nan 8.280 nan 0.000 0.533 144 P HA 0.033 nan 4.420 nan 0.000 0.262 144 P C 0.396 177.731 177.300 0.059 0.000 1.199 144 P CA 0.066 63.197 63.100 0.051 0.000 0.763 144 P CB 0.864 32.582 31.700 0.030 0.000 0.790 145 R N 1.555 122.089 120.500 0.057 0.000 2.148 145 R HA 0.034 4.374 4.340 -0.000 0.000 0.223 145 R C 0.431 176.758 176.300 0.044 0.000 1.088 145 R CA 0.976 57.109 56.100 0.054 0.000 0.985 145 R CB -0.088 30.247 30.300 0.059 0.000 0.880 145 R HN 0.476 nan 8.270 nan 0.000 0.451 146 T N 0.619 115.200 114.554 0.046 0.000 2.893 146 T HA 0.110 4.460 4.350 -0.000 0.000 0.324 146 T C -0.438 174.282 174.700 0.034 0.000 1.082 146 T CA -0.420 61.705 62.100 0.040 0.000 0.983 146 T CB 1.647 70.544 68.868 0.048 0.000 1.005 146 T HN -0.013 nan 8.240 nan 0.000 0.475 147 S N 2.719 118.434 115.700 0.024 0.000 3.074 147 S HA 0.223 4.693 4.470 -0.000 0.000 0.359 147 S C 1.606 176.218 174.600 0.020 0.000 1.207 147 S CA 1.453 59.662 58.200 0.016 0.000 1.061 147 S CB -0.709 62.497 63.200 0.009 0.000 0.769 147 S HN 1.318 nan 8.310 nan 0.000 0.512 148 G N 4.340 113.151 108.800 0.018 0.000 2.201 148 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.212 148 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.212 148 G C -0.020 174.900 174.900 0.034 0.000 0.994 148 G CA -0.086 45.028 45.100 0.023 0.000 0.644 148 G HN 0.679 nan 8.290 nan 0.000 0.508 149 N N 0.708 119.432 118.700 0.040 0.000 2.478 149 N HA 0.505 5.245 4.740 -0.000 0.000 0.275 149 N C -0.350 175.178 175.510 0.029 0.000 1.221 149 N CA -0.474 52.612 53.050 0.060 0.000 0.979 149 N CB 0.443 38.980 38.487 0.084 0.000 1.202 149 N HN 0.217 nan 8.380 nan 0.000 0.564 150 N N -0.464 118.261 118.700 0.042 0.000 2.417 150 N HA 0.355 5.095 4.740 -0.000 0.000 0.300 150 N C -1.010 174.385 175.510 -0.193 0.000 1.102 150 N CA -0.382 52.601 53.050 -0.111 0.000 0.886 150 N CB 1.964 40.366 38.487 -0.141 0.000 1.203 150 N HN 0.100 nan 8.380 nan 0.000 0.496 151 V N 2.909 122.605 119.914 -0.363 0.000 2.370 151 V HA 0.442 4.562 4.120 -0.000 0.000 0.279 151 V C -0.579 175.145 176.094 -0.617 0.000 1.029 151 V CA -0.421 61.684 62.300 -0.325 0.000 0.870 151 V CB 0.035 31.739 31.823 -0.199 0.000 0.984 151 V HN 0.431 nan 8.190 nan 0.000 0.451 152 F N 3.629 123.304 119.950 -0.458 0.000 2.492 152 F HA 0.790 5.317 4.527 0.000 0.000 0.327 152 F C 0.103 175.559 175.800 -0.573 0.000 1.079 152 F CA -0.725 56.900 58.000 -0.625 0.000 0.967 152 F CB 2.067 40.387 39.000 -1.133 0.000 1.169 152 F HN 0.167 nan 8.300 nan 0.000 0.472 153 V N 0.618 120.446 119.914 -0.144 0.000 3.007 153 V HA 0.981 5.101 4.120 -0.000 0.000 0.311 153 V C -0.213 175.900 176.094 0.032 0.000 1.120 153 V CA -0.513 61.752 62.300 -0.060 0.000 0.980 153 V CB 2.044 33.822 31.823 -0.074 0.000 1.033 153 V HN 1.029 nan 8.190 nan 0.000 0.429 154 G N 0.721 109.564 108.800 0.071 0.000 2.320 154 G HA2 0.507 4.467 3.960 -0.000 0.000 0.296 154 G HA3 0.507 4.467 3.960 -0.000 0.000 0.296 154 G C -1.796 173.137 174.900 0.055 0.000 1.306 154 G CA 0.119 45.267 45.100 0.080 0.000 0.836 154 G HN 1.188 nan 8.290 nan 0.000 0.517 155 V N 0.092 120.018 119.914 0.021 0.000 2.532 155 V HA 0.858 4.978 4.120 -0.000 0.000 0.295 155 V C -0.231 175.814 176.094 -0.082 0.000 1.041 155 V CA -0.926 61.358 62.300 -0.027 0.000 0.926 155 V CB 1.186 32.986 31.823 -0.038 0.000 0.992 155 V HN 0.959 nan 8.190 nan 0.000 0.457 156 I N 6.408 126.903 120.570 -0.126 0.000 2.493 156 I HA 0.613 4.783 4.170 -0.000 0.000 0.298 156 I C -0.918 175.062 176.117 -0.229 0.000 0.998 156 I CA -0.463 60.715 61.300 -0.204 0.000 1.137 156 I CB 1.517 39.407 38.000 -0.183 0.000 1.310 156 I HN 0.880 nan 8.210 nan 0.000 0.445 157 C N 6.319 125.382 119.300 -0.396 0.000 2.340 157 C HA 0.755 5.215 4.460 -0.000 0.000 0.323 157 C C -0.076 174.977 174.990 0.105 0.000 1.260 157 C CA -0.024 58.866 59.018 -0.213 0.000 1.464 157 C CB 0.245 27.739 27.740 -0.410 0.000 2.156 157 C HN 0.889 nan 8.230 nan 0.000 0.476 158 S N 2.574 118.362 115.700 0.147 0.000 2.715 158 S HA 0.897 5.367 4.470 -0.000 0.000 0.307 158 S C -0.847 173.671 174.600 -0.137 0.000 1.119 158 S CA -0.590 57.732 58.200 0.203 0.000 0.937 158 S CB 1.862 65.119 63.200 0.096 0.000 1.150 158 S HN 0.936 nan 8.310 nan 0.000 0.521 159 S N -0.830 114.685 115.700 -0.307 0.000 2.542 159 S HA 0.571 5.041 4.470 -0.000 0.000 0.276 159 S C 0.228 174.584 174.600 -0.407 0.000 1.148 159 S CA -0.053 57.699 58.200 -0.748 0.000 0.886 159 S CB 1.038 63.005 63.200 -2.055 0.000 1.109 159 S HN 0.877 nan 8.310 nan 0.000 0.458 160 A N 3.129 125.772 122.820 -0.295 0.000 2.016 160 A HA 0.338 4.658 4.320 -0.000 0.000 0.217 160 A C 0.888 178.399 177.584 -0.122 0.000 1.162 160 A CA 0.952 52.896 52.037 -0.155 0.000 0.662 160 A CB -0.121 18.799 19.000 -0.134 0.000 0.812 160 A HN 0.646 nan 8.150 nan 0.000 0.450 161 K N -0.705 119.584 120.400 -0.185 0.000 2.762 161 K HA 0.282 4.602 4.320 -0.000 0.000 0.272 161 K C -1.702 174.846 176.600 -0.087 0.000 1.093 161 K CA -0.496 55.748 56.287 -0.072 0.000 1.048 161 K CB 0.440 32.926 32.500 -0.023 0.000 1.304 161 K HN 0.357 nan 8.250 nan 0.000 0.511 162 W N 1.521 122.820 121.300 -0.002 0.000 2.049 162 W HA 0.223 4.883 4.660 -0.000 0.000 0.356 162 W C 0.314 176.828 176.519 -0.009 0.000 1.323 162 W CA 0.217 57.552 57.345 -0.018 0.000 1.336 162 W CB 1.172 30.629 29.460 -0.005 0.000 1.176 162 W HN 0.269 nan 8.180 nan 0.000 0.623 163 T N 1.656 116.408 114.554 0.331 0.000 3.050 163 T HA 0.154 4.504 4.350 -0.000 0.000 0.310 163 T C -0.618 174.177 174.700 0.158 0.000 0.978 163 T CA -0.841 61.367 62.100 0.180 0.000 1.013 163 T CB 0.914 69.850 68.868 0.114 0.000 1.000 163 T HN 0.267 nan 8.240 nan 0.000 0.447 164 S N 2.463 118.219 115.700 0.093 0.000 2.702 164 S HA 0.444 4.914 4.470 -0.000 0.000 0.314 164 S C 0.855 175.480 174.600 0.042 0.000 1.244 164 S CA 0.462 58.686 58.200 0.040 0.000 1.058 164 S CB -0.000 63.208 63.200 0.013 0.000 0.783 164 S HN 1.155 nan 8.310 nan 0.000 0.503 165 G N 2.058 110.870 108.800 0.021 0.000 2.316 165 G HA2 0.357 4.317 3.960 -0.000 0.000 0.296 165 G HA3 0.357 4.317 3.960 -0.000 0.000 0.296 165 G C -1.180 173.702 174.900 -0.030 0.000 1.399 165 G CA -1.167 43.940 45.100 0.012 0.000 0.833 165 G HN 0.719 nan 8.290 nan 0.000 0.565 166 R N -0.819 119.640 120.500 -0.068 0.000 2.539 166 R HA 0.653 4.993 4.340 -0.000 0.000 0.275 166 R C -0.845 175.358 176.300 -0.163 0.000 1.077 166 R CA -0.381 55.621 56.100 -0.164 0.000 1.097 166 R CB 1.315 31.487 30.300 -0.212 0.000 1.018 166 R HN 0.783 nan 8.270 nan 0.000 0.483 167 V N 6.097 125.844 119.914 -0.278 0.000 2.789 167 V HA 0.646 4.766 4.120 -0.000 0.000 0.311 167 V C -1.093 174.797 176.094 -0.339 0.000 1.073 167 V CA -0.800 61.258 62.300 -0.402 0.000 0.921 167 V CB 1.821 33.328 31.823 -0.526 0.000 1.009 167 V HN 0.833 nan 8.190 nan 0.000 0.426 168 I N 4.950 125.345 120.570 -0.292 0.000 2.692 168 I HA 0.882 5.052 4.170 -0.000 0.000 0.293 168 I C -0.166 175.899 176.117 -0.087 0.000 1.200 168 I CA 0.517 61.750 61.300 -0.112 0.000 1.036 168 I CB 1.970 39.974 38.000 0.007 0.000 1.258 168 I HN 0.984 nan 8.210 nan 0.000 0.421 169 G N 3.991 112.782 108.800 -0.016 0.000 2.360 169 G HA2 0.378 4.338 3.960 -0.000 0.000 0.276 169 G HA3 0.378 4.338 3.960 -0.000 0.000 0.276 169 G C -1.553 173.371 174.900 0.039 0.000 1.256 169 G CA -0.261 44.843 45.100 0.006 0.000 0.890 169 G HN 0.554 nan 8.290 nan 0.000 0.486 170 T N 0.819 115.403 114.554 0.050 0.000 2.971 170 T HA 0.572 4.922 4.350 -0.000 0.000 0.304 170 T C -0.977 173.764 174.700 0.068 0.000 1.038 170 T CA -0.407 61.733 62.100 0.066 0.000 1.007 170 T CB 1.710 70.617 68.868 0.064 0.000 1.055 170 T HN 0.548 nan 8.240 nan 0.000 0.451 171 I N 2.800 123.420 120.570 0.082 0.000 2.405 171 I HA 0.587 4.757 4.170 -0.000 0.000 0.280 171 I C 0.300 176.455 176.117 0.063 0.000 1.027 171 I CA -0.839 60.500 61.300 0.066 0.000 1.161 171 I CB 0.350 38.403 38.000 0.089 0.000 1.300 171 I HN 0.806 nan 8.210 nan 0.000 0.463 172 A N 4.493 127.330 122.820 0.028 0.000 2.325 172 A HA 0.879 5.199 4.320 -0.000 0.000 0.333 172 A C -0.003 177.578 177.584 -0.005 0.000 1.155 172 A CA -0.485 51.592 52.037 0.068 0.000 0.814 172 A CB 1.615 20.712 19.000 0.161 0.000 1.206 172 A HN 0.634 nan 8.150 nan 0.000 0.482 173 T N -0.058 114.565 114.554 0.115 0.000 3.012 173 T HA 0.668 5.018 4.350 -0.000 0.000 0.330 173 T C -0.921 173.881 174.700 0.170 0.000 1.321 173 T CA 0.290 62.455 62.100 0.109 0.000 1.067 173 T CB 1.436 70.325 68.868 0.035 0.000 1.235 173 T HN 1.985 nan 8.240 nan 0.000 0.479 174 T N 1.203 115.860 114.554 0.172 0.000 2.932 174 T HA 0.597 4.947 4.350 -0.000 0.000 0.318 174 T C -1.119 173.589 174.700 0.014 0.000 1.265 174 T CA -0.815 61.330 62.100 0.074 0.000 1.036 174 T CB 1.878 70.764 68.868 0.030 0.000 1.209 174 T HN 0.936 nan 8.240 nan 0.000 0.484 175 Q N 2.573 122.352 119.800 -0.034 0.000 2.303 175 Q HA 0.580 4.920 4.340 -0.000 0.000 0.257 175 Q C -1.099 174.849 176.000 -0.087 0.000 0.941 175 Q CA -0.892 54.870 55.803 -0.068 0.000 0.931 175 Q CB 1.385 30.068 28.738 -0.091 0.000 1.215 175 Q HN 0.602 nan 8.270 nan 0.000 0.437 176 V N 7.419 127.278 119.914 -0.091 0.000 2.397 176 V HA 0.060 4.180 4.120 -0.000 0.000 0.262 176 V C 0.783 176.798 176.094 -0.131 0.000 1.047 176 V CA 0.294 62.529 62.300 -0.107 0.000 1.003 176 V CB -0.390 31.380 31.823 -0.088 0.000 1.037 176 V HN 0.900 nan 8.190 nan 0.000 0.480 177 I N 0.353 120.823 120.570 -0.166 0.000 4.263 177 I HA 0.507 4.677 4.170 -0.000 0.000 0.335 177 I C -0.185 175.653 176.117 -0.465 0.000 1.389 177 I CA -0.112 61.027 61.300 -0.269 0.000 1.156 177 I CB 0.556 38.392 38.000 -0.274 0.000 1.510 177 I HN 0.489 nan 8.210 nan 0.000 0.566 178 H N 1.729 120.723 119.070 -0.127 0.000 3.129 178 H HA 0.439 4.995 4.556 -0.000 0.000 0.342 178 H C -1.351 173.864 175.328 -0.189 0.000 1.092 178 H CA -0.507 55.459 56.048 -0.137 0.000 1.310 178 H CB 1.947 31.615 29.762 -0.156 0.000 1.932 178 H HN 0.271 nan 8.280 nan 0.000 0.507 179 E N 2.784 122.999 120.200 0.025 0.000 2.113 179 E HA 0.194 4.544 4.350 -0.000 0.000 0.273 179 E C -0.527 176.100 176.600 0.045 0.000 0.924 179 E CA -0.571 55.817 56.400 -0.021 0.000 0.764 179 E CB 1.786 31.489 29.700 0.006 0.000 1.104 179 E HN 0.415 nan 8.360 nan 0.000 0.406 180 Y N 3.331 123.634 120.300 0.006 0.000 2.745 180 Y HA -0.125 4.425 4.550 -0.000 0.000 0.335 180 Y C 1.266 177.154 175.900 -0.020 0.000 1.212 180 Y CA -0.573 57.517 58.100 -0.016 0.000 1.535 180 Y CB 0.348 38.795 38.460 -0.020 0.000 1.220 180 Y HN 0.438 nan 8.280 nan 0.000 0.531 181 Q N 2.122 122.009 119.800 0.145 0.000 2.361 181 Q HA 0.369 4.709 4.340 -0.000 0.000 0.276 181 Q C -1.003 175.002 176.000 0.008 0.000 1.022 181 Q CA -0.445 55.383 55.803 0.042 0.000 0.898 181 Q CB 1.584 30.328 28.738 0.011 0.000 1.246 181 Q HN 0.443 nan 8.270 nan 0.000 0.410 182 V N 3.640 123.529 119.914 -0.042 0.000 2.971 182 V HA 0.342 4.462 4.120 -0.000 0.000 0.309 182 V C -0.929 175.082 176.094 -0.138 0.000 1.130 182 V CA -1.233 61.030 62.300 -0.061 0.000 0.964 182 V CB 2.198 34.013 31.823 -0.013 0.000 1.029 182 V HN 0.927 nan 8.190 nan 0.000 0.427 183 L N 5.612 126.781 121.223 -0.089 0.000 2.562 183 L HA 0.358 4.698 4.340 -0.000 0.000 0.271 183 L C -0.214 176.553 176.870 -0.171 0.000 1.167 183 L CA 0.372 55.155 54.840 -0.094 0.000 0.917 183 L CB 0.420 42.463 42.059 -0.026 0.000 1.187 183 L HN 0.776 nan 8.230 nan 0.000 0.482 184 Q N 7.456 127.102 119.800 -0.256 0.000 2.413 184 Q HA 0.250 4.590 4.340 -0.000 0.000 0.258 184 Q C -1.474 174.485 176.000 -0.067 0.000 1.037 184 Q CA -1.807 53.786 55.803 -0.351 0.000 0.764 184 Q CB 1.405 29.786 28.738 -0.596 0.000 1.217 184 Q HN 0.549 nan 8.270 nan 0.000 0.490 185 P HA -0.238 nan 4.420 nan 0.000 0.219 185 P C 0.587 177.924 177.300 0.061 0.000 1.149 185 P CA 1.403 64.545 63.100 0.069 0.000 0.835 185 P CB 0.389 32.156 31.700 0.112 0.000 0.778 186 L N -2.260 119.013 121.223 0.082 0.000 2.628 186 L HA 0.175 4.515 4.340 -0.000 0.000 0.229 186 L C 1.391 178.283 176.870 0.037 0.000 1.137 186 L CA 0.091 54.977 54.840 0.077 0.000 0.909 186 L CB -0.146 41.993 42.059 0.134 0.000 1.137 186 L HN -0.034 nan 8.230 nan 0.000 0.470 187 K N 0.000 120.402 120.400 0.003 0.000 2.780 187 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 187 K CA 0.000 56.278 56.287 -0.014 0.000 0.838 187 K CB 0.000 32.472 32.500 -0.047 0.000 1.064 187 K HN 0.000 nan 8.250 nan 0.000 0.543