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 2gsi_1_E DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LAVSLGQPAT IScGASTSGY SYMDWNQQKP GQPPRRLIYL DATA SEQUENCE VSNLESGVPA RFSGSGSGTD FTLNIHPVEE EDAATYYcSH IRELPRSSGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.280 176.300 -0.033 0.000 2.045 1 D CA 0.000 54.000 54.000 0.000 0.000 0.868 1 D CB 0.000 40.806 40.800 0.010 0.000 0.688 2 I N 1.603 122.128 120.570 -0.075 0.000 2.308 2 I HA 0.133 4.303 4.170 -0.001 0.000 0.293 2 I C 0.154 176.199 176.117 -0.120 0.000 1.078 2 I CA -0.537 60.654 61.300 -0.182 0.000 1.292 2 I CB 0.842 38.521 38.000 -0.535 0.000 1.423 2 I HN 0.009 nan 8.210 nan 0.000 0.493 3 V N 8.156 128.030 119.914 -0.067 0.000 2.415 3 V HA 0.132 4.252 4.120 -0.001 0.000 0.267 3 V C 0.451 176.531 176.094 -0.023 0.000 1.042 3 V CA -0.150 62.135 62.300 -0.026 0.000 1.000 3 V CB 0.708 32.526 31.823 -0.008 0.000 1.015 3 V HN 0.476 nan 8.190 nan 0.000 0.478 4 L N 5.290 126.510 121.223 -0.005 0.000 2.265 4 L HA 0.405 4.745 4.340 -0.001 0.000 0.289 4 L C 0.249 177.142 176.870 0.038 0.000 1.033 4 L CA -0.081 54.765 54.840 0.010 0.000 0.814 4 L CB 1.525 43.587 42.059 0.005 0.000 1.203 4 L HN 0.600 nan 8.230 nan 0.000 0.423 5 T N 3.229 117.813 114.554 0.049 0.000 2.832 5 T HA 0.253 4.602 4.350 -0.001 0.000 0.313 5 T C -0.075 174.677 174.700 0.087 0.000 1.035 5 T CA -0.334 61.803 62.100 0.062 0.000 0.950 5 T CB 1.021 69.919 68.868 0.051 0.000 0.984 5 T HN 0.474 nan 8.240 nan 0.000 0.486 6 Q N 2.190 122.050 119.800 0.100 0.000 2.230 6 Q HA 0.579 4.918 4.340 -0.001 0.000 0.253 6 Q C -0.445 175.624 176.000 0.115 0.000 0.919 6 Q CA -0.511 55.374 55.803 0.137 0.000 0.908 6 Q CB 1.201 30.032 28.738 0.155 0.000 1.245 6 Q HN 0.747 nan 8.270 nan 0.000 0.437 7 S N 3.826 119.600 115.700 0.125 0.000 2.563 7 S HA 0.554 5.023 4.470 -0.001 0.000 0.279 7 S C -2.924 171.718 174.600 0.070 0.000 1.155 7 S CA -1.144 57.105 58.200 0.082 0.000 0.928 7 S CB 1.779 65.019 63.200 0.068 0.000 1.107 7 S HN 0.409 nan 8.310 nan 0.000 0.462 8 P HA 0.406 nan 4.420 nan 0.000 0.278 8 P C 0.738 178.060 177.300 0.037 0.000 1.266 8 P CA -0.443 62.676 63.100 0.031 0.000 0.807 8 P CB 0.966 32.674 31.700 0.014 0.000 1.094 9 A N 0.398 123.236 122.820 0.031 0.000 2.067 9 A HA 0.075 4.394 4.320 -0.001 0.000 0.219 9 A C 1.138 178.737 177.584 0.025 0.000 1.158 9 A CA 1.402 53.457 52.037 0.030 0.000 0.661 9 A CB -0.586 18.429 19.000 0.025 0.000 0.801 9 A HN 0.656 nan 8.150 nan 0.000 0.452 10 S N -2.057 113.657 115.700 0.023 0.000 2.547 10 S HA 0.605 5.075 4.470 -0.001 0.000 0.270 10 S C -1.911 172.701 174.600 0.021 0.000 1.150 10 S CA -0.507 57.708 58.200 0.025 0.000 0.850 10 S CB 1.356 64.567 63.200 0.019 0.000 1.118 10 S HN 0.724 nan 8.310 nan 0.000 0.461 11 L N 3.084 124.325 121.223 0.029 0.000 2.596 11 L HA 0.816 5.156 4.340 -0.001 0.000 0.265 11 L C -0.703 176.189 176.870 0.035 0.000 0.962 11 L CA 0.074 54.922 54.840 0.014 0.000 0.891 11 L CB 1.420 43.472 42.059 -0.012 0.000 1.248 11 L HN 0.961 nan 8.230 nan 0.000 0.410 12 A N 4.745 127.588 122.820 0.037 0.000 2.288 12 A HA 0.864 5.184 4.320 -0.001 0.000 0.320 12 A C -0.901 176.702 177.584 0.033 0.000 1.217 12 A CA -0.175 51.903 52.037 0.067 0.000 0.840 12 A CB 1.158 20.220 19.000 0.102 0.000 1.179 12 A HN 1.198 nan 8.150 nan 0.000 0.504 13 V N 0.028 119.955 119.914 0.021 0.000 2.971 13 V HA 0.758 4.877 4.120 -0.001 0.000 0.309 13 V C -0.059 176.020 176.094 -0.024 0.000 1.130 13 V CA -0.655 61.633 62.300 -0.021 0.000 0.964 13 V CB 1.431 33.211 31.823 -0.073 0.000 1.029 13 V HN 0.699 nan 8.190 nan 0.000 0.427 14 S N 2.851 118.530 115.700 -0.035 0.000 2.580 14 S HA 0.598 5.068 4.470 -0.001 0.000 0.274 14 S C -0.059 174.509 174.600 -0.055 0.000 1.329 14 S CA -0.377 57.798 58.200 -0.041 0.000 1.036 14 S CB 0.803 63.985 63.200 -0.031 0.000 0.919 14 S HN 0.715 nan 8.310 nan 0.000 0.515 15 L N 2.705 123.896 121.223 -0.054 0.000 2.628 15 L HA 0.077 4.416 4.340 -0.001 0.000 0.292 15 L C 1.627 178.475 176.870 -0.037 0.000 1.250 15 L CA 1.943 56.755 54.840 -0.046 0.000 0.892 15 L CB -0.808 41.225 42.059 -0.043 0.000 1.138 15 L HN 1.019 nan 8.230 nan 0.000 0.502 16 G N 1.643 110.425 108.800 -0.030 0.000 2.184 16 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.264 16 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.264 16 G C 0.279 175.181 174.900 0.003 0.000 0.975 16 G CA 0.481 45.581 45.100 0.000 0.000 0.642 16 G HN 0.754 nan 8.290 nan 0.000 0.536 17 Q N 1.035 120.787 119.800 -0.080 0.000 2.226 17 Q HA 0.594 4.933 4.340 -0.001 0.000 0.256 17 Q C -2.287 173.462 176.000 -0.418 0.000 0.962 17 Q CA -2.253 53.445 55.803 -0.176 0.000 0.887 17 Q CB 2.369 31.033 28.738 -0.123 0.000 1.282 17 Q HN 0.232 nan 8.270 nan 0.000 0.449 18 P HA 0.140 nan 4.420 nan 0.000 0.271 18 P C -1.481 175.559 177.300 -0.432 0.000 1.233 18 P CA 0.025 62.572 63.100 -0.922 0.000 0.789 18 P CB 0.815 32.048 31.700 -0.779 0.000 0.951 19 A N 0.781 123.385 122.820 -0.360 0.000 2.549 19 A HA 0.741 5.060 4.320 -0.001 0.000 0.297 19 A C -0.985 176.442 177.584 -0.262 0.000 1.061 19 A CA -0.374 51.496 52.037 -0.278 0.000 0.690 19 A CB 1.388 20.211 19.000 -0.295 0.000 1.287 19 A HN 0.442 nan 8.150 nan 0.000 0.402 20 T N 1.245 115.665 114.554 -0.222 0.000 2.993 20 T HA 0.615 4.965 4.350 -0.001 0.000 0.312 20 T C -1.034 173.557 174.700 -0.182 0.000 1.115 20 T CA -0.107 61.874 62.100 -0.198 0.000 1.027 20 T CB 0.907 69.701 68.868 -0.124 0.000 1.116 20 T HN 0.549 nan 8.240 nan 0.000 0.464 21 I N 1.518 121.962 120.570 -0.211 0.000 2.730 21 I HA 0.595 4.765 4.170 -0.001 0.000 0.298 21 I C -0.169 175.962 176.117 0.023 0.000 1.089 21 I CA -0.661 60.572 61.300 -0.112 0.000 1.041 21 I CB 2.543 40.430 38.000 -0.188 0.000 1.235 21 I HN 0.515 nan 8.210 nan 0.000 0.423 22 S N 2.421 118.222 115.700 0.169 0.000 2.648 22 S HA 0.658 5.128 4.470 -0.001 0.000 0.305 22 S C -1.300 173.527 174.600 0.380 0.000 1.094 22 S CA -0.643 57.717 58.200 0.267 0.000 0.983 22 S CB 2.155 65.441 63.200 0.143 0.000 1.101 22 S HN 0.729 nan 8.310 nan 0.000 0.514 23 c N 1.655 120.476 118.600 0.368 0.000 2.607 23 c HA 0.758 5.328 4.570 -0.001 0.000 0.350 23 c C 0.063 174.292 174.090 0.231 0.000 1.101 23 c CA -0.256 56.229 56.329 0.260 0.000 1.282 23 c CB -0.151 42.424 42.510 0.108 0.000 1.825 23 c HN 1.019 nan 8.230 nan 0.000 0.460 24 G N 4.295 113.184 108.800 0.148 0.000 2.422 24 G HA2 0.694 4.653 3.960 -0.001 0.000 0.317 24 G HA3 0.694 4.653 3.960 -0.001 0.000 0.317 24 G C -0.204 174.752 174.900 0.093 0.000 1.210 24 G CA 0.129 45.298 45.100 0.115 0.000 0.930 24 G HN 1.453 nan 8.290 nan 0.000 0.468 25 A N 2.039 124.929 122.820 0.116 0.000 2.310 25 A HA 0.572 4.892 4.320 -0.001 0.000 0.299 25 A C 1.491 179.088 177.584 0.021 0.000 1.147 25 A CA 0.158 52.227 52.037 0.053 0.000 0.818 25 A CB 0.929 19.977 19.000 0.081 0.000 1.096 25 A HN 1.447 nan 8.150 nan 0.000 0.495 26 S N 0.969 116.659 115.700 -0.017 0.000 2.603 26 S HA 0.062 4.532 4.470 -0.001 0.000 0.229 26 S C 0.895 175.483 174.600 -0.020 0.000 0.972 26 S CA 1.656 59.846 58.200 -0.016 0.000 0.935 26 S CB -0.178 63.008 63.200 -0.023 0.000 0.769 26 S HN 1.451 nan 8.310 nan 0.000 0.536 27 T N 0.395 115.009 114.554 0.101 0.000 3.652 27 T HA -0.026 4.324 4.350 -0.001 0.000 0.172 27 T C 1.152 175.899 174.700 0.079 0.000 0.635 27 T CA 0.801 62.953 62.100 0.087 0.000 0.911 27 T CB -0.900 68.020 68.868 0.088 0.000 0.805 27 T HN 0.585 nan 8.240 nan 0.000 0.289 28 S N 1.222 116.986 115.700 0.107 0.000 2.609 28 S HA 0.340 4.810 4.470 -0.001 0.000 0.250 28 S C 1.806 176.448 174.600 0.070 0.000 0.974 28 S CA 1.733 59.989 58.200 0.094 0.000 0.962 28 S CB -0.977 62.300 63.200 0.129 0.000 0.756 28 S HN 1.921 nan 8.310 nan 0.000 0.539 29 G N -0.871 107.959 108.800 0.050 0.000 2.792 29 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.201 29 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.201 29 G C 0.329 175.214 174.900 -0.025 0.000 1.322 29 G CA 0.012 45.124 45.100 0.019 0.000 0.910 29 G HN 1.334 nan 8.290 nan 0.000 0.535 30 Y N 0.775 121.031 120.300 -0.073 0.000 2.330 30 Y HA 0.647 5.196 4.550 -0.001 0.000 0.341 30 Y C 1.016 176.683 175.900 -0.388 0.000 1.278 30 Y CA 0.587 58.515 58.100 -0.286 0.000 1.453 30 Y CB 0.591 38.764 38.460 -0.479 0.000 1.342 30 Y HN 0.768 nan 8.280 nan 0.000 0.590 31 S N 0.975 116.385 115.700 -0.484 0.000 2.718 31 S HA 0.458 4.928 4.470 -0.001 0.000 0.294 31 S C -1.582 172.784 174.600 -0.391 0.000 1.157 31 S CA -0.304 57.711 58.200 -0.308 0.000 1.121 31 S CB -0.500 62.656 63.200 -0.072 0.000 1.015 31 S HN 0.582 nan 8.310 nan 0.000 0.479 32 Y N 3.085 123.370 120.300 -0.024 0.000 2.714 32 Y HA 0.428 4.977 4.550 -0.000 0.000 0.333 32 Y C 0.180 176.005 175.900 -0.126 0.000 1.220 32 Y CA -0.748 57.324 58.100 -0.046 0.000 1.513 32 Y CB -0.061 38.374 38.460 -0.041 0.000 1.435 32 Y HN 0.498 nan 8.280 nan 0.000 0.489 33 M N 2.666 122.189 119.600 -0.128 0.000 2.072 33 M HA 0.470 4.950 4.480 -0.001 0.000 0.331 33 M C -1.754 174.420 176.300 -0.210 0.000 1.004 33 M CA -0.714 54.397 55.300 -0.315 0.000 0.952 33 M CB 0.564 32.728 32.600 -0.726 0.000 1.511 33 M HN 0.257 nan 8.290 nan 0.000 0.422 34 D N 3.756 124.041 120.400 -0.192 0.000 2.228 34 D HA 0.579 5.219 4.640 -0.001 0.000 0.247 34 D C -1.657 174.542 176.300 -0.170 0.000 0.995 34 D CA 0.509 54.469 54.000 -0.067 0.000 0.903 34 D CB 1.000 41.814 40.800 0.023 0.000 1.205 34 D HN 0.650 nan 8.370 nan 0.000 0.459 35 W N 1.159 122.514 121.300 0.091 0.000 2.600 35 W HA 0.424 5.084 4.660 -0.000 0.000 0.325 35 W C -0.201 176.395 176.519 0.129 0.000 1.034 35 W CA -0.647 56.775 57.345 0.129 0.000 1.226 35 W CB 1.181 30.726 29.460 0.141 0.000 1.379 35 W HN 0.099 nan 8.180 nan 0.000 0.466 36 N N 2.243 121.186 118.700 0.405 0.000 2.432 36 N HA 0.416 5.156 4.740 -0.001 0.000 0.292 36 N C -1.320 174.334 175.510 0.241 0.000 1.193 36 N CA -0.769 52.443 53.050 0.271 0.000 0.878 36 N CB 1.860 40.486 38.487 0.232 0.000 1.252 36 N HN 0.462 nan 8.380 nan 0.000 0.520 37 Q N 0.612 120.440 119.800 0.046 0.000 2.284 37 Q HA 0.228 4.568 4.340 -0.001 0.000 0.269 37 Q C -1.826 174.107 176.000 -0.111 0.000 1.026 37 Q CA -0.445 55.228 55.803 -0.217 0.000 0.831 37 Q CB 1.643 30.063 28.738 -0.530 0.000 1.322 37 Q HN 0.530 nan 8.270 nan 0.000 0.419 38 Q N 3.971 123.722 119.800 -0.082 0.000 2.456 38 Q HA 0.300 4.640 4.340 -0.001 0.000 0.252 38 Q C -1.046 174.922 176.000 -0.054 0.000 1.042 38 Q CA -0.393 55.402 55.803 -0.013 0.000 0.766 38 Q CB 0.952 29.753 28.738 0.104 0.000 1.196 38 Q HN 0.455 nan 8.270 nan 0.000 0.504 39 K N 4.100 124.461 120.400 -0.066 0.000 2.524 39 K HA 0.060 4.379 4.320 -0.001 0.000 0.279 39 K C -2.209 174.385 176.600 -0.010 0.000 0.993 39 K CA -1.067 55.196 56.287 -0.042 0.000 1.030 39 K CB 0.037 32.518 32.500 -0.032 0.000 0.891 39 K HN 0.441 nan 8.250 nan 0.000 0.488 40 P HA -0.105 nan 4.420 nan 0.000 0.261 40 P C 0.587 177.898 177.300 0.018 0.000 1.183 40 P CA 0.751 63.863 63.100 0.021 0.000 0.761 40 P CB 0.498 32.214 31.700 0.026 0.000 0.785 41 G N 1.269 110.084 108.800 0.026 0.000 2.176 41 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.253 41 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.253 41 G C 0.131 175.038 174.900 0.012 0.000 0.979 41 G CA -0.152 44.960 45.100 0.020 0.000 0.641 41 G HN 0.551 nan 8.290 nan 0.000 0.530 42 Q N 0.093 119.899 119.800 0.010 0.000 2.333 42 Q HA 0.674 5.014 4.340 -0.001 0.000 0.266 42 Q C -2.303 173.699 176.000 0.003 0.000 1.053 42 Q CA -1.838 53.966 55.803 0.002 0.000 0.890 42 Q CB 1.709 30.443 28.738 -0.006 0.000 1.337 42 Q HN 0.283 nan 8.270 nan 0.000 0.474 43 P HA 0.381 nan 4.420 nan 0.000 0.278 43 P C -2.583 174.715 177.300 -0.003 0.000 1.258 43 P CA -1.727 61.370 63.100 -0.005 0.000 0.811 43 P CB -0.381 31.313 31.700 -0.011 0.000 1.063 44 P HA 0.195 nan 4.420 nan 0.000 0.268 44 P C -0.233 177.068 177.300 0.001 0.000 1.204 44 P CA 0.225 63.331 63.100 0.011 0.000 0.768 44 P CB 0.414 32.114 31.700 -0.000 0.000 0.842 45 R N 2.835 123.335 120.500 -0.000 0.000 2.514 45 R HA 0.396 4.736 4.340 -0.001 0.000 0.301 45 R C -0.127 176.184 176.300 0.018 0.000 0.962 45 R CA -0.920 55.178 56.100 -0.005 0.000 0.882 45 R CB 1.114 31.398 30.300 -0.026 0.000 1.143 45 R HN 0.402 nan 8.270 nan 0.000 0.452 46 R N 3.896 124.415 120.500 0.032 0.000 2.594 46 R HA 0.144 4.484 4.340 -0.001 0.000 0.272 46 R C 0.277 176.614 176.300 0.062 0.000 1.074 46 R CA 0.112 56.257 56.100 0.075 0.000 1.105 46 R CB 0.609 30.959 30.300 0.083 0.000 1.008 46 R HN 0.719 nan 8.270 nan 0.000 0.472 47 L N 3.726 125.004 121.223 0.091 0.000 2.694 47 L HA 0.349 4.689 4.340 -0.001 0.000 0.228 47 L C 0.253 177.168 176.870 0.074 0.000 1.048 47 L CA 0.125 54.965 54.840 0.000 0.000 0.887 47 L CB 0.513 42.489 42.059 -0.138 0.000 1.265 47 L HN 0.515 nan 8.230 nan 0.000 0.492 48 I N 0.115 120.795 120.570 0.183 0.000 2.569 48 I HA 0.284 4.454 4.170 -0.001 0.000 0.290 48 I C -1.324 174.934 176.117 0.234 0.000 1.088 48 I CA -0.829 60.570 61.300 0.165 0.000 1.047 48 I CB 2.337 40.478 38.000 0.236 0.000 1.237 48 I HN -0.038 nan 8.210 nan 0.000 0.421 49 Y N 3.529 123.893 120.300 0.106 0.000 2.602 49 Y HA 0.755 5.305 4.550 -0.000 0.000 0.342 49 Y C 0.225 176.159 175.900 0.057 0.000 1.029 49 Y CA -1.635 56.508 58.100 0.072 0.000 1.080 49 Y CB 1.043 39.538 38.460 0.058 0.000 1.284 49 Y HN 0.450 nan 8.280 nan 0.000 0.485 50 L N 2.076 123.373 121.223 0.123 0.000 3.660 50 L HA -0.387 3.953 4.340 -0.001 0.000 0.440 50 L C 0.544 177.380 176.870 -0.057 0.000 1.262 50 L CA 0.635 55.468 54.840 -0.011 0.000 0.837 50 L CB -1.852 40.219 42.059 0.021 0.000 1.689 50 L HN 0.922 nan 8.230 nan 0.000 0.890 51 V N -3.380 116.527 119.914 -0.012 0.000 0.508 51 V HA -0.477 3.643 4.120 -0.001 0.000 0.092 51 V C 1.461 177.636 176.094 0.136 0.000 2.282 51 V CA 2.550 64.905 62.300 0.092 0.000 3.591 51 V CB -1.270 30.630 31.823 0.128 0.000 0.878 51 V HN 0.850 nan 8.190 nan 0.000 0.919 52 S N -1.615 114.099 115.700 0.024 0.000 2.649 52 S HA 0.256 4.725 4.470 -0.001 0.000 0.246 52 S C 0.258 174.806 174.600 -0.086 0.000 1.057 52 S CA 0.166 58.371 58.200 0.009 0.000 1.051 52 S CB 0.216 63.425 63.200 0.016 0.000 1.018 52 S HN 0.630 nan 8.310 nan 0.000 0.569 53 N N 2.760 121.310 118.700 -0.251 0.000 2.442 53 N HA 0.292 5.032 4.740 -0.001 0.000 0.265 53 N C -0.922 174.312 175.510 -0.461 0.000 1.138 53 N CA 0.152 52.925 53.050 -0.462 0.000 0.956 53 N CB 0.718 38.651 38.487 -0.924 0.000 1.067 53 N HN 0.425 nan 8.380 nan 0.000 0.474 54 L N 2.626 123.733 121.223 -0.193 0.000 2.281 54 L HA 0.174 4.514 4.340 -0.001 0.000 0.285 54 L C 1.024 177.924 176.870 0.051 0.000 1.074 54 L CA -0.485 54.325 54.840 -0.050 0.000 0.817 54 L CB 0.639 42.703 42.059 0.008 0.000 1.168 54 L HN 0.318 nan 8.230 nan 0.000 0.434 55 E N 2.120 122.405 120.200 0.142 0.000 2.408 55 E HA 0.041 4.391 4.350 -0.001 0.000 0.259 55 E C 0.027 176.696 176.600 0.116 0.000 1.110 55 E CA -0.340 56.201 56.400 0.235 0.000 0.929 55 E CB 0.596 30.424 29.700 0.212 0.000 0.971 55 E HN 0.447 nan 8.360 nan 0.000 0.438 56 S N 0.507 116.269 115.700 0.103 0.000 2.702 56 S HA 0.107 4.576 4.470 -0.001 0.000 0.314 56 S C 1.208 175.831 174.600 0.038 0.000 1.244 56 S CA 1.083 59.319 58.200 0.060 0.000 1.058 56 S CB -0.102 63.124 63.200 0.044 0.000 0.783 56 S HN 0.804 nan 8.310 nan 0.000 0.503 57 G N 2.390 111.210 108.800 0.033 0.000 2.205 57 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.261 57 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.261 57 G C 0.179 175.092 174.900 0.021 0.000 0.980 57 G CA 0.084 45.199 45.100 0.025 0.000 0.632 57 G HN 0.788 nan 8.290 nan 0.000 0.533 58 V N 3.271 123.194 119.914 0.016 0.000 2.508 58 V HA 0.436 4.555 4.120 -0.001 0.000 0.281 58 V C -1.063 175.067 176.094 0.060 0.000 1.041 58 V CA -0.912 61.383 62.300 -0.009 0.000 1.016 58 V CB 1.132 32.914 31.823 -0.069 0.000 0.984 58 V HN 0.263 nan 8.190 nan 0.000 0.478 59 P HA 0.303 nan 4.420 nan 0.000 0.277 59 P C 0.645 178.056 177.300 0.185 0.000 1.240 59 P CA -0.435 62.758 63.100 0.156 0.000 0.798 59 P CB 1.043 32.846 31.700 0.171 0.000 0.979 60 A N 3.031 125.914 122.820 0.106 0.000 2.009 60 A HA -0.301 4.019 4.320 -0.001 0.000 0.222 60 A C 1.922 179.549 177.584 0.071 0.000 1.175 60 A CA 1.710 53.791 52.037 0.074 0.000 0.651 60 A CB -1.050 17.972 19.000 0.037 0.000 0.815 60 A HN 0.588 nan 8.150 nan 0.000 0.459 61 R N -2.153 118.390 120.500 0.070 0.000 2.303 61 R HA -0.049 4.291 4.340 -0.001 0.000 0.225 61 R C -0.535 175.672 176.300 -0.154 0.000 1.114 61 R CA 0.508 56.584 56.100 -0.039 0.000 1.007 61 R CB -0.314 29.936 30.300 -0.083 0.000 0.861 61 R HN 0.507 nan 8.270 nan 0.000 0.471 62 F N 0.439 120.381 119.950 -0.013 0.000 2.427 62 F HA 0.240 4.767 4.527 -0.000 0.000 0.346 62 F C 0.164 175.935 175.800 -0.047 0.000 1.120 62 F CA -0.543 57.433 58.000 -0.040 0.000 1.033 62 F CB 1.755 40.743 39.000 -0.020 0.000 1.126 62 F HN -0.190 nan 8.300 nan 0.000 0.462 63 S N 1.221 116.958 115.700 0.062 0.000 2.541 63 S HA 0.847 5.316 4.470 -0.001 0.000 0.280 63 S C -0.296 174.303 174.600 -0.001 0.000 1.112 63 S CA -1.061 57.160 58.200 0.036 0.000 0.925 63 S CB 1.763 64.968 63.200 0.009 0.000 1.067 63 S HN 0.837 nan 8.310 nan 0.000 0.479 64 G N 0.745 109.568 108.800 0.039 0.000 2.471 64 G HA2 0.779 4.738 3.960 -0.001 0.000 0.332 64 G HA3 0.779 4.738 3.960 -0.001 0.000 0.332 64 G C -0.776 174.201 174.900 0.128 0.000 1.176 64 G CA -0.816 44.340 45.100 0.092 0.000 0.949 64 G HN 1.181 nan 8.290 nan 0.000 0.488 65 S N -1.649 114.178 115.700 0.212 0.000 2.587 65 S HA 0.902 5.372 4.470 -0.001 0.000 0.269 65 S C -0.073 174.681 174.600 0.257 0.000 1.154 65 S CA -0.084 58.220 58.200 0.173 0.000 0.824 65 S CB 1.388 64.640 63.200 0.087 0.000 1.118 65 S HN 2.574 nan 8.310 nan 0.000 0.462 66 G N 0.234 109.116 108.800 0.137 0.000 2.483 66 G HA2 0.447 4.407 3.960 -0.001 0.000 0.521 66 G HA3 0.447 4.407 3.960 -0.001 0.000 0.521 66 G C -0.418 174.453 174.900 -0.049 0.000 1.278 66 G CA 0.355 45.430 45.100 -0.042 0.000 0.965 66 G HN 2.435 nan 8.290 nan 0.000 0.504 67 S N -2.567 112.856 115.700 -0.462 0.000 2.671 67 S HA 0.883 5.352 4.470 -0.001 0.000 0.270 67 S C 1.512 175.848 174.600 -0.439 0.000 1.166 67 S CA 0.728 58.824 58.200 -0.174 0.000 0.868 67 S CB 0.895 64.114 63.200 0.032 0.000 1.190 67 S HN 3.142 nan 8.310 nan 0.000 0.494 68 G N 1.349 110.148 108.800 -0.002 0.000 2.677 68 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.321 68 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.321 68 G C 0.905 175.845 174.900 0.067 0.000 1.181 68 G CA 2.018 47.123 45.100 0.010 0.000 0.965 68 G HN 2.256 nan 8.290 nan 0.000 0.548 69 T N -2.063 112.428 114.554 -0.105 0.000 3.044 69 T HA 0.474 4.823 4.350 -0.001 0.000 0.260 69 T C -0.136 174.473 174.700 -0.153 0.000 1.019 69 T CA 0.914 63.019 62.100 0.008 0.000 0.921 69 T CB 0.728 69.603 68.868 0.012 0.000 1.053 69 T HN 0.420 nan 8.240 nan 0.000 0.533 70 D N 1.053 121.045 120.400 -0.681 0.000 2.492 70 D HA 0.629 5.269 4.640 -0.001 0.000 0.248 70 D C -1.167 174.492 176.300 -1.069 0.000 1.101 70 D CA -0.364 53.295 54.000 -0.569 0.000 0.840 70 D CB 1.357 41.972 40.800 -0.307 0.000 1.209 70 D HN 0.213 nan 8.370 nan 0.000 0.524 71 F N -0.019 120.007 119.950 0.125 0.000 2.613 71 F HA 0.589 5.115 4.527 -0.000 0.000 0.310 71 F C 0.420 176.414 175.800 0.324 0.000 1.085 71 F CA -0.871 57.255 58.000 0.210 0.000 0.945 71 F CB 2.222 41.350 39.000 0.212 0.000 1.298 71 F HN 0.065 nan 8.300 nan 0.000 0.455 72 T N -0.155 114.699 114.554 0.500 0.000 2.900 72 T HA 0.734 5.083 4.350 -0.001 0.000 0.303 72 T C -1.873 172.855 174.700 0.046 0.000 1.142 72 T CA -0.762 61.517 62.100 0.298 0.000 1.007 72 T CB 1.911 70.834 68.868 0.091 0.000 1.156 72 T HN 0.718 nan 8.240 nan 0.000 0.490 73 L N 2.107 123.038 121.223 -0.487 0.000 2.325 73 L HA 0.598 4.937 4.340 -0.001 0.000 0.281 73 L C -0.923 175.674 176.870 -0.455 0.000 1.004 73 L CA -0.486 53.913 54.840 -0.734 0.000 0.823 73 L CB 1.201 42.274 42.059 -1.645 0.000 1.236 73 L HN 0.806 nan 8.230 nan 0.000 0.415 74 N N 6.100 124.627 118.700 -0.288 0.000 2.405 74 N HA 0.556 5.295 4.740 -0.001 0.000 0.299 74 N C -1.183 174.131 175.510 -0.325 0.000 1.075 74 N CA -0.629 52.269 53.050 -0.254 0.000 0.884 74 N CB 2.189 40.590 38.487 -0.144 0.000 1.194 74 N HN 0.500 nan 8.380 nan 0.000 0.491 75 I N 1.370 121.702 120.570 -0.397 0.000 2.382 75 I HA 0.236 4.406 4.170 -0.001 0.000 0.285 75 I C -0.702 175.225 176.117 -0.316 0.000 1.007 75 I CA -0.480 60.491 61.300 -0.547 0.000 1.142 75 I CB 1.064 38.670 38.000 -0.656 0.000 1.289 75 I HN 0.470 nan 8.210 nan 0.000 0.453 76 H N 7.060 125.940 119.070 -0.317 0.000 3.018 76 H HA 0.455 5.011 4.556 -0.001 0.000 0.334 76 H C -2.708 172.518 175.328 -0.170 0.000 0.983 76 H CA -1.619 54.306 56.048 -0.206 0.000 1.363 76 H CB 2.421 32.094 29.762 -0.148 0.000 1.668 76 H HN 0.339 nan 8.280 nan 0.000 0.513 77 P HA 0.194 nan 4.420 nan 0.000 0.287 77 P C -0.783 176.477 177.300 -0.067 0.000 1.292 77 P CA -0.758 62.419 63.100 0.129 0.000 0.879 77 P CB 1.936 33.747 31.700 0.185 0.000 1.214 78 V N 1.577 121.429 119.914 -0.104 0.000 2.583 78 V HA 0.143 4.263 4.120 -0.001 0.000 0.287 78 V C 0.689 176.755 176.094 -0.048 0.000 1.051 78 V CA 0.112 62.349 62.300 -0.104 0.000 1.010 78 V CB 0.328 32.083 31.823 -0.113 0.000 0.988 78 V HN 0.517 nan 8.190 nan 0.000 0.478 79 E N 3.320 123.508 120.200 -0.019 0.000 2.281 79 E HA 0.363 4.713 4.350 -0.001 0.000 0.257 79 E C 0.483 177.088 176.600 0.010 0.000 0.971 79 E CA -0.703 55.698 56.400 0.003 0.000 0.839 79 E CB 1.608 31.326 29.700 0.029 0.000 1.238 79 E HN 0.611 nan 8.360 nan 0.000 0.412 80 E N 0.890 121.090 120.200 -0.000 0.000 2.051 80 E HA -0.195 4.155 4.350 -0.001 0.000 0.192 80 E C 1.618 178.227 176.600 0.016 0.000 0.991 80 E CA 1.187 57.582 56.400 -0.008 0.000 0.799 80 E CB 0.080 29.763 29.700 -0.028 0.000 0.748 80 E HN 0.514 nan 8.360 nan 0.000 0.449 81 E N 0.953 121.172 120.200 0.032 0.000 2.510 81 E HA -0.223 4.127 4.350 -0.001 0.000 0.202 81 E C 0.512 177.163 176.600 0.084 0.000 1.072 81 E CA 0.982 57.408 56.400 0.044 0.000 0.883 81 E CB 0.005 29.733 29.700 0.046 0.000 0.818 81 E HN 0.170 nan 8.360 nan 0.000 0.548 82 D N 1.413 121.886 120.400 0.121 0.000 2.323 82 D HA 0.113 4.752 4.640 -0.001 0.000 0.209 82 D C 0.429 176.855 176.300 0.210 0.000 0.973 82 D CA 0.720 54.858 54.000 0.230 0.000 0.874 82 D CB 0.015 40.943 40.800 0.214 0.000 0.930 82 D HN 0.345 nan 8.370 nan 0.000 0.521 83 A N 0.416 123.301 122.820 0.108 0.000 2.584 83 A HA 0.419 4.739 4.320 -0.001 0.000 0.239 83 A C 0.626 178.235 177.584 0.040 0.000 1.043 83 A CA 0.890 52.974 52.037 0.078 0.000 0.756 83 A CB -0.098 18.914 19.000 0.020 0.000 0.963 83 A HN 0.335 nan 8.150 nan 0.000 0.511 84 A N 1.752 124.599 122.820 0.046 0.000 2.306 84 A HA 0.538 4.858 4.320 -0.001 0.000 0.289 84 A C -0.191 177.362 177.584 -0.052 0.000 0.993 84 A CA -0.079 51.927 52.037 -0.051 0.000 0.548 84 A CB -0.511 18.373 19.000 -0.193 0.000 1.524 84 A HN 1.425 nan 8.150 nan 0.000 0.627 85 T N 0.586 115.059 114.554 -0.135 0.000 2.867 85 T HA 0.659 5.008 4.350 -0.001 0.000 0.282 85 T C -1.194 173.288 174.700 -0.364 0.000 1.000 85 T CA 0.250 62.232 62.100 -0.197 0.000 1.042 85 T CB 0.597 69.328 68.868 -0.229 0.000 0.973 85 T HN 0.439 nan 8.240 nan 0.000 0.465 86 Y N 1.157 121.306 120.300 -0.251 0.000 2.364 86 Y HA 0.547 5.097 4.550 -0.000 0.000 0.340 86 Y C -0.573 175.231 175.900 -0.160 0.000 0.975 86 Y CA -0.954 57.111 58.100 -0.058 0.000 1.089 86 Y CB 1.299 39.805 38.460 0.078 0.000 1.192 86 Y HN 0.602 nan 8.280 nan 0.000 0.454 87 Y N 1.206 121.732 120.300 0.376 0.000 2.524 87 Y HA 0.628 5.178 4.550 -0.000 0.000 0.344 87 Y C -0.056 175.962 175.900 0.196 0.000 1.012 87 Y CA -1.399 56.855 58.100 0.257 0.000 1.068 87 Y CB 1.449 39.978 38.460 0.114 0.000 1.249 87 Y HN 0.675 nan 8.280 nan 0.000 0.468 88 c N -0.160 118.469 118.600 0.047 0.000 2.435 88 c HA 0.892 5.462 4.570 -0.001 0.000 0.333 88 c C -0.045 173.934 174.090 -0.185 0.000 1.202 88 c CA -0.994 55.063 56.329 -0.454 0.000 1.830 88 c CB 0.960 42.851 42.510 -1.032 0.000 2.326 88 c HN 0.821 nan 8.230 nan 0.000 0.507 89 S N 0.524 116.096 115.700 -0.214 0.000 2.776 89 S HA 0.472 4.942 4.470 -0.001 0.000 0.284 89 S C -0.766 173.762 174.600 -0.121 0.000 1.160 89 S CA -0.376 57.761 58.200 -0.105 0.000 1.051 89 S CB 0.173 63.328 63.200 -0.075 0.000 1.037 89 S HN 1.262 nan 8.310 nan 0.000 0.485 90 H N 2.501 121.484 119.070 -0.145 0.000 2.562 90 H HA 0.711 5.266 4.556 -0.001 0.000 0.352 90 H C 0.852 176.138 175.328 -0.071 0.000 1.125 90 H CA 0.085 56.055 56.048 -0.130 0.000 1.379 90 H CB 1.189 30.888 29.762 -0.104 0.000 1.464 90 H HN 0.612 nan 8.280 nan 0.000 0.563 91 I N 1.181 121.487 120.570 -0.440 0.000 4.442 91 I HA 0.391 4.561 4.170 -0.001 0.000 0.331 91 I C 2.003 177.971 176.117 -0.248 0.000 1.364 91 I CA 0.474 61.525 61.300 -0.416 0.000 1.207 91 I CB -1.510 36.392 38.000 -0.163 0.000 1.298 91 I HN 0.871 nan 8.210 nan 0.000 0.463 92 R N 1.305 121.816 120.500 0.018 0.000 2.235 92 R HA 0.280 4.619 4.340 -0.001 0.000 0.213 92 R C 0.836 177.243 176.300 0.178 0.000 1.059 92 R CA 1.405 57.635 56.100 0.216 0.000 0.997 92 R CB -0.477 30.005 30.300 0.303 0.000 0.884 92 R HN 0.980 nan 8.270 nan 0.000 0.462 93 E N -1.020 119.336 120.200 0.262 0.000 2.304 93 E HA 0.448 4.798 4.350 -0.001 0.000 0.277 93 E C -1.264 175.388 176.600 0.087 0.000 0.898 93 E CA -0.877 55.647 56.400 0.206 0.000 0.764 93 E CB 1.364 31.214 29.700 0.251 0.000 1.216 93 E HN 0.121 nan 8.360 nan 0.000 0.419 94 L N 4.810 126.039 121.223 0.011 0.000 2.416 94 L HA 0.417 4.756 4.340 -0.001 0.000 0.272 94 L C -2.104 174.791 176.870 0.041 0.000 1.161 94 L CA -1.244 53.591 54.840 -0.008 0.000 0.845 94 L CB 0.584 42.623 42.059 -0.033 0.000 1.119 94 L HN 0.555 nan 8.230 nan 0.000 0.464 95 P HA 0.151 nan 4.420 nan 0.000 0.280 95 P C -0.999 176.328 177.300 0.046 0.000 1.244 95 P CA -0.392 62.719 63.100 0.018 0.000 0.784 95 P CB 0.625 32.335 31.700 0.016 0.000 0.913 96 R N 1.565 122.009 120.500 -0.092 0.000 2.697 96 R HA 0.229 4.569 4.340 -0.001 0.000 0.265 96 R C 0.760 177.052 176.300 -0.014 0.000 1.009 96 R CA 0.602 56.565 56.100 -0.228 0.000 1.099 96 R CB -0.029 30.129 30.300 -0.236 0.000 0.965 96 R HN 0.691 nan 8.270 nan 0.000 0.428 97 S N -0.032 115.743 115.700 0.125 0.000 2.618 97 S HA 0.561 5.031 4.470 -0.001 0.000 0.277 97 S C -0.866 173.778 174.600 0.073 0.000 1.138 97 S CA -0.956 57.318 58.200 0.123 0.000 0.844 97 S CB 2.315 65.607 63.200 0.154 0.000 1.127 97 S HN 0.420 nan 8.310 nan 0.000 0.474 98 S N 0.328 116.047 115.700 0.032 0.000 2.536 98 S HA 0.813 5.282 4.470 -0.001 0.000 0.298 98 S C 0.495 175.139 174.600 0.073 0.000 1.083 98 S CA -0.528 57.688 58.200 0.027 0.000 0.995 98 S CB 1.431 64.608 63.200 -0.038 0.000 1.058 98 S HN 1.149 nan 8.310 nan 0.000 0.488 99 G N 0.495 109.361 108.800 0.111 0.000 2.636 99 G HA2 0.410 4.370 3.960 -0.001 0.000 0.246 99 G HA3 0.410 4.370 3.960 -0.001 0.000 0.246 99 G C 0.992 176.037 174.900 0.243 0.000 1.216 99 G CA -0.223 44.966 45.100 0.147 0.000 0.854 99 G HN 0.850 nan 8.290 nan 0.000 0.572 100 G N -1.066 107.846 108.800 0.185 0.000 2.744 100 G HA2 0.481 4.441 3.960 -0.001 0.000 0.211 100 G HA3 0.481 4.441 3.960 -0.001 0.000 0.211 100 G C 0.963 175.990 174.900 0.212 0.000 1.143 100 G CA 0.915 46.132 45.100 0.194 0.000 0.788 100 G HN 1.961 nan 8.290 nan 0.000 0.534 101 G N -1.979 106.904 108.800 0.137 0.000 2.629 101 G HA2 0.170 4.129 3.960 -0.001 0.000 0.686 101 G HA3 0.170 4.129 3.960 -0.001 0.000 0.686 101 G C -0.674 174.183 174.900 -0.073 0.000 1.232 101 G CA -0.384 44.607 45.100 -0.182 0.000 0.803 101 G HN 0.551 nan 8.290 nan 0.000 0.638 102 T N 1.295 115.799 114.554 -0.083 0.000 2.864 102 T HA 0.491 4.841 4.350 -0.001 0.000 0.299 102 T C 0.173 174.905 174.700 0.055 0.000 1.011 102 T CA -0.530 61.587 62.100 0.028 0.000 0.975 102 T CB 1.393 70.311 68.868 0.082 0.000 0.962 102 T HN 0.717 nan 8.240 nan 0.000 0.448 103 K N 3.475 123.898 120.400 0.039 0.000 2.378 103 K HA 0.331 4.651 4.320 -0.001 0.000 0.288 103 K C -0.588 176.075 176.600 0.105 0.000 1.057 103 K CA -0.611 55.715 56.287 0.065 0.000 0.971 103 K CB -0.004 32.526 32.500 0.051 0.000 0.975 103 K HN 0.335 nan 8.250 nan 0.000 0.475 104 L N 5.144 126.468 121.223 0.167 0.000 2.276 104 L HA 0.340 4.680 4.340 -0.001 0.000 0.286 104 L C -0.824 176.127 176.870 0.134 0.000 1.061 104 L CA 0.177 55.113 54.840 0.160 0.000 0.807 104 L CB 0.703 42.934 42.059 0.287 0.000 1.177 104 L HN 0.814 nan 8.230 nan 0.000 0.429 105 E N 5.432 125.705 120.200 0.121 0.000 2.246 105 E HA 0.433 4.783 4.350 -0.001 0.000 0.266 105 E C -1.052 175.628 176.600 0.132 0.000 0.880 105 E CA -0.887 55.606 56.400 0.154 0.000 0.762 105 E CB 1.685 31.520 29.700 0.224 0.000 1.180 105 E HN 0.278 nan 8.360 nan 0.000 0.416 106 I N 2.511 123.133 120.570 0.087 0.000 2.588 106 I HA 0.082 4.252 4.170 -0.001 0.000 0.283 106 I C 0.447 176.554 176.117 -0.017 0.000 1.119 106 I CA -0.043 61.263 61.300 0.010 0.000 1.419 106 I CB 0.457 38.423 38.000 -0.057 0.000 1.394 106 I HN 0.681 nan 8.210 nan 0.000 0.562 107 K N 7.117 127.492 120.400 -0.041 0.000 2.227 107 K HA 0.492 4.812 4.320 -0.001 0.000 0.280 107 K C -0.402 176.026 176.600 -0.286 0.000 1.041 107 K CA -0.561 55.684 56.287 -0.069 0.000 0.905 107 K CB 0.996 33.537 32.500 0.068 0.000 1.068 107 K HN 0.715 nan 8.250 nan 0.000 0.470 108 R N 2.118 122.228 120.500 -0.651 0.000 2.855 108 R HA 0.618 4.958 4.340 -0.001 0.000 0.266 108 R C -1.146 175.037 176.300 -0.195 0.000 1.034 108 R CA -0.945 54.886 56.100 -0.448 0.000 0.944 108 R CB 0.605 30.593 30.300 -0.520 0.000 1.219 108 R HN 0.460 nan 8.270 nan 0.000 0.474 109 A N 1.152 123.937 122.820 -0.058 0.000 2.586 109 A HA 0.086 4.406 4.320 -0.001 0.000 0.231 109 A C -0.507 177.187 177.584 0.184 0.000 1.055 109 A CA 0.265 52.339 52.037 0.062 0.000 0.756 109 A CB -0.349 18.677 19.000 0.043 0.000 0.988 109 A HN 0.694 nan 8.150 nan 0.000 0.509 110 D N 0.282 120.829 120.400 0.246 0.000 2.423 110 D HA 0.450 5.090 4.640 -0.001 0.000 0.238 110 D C 0.181 176.641 176.300 0.267 0.000 1.142 110 D CA 1.517 55.708 54.000 0.319 0.000 0.884 110 D CB 0.880 41.815 40.800 0.224 0.000 1.199 110 D HN 0.807 nan 8.370 nan 0.000 0.438 111 A N 0.697 123.722 122.820 0.342 0.000 2.455 111 A HA 0.668 4.988 4.320 -0.001 0.000 0.300 111 A C -0.456 177.292 177.584 0.274 0.000 1.040 111 A CA -0.708 51.481 52.037 0.252 0.000 0.697 111 A CB 1.476 20.598 19.000 0.202 0.000 1.265 111 A HN 0.555 nan 8.150 nan 0.000 0.407 112 A N 3.621 126.551 122.820 0.184 0.000 2.462 112 A HA 0.628 4.948 4.320 -0.001 0.000 0.243 112 A C -2.165 175.444 177.584 0.042 0.000 1.076 112 A CA -0.963 51.137 52.037 0.106 0.000 0.773 112 A CB -0.477 18.574 19.000 0.085 0.000 1.010 112 A HN 0.585 nan 8.150 nan 0.000 0.493 113 P HA 0.205 nan 4.420 nan 0.000 0.274 113 P C -0.428 176.880 177.300 0.013 0.000 1.231 113 P CA -0.006 63.091 63.100 -0.006 0.000 0.790 113 P CB 0.565 32.073 31.700 -0.320 0.000 0.951 114 T N 1.390 115.988 114.554 0.074 0.000 2.771 114 T HA 0.349 4.699 4.350 -0.001 0.000 0.291 114 T C 0.028 174.766 174.700 0.063 0.000 0.954 114 T CA -0.293 61.841 62.100 0.057 0.000 1.045 114 T CB 0.400 69.312 68.868 0.073 0.000 0.917 114 T HN 0.106 nan 8.240 nan 0.000 0.484 115 V N 3.396 123.326 119.914 0.025 0.000 2.487 115 V HA 0.524 4.644 4.120 -0.001 0.000 0.298 115 V C -0.232 175.866 176.094 0.006 0.000 1.028 115 V CA -0.830 61.476 62.300 0.011 0.000 0.860 115 V CB 1.885 33.667 31.823 -0.067 0.000 0.991 115 V HN 0.971 nan 8.190 nan 0.000 0.427 116 S N 5.411 121.140 115.700 0.049 0.000 2.519 116 S HA 0.677 5.146 4.470 -0.001 0.000 0.309 116 S C -0.454 174.002 174.600 -0.240 0.000 1.100 116 S CA -0.386 57.757 58.200 -0.095 0.000 1.059 116 S CB 1.893 65.125 63.200 0.052 0.000 1.008 116 S HN 0.658 nan 8.310 nan 0.000 0.478 117 I N 2.684 123.048 120.570 -0.344 0.000 2.577 117 I HA 0.597 4.767 4.170 -0.001 0.000 0.300 117 I C -1.597 174.180 176.117 -0.567 0.000 0.990 117 I CA -0.797 60.369 61.300 -0.223 0.000 1.283 117 I CB 0.717 38.748 38.000 0.051 0.000 1.411 117 I HN 0.544 nan 8.210 nan 0.000 0.515 118 F N 6.060 126.026 119.950 0.026 0.000 2.585 118 F HA 0.452 4.979 4.527 -0.000 0.000 0.319 118 F C -2.316 173.361 175.800 -0.204 0.000 1.165 118 F CA -1.840 56.097 58.000 -0.106 0.000 0.949 118 F CB 1.292 40.216 39.000 -0.126 0.000 1.218 118 F HN 0.249 nan 8.300 nan 0.000 0.453 119 P HA 0.246 nan 4.420 nan 0.000 0.272 119 P C -2.625 174.519 177.300 -0.260 0.000 1.240 119 P CA -1.277 61.441 63.100 -0.637 0.000 0.791 119 P CB 0.061 31.238 31.700 -0.871 0.000 0.978 120 P HA 0.104 nan 4.420 nan 0.000 0.275 120 P C -0.309 176.902 177.300 -0.149 0.000 1.227 120 P CA -0.148 62.798 63.100 -0.257 0.000 0.781 120 P CB 0.210 31.631 31.700 -0.466 0.000 0.906 121 S N 0.861 116.495 115.700 -0.110 0.000 2.585 121 S HA 0.099 4.569 4.470 -0.001 0.000 0.273 121 S C 1.353 175.927 174.600 -0.043 0.000 1.339 121 S CA -0.301 57.859 58.200 -0.065 0.000 1.028 121 S CB 0.326 63.491 63.200 -0.059 0.000 0.906 121 S HN 0.334 nan 8.310 nan 0.000 0.528 122 S N 1.497 117.184 115.700 -0.021 0.000 2.374 122 S HA -0.182 4.288 4.470 -0.001 0.000 0.227 122 S C 1.785 176.377 174.600 -0.013 0.000 1.037 122 S CA 1.921 60.117 58.200 -0.007 0.000 1.024 122 S CB -0.602 62.596 63.200 -0.003 0.000 0.861 122 S HN 0.849 nan 8.310 nan 0.000 0.456 123 E N 0.969 121.156 120.200 -0.022 0.000 2.012 123 E HA -0.217 4.133 4.350 -0.001 0.000 0.197 123 E C 2.277 178.859 176.600 -0.030 0.000 1.007 123 E CA 1.404 57.790 56.400 -0.023 0.000 0.816 123 E CB -0.250 29.434 29.700 -0.026 0.000 0.762 123 E HN 0.510 nan 8.360 nan 0.000 0.451 124 Q N 0.349 120.122 119.800 -0.045 0.000 2.096 124 Q HA -0.202 4.138 4.340 -0.001 0.000 0.204 124 Q C 2.194 178.164 176.000 -0.049 0.000 0.982 124 Q CA 1.218 56.987 55.803 -0.057 0.000 0.850 124 Q CB -0.153 28.534 28.738 -0.087 0.000 0.901 124 Q HN 0.284 nan 8.270 nan 0.000 0.422 125 L N 0.477 121.675 121.223 -0.041 0.000 2.127 125 L HA -0.214 4.126 4.340 -0.001 0.000 0.211 125 L C 2.666 179.536 176.870 -0.000 0.000 1.089 125 L CA 1.756 56.589 54.840 -0.011 0.000 0.757 125 L CB -0.636 41.437 42.059 0.025 0.000 0.899 125 L HN 0.485 nan 8.230 nan 0.000 0.434 126 T N -4.006 110.544 114.554 -0.006 0.000 2.821 126 T HA -0.151 4.198 4.350 -0.001 0.000 0.267 126 T C 1.932 176.629 174.700 -0.006 0.000 1.046 126 T CA 1.147 63.245 62.100 -0.003 0.000 1.139 126 T CB -0.547 68.319 68.868 -0.004 0.000 0.871 126 T HN 0.446 nan 8.240 nan 0.000 0.454 127 S N 0.886 116.578 115.700 -0.013 0.000 2.507 127 S HA 0.322 4.792 4.470 -0.001 0.000 0.235 127 S C 2.015 176.608 174.600 -0.012 0.000 0.988 127 S CA 0.534 58.725 58.200 -0.014 0.000 0.944 127 S CB -0.847 62.340 63.200 -0.021 0.000 0.762 127 S HN 1.343 nan 8.310 nan 0.000 0.526 128 G N -0.016 108.778 108.800 -0.010 0.000 2.175 128 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.244 128 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.244 128 G C 0.220 175.112 174.900 -0.013 0.000 0.982 128 G CA -0.262 44.837 45.100 -0.003 0.000 0.641 128 G HN 1.130 nan 8.290 nan 0.000 0.527 129 G N -0.749 108.030 108.800 -0.034 0.000 2.453 129 G HA2 0.911 4.870 3.960 -0.001 0.000 0.323 129 G HA3 0.911 4.870 3.960 -0.001 0.000 0.323 129 G C -0.449 174.386 174.900 -0.110 0.000 1.198 129 G CA 0.035 45.099 45.100 -0.060 0.000 0.959 129 G HN 1.614 nan 8.290 nan 0.000 0.482 130 A N 0.534 123.254 122.820 -0.168 0.000 2.408 130 A HA 0.778 5.098 4.320 -0.001 0.000 0.295 130 A C -0.441 176.949 177.584 -0.323 0.000 1.040 130 A CA -0.548 51.296 52.037 -0.323 0.000 0.707 130 A CB 1.638 20.309 19.000 -0.548 0.000 1.235 130 A HN 0.842 nan 8.150 nan 0.000 0.418 131 S N 1.086 116.599 115.700 -0.312 0.000 2.605 131 S HA 0.530 5.000 4.470 -0.001 0.000 0.308 131 S C -0.429 174.016 174.600 -0.260 0.000 1.113 131 S CA -0.516 57.526 58.200 -0.264 0.000 1.049 131 S CB 1.475 64.569 63.200 -0.176 0.000 1.001 131 S HN 0.681 nan 8.310 nan 0.000 0.480 132 V N 3.707 123.453 119.914 -0.281 0.000 2.432 132 V HA 0.437 4.557 4.120 -0.001 0.000 0.275 132 V C -0.054 176.049 176.094 0.016 0.000 1.043 132 V CA -0.587 61.651 62.300 -0.103 0.000 0.925 132 V CB 1.198 32.993 31.823 -0.047 0.000 0.985 132 V HN 0.659 nan 8.190 nan 0.000 0.466 133 V N 3.889 123.884 119.914 0.136 0.000 2.513 133 V HA 0.428 4.548 4.120 -0.001 0.000 0.299 133 V C -0.163 175.993 176.094 0.103 0.000 1.035 133 V CA -0.418 61.915 62.300 0.055 0.000 0.889 133 V CB 1.798 33.492 31.823 -0.214 0.000 0.988 133 V HN 0.989 nan 8.190 nan 0.000 0.440 134 c N 5.422 124.050 118.600 0.046 0.000 2.369 134 c HA 0.707 5.277 4.570 -0.001 0.000 0.322 134 c C -0.635 173.383 174.090 -0.119 0.000 1.258 134 c CA -0.719 55.563 56.329 -0.078 0.000 1.487 134 c CB 0.547 42.940 42.510 -0.196 0.000 2.165 134 c HN 0.690 nan 8.230 nan 0.000 0.483 135 F N 4.824 124.858 119.950 0.140 0.000 2.420 135 F HA 0.665 5.191 4.527 -0.001 0.000 0.342 135 F C -0.061 175.763 175.800 0.041 0.000 1.113 135 F CA -0.989 57.076 58.000 0.109 0.000 1.059 135 F CB 1.066 40.174 39.000 0.181 0.000 1.128 135 F HN 0.192 nan 8.300 nan 0.000 0.475 136 L N 4.168 125.538 121.223 0.245 0.000 2.353 136 L HA 0.395 4.734 4.340 -0.001 0.000 0.270 136 L C -0.779 176.303 176.870 0.354 0.000 1.003 136 L CA -0.281 54.644 54.840 0.141 0.000 0.862 136 L CB 0.990 42.992 42.059 -0.095 0.000 1.221 136 L HN 0.516 nan 8.230 nan 0.000 0.430 137 N N 2.381 121.260 118.700 0.299 0.000 2.321 137 N HA 0.500 5.239 4.740 -0.001 0.000 0.299 137 N C -0.791 174.880 175.510 0.269 0.000 1.048 137 N CA -1.006 52.197 53.050 0.255 0.000 0.836 137 N CB 1.026 39.584 38.487 0.118 0.000 1.269 137 N HN 0.492 nan 8.380 nan 0.000 0.486 138 N N 0.502 119.274 118.700 0.121 0.000 2.699 138 N HA -0.185 4.555 4.740 -0.001 0.000 0.257 138 N C -1.674 173.925 175.510 0.148 0.000 1.077 138 N CA 0.559 53.635 53.050 0.044 0.000 0.702 138 N CB -1.323 37.191 38.487 0.046 0.000 0.886 138 N HN 0.440 nan 8.380 nan 0.000 0.549 139 F N -1.946 118.063 119.950 0.097 0.000 2.593 139 F HA 0.830 5.356 4.527 -0.001 0.000 0.320 139 F C -0.510 175.490 175.800 0.333 0.000 1.060 139 F CA -1.395 56.653 58.000 0.080 0.000 0.940 139 F CB 1.383 40.239 39.000 -0.240 0.000 1.268 139 F HN 0.014 nan 8.300 nan 0.000 0.475 140 Y N 2.484 123.031 120.300 0.411 0.000 2.504 140 Y HA 0.590 5.140 4.550 -0.001 0.000 0.344 140 Y C -2.813 173.383 175.900 0.494 0.000 1.023 140 Y CA -2.179 56.171 58.100 0.416 0.000 1.020 140 Y CB 2.849 41.454 38.460 0.242 0.000 1.282 140 Y HN 0.503 nan 8.280 nan 0.000 0.454 141 P HA 0.225 nan 4.420 nan 0.000 0.317 141 P C -0.771 176.485 177.300 -0.073 0.000 1.307 141 P CA -0.241 62.392 63.100 -0.779 0.000 0.749 141 P CB 1.138 32.379 31.700 -0.764 0.000 1.377 142 K N -1.505 118.689 120.400 -0.344 0.000 2.418 142 K HA 0.096 4.416 4.320 -0.001 0.000 0.195 142 K C 0.067 176.707 176.600 0.066 0.000 1.035 142 K CA 0.584 56.646 56.287 -0.375 0.000 1.003 142 K CB -0.522 31.249 32.500 -1.215 0.000 0.793 142 K HN 0.189 nan 8.250 nan 0.000 0.494 143 D N 1.801 122.209 120.400 0.012 0.000 2.382 143 D HA 0.136 4.776 4.640 -0.001 0.000 0.259 143 D C -0.427 175.976 176.300 0.170 0.000 1.224 143 D CA 0.532 54.564 54.000 0.054 0.000 0.894 143 D CB 0.889 41.665 40.800 -0.041 0.000 1.127 143 D HN 0.221 nan 8.370 nan 0.000 0.487 144 I N 2.054 122.741 120.570 0.195 0.000 2.841 144 I HA 0.210 4.380 4.170 -0.001 0.000 0.298 144 I C -1.505 174.672 176.117 0.100 0.000 1.304 144 I CA -0.697 60.678 61.300 0.124 0.000 1.019 144 I CB 2.453 40.395 38.000 -0.097 0.000 1.282 144 I HN 0.095 nan 8.210 nan 0.000 0.432 145 N N 4.383 123.096 118.700 0.022 0.000 2.258 145 N HA 0.557 5.297 4.740 -0.001 0.000 0.299 145 N C -1.866 173.612 175.510 -0.053 0.000 1.047 145 N CA -0.265 52.797 53.050 0.020 0.000 0.814 145 N CB 2.965 41.464 38.487 0.021 0.000 1.413 145 N HN 0.346 nan 8.380 nan 0.000 0.478 146 V N 2.662 122.543 119.914 -0.056 0.000 2.487 146 V HA 0.485 4.605 4.120 -0.001 0.000 0.298 146 V C -0.812 175.211 176.094 -0.119 0.000 1.028 146 V CA -0.627 61.581 62.300 -0.154 0.000 0.860 146 V CB 1.420 33.114 31.823 -0.216 0.000 0.991 146 V HN 0.586 nan 8.190 nan 0.000 0.427 147 K N 6.015 126.309 120.400 -0.176 0.000 2.413 147 K HA 0.450 4.769 4.320 -0.001 0.000 0.257 147 K C -1.579 174.927 176.600 -0.157 0.000 0.946 147 K CA -0.601 55.636 56.287 -0.084 0.000 0.823 147 K CB 1.193 33.663 32.500 -0.049 0.000 1.109 147 K HN 0.703 nan 8.250 nan 0.000 0.427 148 W N 3.567 124.855 121.300 -0.020 0.000 2.365 148 W HA 0.354 5.014 4.660 -0.000 0.000 0.316 148 W C -0.046 176.450 176.519 -0.039 0.000 1.164 148 W CA -0.420 56.913 57.345 -0.020 0.000 1.204 148 W CB 1.118 30.579 29.460 0.002 0.000 1.213 148 W HN 0.229 nan 8.180 nan 0.000 0.539 149 K N 4.022 124.530 120.400 0.180 0.000 2.471 149 K HA 0.492 4.812 4.320 -0.001 0.000 0.252 149 K C -1.092 175.494 176.600 -0.024 0.000 0.938 149 K CA -0.810 55.502 56.287 0.043 0.000 0.796 149 K CB 1.889 34.375 32.500 -0.023 0.000 1.161 149 K HN 0.344 nan 8.250 nan 0.000 0.425 150 I N 3.034 123.522 120.570 -0.137 0.000 2.330 150 I HA 0.121 4.290 4.170 -0.001 0.000 0.289 150 I C -0.482 175.403 176.117 -0.386 0.000 1.001 150 I CA -0.450 60.624 61.300 -0.378 0.000 1.193 150 I CB 1.227 38.917 38.000 -0.517 0.000 1.345 150 I HN 0.628 nan 8.210 nan 0.000 0.461 151 D N 5.731 125.917 120.400 -0.356 0.000 2.689 151 D HA -0.193 4.446 4.640 -0.001 0.000 0.237 151 D C 1.144 177.344 176.300 -0.166 0.000 1.148 151 D CA 1.625 55.481 54.000 -0.241 0.000 0.656 151 D CB -0.901 39.756 40.800 -0.239 0.000 1.050 151 D HN 1.134 nan 8.370 nan 0.000 0.426 152 G N -1.579 107.138 108.800 -0.139 0.000 2.284 152 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.247 152 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.247 152 G C 0.549 175.398 174.900 -0.085 0.000 1.012 152 G CA 0.495 45.538 45.100 -0.095 0.000 0.618 152 G HN 0.603 nan 8.290 nan 0.000 0.521 153 S N 0.855 116.490 115.700 -0.108 0.000 2.562 153 S HA 0.500 4.970 4.470 -0.001 0.000 0.275 153 S C 0.225 174.791 174.600 -0.057 0.000 1.281 153 S CA -0.380 57.769 58.200 -0.085 0.000 1.045 153 S CB 1.893 65.028 63.200 -0.107 0.000 0.962 153 S HN 0.513 nan 8.310 nan 0.000 0.503 154 E N 0.877 121.062 120.200 -0.026 0.000 2.390 154 E HA 0.265 4.615 4.350 -0.001 0.000 0.261 154 E C -0.252 176.359 176.600 0.018 0.000 1.076 154 E CA -0.299 56.107 56.400 0.010 0.000 0.905 154 E CB 0.506 30.216 29.700 0.016 0.000 0.984 154 E HN 0.265 nan 8.360 nan 0.000 0.427 155 R N 1.800 122.338 120.500 0.063 0.000 2.533 155 R HA 0.154 4.493 4.340 -0.001 0.000 0.288 155 R C -0.424 175.922 176.300 0.077 0.000 1.039 155 R CA -0.153 55.979 56.100 0.054 0.000 0.909 155 R CB 1.100 31.428 30.300 0.047 0.000 1.195 155 R HN 0.601 nan 8.270 nan 0.000 0.438 156 Q N 1.479 121.307 119.800 0.047 0.000 2.322 156 Q HA 0.279 4.619 4.340 -0.001 0.000 0.250 156 Q C -0.436 175.585 176.000 0.036 0.000 0.853 156 Q CA 0.098 55.934 55.803 0.055 0.000 0.951 156 Q CB 0.970 29.736 28.738 0.047 0.000 1.114 156 Q HN 0.539 nan 8.270 nan 0.000 0.523 157 N N -0.838 117.870 118.700 0.013 0.000 2.417 157 N HA 0.412 5.152 4.740 -0.001 0.000 0.300 157 N C 0.221 175.711 175.510 -0.034 0.000 1.102 157 N CA 0.511 53.561 53.050 -0.000 0.000 0.886 157 N CB 1.743 40.234 38.487 0.006 0.000 1.203 157 N HN 0.166 nan 8.380 nan 0.000 0.496 158 G N -0.360 108.415 108.800 -0.041 0.000 2.194 158 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.236 158 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.236 158 G C -0.241 174.586 174.900 -0.122 0.000 0.987 158 G CA -0.154 44.897 45.100 -0.081 0.000 0.635 158 G HN 0.437 nan 8.290 nan 0.000 0.520 159 V N 1.833 121.693 119.914 -0.090 0.000 2.465 159 V HA 0.726 4.846 4.120 -0.001 0.000 0.279 159 V C 0.505 176.610 176.094 0.018 0.000 1.045 159 V CA -0.294 61.962 62.300 -0.074 0.000 0.938 159 V CB 1.601 33.434 31.823 0.018 0.000 0.986 159 V HN 0.318 nan 8.190 nan 0.000 0.467 160 L N 4.942 126.185 121.223 0.032 0.000 2.476 160 L HA 0.529 4.868 4.340 -0.001 0.000 0.269 160 L C -0.815 176.094 176.870 0.066 0.000 0.965 160 L CA -0.480 54.397 54.840 0.063 0.000 0.845 160 L CB 2.150 44.233 42.059 0.039 0.000 1.259 160 L HN 0.675 nan 8.230 nan 0.000 0.403 161 N N 1.188 119.926 118.700 0.064 0.000 2.370 161 N HA 0.646 5.386 4.740 -0.001 0.000 0.303 161 N C -0.982 174.497 175.510 -0.052 0.000 1.103 161 N CA -0.643 52.340 53.050 -0.112 0.000 0.848 161 N CB 2.208 40.483 38.487 -0.353 0.000 1.235 161 N HN 0.406 nan 8.380 nan 0.000 0.496 162 S N 0.921 116.516 115.700 -0.174 0.000 2.677 162 S HA 0.377 4.846 4.470 -0.001 0.000 0.283 162 S C -1.574 173.041 174.600 0.025 0.000 1.159 162 S CA -0.762 57.492 58.200 0.091 0.000 1.001 162 S CB 0.501 63.772 63.200 0.119 0.000 1.032 162 S HN 0.507 nan 8.310 nan 0.000 0.487 163 W N 3.295 124.680 121.300 0.143 0.000 2.375 163 W HA 0.353 5.013 4.660 -0.001 0.000 0.336 163 W C 0.966 177.573 176.519 0.146 0.000 1.160 163 W CA -0.692 56.753 57.345 0.167 0.000 1.266 163 W CB 1.732 31.284 29.460 0.153 0.000 1.195 163 W HN 0.779 nan 8.180 nan 0.000 0.599 164 T N -1.265 113.496 114.554 0.346 0.000 2.847 164 T HA 0.159 4.509 4.350 -0.001 0.000 0.279 164 T C 0.165 175.031 174.700 0.277 0.000 0.984 164 T CA -0.723 61.517 62.100 0.233 0.000 0.988 164 T CB 1.410 70.348 68.868 0.117 0.000 1.040 164 T HN 0.244 nan 8.240 nan 0.000 0.528 165 D N 0.543 121.045 120.400 0.169 0.000 2.371 165 D HA 0.063 4.703 4.640 -0.001 0.000 0.242 165 D C 0.326 176.626 176.300 -0.001 0.000 1.218 165 D CA -0.157 53.928 54.000 0.141 0.000 0.945 165 D CB 0.566 41.413 40.800 0.079 0.000 1.137 165 D HN 0.598 nan 8.370 nan 0.000 0.464 166 Q N 0.874 120.593 119.800 -0.134 0.000 2.337 166 Q HA -0.030 4.310 4.340 -0.001 0.000 0.270 166 Q C -0.341 175.504 176.000 -0.258 0.000 1.002 166 Q CA 0.051 55.556 55.803 -0.498 0.000 0.888 166 Q CB 0.756 29.208 28.738 -0.477 0.000 1.222 166 Q HN 0.346 nan 8.270 nan 0.000 0.400 167 D N 1.614 121.851 120.400 -0.271 0.000 2.350 167 D HA 0.022 4.661 4.640 -0.001 0.000 0.249 167 D C -0.127 176.099 176.300 -0.123 0.000 1.119 167 D CA 0.062 53.969 54.000 -0.155 0.000 0.886 167 D CB 1.254 41.969 40.800 -0.141 0.000 1.195 167 D HN 0.511 nan 8.370 nan 0.000 0.437 168 S N 2.753 118.405 115.700 -0.079 0.000 2.603 168 S HA -0.047 4.423 4.470 -0.001 0.000 0.229 168 S C 1.302 175.870 174.600 -0.053 0.000 0.972 168 S CA 0.362 58.529 58.200 -0.056 0.000 0.935 168 S CB 0.229 63.409 63.200 -0.034 0.000 0.769 168 S HN 0.470 nan 8.310 nan 0.000 0.536 169 K N 0.590 120.951 120.400 -0.064 0.000 2.544 169 K HA 0.038 4.358 4.320 -0.001 0.000 0.213 169 K C -0.099 176.464 176.600 -0.062 0.000 1.392 169 K CA 0.813 57.068 56.287 -0.053 0.000 0.980 169 K CB 0.559 33.035 32.500 -0.040 0.000 1.177 169 K HN 0.339 nan 8.250 nan 0.000 0.570 170 D N -0.978 119.374 120.400 -0.080 0.000 2.500 170 D HA 0.074 4.714 4.640 -0.001 0.000 0.217 170 D C -0.213 176.010 176.300 -0.130 0.000 1.159 170 D CA 0.046 53.994 54.000 -0.087 0.000 0.828 170 D CB 0.424 41.185 40.800 -0.066 0.000 1.039 170 D HN -0.066 nan 8.370 nan 0.000 0.512 171 S N -0.113 115.492 115.700 -0.159 0.000 3.549 171 S HA -0.164 4.306 4.470 -0.001 0.000 0.366 171 S C 0.455 174.899 174.600 -0.259 0.000 1.012 171 S CA 1.087 59.153 58.200 -0.222 0.000 1.141 171 S CB -2.579 60.487 63.200 -0.224 0.000 0.910 171 S HN 0.799 nan 8.310 nan 0.000 0.471 172 T N -1.735 112.666 114.554 -0.254 0.000 2.938 172 T HA 0.785 5.135 4.350 -0.001 0.000 0.285 172 T C -0.334 174.067 174.700 -0.499 0.000 1.028 172 T CA -0.806 61.155 62.100 -0.232 0.000 1.005 172 T CB 1.054 69.850 68.868 -0.121 0.000 1.157 172 T HN 0.160 nan 8.240 nan 0.000 0.550 173 Y N -0.541 119.524 120.300 -0.392 0.000 2.567 173 Y HA 0.699 5.249 4.550 -0.001 0.000 0.333 173 Y C 0.602 176.108 175.900 -0.657 0.000 1.106 173 Y CA -0.754 57.041 58.100 -0.509 0.000 1.157 173 Y CB 2.381 40.493 38.460 -0.581 0.000 1.277 173 Y HN 0.791 nan 8.280 nan 0.000 0.490 174 S N 1.724 117.377 115.700 -0.078 0.000 2.627 174 S HA 0.710 5.180 4.470 -0.001 0.000 0.283 174 S C -1.421 173.334 174.600 0.257 0.000 1.127 174 S CA -0.954 57.323 58.200 0.129 0.000 0.863 174 S CB 2.212 65.454 63.200 0.070 0.000 1.121 174 S HN 0.618 nan 8.310 nan 0.000 0.479 175 M N 2.476 122.236 119.600 0.267 0.000 2.365 175 M HA 0.413 4.893 4.480 -0.001 0.000 0.287 175 M C -1.463 174.891 176.300 0.090 0.000 1.154 175 M CA -0.374 54.950 55.300 0.041 0.000 0.941 175 M CB 2.049 34.573 32.600 -0.126 0.000 1.704 175 M HN 0.801 nan 8.290 nan 0.000 0.479 176 S N 2.450 118.179 115.700 0.048 0.000 2.475 176 S HA 0.685 5.155 4.470 -0.001 0.000 0.298 176 S C -0.864 173.734 174.600 -0.003 0.000 1.119 176 S CA -0.490 57.796 58.200 0.143 0.000 1.085 176 S CB 1.837 65.187 63.200 0.250 0.000 1.028 176 S HN 0.642 nan 8.310 nan 0.000 0.489 177 S N 2.332 118.065 115.700 0.055 0.000 2.552 177 S HA 0.677 5.147 4.470 -0.001 0.000 0.314 177 S C -1.025 173.782 174.600 0.345 0.000 1.099 177 S CA -0.487 57.811 58.200 0.164 0.000 1.070 177 S CB 0.910 64.200 63.200 0.150 0.000 0.998 177 S HN 0.857 nan 8.310 nan 0.000 0.474 178 T N 4.994 119.664 114.554 0.194 0.000 2.840 178 T HA 0.455 4.804 4.350 -0.001 0.000 0.287 178 T C -1.124 173.440 174.700 -0.226 0.000 0.991 178 T CA -0.486 61.619 62.100 0.009 0.000 0.964 178 T CB 1.211 70.066 68.868 -0.021 0.000 0.954 178 T HN 0.462 nan 8.240 nan 0.000 0.438 179 L N 3.714 124.612 121.223 -0.541 0.000 2.277 179 L HA 0.550 4.890 4.340 -0.001 0.000 0.284 179 L C -0.323 176.298 176.870 -0.414 0.000 1.028 179 L CA 0.040 54.448 54.840 -0.720 0.000 0.835 179 L CB 0.859 42.071 42.059 -1.412 0.000 1.215 179 L HN 0.596 nan 8.230 nan 0.000 0.425 180 T N 6.820 121.216 114.554 -0.264 0.000 2.743 180 T HA 0.674 5.023 4.350 -0.001 0.000 0.292 180 T C -0.390 174.230 174.700 -0.133 0.000 0.972 180 T CA -0.133 61.857 62.100 -0.183 0.000 0.967 180 T CB 0.355 69.150 68.868 -0.122 0.000 0.926 180 T HN 0.439 nan 8.240 nan 0.000 0.459 181 L N 2.498 123.649 121.223 -0.120 0.000 2.370 181 L HA 0.591 4.930 4.340 -0.001 0.000 0.266 181 L C 0.983 177.834 176.870 -0.031 0.000 1.002 181 L CA -1.364 53.453 54.840 -0.039 0.000 0.818 181 L CB 1.575 43.658 42.059 0.040 0.000 1.325 181 L HN 0.588 nan 8.230 nan 0.000 0.418 182 T N -2.566 111.990 114.554 0.003 0.000 2.856 182 T HA -0.011 4.338 4.350 -0.001 0.000 0.329 182 T C 1.006 175.733 174.700 0.045 0.000 1.094 182 T CA 0.003 62.110 62.100 0.011 0.000 1.112 182 T CB 0.797 69.677 68.868 0.019 0.000 1.009 182 T HN 0.817 nan 8.240 nan 0.000 0.550 183 K N 0.891 121.318 120.400 0.043 0.000 2.032 183 K HA -0.209 4.111 4.320 -0.001 0.000 0.209 183 K C 1.563 178.236 176.600 0.121 0.000 1.048 183 K CA 2.322 58.666 56.287 0.095 0.000 0.927 183 K CB -0.456 32.081 32.500 0.061 0.000 0.712 183 K HN 0.779 nan 8.250 nan 0.000 0.441 184 D N 0.459 120.898 120.400 0.065 0.000 2.144 184 D HA -0.139 4.500 4.640 -0.001 0.000 0.200 184 D C 1.829 178.146 176.300 0.027 0.000 0.978 184 D CA 0.781 54.803 54.000 0.037 0.000 0.833 184 D CB -0.057 40.753 40.800 0.016 0.000 0.961 184 D HN 0.203 nan 8.370 nan 0.000 0.470 185 E N -0.009 120.225 120.200 0.056 0.000 2.031 185 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 185 E C 1.928 178.608 176.600 0.134 0.000 0.994 185 E CA 0.719 57.159 56.400 0.066 0.000 0.800 185 E CB -0.511 29.254 29.700 0.109 0.000 0.752 185 E HN 0.368 nan 8.360 nan 0.000 0.447 186 Y N 1.956 122.296 120.300 0.068 0.000 2.040 186 Y HA -0.228 4.322 4.550 -0.000 0.000 0.275 186 Y C 1.713 177.684 175.900 0.119 0.000 1.171 186 Y CA 1.992 60.173 58.100 0.137 0.000 1.123 186 Y CB -0.476 38.003 38.460 0.032 0.000 0.963 186 Y HN 0.054 nan 8.280 nan 0.000 0.493 187 E N -0.054 120.158 120.200 0.019 0.000 2.495 187 E HA -0.130 4.220 4.350 -0.001 0.000 0.204 187 E C 1.476 177.995 176.600 -0.135 0.000 1.163 187 E CA 0.156 56.499 56.400 -0.095 0.000 0.922 187 E CB -0.111 29.575 29.700 -0.024 0.000 0.918 187 E HN 0.380 nan 8.360 nan 0.000 0.537 188 R N -1.090 119.271 120.500 -0.233 0.000 2.476 188 R HA 0.173 4.513 4.340 -0.001 0.000 0.276 188 R C -0.227 175.757 176.300 -0.527 0.000 0.941 188 R CA 0.123 55.975 56.100 -0.412 0.000 1.088 188 R CB 0.589 30.553 30.300 -0.560 0.000 1.216 188 R HN 0.225 nan 8.270 nan 0.000 0.533 189 H N -2.128 116.928 119.070 -0.024 0.000 2.949 189 H HA 0.220 4.776 4.556 -0.001 0.000 0.356 189 H C 0.093 175.370 175.328 -0.086 0.000 1.212 189 H CA -0.869 55.117 56.048 -0.104 0.000 1.136 189 H CB 1.864 31.478 29.762 -0.247 0.000 1.869 189 H HN -0.218 nan 8.280 nan 0.000 0.556 190 N N -0.380 118.316 118.700 -0.005 0.000 2.638 190 N HA 0.019 4.759 4.740 -0.001 0.000 0.220 190 N C 0.074 175.586 175.510 0.003 0.000 1.031 190 N CA 0.379 53.441 53.050 0.019 0.000 1.062 190 N CB 0.485 38.971 38.487 -0.001 0.000 1.406 190 N HN 0.341 nan 8.380 nan 0.000 0.495 191 S N -0.700 114.889 115.700 -0.184 0.000 2.554 191 S HA 0.434 4.904 4.470 -0.001 0.000 0.278 191 S C -1.566 172.733 174.600 -0.501 0.000 1.242 191 S CA -0.397 57.671 58.200 -0.219 0.000 1.051 191 S CB -0.011 63.088 63.200 -0.168 0.000 0.986 191 S HN 0.239 nan 8.310 nan 0.000 0.502 192 Y N 1.734 121.769 120.300 -0.441 0.000 2.354 192 Y HA 0.408 4.958 4.550 -0.001 0.000 0.330 192 Y C 0.249 175.943 175.900 -0.344 0.000 1.011 192 Y CA -0.719 57.152 58.100 -0.383 0.000 1.099 192 Y CB 2.265 40.428 38.460 -0.496 0.000 1.179 192 Y HN 0.510 nan 8.280 nan 0.000 0.442 193 T N 2.562 117.131 114.554 0.026 0.000 2.861 193 T HA 0.504 4.854 4.350 -0.001 0.000 0.287 193 T C -0.999 173.651 174.700 -0.083 0.000 1.003 193 T CA -0.666 61.406 62.100 -0.048 0.000 0.977 193 T CB 1.053 69.871 68.868 -0.083 0.000 0.996 193 T HN 0.792 nan 8.240 nan 0.000 0.448 194 c N 2.680 121.073 118.600 -0.346 0.000 2.507 194 c HA 0.803 5.373 4.570 -0.001 0.000 0.319 194 c C -0.663 173.155 174.090 -0.453 0.000 1.208 194 c CA -0.490 55.373 56.329 -0.777 0.000 1.619 194 c CB 0.589 42.231 42.510 -1.446 0.000 2.230 194 c HN 0.969 nan 8.230 nan 0.000 0.492 195 E N 2.390 122.344 120.200 -0.411 0.000 2.241 195 E HA 0.577 4.927 4.350 -0.001 0.000 0.263 195 E C -0.817 175.650 176.600 -0.222 0.000 0.882 195 E CA -0.309 55.944 56.400 -0.246 0.000 0.769 195 E CB 2.004 31.602 29.700 -0.169 0.000 1.185 195 E HN 0.952 nan 8.360 nan 0.000 0.415 196 A N 3.108 125.817 122.820 -0.185 0.000 2.341 196 A HA 0.330 4.650 4.320 -0.001 0.000 0.326 196 A C -0.126 177.399 177.584 -0.100 0.000 1.402 196 A CA -0.475 51.462 52.037 -0.168 0.000 0.957 196 A CB 0.319 19.199 19.000 -0.200 0.000 1.151 196 A HN 0.450 nan 8.150 nan 0.000 0.533 197 T N 3.787 118.295 114.554 -0.076 0.000 2.723 197 T HA 0.295 4.645 4.350 -0.001 0.000 0.297 197 T C -0.245 174.463 174.700 0.014 0.000 0.925 197 T CA 0.342 62.423 62.100 -0.032 0.000 1.030 197 T CB -0.301 68.547 68.868 -0.033 0.000 0.905 197 T HN 0.693 nan 8.240 nan 0.000 0.502 198 H N 2.427 121.442 119.070 -0.092 0.000 2.690 198 H HA 0.250 4.806 4.556 -0.001 0.000 0.368 198 H C 1.004 176.309 175.328 -0.038 0.000 1.150 198 H CA -0.877 55.121 56.048 -0.083 0.000 1.174 198 H CB 1.628 31.322 29.762 -0.114 0.000 1.684 198 H HN 0.612 nan 8.280 nan 0.000 0.538 199 K N 1.018 121.150 120.400 -0.447 0.000 2.360 199 K HA -0.126 4.193 4.320 -0.001 0.000 0.201 199 K C 1.208 177.715 176.600 -0.154 0.000 1.046 199 K CA 2.010 58.132 56.287 -0.276 0.000 0.940 199 K CB -0.129 32.200 32.500 -0.285 0.000 0.748 199 K HN 0.535 nan 8.250 nan 0.000 0.465 200 T N -2.187 112.313 114.554 -0.088 0.000 2.881 200 T HA -0.085 4.265 4.350 -0.001 0.000 0.270 200 T C 1.053 175.792 174.700 0.065 0.000 1.068 200 T CA 0.790 62.947 62.100 0.095 0.000 1.131 200 T CB -0.051 68.992 68.868 0.292 0.000 0.871 200 T HN 0.213 nan 8.240 nan 0.000 0.479 201 S N -1.124 114.605 115.700 0.048 0.000 2.542 201 S HA 0.497 4.967 4.470 -0.001 0.000 0.293 201 S C 0.880 175.483 174.600 0.004 0.000 1.089 201 S CA -0.582 57.635 58.200 0.028 0.000 0.961 201 S CB 1.889 65.108 63.200 0.032 0.000 1.062 201 S HN 0.165 nan 8.310 nan 0.000 0.483 202 T N 2.210 116.764 114.554 -0.000 0.000 2.770 202 T HA 0.056 4.406 4.350 -0.001 0.000 0.258 202 T C 0.912 175.605 174.700 -0.012 0.000 1.039 202 T CA 1.341 63.436 62.100 -0.008 0.000 1.143 202 T CB -0.373 68.491 68.868 -0.007 0.000 0.866 202 T HN 0.839 nan 8.240 nan 0.000 0.428 203 S N 2.388 118.081 115.700 -0.011 0.000 2.580 203 S HA 0.390 4.860 4.470 -0.001 0.000 0.274 203 S C -2.861 171.726 174.600 -0.022 0.000 1.329 203 S CA -1.479 56.711 58.200 -0.017 0.000 1.036 203 S CB 0.841 64.031 63.200 -0.017 0.000 0.919 203 S HN 0.015 nan 8.310 nan 0.000 0.515 204 P HA 0.272 nan 4.420 nan 0.000 0.272 204 P C -0.632 176.636 177.300 -0.053 0.000 1.223 204 P CA -0.427 62.645 63.100 -0.047 0.000 0.784 204 P CB 0.245 31.910 31.700 -0.059 0.000 0.923 205 I N 1.876 122.405 120.570 -0.067 0.000 2.363 205 I HA 0.078 4.248 4.170 -0.001 0.000 0.292 205 I C 0.052 176.115 176.117 -0.090 0.000 1.075 205 I CA -0.574 60.684 61.300 -0.070 0.000 1.333 205 I CB 0.435 38.391 38.000 -0.073 0.000 1.415 205 I HN -0.017 nan 8.210 nan 0.000 0.502 206 V N 8.086 127.956 119.914 -0.073 0.000 2.427 206 V HA 0.169 4.289 4.120 -0.001 0.000 0.268 206 V C 0.350 176.396 176.094 -0.080 0.000 1.046 206 V CA -0.231 62.021 62.300 -0.080 0.000 0.970 206 V CB 0.512 32.299 31.823 -0.059 0.000 1.001 206 V HN 0.544 nan 8.190 nan 0.000 0.476 207 K N 3.847 124.184 120.400 -0.105 0.000 2.502 207 K HA 0.638 4.958 4.320 -0.001 0.000 0.254 207 K C -0.844 175.718 176.600 -0.063 0.000 0.947 207 K CA -0.232 56.004 56.287 -0.084 0.000 0.834 207 K CB 2.106 34.538 32.500 -0.112 0.000 1.112 207 K HN 0.685 nan 8.250 nan 0.000 0.427 208 S N 2.167 117.858 115.700 -0.013 0.000 2.595 208 S HA 0.794 5.264 4.470 -0.001 0.000 0.281 208 S C -0.916 173.750 174.600 0.109 0.000 1.117 208 S CA -0.940 57.246 58.200 -0.024 0.000 0.873 208 S CB 1.226 64.396 63.200 -0.050 0.000 1.108 208 S HN 0.493 nan 8.310 nan 0.000 0.477 209 F N -0.982 119.030 119.950 0.104 0.000 2.641 209 F HA 0.647 5.174 4.527 -0.001 0.000 0.308 209 F C -1.363 174.532 175.800 0.158 0.000 1.105 209 F CA -1.009 57.054 58.000 0.105 0.000 0.964 209 F CB 1.096 40.154 39.000 0.096 0.000 1.294 209 F HN 0.378 nan 8.300 nan 0.000 0.442 210 N N 3.180 122.059 118.700 0.299 0.000 2.408 210 N HA 0.362 5.101 4.740 -0.001 0.000 0.280 210 N C -0.139 175.571 175.510 0.333 0.000 1.002 210 N CA -0.770 52.428 53.050 0.248 0.000 0.907 210 N CB 2.106 40.662 38.487 0.116 0.000 1.161 210 N HN 0.639 nan 8.380 nan 0.000 0.488 211 R N 0.000 120.711 120.500 0.352 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 211 R CA 0.000 56.239 56.100 0.231 0.000 0.921 211 R CB 0.000 30.356 30.300 0.093 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535