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 2h2s_1_D DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAI MSAAPGDKVT MTcSASSSVS YIHWYQQKSG TSPKRWIYDT DATA SEQUENCE SKLTSGVPVR FSGSGSGTSY SLTINTMEAE DAATYYcQQW SSHPQTFGGG DATA SEQUENCE TKLEILRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR A 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 0.000 176.267 176.300 -0.055 0.000 2.045 1 D CA 0.000 53.956 54.000 -0.073 0.000 0.868 1 D CB 0.000 40.728 40.800 -0.119 0.000 0.688 2 I N 0.373 120.919 120.570 -0.040 0.000 3.055 2 I HA 0.067 4.237 4.170 -0.000 0.000 0.308 2 I C 0.564 176.662 176.117 -0.031 0.000 1.224 2 I CA 0.114 61.399 61.300 -0.025 0.000 1.443 2 I CB 0.249 38.240 38.000 -0.015 0.000 1.318 2 I HN 0.345 nan 8.210 nan 0.000 0.577 3 V N 7.197 127.103 119.914 -0.014 0.000 2.326 3 V HA 0.317 4.437 4.120 -0.000 0.000 0.281 3 V C 0.066 176.163 176.094 0.006 0.000 1.015 3 V CA -0.680 61.615 62.300 -0.007 0.000 0.823 3 V CB 0.804 32.625 31.823 -0.002 0.000 1.009 3 V HN 0.422 nan 8.190 nan 0.000 0.436 4 L N 4.684 125.911 121.223 0.006 0.000 2.367 4 L HA 0.429 4.769 4.340 -0.000 0.000 0.275 4 L C 0.356 177.245 176.870 0.031 0.000 1.129 4 L CA 0.274 55.117 54.840 0.006 0.000 0.839 4 L CB 0.926 42.980 42.059 -0.008 0.000 1.133 4 L HN 0.598 nan 8.230 nan 0.000 0.453 5 T N 2.457 117.036 114.554 0.042 0.000 2.912 5 T HA 0.260 4.610 4.350 -0.000 0.000 0.326 5 T C -0.287 174.463 174.700 0.084 0.000 1.080 5 T CA -0.701 61.435 62.100 0.060 0.000 1.000 5 T CB 0.778 69.679 68.868 0.056 0.000 1.008 5 T HN 0.464 nan 8.240 nan 0.000 0.473 6 Q N 1.910 121.768 119.800 0.097 0.000 2.281 6 Q HA 0.206 4.546 4.340 -0.000 0.000 0.267 6 Q C 1.315 177.394 176.000 0.131 0.000 1.053 6 Q CA -0.273 55.615 55.803 0.142 0.000 0.905 6 Q CB 1.051 29.885 28.738 0.161 0.000 1.195 6 Q HN 0.718 nan 8.270 nan 0.000 0.398 7 S N 4.175 119.962 115.700 0.145 0.000 2.482 7 S HA -0.096 4.374 4.470 -0.000 0.000 0.226 7 S C -1.431 173.223 174.600 0.090 0.000 1.048 7 S CA 0.748 59.014 58.200 0.109 0.000 1.158 7 S CB -0.601 62.665 63.200 0.109 0.000 1.130 7 S HN 0.509 nan 8.310 nan 0.000 0.413 8 P HA 0.349 nan 4.420 nan 0.000 0.276 8 P C -0.201 177.142 177.300 0.072 0.000 1.243 8 P CA 0.199 63.342 63.100 0.071 0.000 0.768 8 P CB 1.095 32.834 31.700 0.065 0.000 0.856 9 A N 4.176 127.029 122.820 0.054 0.000 1.929 9 A HA 0.048 4.368 4.320 -0.000 0.000 0.216 9 A C 0.867 178.470 177.584 0.032 0.000 1.176 9 A CA 1.411 53.474 52.037 0.043 0.000 0.628 9 A CB -0.568 18.450 19.000 0.030 0.000 0.816 9 A HN 0.564 nan 8.150 nan 0.000 0.444 10 I N -3.290 117.301 120.570 0.035 0.000 3.464 10 I HA 0.602 4.772 4.170 -0.000 0.000 0.317 10 I C -0.679 175.467 176.117 0.048 0.000 1.229 10 I CA -1.011 60.309 61.300 0.034 0.000 0.926 10 I CB 1.872 39.882 38.000 0.018 0.000 1.341 10 I HN 0.460 nan 8.210 nan 0.000 0.479 11 M N -0.565 119.069 119.600 0.056 0.000 3.174 11 M HA 0.421 4.901 4.480 -0.000 0.000 0.232 11 M C -2.097 174.252 176.300 0.081 0.000 0.766 11 M CA -0.578 54.759 55.300 0.063 0.000 0.834 11 M CB 1.311 33.945 32.600 0.056 0.000 1.521 11 M HN 0.333 nan 8.290 nan 0.000 0.587 12 S N 0.342 116.092 115.700 0.083 0.000 2.549 12 S HA 1.024 5.494 4.470 -0.000 0.000 0.280 12 S C -1.352 173.285 174.600 0.063 0.000 1.109 12 S CA -0.092 58.168 58.200 0.100 0.000 0.905 12 S CB 2.156 65.452 63.200 0.160 0.000 1.081 12 S HN 1.174 nan 8.310 nan 0.000 0.477 13 A N 1.296 124.146 122.820 0.050 0.000 2.587 13 A HA 0.925 5.245 4.320 -0.000 0.000 0.293 13 A C -1.088 176.496 177.584 0.001 0.000 1.087 13 A CA -0.619 51.427 52.037 0.015 0.000 0.692 13 A CB 1.235 20.237 19.000 0.004 0.000 1.291 13 A HN 1.090 nan 8.150 nan 0.000 0.407 14 A N 1.258 124.066 122.820 -0.021 0.000 2.312 14 A HA 0.813 5.133 4.320 -0.000 0.000 0.326 14 A C -2.730 174.838 177.584 -0.028 0.000 1.172 14 A CA -1.870 50.147 52.037 -0.034 0.000 0.821 14 A CB 0.066 19.036 19.000 -0.050 0.000 1.166 14 A HN 0.495 nan 8.150 nan 0.000 0.493 15 P HA 0.188 nan 4.420 nan 0.000 0.259 15 P C 0.572 177.856 177.300 -0.028 0.000 1.163 15 P CA 2.415 65.504 63.100 -0.018 0.000 0.760 15 P CB 0.276 31.970 31.700 -0.012 0.000 0.762 16 G N 2.032 110.812 108.800 -0.034 0.000 2.738 16 G HA2 0.029 3.988 3.960 -0.000 0.000 0.262 16 G HA3 0.029 3.988 3.960 -0.000 0.000 0.262 16 G C -0.893 173.980 174.900 -0.045 0.000 1.032 16 G CA -0.205 44.871 45.100 -0.040 0.000 1.278 16 G HN 0.751 nan 8.290 nan 0.000 0.537 17 D N 0.346 120.711 120.400 -0.059 0.000 2.602 17 D HA 0.188 4.828 4.640 -0.000 0.000 0.215 17 D C -0.607 175.644 176.300 -0.082 0.000 1.148 17 D CA -0.696 53.269 54.000 -0.059 0.000 0.764 17 D CB 0.977 41.749 40.800 -0.047 0.000 2.364 17 D HN 0.302 nan 8.370 nan 0.000 0.484 18 K N 2.671 123.023 120.400 -0.080 0.000 2.276 18 K HA 0.480 4.799 4.320 -0.000 0.000 0.283 18 K C -1.114 175.430 176.600 -0.094 0.000 1.044 18 K CA -0.291 55.936 56.287 -0.100 0.000 0.944 18 K CB 0.884 33.333 32.500 -0.086 0.000 1.012 18 K HN 0.284 nan 8.250 nan 0.000 0.472 19 V N 2.692 122.531 119.914 -0.124 0.000 2.709 19 V HA 0.376 4.496 4.120 -0.000 0.000 0.308 19 V C -0.285 175.730 176.094 -0.131 0.000 1.062 19 V CA -0.857 61.378 62.300 -0.107 0.000 0.901 19 V CB 1.927 33.691 31.823 -0.099 0.000 1.003 19 V HN 0.886 nan 8.190 nan 0.000 0.425 20 T N 5.811 120.307 114.554 -0.096 0.000 2.886 20 T HA 0.799 5.149 4.350 -0.000 0.000 0.292 20 T C -0.758 173.903 174.700 -0.065 0.000 1.012 20 T CA -0.501 61.536 62.100 -0.104 0.000 0.982 20 T CB 1.157 69.978 68.868 -0.079 0.000 1.018 20 T HN 0.780 nan 8.240 nan 0.000 0.451 21 M N 2.018 121.569 119.600 -0.082 0.000 2.691 21 M HA 0.823 5.303 4.480 -0.000 0.000 0.293 21 M C -0.899 175.437 176.300 0.062 0.000 1.259 21 M CA -0.819 54.483 55.300 0.003 0.000 0.827 21 M CB 2.049 34.663 32.600 0.023 0.000 1.753 21 M HN 0.430 nan 8.290 nan 0.000 0.465 22 T N -0.461 114.205 114.554 0.187 0.000 2.807 22 T HA 0.661 5.011 4.350 -0.000 0.000 0.277 22 T C -1.531 173.444 174.700 0.459 0.000 1.006 22 T CA -0.652 61.625 62.100 0.295 0.000 1.006 22 T CB 1.785 70.764 68.868 0.185 0.000 1.274 22 T HN 0.842 nan 8.240 nan 0.000 0.569 23 c N 3.005 121.840 118.600 0.391 0.000 2.789 23 c HA 0.639 5.209 4.570 -0.000 0.000 0.367 23 c C -0.519 173.688 174.090 0.195 0.000 1.062 23 c CA -0.692 55.780 56.329 0.238 0.000 1.297 23 c CB -0.618 41.955 42.510 0.105 0.000 1.794 23 c HN 0.939 nan 8.230 nan 0.000 0.474 24 S N 4.538 120.316 115.700 0.130 0.000 2.422 24 S HA 0.753 5.223 4.470 -0.000 0.000 0.308 24 S C -0.055 174.591 174.600 0.077 0.000 1.097 24 S CA -0.169 58.099 58.200 0.113 0.000 1.099 24 S CB 1.471 64.725 63.200 0.091 0.000 0.976 24 S HN 1.508 nan 8.310 nan 0.000 0.471 25 A N 3.130 126.001 122.820 0.086 0.000 2.320 25 A HA 0.531 4.851 4.320 -0.000 0.000 0.287 25 A C 1.316 178.927 177.584 0.046 0.000 1.181 25 A CA -0.261 51.808 52.037 0.054 0.000 0.831 25 A CB 0.171 19.209 19.000 0.063 0.000 1.102 25 A HN 1.506 nan 8.150 nan 0.000 0.513 26 S N 1.989 117.706 115.700 0.028 0.000 2.493 26 S HA 0.032 4.502 4.470 -0.000 0.000 0.243 26 S C 0.784 175.400 174.600 0.025 0.000 0.991 26 S CA 1.356 59.570 58.200 0.023 0.000 0.957 26 S CB -0.358 62.848 63.200 0.010 0.000 0.756 26 S HN 0.799 nan 8.310 nan 0.000 0.521 27 S N -0.815 114.904 115.700 0.032 0.000 2.724 27 S HA 0.492 4.961 4.470 -0.000 0.000 0.278 27 S C -0.850 173.781 174.600 0.053 0.000 1.190 27 S CA -0.816 57.406 58.200 0.037 0.000 0.860 27 S CB 1.174 64.391 63.200 0.028 0.000 1.206 27 S HN 0.317 nan 8.310 nan 0.000 0.507 28 S N 0.893 116.627 115.700 0.057 0.000 2.579 28 S HA 0.556 5.026 4.470 -0.000 0.000 0.275 28 S C -0.070 174.578 174.600 0.080 0.000 1.345 28 S CA -0.456 57.790 58.200 0.077 0.000 1.031 28 S CB 0.344 63.586 63.200 0.070 0.000 0.892 28 S HN 0.861 nan 8.310 nan 0.000 0.529 29 V N -1.263 118.717 119.914 0.109 0.000 3.232 29 V HA 0.942 5.062 4.120 -0.000 0.000 0.303 29 V C -0.612 175.556 176.094 0.124 0.000 1.311 29 V CA -0.827 61.515 62.300 0.070 0.000 1.061 29 V CB 1.874 33.673 31.823 -0.040 0.000 1.085 29 V HN 0.745 nan 8.190 nan 0.000 0.447 30 S N -0.025 115.726 115.700 0.085 0.000 2.626 30 S HA 0.671 5.141 4.470 -0.000 0.000 0.275 30 S C -1.179 173.561 174.600 0.234 0.000 1.175 30 S CA -0.260 58.039 58.200 0.164 0.000 0.982 30 S CB 0.477 63.827 63.200 0.250 0.000 1.093 30 S HN 1.580 nan 8.310 nan 0.000 0.472 31 Y N 2.306 122.681 120.300 0.124 0.000 3.661 31 Y HA -0.213 4.337 4.550 -0.000 0.000 0.224 31 Y C 0.668 176.480 175.900 -0.146 0.000 1.342 31 Y CA 0.663 58.822 58.100 0.098 0.000 1.723 31 Y CB -2.337 36.203 38.460 0.133 0.000 1.546 31 Y HN 0.800 nan 8.280 nan 0.000 0.631 32 I N -1.202 119.198 120.570 -0.283 0.000 3.466 32 I HA 0.122 4.292 4.170 -0.000 0.000 0.272 32 I C 0.797 176.722 176.117 -0.321 0.000 1.305 32 I CA 0.172 61.167 61.300 -0.509 0.000 1.307 32 I CB 0.523 38.109 38.000 -0.689 0.000 1.365 32 I HN 0.175 nan 8.210 nan 0.000 0.629 33 H N 0.687 119.689 119.070 -0.114 0.000 2.894 33 H HA 0.512 5.068 4.556 -0.001 0.000 0.368 33 H C -1.746 173.349 175.328 -0.389 0.000 1.181 33 H CA -0.746 55.249 56.048 -0.088 0.000 1.146 33 H CB 1.252 30.943 29.762 -0.119 0.000 1.839 33 H HN 0.692 nan 8.280 nan 0.000 0.557 34 W N 0.728 121.983 121.300 -0.076 0.000 2.883 34 W HA 0.459 5.120 4.660 0.001 0.000 0.335 34 W C -1.221 175.178 176.519 -0.199 0.000 1.083 34 W CA -0.549 56.773 57.345 -0.038 0.000 1.233 34 W CB 1.051 30.575 29.460 0.106 0.000 1.412 34 W HN 0.352 nan 8.180 nan 0.000 0.490 35 Y N 1.188 121.667 120.300 0.298 0.000 2.446 35 Y HA 0.406 4.956 4.550 -0.000 0.000 0.345 35 Y C 0.138 176.028 175.900 -0.018 0.000 0.984 35 Y CA -1.321 56.856 58.100 0.128 0.000 1.058 35 Y CB 1.982 40.461 38.460 0.032 0.000 1.220 35 Y HN 0.298 nan 8.280 nan 0.000 0.455 36 Q N 2.764 122.447 119.800 -0.194 0.000 2.271 36 Q HA 0.290 4.629 4.340 -0.000 0.000 0.258 36 Q C -1.210 174.536 176.000 -0.423 0.000 0.936 36 Q CA -0.746 54.691 55.803 -0.610 0.000 0.909 36 Q CB 1.336 29.327 28.738 -1.245 0.000 1.253 36 Q HN 0.759 nan 8.270 nan 0.000 0.440 37 Q N 3.980 123.528 119.800 -0.420 0.000 2.454 37 Q HA 0.248 4.588 4.340 -0.000 0.000 0.255 37 Q C -1.284 174.575 176.000 -0.235 0.000 1.034 37 Q CA -0.406 55.261 55.803 -0.227 0.000 0.736 37 Q CB 1.005 29.706 28.738 -0.063 0.000 1.210 37 Q HN 0.452 nan 8.270 nan 0.000 0.500 38 K N 1.932 122.219 120.400 -0.189 0.000 2.378 38 K HA 0.094 4.414 4.320 -0.000 0.000 0.288 38 K C -0.082 176.470 176.600 -0.080 0.000 1.057 38 K CA -0.029 56.178 56.287 -0.133 0.000 0.971 38 K CB 0.847 33.290 32.500 -0.094 0.000 0.975 38 K HN 0.518 nan 8.250 nan 0.000 0.475 39 S N 2.559 118.216 115.700 -0.073 0.000 4.004 39 S HA -0.133 4.337 4.470 -0.000 0.000 0.480 39 S C 1.198 175.780 174.600 -0.029 0.000 1.098 39 S CA 1.331 59.503 58.200 -0.046 0.000 1.033 39 S CB -0.669 62.509 63.200 -0.036 0.000 0.714 39 S HN 0.954 nan 8.310 nan 0.000 0.501 40 G N 3.136 111.922 108.800 -0.023 0.000 2.148 40 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.254 40 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.254 40 G C 0.198 175.087 174.900 -0.017 0.000 0.981 40 G CA 0.364 45.455 45.100 -0.015 0.000 0.670 40 G HN 0.993 nan 8.290 nan 0.000 0.528 41 T N -0.272 114.267 114.554 -0.025 0.000 2.893 41 T HA 0.612 4.962 4.350 -0.000 0.000 0.291 41 T C 0.284 174.967 174.700 -0.029 0.000 1.028 41 T CA 0.533 62.618 62.100 -0.025 0.000 0.995 41 T CB 1.592 70.443 68.868 -0.029 0.000 1.051 41 T HN 0.711 nan 8.240 nan 0.000 0.470 42 S N 3.893 119.580 115.700 -0.021 0.000 2.498 42 S HA 0.273 4.742 4.470 -0.000 0.000 0.281 42 S C -2.246 172.337 174.600 -0.028 0.000 1.265 42 S CA -0.967 57.219 58.200 -0.023 0.000 1.071 42 S CB -0.159 63.034 63.200 -0.012 0.000 0.894 42 S HN 0.443 nan 8.310 nan 0.000 0.491 43 P HA -0.015 nan 4.420 nan 0.000 0.259 43 P C -0.696 176.612 177.300 0.013 0.000 1.155 43 P CA 0.528 63.605 63.100 -0.038 0.000 0.759 43 P CB 0.278 31.920 31.700 -0.096 0.000 0.753 44 K N 3.472 123.883 120.400 0.019 0.000 2.206 44 K HA 0.307 4.627 4.320 -0.000 0.000 0.264 44 K C 0.186 176.942 176.600 0.260 0.000 0.967 44 K CA -0.754 55.588 56.287 0.092 0.000 0.844 44 K CB 1.783 34.256 32.500 -0.045 0.000 1.099 44 K HN 0.361 nan 8.250 nan 0.000 0.441 45 R N 2.639 123.381 120.500 0.404 0.000 2.267 45 R HA 0.092 4.432 4.340 -0.000 0.000 0.319 45 R C 0.202 176.811 176.300 0.514 0.000 1.067 45 R CA 0.126 56.473 56.100 0.412 0.000 0.936 45 R CB 0.512 31.005 30.300 0.323 0.000 1.006 45 R HN 0.704 nan 8.270 nan 0.000 0.452 46 W N 3.541 124.855 121.300 0.024 0.000 3.815 46 W HA 0.167 4.827 4.660 -0.001 0.000 0.264 46 W C 0.150 176.703 176.519 0.057 0.000 2.249 46 W CA -0.542 56.799 57.345 -0.006 0.000 1.949 46 W CB 0.108 29.516 29.460 -0.086 0.000 1.666 46 W HN 0.348 nan 8.180 nan 0.000 0.483 47 I N 0.987 121.772 120.570 0.357 0.000 2.720 47 I HA 0.049 4.219 4.170 -0.000 0.000 0.287 47 I C -0.708 175.624 176.117 0.359 0.000 1.090 47 I CA 0.044 61.486 61.300 0.237 0.000 1.384 47 I CB 0.146 38.296 38.000 0.251 0.000 1.420 47 I HN 0.030 nan 8.210 nan 0.000 0.575 48 Y N 1.787 122.221 120.300 0.222 0.000 2.399 48 Y HA 0.534 5.084 4.550 0.000 0.000 0.327 48 Y C -0.962 175.160 175.900 0.371 0.000 1.111 48 Y CA -1.999 56.272 58.100 0.285 0.000 1.047 48 Y CB 1.219 39.673 38.460 -0.010 0.000 1.259 48 Y HN 0.586 nan 8.280 nan 0.000 0.434 49 D N 3.231 124.074 120.400 0.738 0.000 2.798 49 D HA -0.152 4.488 4.640 -0.000 0.000 0.237 49 D C 0.665 177.254 176.300 0.481 0.000 1.092 49 D CA 1.494 55.891 54.000 0.662 0.000 0.727 49 D CB -1.564 39.587 40.800 0.584 0.000 1.087 49 D HN 1.023 nan 8.370 nan 0.000 0.437 50 T N -3.396 111.392 114.554 0.390 0.000 11.175 50 T HA -0.338 4.012 4.350 -0.000 0.000 0.406 50 T C 1.300 176.167 174.700 0.278 0.000 1.540 50 T CA 3.242 65.568 62.100 0.377 0.000 2.506 50 T CB -1.287 67.764 68.868 0.304 0.000 2.817 50 T HN 0.690 nan 8.240 nan 0.000 0.982 51 S N -0.425 115.374 115.700 0.165 0.000 3.448 51 S HA 0.280 4.750 4.470 -0.000 0.000 0.254 51 S C 0.114 174.661 174.600 -0.088 0.000 1.102 51 S CA -0.354 57.873 58.200 0.045 0.000 0.797 51 S CB 0.250 63.463 63.200 0.022 0.000 0.891 51 S HN 0.528 nan 8.310 nan 0.000 0.474 52 K N 2.337 122.605 120.400 -0.221 0.000 2.502 52 K HA -0.020 4.299 4.320 -0.000 0.000 0.268 52 K C -0.612 175.686 176.600 -0.504 0.000 1.025 52 K CA 0.407 56.399 56.287 -0.492 0.000 1.139 52 K CB -0.115 31.772 32.500 -1.020 0.000 0.810 52 K HN 0.395 nan 8.250 nan 0.000 0.483 53 L N 3.328 124.374 121.223 -0.295 0.000 2.331 53 L HA 0.083 4.422 4.340 -0.000 0.000 0.278 53 L C 0.527 177.328 176.870 -0.115 0.000 1.106 53 L CA -0.185 54.530 54.840 -0.209 0.000 0.824 53 L CB 1.177 43.126 42.059 -0.182 0.000 1.142 53 L HN 0.665 nan 8.230 nan 0.000 0.443 54 T N 1.659 116.212 114.554 -0.002 0.000 2.901 54 T HA -0.047 4.302 4.350 -0.000 0.000 0.301 54 T C 0.780 175.491 174.700 0.018 0.000 1.012 54 T CA -0.144 62.066 62.100 0.184 0.000 1.135 54 T CB 0.883 69.895 68.868 0.240 0.000 0.936 54 T HN 0.620 nan 8.240 nan 0.000 0.539 55 S N 2.609 118.348 115.700 0.066 0.000 2.980 55 S HA 0.123 4.593 4.470 -0.000 0.000 0.324 55 S C 1.425 176.012 174.600 -0.021 0.000 0.784 55 S CA 0.797 59.007 58.200 0.016 0.000 2.221 55 S CB -1.343 61.879 63.200 0.037 0.000 1.225 55 S HN 1.117 nan 8.310 nan 0.000 0.692 56 G N 1.960 110.710 108.800 -0.084 0.000 3.033 56 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.208 56 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.208 56 G C -0.046 174.702 174.900 -0.253 0.000 1.006 56 G CA -0.233 44.803 45.100 -0.106 0.000 0.808 56 G HN 0.694 nan 8.290 nan 0.000 0.499 57 V N 4.280 123.922 119.914 -0.453 0.000 2.557 57 V HA 0.281 4.401 4.120 -0.000 0.000 0.301 57 V C -1.089 174.742 176.094 -0.439 0.000 1.026 57 V CA -0.586 61.189 62.300 -0.874 0.000 1.137 57 V CB 0.479 31.661 31.823 -1.069 0.000 0.917 57 V HN 0.361 nan 8.190 nan 0.000 0.484 58 P HA 0.002 nan 4.420 nan 0.000 0.264 58 P C 1.077 178.391 177.300 0.024 0.000 1.183 58 P CA 0.140 63.233 63.100 -0.011 0.000 0.763 58 P CB 0.890 32.699 31.700 0.183 0.000 0.807 59 V N 2.895 122.803 119.914 -0.011 0.000 2.568 59 V HA -0.295 3.825 4.120 -0.000 0.000 0.253 59 V C 2.382 178.465 176.094 -0.019 0.000 1.072 59 V CA 1.997 64.284 62.300 -0.022 0.000 1.084 59 V CB -1.744 30.061 31.823 -0.030 0.000 0.676 59 V HN 0.577 nan 8.190 nan 0.000 0.469 60 R N -0.390 120.092 120.500 -0.029 0.000 2.241 60 R HA 0.015 4.355 4.340 -0.000 0.000 0.224 60 R C 0.681 176.864 176.300 -0.194 0.000 1.101 60 R CA 0.707 56.737 56.100 -0.116 0.000 0.995 60 R CB -0.685 29.521 30.300 -0.157 0.000 0.870 60 R HN 0.482 nan 8.270 nan 0.000 0.463 61 F N 1.420 121.302 119.950 -0.113 0.000 2.384 61 F HA 0.169 4.696 4.527 -0.000 0.000 0.338 61 F C 1.095 176.801 175.800 -0.157 0.000 1.103 61 F CA 0.518 58.434 58.000 -0.141 0.000 1.157 61 F CB 1.590 40.474 39.000 -0.194 0.000 1.167 61 F HN 0.218 nan 8.300 nan 0.000 0.529 62 S N 1.308 117.054 115.700 0.076 0.000 4.436 62 S HA 0.780 5.250 4.470 -0.000 0.000 0.207 62 S C 0.025 174.583 174.600 -0.070 0.000 1.209 62 S CA -0.268 57.922 58.200 -0.016 0.000 1.086 62 S CB 0.240 63.408 63.200 -0.053 0.000 2.036 62 S HN 1.623 nan 8.310 nan 0.000 0.627 63 G N 0.239 108.977 108.800 -0.104 0.000 2.707 63 G HA2 0.424 4.384 3.960 -0.000 0.000 0.686 63 G HA3 0.424 4.384 3.960 -0.000 0.000 0.686 63 G C -0.169 174.696 174.900 -0.058 0.000 1.315 63 G CA 0.182 45.190 45.100 -0.153 0.000 0.832 63 G HN 2.475 nan 8.290 nan 0.000 0.573 64 S N -1.341 114.359 115.700 0.001 0.000 2.711 64 S HA 0.976 5.445 4.470 -0.000 0.000 0.282 64 S C 0.650 175.296 174.600 0.077 0.000 1.196 64 S CA 0.712 58.980 58.200 0.114 0.000 1.192 64 S CB 0.581 63.799 63.200 0.029 0.000 1.254 64 S HN 3.359 nan 8.310 nan 0.000 0.439 65 G N 0.104 108.833 108.800 -0.119 0.000 2.356 65 G HA2 0.600 4.560 3.960 -0.000 0.000 0.266 65 G HA3 0.600 4.560 3.960 -0.000 0.000 0.266 65 G C -0.440 173.909 174.900 -0.920 0.000 1.312 65 G CA 0.795 45.660 45.100 -0.392 0.000 0.922 65 G HN 2.118 nan 8.290 nan 0.000 0.480 66 S N -3.110 111.795 115.700 -1.324 0.000 2.692 66 S HA 0.610 5.079 4.470 -0.000 0.000 0.266 66 S C 0.938 175.260 174.600 -0.464 0.000 1.012 66 S CA 1.298 58.800 58.200 -1.164 0.000 0.903 66 S CB 0.532 63.433 63.200 -0.499 0.000 1.164 66 S HN 2.987 nan 8.310 nan 0.000 0.472 67 G N 1.449 110.174 108.800 -0.125 0.000 3.729 67 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.327 67 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.327 67 G C 0.711 175.696 174.900 0.143 0.000 1.293 67 G CA 1.504 46.613 45.100 0.014 0.000 1.011 67 G HN 1.770 nan 8.290 nan 0.000 0.673 68 T N -0.025 114.599 114.554 0.117 0.000 3.460 68 T HA 0.588 4.937 4.350 -0.000 0.000 0.304 68 T C -0.419 174.405 174.700 0.205 0.000 0.991 68 T CA 1.462 63.671 62.100 0.182 0.000 0.975 68 T CB -0.551 68.378 68.868 0.101 0.000 1.196 68 T HN 1.474 nan 8.240 nan 0.000 0.490 69 S N 0.698 116.534 115.700 0.227 0.000 2.584 69 S HA 0.624 5.094 4.470 -0.000 0.000 0.282 69 S C -1.904 172.799 174.600 0.172 0.000 1.138 69 S CA -0.502 57.839 58.200 0.235 0.000 0.987 69 S CB 0.439 63.698 63.200 0.098 0.000 1.137 69 S HN 0.264 nan 8.310 nan 0.000 0.457 70 Y N 1.554 121.945 120.300 0.153 0.000 2.730 70 Y HA 0.860 5.410 4.550 0.000 0.000 0.325 70 Y C 0.680 176.764 175.900 0.307 0.000 1.132 70 Y CA -0.674 57.563 58.100 0.228 0.000 1.206 70 Y CB 1.655 40.303 38.460 0.314 0.000 1.390 70 Y HN 0.783 nan 8.280 nan 0.000 0.555 71 S N 0.038 115.998 115.700 0.434 0.000 2.567 71 S HA 0.634 5.103 4.470 -0.000 0.000 0.270 71 S C -2.128 172.237 174.600 -0.390 0.000 1.152 71 S CA -0.865 57.392 58.200 0.095 0.000 0.835 71 S CB 1.554 64.765 63.200 0.019 0.000 1.115 71 S HN 0.681 nan 8.310 nan 0.000 0.459 72 L N 1.298 122.060 121.223 -0.769 0.000 2.329 72 L HA 0.882 5.222 4.340 -0.000 0.000 0.279 72 L C -0.878 175.734 176.870 -0.429 0.000 1.014 72 L CA 0.352 54.669 54.840 -0.871 0.000 0.814 72 L CB 2.062 43.396 42.059 -1.207 0.000 1.257 72 L HN 0.979 nan 8.230 nan 0.000 0.424 73 T N 5.925 120.292 114.554 -0.312 0.000 2.916 73 T HA 0.570 4.920 4.350 -0.000 0.000 0.298 73 T C -0.779 173.735 174.700 -0.311 0.000 1.031 73 T CA -0.279 61.670 62.100 -0.251 0.000 0.993 73 T CB 1.302 70.061 68.868 -0.181 0.000 1.045 73 T HN 0.547 nan 8.240 nan 0.000 0.454 74 I N 0.672 121.017 120.570 -0.375 0.000 2.411 74 I HA 0.587 4.757 4.170 -0.000 0.000 0.284 74 I C -0.689 175.239 176.117 -0.315 0.000 1.012 74 I CA -0.968 60.011 61.300 -0.536 0.000 1.119 74 I CB 1.293 38.873 38.000 -0.701 0.000 1.261 74 I HN 0.305 nan 8.210 nan 0.000 0.448 75 N N 4.381 122.928 118.700 -0.255 0.000 2.439 75 N HA 0.272 5.012 4.740 -0.000 0.000 0.243 75 N C -0.751 174.671 175.510 -0.147 0.000 1.088 75 N CA 0.561 53.513 53.050 -0.164 0.000 0.940 75 N CB 0.483 38.895 38.487 -0.124 0.000 1.180 75 N HN 0.745 nan 8.380 nan 0.000 0.505 76 T N 1.437 115.914 114.554 -0.127 0.000 1.969 76 T HA -0.219 4.131 4.350 -0.000 0.000 0.592 76 T C -0.268 174.358 174.700 -0.124 0.000 0.903 76 T CA 0.167 62.207 62.100 -0.099 0.000 3.149 76 T CB -0.896 67.927 68.868 -0.074 0.000 1.870 76 T HN 0.545 nan 8.240 nan 0.000 0.458 77 M N 4.557 124.087 119.600 -0.117 0.000 2.105 77 M HA 0.267 4.746 4.480 -0.000 0.000 0.350 77 M C 0.678 176.949 176.300 -0.047 0.000 1.308 77 M CA -0.352 54.879 55.300 -0.116 0.000 1.108 77 M CB 0.402 32.945 32.600 -0.095 0.000 1.622 77 M HN 0.398 nan 8.290 nan 0.000 0.468 78 E N 3.490 123.679 120.200 -0.018 0.000 3.655 78 E HA 0.284 4.633 4.350 -0.000 0.000 0.280 78 E C 0.768 177.396 176.600 0.048 0.000 1.425 78 E CA 0.211 56.623 56.400 0.019 0.000 1.341 78 E CB -0.056 29.669 29.700 0.041 0.000 1.349 78 E HN 0.807 nan 8.360 nan 0.000 0.775 79 A N 0.421 123.275 122.820 0.057 0.000 1.874 79 A HA -0.143 4.177 4.320 -0.000 0.000 0.214 79 A C 1.506 179.151 177.584 0.100 0.000 1.189 79 A CA 1.407 53.484 52.037 0.066 0.000 0.615 79 A CB -0.797 18.233 19.000 0.051 0.000 0.830 79 A HN 0.648 nan 8.150 nan 0.000 0.443 80 E N 0.265 120.537 120.200 0.119 0.000 2.401 80 E HA -0.105 4.244 4.350 -0.000 0.000 0.203 80 E C -0.870 175.872 176.600 0.237 0.000 1.229 80 E CA 0.702 57.197 56.400 0.158 0.000 1.000 80 E CB -0.376 29.422 29.700 0.163 0.000 1.052 80 E HN 0.446 nan 8.360 nan 0.000 0.497 81 D N 1.138 121.679 120.400 0.234 0.000 2.788 81 D HA 0.184 4.824 4.640 -0.000 0.000 0.289 81 D C -0.552 175.893 176.300 0.242 0.000 1.340 81 D CA -0.235 53.975 54.000 0.350 0.000 0.831 81 D CB 0.901 41.925 40.800 0.373 0.000 1.103 81 D HN 0.293 nan 8.370 nan 0.000 0.476 82 A N 0.827 123.728 122.820 0.136 0.000 2.269 82 A HA 0.739 5.059 4.320 -0.000 0.000 0.302 82 A C 0.412 177.981 177.584 -0.024 0.000 1.266 82 A CA 0.066 52.145 52.037 0.071 0.000 0.894 82 A CB 0.498 19.536 19.000 0.064 0.000 1.147 82 A HN 0.321 nan 8.150 nan 0.000 0.537 83 A N 1.952 124.716 122.820 -0.095 0.000 3.004 83 A HA 0.678 4.997 4.320 -0.000 0.000 0.276 83 A C -0.414 176.937 177.584 -0.390 0.000 1.011 83 A CA -0.112 51.766 52.037 -0.266 0.000 0.550 83 A CB -0.141 18.616 19.000 -0.404 0.000 1.607 83 A HN 1.090 nan 8.150 nan 0.000 0.762 84 T N 0.437 114.638 114.554 -0.588 0.000 2.886 84 T HA 0.667 5.016 4.350 -0.000 0.000 0.292 84 T C -1.755 172.425 174.700 -0.867 0.000 1.012 84 T CA 0.008 61.740 62.100 -0.613 0.000 0.982 84 T CB 0.813 69.381 68.868 -0.501 0.000 1.018 84 T HN 0.465 nan 8.240 nan 0.000 0.451 85 Y N 1.365 121.508 120.300 -0.261 0.000 2.360 85 Y HA 0.574 5.124 4.550 -0.001 0.000 0.337 85 Y C -0.527 175.264 175.900 -0.182 0.000 1.039 85 Y CA -0.988 57.056 58.100 -0.093 0.000 1.109 85 Y CB 1.191 39.758 38.460 0.178 0.000 1.201 85 Y HN 0.596 nan 8.280 nan 0.000 0.458 86 Y N 1.914 122.331 120.300 0.196 0.000 2.326 86 Y HA 0.403 4.953 4.550 0.000 0.000 0.331 86 Y C -0.197 175.610 175.900 -0.154 0.000 0.962 86 Y CA -1.329 56.756 58.100 -0.025 0.000 1.167 86 Y CB 1.234 39.552 38.460 -0.238 0.000 1.148 86 Y HN 0.749 nan 8.280 nan 0.000 0.463 87 c N 3.217 121.648 118.600 -0.282 0.000 2.394 87 c HA 0.538 5.107 4.570 -0.000 0.000 0.362 87 c C -0.182 173.725 174.090 -0.305 0.000 1.268 87 c CA -0.580 55.275 56.329 -0.790 0.000 1.828 87 c CB 0.254 41.892 42.510 -1.452 0.000 2.442 87 c HN 0.797 nan 8.230 nan 0.000 0.549 88 Q N 2.792 122.511 119.800 -0.135 0.000 2.345 88 Q HA 0.633 4.973 4.340 -0.000 0.000 0.268 88 Q C -0.939 175.109 176.000 0.079 0.000 1.054 88 Q CA -0.014 55.948 55.803 0.264 0.000 0.835 88 Q CB 2.291 31.479 28.738 0.750 0.000 1.339 88 Q HN 1.006 nan 8.270 nan 0.000 0.447 89 Q N 1.209 121.074 119.800 0.108 0.000 2.528 89 Q HA 0.590 4.930 4.340 -0.000 0.000 0.289 89 Q C -1.048 175.067 176.000 0.191 0.000 1.091 89 Q CA -0.609 55.197 55.803 0.006 0.000 0.797 89 Q CB 1.581 30.279 28.738 -0.067 0.000 1.466 89 Q HN 0.690 nan 8.270 nan 0.000 0.436 90 W N 0.963 122.264 121.300 0.002 0.000 0.515 90 W HA 0.197 4.855 4.660 -0.002 0.000 0.181 90 W C -0.107 176.445 176.519 0.054 0.000 0.632 90 W CA 0.148 57.527 57.345 0.057 0.000 0.779 90 W CB 0.116 29.638 29.460 0.104 0.000 0.718 90 W HN 0.904 nan 8.180 nan 0.000 0.356 91 S N -0.592 115.272 115.700 0.273 0.000 2.446 91 S HA 0.157 4.627 4.470 -0.000 0.000 0.225 91 S C 0.886 175.603 174.600 0.195 0.000 1.016 91 S CA 0.796 59.109 58.200 0.188 0.000 0.943 91 S CB 0.569 63.860 63.200 0.151 0.000 0.786 91 S HN 0.073 nan 8.310 nan 0.000 0.508 92 S N 0.873 116.705 115.700 0.219 0.000 2.605 92 S HA 0.448 4.918 4.470 -0.000 0.000 0.308 92 S C -1.151 173.603 174.600 0.258 0.000 1.113 92 S CA -0.672 57.644 58.200 0.193 0.000 1.049 92 S CB 0.722 63.987 63.200 0.109 0.000 1.001 92 S HN 0.518 nan 8.310 nan 0.000 0.480 93 H N 5.265 124.436 119.070 0.170 0.000 2.582 93 H HA 0.585 5.140 4.556 -0.002 0.000 0.345 93 H C -2.142 173.195 175.328 0.015 0.000 1.104 93 H CA -1.248 54.881 56.048 0.135 0.000 1.390 93 H CB 0.995 30.894 29.762 0.229 0.000 1.461 93 H HN 0.468 nan 8.280 nan 0.000 0.551 94 P HA 0.122 nan 4.420 nan 0.000 0.284 94 P C -0.917 176.235 177.300 -0.246 0.000 1.253 94 P CA -0.851 62.067 63.100 -0.305 0.000 0.800 94 P CB 1.196 32.575 31.700 -0.536 0.000 0.961 95 Q N 1.685 121.162 119.800 -0.540 0.000 2.349 95 Q HA 0.155 4.495 4.340 -0.000 0.000 0.287 95 Q C -0.430 175.265 176.000 -0.508 0.000 1.044 95 Q CA 0.654 56.083 55.803 -0.624 0.000 0.918 95 Q CB -0.703 27.331 28.738 -1.173 0.000 1.242 95 Q HN 0.419 nan 8.270 nan 0.000 0.405 96 T N 1.419 115.781 114.554 -0.319 0.000 2.773 96 T HA 0.780 5.129 4.350 -0.000 0.000 0.278 96 T C -0.867 173.801 174.700 -0.054 0.000 1.011 96 T CA -0.463 61.471 62.100 -0.277 0.000 1.014 96 T CB 0.734 69.523 68.868 -0.132 0.000 1.293 96 T HN 0.445 nan 8.240 nan 0.000 0.554 97 F N 0.431 120.311 119.950 -0.117 0.000 2.591 97 F HA 0.618 5.146 4.527 0.001 0.000 0.309 97 F C 0.706 176.475 175.800 -0.052 0.000 1.098 97 F CA -1.596 56.346 58.000 -0.096 0.000 0.937 97 F CB 1.481 40.384 39.000 -0.162 0.000 1.250 97 F HN 0.751 nan 8.300 nan 0.000 0.447 98 G N 0.407 109.302 108.800 0.158 0.000 2.569 98 G HA2 0.394 4.354 3.960 -0.000 0.000 0.249 98 G HA3 0.394 4.354 3.960 -0.000 0.000 0.249 98 G C 0.946 175.973 174.900 0.212 0.000 1.216 98 G CA -0.097 45.075 45.100 0.121 0.000 0.845 98 G HN 0.907 nan 8.290 nan 0.000 0.568 99 G N -0.767 108.138 108.800 0.175 0.000 2.708 99 G HA2 0.454 4.414 3.960 -0.000 0.000 0.210 99 G HA3 0.454 4.414 3.960 -0.000 0.000 0.210 99 G C 1.078 176.163 174.900 0.308 0.000 1.141 99 G CA 0.932 46.153 45.100 0.202 0.000 0.788 99 G HN 1.948 nan 8.290 nan 0.000 0.531 100 G N -1.808 107.161 108.800 0.283 0.000 2.781 100 G HA2 0.116 4.075 3.960 -0.000 0.000 0.683 100 G HA3 0.116 4.075 3.960 -0.000 0.000 0.683 100 G C -0.526 174.365 174.900 -0.014 0.000 1.390 100 G CA -0.321 44.758 45.100 -0.036 0.000 0.850 100 G HN 0.736 nan 8.290 nan 0.000 0.557 101 T N 0.513 115.036 114.554 -0.053 0.000 2.921 101 T HA 0.547 4.897 4.350 -0.000 0.000 0.297 101 T C -0.203 174.500 174.700 0.004 0.000 1.013 101 T CA -0.579 61.553 62.100 0.054 0.000 0.990 101 T CB 1.812 70.789 68.868 0.181 0.000 1.023 101 T HN 0.744 nan 8.240 nan 0.000 0.447 102 K N 2.959 123.359 120.400 -0.001 0.000 2.264 102 K HA 0.481 4.801 4.320 -0.000 0.000 0.277 102 K C -0.735 175.894 176.600 0.048 0.000 1.067 102 K CA -0.776 55.496 56.287 -0.025 0.000 0.900 102 K CB 0.265 32.742 32.500 -0.038 0.000 1.124 102 K HN 0.329 nan 8.250 nan 0.000 0.469 103 L N 5.044 126.314 121.223 0.079 0.000 2.356 103 L HA 0.266 4.606 4.340 -0.000 0.000 0.282 103 L C -0.737 176.197 176.870 0.106 0.000 1.132 103 L CA 0.502 55.432 54.840 0.151 0.000 0.923 103 L CB -0.056 42.207 42.059 0.339 0.000 1.278 103 L HN 0.670 nan 8.230 nan 0.000 0.436 104 E N 4.310 124.571 120.200 0.102 0.000 2.231 104 E HA 0.343 4.693 4.350 -0.000 0.000 0.277 104 E C -0.483 176.202 176.600 0.141 0.000 0.999 104 E CA -0.759 55.717 56.400 0.127 0.000 0.827 104 E CB 2.004 31.790 29.700 0.143 0.000 1.101 104 E HN 0.484 nan 8.360 nan 0.000 0.393 105 I N 3.234 123.896 120.570 0.154 0.000 2.496 105 I HA 0.074 4.244 4.170 -0.000 0.000 0.285 105 I C 0.150 176.363 176.117 0.160 0.000 1.080 105 I CA -0.153 61.222 61.300 0.124 0.000 1.404 105 I CB 0.455 38.511 38.000 0.093 0.000 1.403 105 I HN 0.319 nan 8.210 nan 0.000 0.539 106 L N 7.768 129.027 121.223 0.061 0.000 2.276 106 L HA 0.486 4.825 4.340 -0.000 0.000 0.286 106 L C -0.021 176.679 176.870 -0.283 0.000 1.061 106 L CA -0.003 54.813 54.840 -0.041 0.000 0.807 106 L CB 0.599 42.656 42.059 -0.003 0.000 1.177 106 L HN 0.690 nan 8.230 nan 0.000 0.429 107 R N 3.172 123.214 120.500 -0.764 0.000 2.810 107 R HA 0.628 4.968 4.340 -0.000 0.000 0.266 107 R C -1.047 174.838 176.300 -0.691 0.000 1.061 107 R CA -0.510 55.206 56.100 -0.639 0.000 0.943 107 R CB 1.584 31.575 30.300 -0.515 0.000 1.237 107 R HN 0.664 nan 8.270 nan 0.000 0.459 108 A N 1.195 123.797 122.820 -0.364 0.000 2.565 108 A HA -0.012 4.307 4.320 -0.000 0.000 0.237 108 A C -0.446 177.026 177.584 -0.186 0.000 1.053 108 A CA 0.448 52.352 52.037 -0.222 0.000 0.755 108 A CB -0.184 18.745 19.000 -0.119 0.000 0.980 108 A HN 0.638 nan 8.150 nan 0.000 0.506 109 D N 1.969 122.320 120.400 -0.081 0.000 2.662 109 D HA 0.353 4.992 4.640 -0.000 0.000 0.228 109 D C 0.864 177.225 176.300 0.103 0.000 1.090 109 D CA 1.182 55.210 54.000 0.047 0.000 1.118 109 D CB -0.390 40.421 40.800 0.019 0.000 1.129 109 D HN 0.750 nan 8.370 nan 0.000 0.472 110 A N 1.144 124.056 122.820 0.153 0.000 2.520 110 A HA 0.486 4.806 4.320 -0.000 0.000 0.235 110 A C 0.544 178.300 177.584 0.288 0.000 1.065 110 A CA -0.170 51.975 52.037 0.181 0.000 0.764 110 A CB 0.427 19.533 19.000 0.176 0.000 1.002 110 A HN 0.429 nan 8.150 nan 0.000 0.502 111 A N 3.155 126.108 122.820 0.221 0.000 2.312 111 A HA 0.704 5.024 4.320 -0.000 0.000 0.328 111 A C -2.545 175.176 177.584 0.229 0.000 1.158 111 A CA -1.893 50.286 52.037 0.236 0.000 0.821 111 A CB 0.066 19.138 19.000 0.120 0.000 1.170 111 A HN 0.627 nan 8.150 nan 0.000 0.490 112 P HA 0.077 nan 4.420 nan 0.000 0.260 112 P C -0.351 176.983 177.300 0.058 0.000 1.185 112 P CA 0.748 63.866 63.100 0.031 0.000 0.763 112 P CB 0.289 31.873 31.700 -0.194 0.000 0.776 113 T N 3.668 118.282 114.554 0.099 0.000 3.316 113 T HA 0.202 4.552 4.350 -0.000 0.000 0.341 113 T C 0.387 175.136 174.700 0.081 0.000 1.397 113 T CA -0.363 61.787 62.100 0.083 0.000 1.085 113 T CB -0.252 68.676 68.868 0.100 0.000 1.160 113 T HN 0.030 nan 8.240 nan 0.000 0.694 114 V N 3.518 123.454 119.914 0.037 0.000 2.572 114 V HA 0.271 4.391 4.120 -0.000 0.000 0.291 114 V C 0.388 176.506 176.094 0.041 0.000 1.039 114 V CA 0.041 62.359 62.300 0.029 0.000 1.055 114 V CB 0.887 32.685 31.823 -0.042 0.000 0.969 114 V HN 0.848 nan 8.190 nan 0.000 0.482 115 S N 5.940 121.701 115.700 0.103 0.000 2.736 115 S HA 0.559 5.029 4.470 -0.000 0.000 0.285 115 S C -0.628 173.985 174.600 0.022 0.000 1.163 115 S CA -0.399 57.818 58.200 0.028 0.000 1.025 115 S CB 1.392 64.690 63.200 0.164 0.000 1.030 115 S HN 0.591 nan 8.310 nan 0.000 0.486 116 I N 3.790 124.273 120.570 -0.144 0.000 2.377 116 I HA 0.580 4.750 4.170 -0.000 0.000 0.293 116 I C -1.607 174.475 176.117 -0.059 0.000 0.987 116 I CA -0.930 60.380 61.300 0.017 0.000 1.185 116 I CB 0.760 38.754 38.000 -0.010 0.000 1.341 116 I HN 0.496 nan 8.210 nan 0.000 0.455 117 F N 7.221 127.247 119.950 0.127 0.000 2.508 117 F HA 0.590 5.117 4.527 -0.000 0.000 0.325 117 F C -2.343 173.537 175.800 0.133 0.000 1.090 117 F CA -3.046 55.018 58.000 0.106 0.000 0.945 117 F CB 0.850 39.851 39.000 0.002 0.000 1.156 117 F HN 0.233 nan 8.300 nan 0.000 0.463 118 P HA 0.303 nan 4.420 nan 0.000 0.282 118 P C -2.628 174.591 177.300 -0.135 0.000 1.249 118 P CA -1.577 61.305 63.100 -0.363 0.000 0.806 118 P CB 0.256 31.505 31.700 -0.752 0.000 0.984 119 P HA -0.053 nan 4.420 nan 0.000 0.257 119 P C 0.020 177.298 177.300 -0.037 0.000 1.162 119 P CA 0.517 63.568 63.100 -0.083 0.000 0.762 119 P CB -0.170 31.500 31.700 -0.051 0.000 0.753 120 S N 1.833 117.514 115.700 -0.032 0.000 2.558 120 S HA 0.016 4.486 4.470 -0.000 0.000 0.288 120 S C 1.616 176.209 174.600 -0.012 0.000 1.318 120 S CA 0.130 58.319 58.200 -0.018 0.000 1.056 120 S CB 0.481 63.670 63.200 -0.019 0.000 0.853 120 S HN 0.533 nan 8.310 nan 0.000 0.505 121 S N 2.620 118.314 115.700 -0.011 0.000 2.359 121 S HA -0.277 4.193 4.470 -0.000 0.000 0.223 121 S C 1.403 175.998 174.600 -0.009 0.000 1.039 121 S CA 1.470 59.663 58.200 -0.011 0.000 1.042 121 S CB -1.081 62.111 63.200 -0.013 0.000 0.915 121 S HN 0.848 nan 8.310 nan 0.000 0.439 122 E N 1.505 121.699 120.200 -0.009 0.000 2.045 122 E HA -0.314 4.036 4.350 -0.000 0.000 0.212 122 E C 2.363 178.958 176.600 -0.010 0.000 1.039 122 E CA 1.927 58.321 56.400 -0.009 0.000 0.860 122 E CB -0.487 29.207 29.700 -0.010 0.000 0.776 122 E HN 0.782 nan 8.360 nan 0.000 0.467 123 Q N 0.658 120.451 119.800 -0.013 0.000 2.047 123 Q HA -0.267 4.073 4.340 -0.000 0.000 0.211 123 Q C 2.315 178.312 176.000 -0.004 0.000 1.005 123 Q CA 1.827 57.621 55.803 -0.015 0.000 0.866 123 Q CB -0.382 28.341 28.738 -0.025 0.000 0.938 123 Q HN 0.340 nan 8.270 nan 0.000 0.414 124 L N 0.400 121.626 121.223 0.005 0.000 2.189 124 L HA -0.146 4.194 4.340 -0.000 0.000 0.214 124 L C 0.960 177.833 176.870 0.006 0.000 1.097 124 L CA 1.133 55.985 54.840 0.021 0.000 0.764 124 L CB -0.102 41.974 42.059 0.029 0.000 0.900 124 L HN 0.188 nan 8.230 nan 0.000 0.436 125 T N -0.174 114.378 114.554 -0.003 0.000 3.766 125 T HA 0.246 4.596 4.350 -0.000 0.000 0.327 125 T C 0.224 174.920 174.700 -0.006 0.000 1.595 125 T CA 0.589 62.685 62.100 -0.006 0.000 1.204 125 T CB -0.298 68.565 68.868 -0.009 0.000 1.245 125 T HN 0.422 nan 8.240 nan 0.000 0.875 126 S N -0.219 115.479 115.700 -0.003 0.000 4.667 126 S HA 0.191 4.661 4.470 -0.000 0.000 0.039 126 S C 1.213 175.812 174.600 -0.002 0.000 0.861 126 S CA 0.114 58.311 58.200 -0.004 0.000 0.888 126 S CB -1.305 61.891 63.200 -0.007 0.000 0.394 126 S HN 1.039 nan 8.310 nan 0.000 0.800 127 G N 0.808 109.610 108.800 0.003 0.000 2.448 127 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.257 127 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.257 127 G C 1.230 176.138 174.900 0.013 0.000 0.997 127 G CA 0.666 45.772 45.100 0.010 0.000 0.635 127 G HN 2.065 nan 8.290 nan 0.000 0.556 128 G N -0.425 108.377 108.800 0.003 0.000 2.559 128 G HA2 0.586 4.546 3.960 -0.000 0.000 0.235 128 G HA3 0.586 4.546 3.960 -0.000 0.000 0.235 128 G C 0.152 175.055 174.900 0.005 0.000 1.266 128 G CA 0.867 45.963 45.100 -0.007 0.000 0.847 128 G HN 1.890 nan 8.290 nan 0.000 0.583 129 A N 1.118 123.920 122.820 -0.030 0.000 2.480 129 A HA 0.577 4.897 4.320 -0.000 0.000 0.302 129 A C -0.193 177.281 177.584 -0.183 0.000 1.151 129 A CA -0.443 51.560 52.037 -0.057 0.000 0.907 129 A CB 0.280 19.313 19.000 0.056 0.000 1.487 129 A HN 0.931 nan 8.150 nan 0.000 0.396 130 S N 0.061 115.647 115.700 -0.191 0.000 2.578 130 S HA 0.765 5.235 4.470 -0.000 0.000 0.301 130 S C -0.326 174.120 174.600 -0.257 0.000 1.091 130 S CA -0.715 57.340 58.200 -0.240 0.000 1.032 130 S CB 2.026 65.118 63.200 -0.179 0.000 1.064 130 S HN 0.916 nan 8.310 nan 0.000 0.508 131 V N 2.661 122.394 119.914 -0.302 0.000 2.327 131 V HA 0.243 4.363 4.120 -0.000 0.000 0.272 131 V C -0.506 175.584 176.094 -0.007 0.000 1.019 131 V CA -0.679 61.542 62.300 -0.132 0.000 0.814 131 V CB 1.159 32.910 31.823 -0.120 0.000 1.040 131 V HN 0.741 nan 8.190 nan 0.000 0.440 132 V N 3.158 123.061 119.914 -0.017 0.000 2.521 132 V HA 0.140 4.260 4.120 -0.000 0.000 0.286 132 V C 0.423 176.524 176.094 0.012 0.000 1.034 132 V CA -0.070 62.148 62.300 -0.137 0.000 1.045 132 V CB 1.047 32.572 31.823 -0.497 0.000 0.974 132 V HN 0.926 nan 8.190 nan 0.000 0.480 133 c N 7.665 126.288 118.600 0.037 0.000 2.316 133 c HA 0.655 5.225 4.570 -0.000 0.000 0.324 133 c C -0.330 173.745 174.090 -0.026 0.000 1.226 133 c CA -0.851 55.508 56.329 0.049 0.000 1.450 133 c CB -0.686 41.807 42.510 -0.027 0.000 2.123 133 c HN 0.672 nan 8.230 nan 0.000 0.454 134 F N 5.319 125.404 119.950 0.224 0.000 2.375 134 F HA 0.566 5.092 4.527 -0.001 0.000 0.333 134 F C 0.652 176.490 175.800 0.065 0.000 1.104 134 F CA -0.905 57.178 58.000 0.138 0.000 1.149 134 F CB 0.925 40.053 39.000 0.214 0.000 1.190 134 F HN 0.379 nan 8.300 nan 0.000 0.533 135 L N 3.477 124.856 121.223 0.260 0.000 2.678 135 L HA 0.305 4.645 4.340 -0.000 0.000 0.250 135 L C -0.600 176.391 176.870 0.201 0.000 1.455 135 L CA -0.605 54.295 54.840 0.101 0.000 0.823 135 L CB -0.073 41.940 42.059 -0.076 0.000 1.107 135 L HN 0.460 nan 8.230 nan 0.000 0.514 136 N N 2.347 121.175 118.700 0.215 0.000 2.518 136 N HA 0.142 4.882 4.740 -0.000 0.000 0.266 136 N C -0.018 175.659 175.510 0.279 0.000 1.196 136 N CA 0.164 53.342 53.050 0.213 0.000 0.947 136 N CB 0.470 39.020 38.487 0.105 0.000 1.098 136 N HN 0.350 nan 8.380 nan 0.000 0.450 137 N N 0.842 119.711 118.700 0.282 0.000 3.321 137 N HA -0.235 4.505 4.740 -0.000 0.000 0.291 137 N C -1.001 174.751 175.510 0.405 0.000 1.861 137 N CA 1.049 54.241 53.050 0.238 0.000 2.117 137 N CB -0.716 37.862 38.487 0.152 0.000 0.766 137 N HN 0.619 nan 8.380 nan 0.000 0.602 138 F N -0.180 119.837 119.950 0.113 0.000 2.890 138 F HA 0.640 5.167 4.527 -0.000 0.000 0.326 138 F C -2.243 173.633 175.800 0.127 0.000 1.143 138 F CA -1.200 56.886 58.000 0.144 0.000 0.906 138 F CB 0.840 39.916 39.000 0.127 0.000 1.303 138 F HN 0.270 nan 8.300 nan 0.000 0.447 139 Y N 2.845 123.259 120.300 0.191 0.000 2.519 139 Y HA 0.644 5.194 4.550 -0.000 0.000 0.336 139 Y C -2.730 173.385 175.900 0.357 0.000 1.089 139 Y CA -1.964 56.123 58.100 -0.021 0.000 1.025 139 Y CB 2.792 41.153 38.460 -0.164 0.000 1.318 139 Y HN 0.515 nan 8.280 nan 0.000 0.452 140 P HA 0.110 nan 4.420 nan 0.000 0.342 140 P C -0.481 176.704 177.300 -0.191 0.000 1.397 140 P CA 0.449 63.329 63.100 -0.366 0.000 0.838 140 P CB 0.940 32.626 31.700 -0.022 0.000 2.030 141 K N -1.616 118.807 120.400 0.038 0.000 2.393 141 K HA 0.139 4.459 4.320 -0.000 0.000 0.193 141 K C -0.135 176.667 176.600 0.337 0.000 1.026 141 K CA 0.298 56.787 56.287 0.337 0.000 1.064 141 K CB -0.428 32.209 32.500 0.229 0.000 0.833 141 K HN 0.056 nan 8.250 nan 0.000 0.521 142 D N 2.199 122.765 120.400 0.276 0.000 2.671 142 D HA 0.091 4.731 4.640 -0.000 0.000 0.228 142 D C -0.759 175.642 176.300 0.169 0.000 1.102 142 D CA 0.147 54.277 54.000 0.216 0.000 1.044 142 D CB -0.198 40.721 40.800 0.197 0.000 1.113 142 D HN 0.166 nan 8.370 nan 0.000 0.480 143 I N 1.161 121.806 120.570 0.126 0.000 2.498 143 I HA 0.284 4.454 4.170 -0.000 0.000 0.301 143 I C -0.684 175.469 176.117 0.060 0.000 0.984 143 I CA -0.647 60.575 61.300 -0.130 0.000 1.204 143 I CB 1.090 38.739 38.000 -0.586 0.000 1.362 143 I HN -0.043 nan 8.210 nan 0.000 0.471 144 N N 5.993 124.693 118.700 -0.000 0.000 2.480 144 N HA 0.288 5.028 4.740 -0.000 0.000 0.289 144 N C -0.852 174.645 175.510 -0.021 0.000 1.073 144 N CA -0.352 52.726 53.050 0.047 0.000 0.885 144 N CB 2.287 40.807 38.487 0.055 0.000 1.421 144 N HN 0.395 nan 8.380 nan 0.000 0.503 145 V N 1.846 121.746 119.914 -0.023 0.000 3.556 145 V HA 0.537 4.656 4.120 -0.000 0.000 0.292 145 V C -0.168 175.868 176.094 -0.097 0.000 1.030 145 V CA 0.029 62.263 62.300 -0.110 0.000 1.009 145 V CB 1.372 33.118 31.823 -0.128 0.000 1.242 145 V HN 0.748 nan 8.190 nan 0.000 0.431 146 K N 1.026 121.291 120.400 -0.224 0.000 2.622 146 K HA 0.234 4.554 4.320 -0.000 0.000 0.263 146 K C -2.492 173.913 176.600 -0.326 0.000 0.947 146 K CA -0.551 55.648 56.287 -0.147 0.000 0.885 146 K CB 0.924 33.369 32.500 -0.093 0.000 1.362 146 K HN 0.627 nan 8.250 nan 0.000 0.413 147 W N 3.632 124.901 121.300 -0.051 0.000 2.573 147 W HA 0.514 5.174 4.660 -0.000 0.000 0.326 147 W C -0.352 176.121 176.519 -0.077 0.000 1.049 147 W CA -0.525 56.783 57.345 -0.062 0.000 1.220 147 W CB 1.712 31.143 29.460 -0.048 0.000 1.373 147 W HN 0.164 nan 8.180 nan 0.000 0.507 148 K N 4.262 124.740 120.400 0.131 0.000 2.507 148 K HA 0.453 4.773 4.320 -0.000 0.000 0.252 148 K C -0.915 175.643 176.600 -0.070 0.000 0.943 148 K CA -0.782 55.508 56.287 0.006 0.000 0.808 148 K CB 2.023 34.489 32.500 -0.057 0.000 1.142 148 K HN 0.418 nan 8.250 nan 0.000 0.426 149 I N 3.867 124.326 120.570 -0.185 0.000 2.395 149 I HA 0.074 4.244 4.170 -0.000 0.000 0.282 149 I C -0.625 175.251 176.117 -0.402 0.000 1.107 149 I CA -0.109 60.904 61.300 -0.478 0.000 1.210 149 I CB 0.235 37.886 38.000 -0.582 0.000 1.456 149 I HN 0.681 nan 8.210 nan 0.000 0.504 150 D N 4.615 124.846 120.400 -0.282 0.000 2.823 150 D HA -0.135 4.505 4.640 -0.000 0.000 0.248 150 D C 0.954 177.195 176.300 -0.099 0.000 1.076 150 D CA 1.006 54.919 54.000 -0.146 0.000 0.760 150 D CB -1.104 39.648 40.800 -0.080 0.000 1.065 150 D HN 0.986 nan 8.370 nan 0.000 0.432 151 G N -0.427 108.317 108.800 -0.092 0.000 2.166 151 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 151 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 151 G C 0.241 175.104 174.900 -0.062 0.000 0.986 151 G CA 0.657 45.718 45.100 -0.064 0.000 0.683 151 G HN 0.597 nan 8.290 nan 0.000 0.527 152 S N 0.115 115.763 115.700 -0.086 0.000 2.566 152 S HA 0.473 4.943 4.470 -0.000 0.000 0.324 152 S C 0.044 174.611 174.600 -0.055 0.000 1.081 152 S CA -0.377 57.779 58.200 -0.074 0.000 1.105 152 S CB 1.621 64.760 63.200 -0.102 0.000 0.981 152 S HN 0.633 nan 8.310 nan 0.000 0.464 153 E N 2.474 122.659 120.200 -0.026 0.000 2.502 153 E HA 0.051 4.401 4.350 -0.000 0.000 0.261 153 E C -0.010 176.598 176.600 0.014 0.000 0.974 153 E CA 0.075 56.477 56.400 0.005 0.000 0.936 153 E CB 0.465 30.169 29.700 0.007 0.000 0.926 153 E HN 0.345 nan 8.360 nan 0.000 0.459 154 R N 3.261 123.797 120.500 0.060 0.000 2.473 154 R HA 0.172 4.512 4.340 -0.000 0.000 0.303 154 R C -0.727 175.618 176.300 0.076 0.000 1.002 154 R CA -0.133 55.994 56.100 0.045 0.000 0.884 154 R CB 0.800 31.115 30.300 0.025 0.000 1.173 154 R HN 0.735 nan 8.270 nan 0.000 0.464 155 Q N 1.540 121.365 119.800 0.041 0.000 2.352 155 Q HA 0.298 4.638 4.340 -0.000 0.000 0.212 155 Q C -0.306 175.699 176.000 0.008 0.000 0.888 155 Q CA -0.106 55.724 55.803 0.045 0.000 0.934 155 Q CB 0.577 29.342 28.738 0.046 0.000 1.093 155 Q HN 0.447 nan 8.270 nan 0.000 0.523 156 N N 0.156 118.844 118.700 -0.019 0.000 2.498 156 N HA 0.307 5.047 4.740 -0.000 0.000 0.287 156 N C 0.641 176.101 175.510 -0.084 0.000 1.097 156 N CA 0.817 53.845 53.050 -0.036 0.000 0.973 156 N CB 1.551 40.024 38.487 -0.025 0.000 1.153 156 N HN 0.281 nan 8.380 nan 0.000 0.472 157 G N -0.329 108.416 108.800 -0.091 0.000 2.213 157 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.236 157 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.236 157 G C -0.058 174.728 174.900 -0.190 0.000 0.991 157 G CA -0.046 44.970 45.100 -0.141 0.000 0.629 157 G HN 0.478 nan 8.290 nan 0.000 0.517 158 V N 1.726 121.544 119.914 -0.161 0.000 2.686 158 V HA 0.632 4.752 4.120 -0.000 0.000 0.295 158 V C 0.635 176.688 176.094 -0.068 0.000 1.055 158 V CA 0.120 62.334 62.300 -0.143 0.000 1.050 158 V CB 1.564 33.366 31.823 -0.034 0.000 0.984 158 V HN 0.336 nan 8.190 nan 0.000 0.482 159 L N 4.593 125.776 121.223 -0.066 0.000 2.482 159 L HA 0.501 4.841 4.340 -0.000 0.000 0.269 159 L C -1.078 175.740 176.870 -0.087 0.000 0.967 159 L CA -0.534 54.274 54.840 -0.052 0.000 0.851 159 L CB 2.062 44.084 42.059 -0.061 0.000 1.242 159 L HN 0.595 nan 8.230 nan 0.000 0.404 160 N N 1.387 120.005 118.700 -0.136 0.000 2.362 160 N HA 0.601 5.340 4.740 -0.000 0.000 0.298 160 N C -1.011 174.162 175.510 -0.561 0.000 1.048 160 N CA -0.440 52.356 53.050 -0.424 0.000 0.858 160 N CB 2.310 40.448 38.487 -0.582 0.000 1.218 160 N HN 0.345 nan 8.380 nan 0.000 0.488 161 S N 1.267 116.583 115.700 -0.639 0.000 2.619 161 S HA 0.506 4.976 4.470 -0.000 0.000 0.280 161 S C -1.571 172.823 174.600 -0.343 0.000 1.150 161 S CA -0.737 57.282 58.200 -0.302 0.000 0.978 161 S CB 0.435 63.594 63.200 -0.068 0.000 1.041 161 S HN 0.410 nan 8.310 nan 0.000 0.485 162 W N 3.405 124.723 121.300 0.030 0.000 2.496 162 W HA 0.382 5.041 4.660 -0.001 0.000 0.327 162 W C 0.440 176.937 176.519 -0.038 0.000 1.086 162 W CA -0.814 56.539 57.345 0.013 0.000 1.222 162 W CB 1.588 31.029 29.460 -0.032 0.000 1.304 162 W HN 0.641 nan 8.180 nan 0.000 0.547 163 T N -0.859 113.780 114.554 0.142 0.000 2.912 163 T HA 0.217 4.567 4.350 -0.000 0.000 0.280 163 T C -0.325 174.349 174.700 -0.043 0.000 0.989 163 T CA -0.789 61.339 62.100 0.048 0.000 0.995 163 T CB 1.611 70.500 68.868 0.035 0.000 1.077 163 T HN 0.087 nan 8.240 nan 0.000 0.531 164 D N 0.589 120.959 120.400 -0.050 0.000 2.329 164 D HA 0.157 4.797 4.640 -0.000 0.000 0.246 164 D C 0.297 176.589 176.300 -0.014 0.000 1.111 164 D CA -0.281 53.660 54.000 -0.097 0.000 0.941 164 D CB 0.598 41.364 40.800 -0.057 0.000 1.169 164 D HN 0.540 nan 8.370 nan 0.000 0.441 165 Q N 0.993 120.821 119.800 0.047 0.000 2.398 165 Q HA -0.139 4.201 4.340 -0.000 0.000 0.329 165 Q C -0.634 175.455 176.000 0.148 0.000 1.079 165 Q CA 0.437 56.408 55.803 0.281 0.000 1.041 165 Q CB 0.277 29.215 28.738 0.334 0.000 1.084 165 Q HN 0.293 nan 8.270 nan 0.000 0.386 166 D N 1.636 122.119 120.400 0.139 0.000 2.363 166 D HA -0.044 4.596 4.640 -0.000 0.000 0.263 166 D C 0.068 176.407 176.300 0.064 0.000 1.258 166 D CA 0.126 54.173 54.000 0.079 0.000 0.907 166 D CB 0.554 41.393 40.800 0.065 0.000 1.107 166 D HN 0.435 nan 8.370 nan 0.000 0.495 167 S N 3.569 119.299 115.700 0.050 0.000 3.797 167 S HA -0.004 4.466 4.470 -0.000 0.000 0.187 167 S C 0.797 175.421 174.600 0.040 0.000 1.165 167 S CA -0.025 58.202 58.200 0.045 0.000 1.013 167 S CB -0.343 62.881 63.200 0.039 0.000 1.456 167 S HN 0.672 nan 8.310 nan 0.000 0.442 168 K N 0.167 120.590 120.400 0.040 0.000 1.999 168 K HA -0.015 4.305 4.320 -0.000 0.000 0.135 168 K C -0.298 176.319 176.600 0.029 0.000 1.975 168 K CA 0.867 57.173 56.287 0.032 0.000 0.980 168 K CB 0.175 32.692 32.500 0.028 0.000 2.013 168 K HN 0.462 nan 8.250 nan 0.000 0.408 169 D N -1.181 119.239 120.400 0.032 0.000 2.601 169 D HA -0.020 4.620 4.640 -0.000 0.000 0.350 169 D C 0.062 176.378 176.300 0.027 0.000 1.386 169 D CA 0.722 54.737 54.000 0.025 0.000 0.929 169 D CB -0.181 40.635 40.800 0.026 0.000 1.456 169 D HN 0.000 nan 8.370 nan 0.000 0.430 170 S N -0.082 115.644 115.700 0.045 0.000 3.214 170 S HA -0.249 4.221 4.470 -0.000 0.000 0.342 170 S C 0.557 175.186 174.600 0.049 0.000 1.204 170 S CA 1.680 59.918 58.200 0.065 0.000 0.984 170 S CB -2.057 61.172 63.200 0.049 0.000 0.975 170 S HN 0.943 nan 8.310 nan 0.000 0.607 171 T N -1.104 113.464 114.554 0.024 0.000 2.881 171 T HA 0.696 5.046 4.350 -0.000 0.000 0.278 171 T C 0.338 175.013 174.700 -0.042 0.000 0.982 171 T CA -0.691 61.370 62.100 -0.066 0.000 0.989 171 T CB 0.789 69.654 68.868 -0.004 0.000 1.058 171 T HN 0.208 nan 8.240 nan 0.000 0.529 172 Y N -0.122 119.963 120.300 -0.358 0.000 2.771 172 Y HA 0.805 5.355 4.550 -0.000 0.000 0.389 172 Y C 1.141 176.860 175.900 -0.303 0.000 1.289 172 Y CA -1.776 56.049 58.100 -0.459 0.000 1.485 172 Y CB 0.346 38.315 38.460 -0.820 0.000 1.596 172 Y HN 0.934 nan 8.280 nan 0.000 0.721 173 S N 0.041 115.785 115.700 0.073 0.000 2.744 173 S HA 0.498 4.968 4.470 -0.000 0.000 0.284 173 S C -1.825 172.983 174.600 0.346 0.000 0.979 173 S CA -0.814 57.602 58.200 0.360 0.000 0.870 173 S CB 0.437 63.744 63.200 0.178 0.000 1.094 173 S HN 0.608 nan 8.310 nan 0.000 0.458 174 M N 3.710 123.476 119.600 0.277 0.000 2.294 174 M HA 0.469 4.949 4.480 -0.000 0.000 0.280 174 M C -1.676 174.596 176.300 -0.047 0.000 1.085 174 M CA -0.281 54.986 55.300 -0.055 0.000 0.969 174 M CB 1.857 34.293 32.600 -0.273 0.000 1.770 174 M HN 0.763 nan 8.290 nan 0.000 0.485 175 S N 2.737 118.391 115.700 -0.076 0.000 2.474 175 S HA 0.570 5.040 4.470 -0.000 0.000 0.321 175 S C -0.610 173.944 174.600 -0.077 0.000 1.080 175 S CA -0.592 57.657 58.200 0.083 0.000 1.106 175 S CB 1.595 64.998 63.200 0.339 0.000 0.984 175 S HN 0.676 nan 8.310 nan 0.000 0.464 176 S N 3.217 118.901 115.700 -0.026 0.000 2.422 176 S HA 0.569 5.039 4.470 -0.000 0.000 0.308 176 S C -0.433 174.243 174.600 0.127 0.000 1.097 176 S CA -0.434 57.793 58.200 0.045 0.000 1.099 176 S CB 0.304 63.608 63.200 0.174 0.000 0.976 176 S HN 0.777 nan 8.310 nan 0.000 0.471 177 T N 5.982 120.529 114.554 -0.012 0.000 2.758 177 T HA 0.413 4.763 4.350 -0.000 0.000 0.285 177 T C -0.616 173.911 174.700 -0.288 0.000 0.981 177 T CA -0.524 61.505 62.100 -0.118 0.000 0.965 177 T CB 0.984 69.770 68.868 -0.137 0.000 0.927 177 T HN 0.606 nan 8.240 nan 0.000 0.448 178 L N 4.001 124.858 121.223 -0.609 0.000 2.262 178 L HA 0.518 4.858 4.340 -0.000 0.000 0.288 178 L C -0.230 176.315 176.870 -0.541 0.000 1.035 178 L CA 0.062 54.396 54.840 -0.844 0.000 0.820 178 L CB 0.535 41.513 42.059 -1.802 0.000 1.204 178 L HN 0.542 nan 8.230 nan 0.000 0.424 179 T N 6.599 120.944 114.554 -0.349 0.000 2.767 179 T HA 0.621 4.971 4.350 -0.000 0.000 0.288 179 T C 0.229 174.815 174.700 -0.191 0.000 0.963 179 T CA -0.214 61.742 62.100 -0.241 0.000 1.019 179 T CB 0.806 69.577 68.868 -0.162 0.000 0.923 179 T HN 0.535 nan 8.240 nan 0.000 0.468 180 L N 1.724 122.847 121.223 -0.167 0.000 2.348 180 L HA 0.740 5.080 4.340 -0.000 0.000 0.258 180 L C 0.425 177.274 176.870 -0.034 0.000 1.208 180 L CA -1.235 53.554 54.840 -0.085 0.000 1.241 180 L CB 1.581 43.595 42.059 -0.074 0.000 1.742 180 L HN 0.635 nan 8.230 nan 0.000 0.544 181 T N -3.731 110.843 114.554 0.032 0.000 2.916 181 T HA 0.278 4.628 4.350 -0.000 0.000 0.292 181 T C 0.336 175.107 174.700 0.118 0.000 1.055 181 T CA -0.777 61.355 62.100 0.052 0.000 1.009 181 T CB 2.407 71.302 68.868 0.044 0.000 1.118 181 T HN 0.617 nan 8.240 nan 0.000 0.497 182 K N 0.526 120.985 120.400 0.098 0.000 2.001 182 K HA -0.248 4.072 4.320 -0.000 0.000 0.214 182 K C 1.659 178.314 176.600 0.092 0.000 1.050 182 K CA 2.036 58.387 56.287 0.106 0.000 0.934 182 K CB -0.452 32.075 32.500 0.044 0.000 0.718 182 K HN 0.688 nan 8.250 nan 0.000 0.443 183 D N 0.567 121.003 120.400 0.060 0.000 2.106 183 D HA -0.225 4.415 4.640 -0.000 0.000 0.191 183 D C 1.905 178.252 176.300 0.079 0.000 0.997 183 D CA 1.727 55.755 54.000 0.046 0.000 0.834 183 D CB -0.111 40.709 40.800 0.033 0.000 0.956 183 D HN 0.351 nan 8.370 nan 0.000 0.448 184 E N -0.891 119.380 120.200 0.118 0.000 2.110 184 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 184 E C 2.041 178.836 176.600 0.324 0.000 0.988 184 E CA 0.900 57.407 56.400 0.178 0.000 0.804 184 E CB -0.515 29.277 29.700 0.153 0.000 0.745 184 E HN 0.379 nan 8.360 nan 0.000 0.458 185 Y N 1.397 121.787 120.300 0.151 0.000 2.206 185 Y HA 0.038 4.588 4.550 -0.000 0.000 0.292 185 Y C 1.476 177.495 175.900 0.199 0.000 1.123 185 Y CA 1.410 59.640 58.100 0.217 0.000 1.142 185 Y CB -0.341 38.155 38.460 0.059 0.000 1.006 185 Y HN -0.009 nan 8.280 nan 0.000 0.518 186 E N 1.271 121.493 120.200 0.036 0.000 2.492 186 E HA -0.170 4.180 4.350 -0.000 0.000 0.204 186 E C 0.377 176.950 176.600 -0.046 0.000 1.073 186 E CA 0.764 57.093 56.400 -0.118 0.000 0.887 186 E CB -0.337 29.306 29.700 -0.096 0.000 0.813 186 E HN 0.560 nan 8.360 nan 0.000 0.562 187 R N 0.558 121.057 120.500 -0.002 0.000 2.734 187 R HA 0.224 4.564 4.340 -0.000 0.000 0.395 187 R C -0.479 175.528 176.300 -0.490 0.000 1.096 187 R CA -0.204 55.778 56.100 -0.196 0.000 1.071 187 R CB 0.635 30.787 30.300 -0.247 0.000 1.348 187 R HN 0.029 nan 8.270 nan 0.000 0.600 188 H N -0.815 118.364 119.070 0.182 0.000 3.153 188 H HA 0.074 4.630 4.556 -0.000 0.000 0.323 188 H C -0.338 175.129 175.328 0.232 0.000 1.096 188 H CA -0.705 55.412 56.048 0.115 0.000 1.385 188 H CB 1.525 31.293 29.762 0.011 0.000 2.027 188 H HN -0.042 nan 8.280 nan 0.000 0.499 189 N N 0.676 119.509 118.700 0.222 0.000 2.511 189 N HA -0.071 4.668 4.740 -0.000 0.000 0.190 189 N C 0.501 176.177 175.510 0.277 0.000 1.037 189 N CA 0.622 53.844 53.050 0.286 0.000 0.895 189 N CB 0.526 39.118 38.487 0.174 0.000 1.149 189 N HN 0.422 nan 8.380 nan 0.000 0.437 190 S N 0.053 115.779 115.700 0.044 0.000 2.488 190 S HA 0.138 4.608 4.470 -0.000 0.000 0.278 190 S C -1.151 173.311 174.600 -0.231 0.000 1.259 190 S CA -0.223 57.966 58.200 -0.018 0.000 1.061 190 S CB -0.331 62.837 63.200 -0.054 0.000 0.910 190 S HN 0.228 nan 8.310 nan 0.000 0.491 191 Y N 3.344 123.577 120.300 -0.111 0.000 2.681 191 Y HA 0.264 4.813 4.550 -0.000 0.000 0.347 191 Y C 0.832 176.497 175.900 -0.392 0.000 1.029 191 Y CA -0.683 57.280 58.100 -0.229 0.000 1.279 191 Y CB 1.264 39.511 38.460 -0.355 0.000 1.096 191 Y HN 0.822 nan 8.280 nan 0.000 0.580 192 T N -0.972 113.496 114.554 -0.142 0.000 2.902 192 T HA 0.522 4.872 4.350 -0.000 0.000 0.280 192 T C -0.425 174.045 174.700 -0.384 0.000 0.992 192 T CA -0.507 61.453 62.100 -0.233 0.000 1.015 192 T CB 1.597 70.361 68.868 -0.174 0.000 1.044 192 T HN 0.620 nan 8.240 nan 0.000 0.520 193 c N 2.772 121.074 118.600 -0.496 0.000 2.446 193 c HA 0.640 5.210 4.570 -0.000 0.000 0.329 193 c C -0.933 172.891 174.090 -0.443 0.000 1.166 193 c CA -0.388 55.487 56.329 -0.757 0.000 1.341 193 c CB 0.075 42.067 42.510 -0.863 0.000 1.970 193 c HN 1.043 nan 8.230 nan 0.000 0.452 194 E N 3.832 123.797 120.200 -0.392 0.000 2.191 194 E HA 0.592 4.942 4.350 -0.000 0.000 0.263 194 E C -0.653 175.825 176.600 -0.203 0.000 0.881 194 E CA -0.301 55.956 56.400 -0.238 0.000 0.757 194 E CB 1.981 31.578 29.700 -0.172 0.000 1.147 194 E HN 0.841 nan 8.360 nan 0.000 0.414 195 A N 2.720 125.441 122.820 -0.165 0.000 2.274 195 A HA 0.503 4.823 4.320 -0.000 0.000 0.309 195 A C -0.265 177.267 177.584 -0.085 0.000 1.226 195 A CA -0.453 51.498 52.037 -0.144 0.000 0.853 195 A CB 0.723 19.624 19.000 -0.166 0.000 1.146 195 A HN 0.480 nan 8.150 nan 0.000 0.518 196 T N 3.091 117.610 114.554 -0.058 0.000 2.809 196 T HA 0.497 4.847 4.350 -0.000 0.000 0.296 196 T C -0.498 174.245 174.700 0.071 0.000 1.015 196 T CA -0.052 62.049 62.100 0.002 0.000 0.954 196 T CB 0.114 68.984 68.868 0.002 0.000 0.950 196 T HN 0.790 nan 8.240 nan 0.000 0.450 197 H N 1.181 120.226 119.070 -0.041 0.000 2.941 197 H HA 0.396 4.952 4.556 -0.000 0.000 0.344 197 H C 1.090 176.431 175.328 0.022 0.000 1.235 197 H CA -0.958 55.084 56.048 -0.011 0.000 1.149 197 H CB 1.970 31.703 29.762 -0.049 0.000 1.885 197 H HN 0.480 nan 8.280 nan 0.000 0.558 198 K N -0.196 120.054 120.400 -0.249 0.000 1.987 198 K HA -0.177 4.143 4.320 -0.000 0.000 0.216 198 K C 1.784 178.228 176.600 -0.260 0.000 1.051 198 K CA 2.698 58.828 56.287 -0.262 0.000 0.942 198 K CB -0.630 31.686 32.500 -0.306 0.000 0.722 198 K HN 0.731 nan 8.250 nan 0.000 0.444 199 T N -1.554 112.740 114.554 -0.434 0.000 2.883 199 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 199 T C 0.912 175.568 174.700 -0.073 0.000 1.103 199 T CA 1.418 63.409 62.100 -0.181 0.000 1.125 199 T CB -0.234 68.577 68.868 -0.096 0.000 0.819 199 T HN 0.112 nan 8.240 nan 0.000 0.536 200 S N 0.510 116.177 115.700 -0.055 0.000 2.707 200 S HA 0.460 4.930 4.470 -0.000 0.000 0.303 200 S C 0.987 175.578 174.600 -0.015 0.000 1.132 200 S CA -0.206 57.983 58.200 -0.019 0.000 1.046 200 S CB 1.533 64.733 63.200 -0.000 0.000 1.004 200 S HN 0.540 nan 8.310 nan 0.000 0.483 201 T N 0.987 115.532 114.554 -0.015 0.000 3.139 201 T HA 0.102 4.452 4.350 -0.000 0.000 0.267 201 T C 0.498 175.193 174.700 -0.008 0.000 1.164 201 T CA 0.765 62.859 62.100 -0.011 0.000 1.075 201 T CB -0.675 68.186 68.868 -0.010 0.000 0.904 201 T HN 0.849 nan 8.240 nan 0.000 0.540 202 S N -1.347 114.348 115.700 -0.009 0.000 2.558 202 S HA 0.518 4.987 4.470 -0.000 0.000 0.277 202 S C -3.476 171.114 174.600 -0.017 0.000 1.143 202 S CA -1.641 56.552 58.200 -0.012 0.000 0.865 202 S CB 0.743 63.935 63.200 -0.014 0.000 1.102 202 S HN -0.000 nan 8.310 nan 0.000 0.454 203 P HA 0.005 nan 4.420 nan 0.000 0.260 203 P C -0.350 176.922 177.300 -0.047 0.000 1.147 203 P CA 0.201 63.276 63.100 -0.041 0.000 0.758 203 P CB 0.070 31.739 31.700 -0.050 0.000 0.744 204 I N 4.482 125.018 120.570 -0.056 0.000 2.664 204 I HA 0.024 4.193 4.170 -0.000 0.000 0.291 204 I C 1.174 177.239 176.117 -0.087 0.000 1.120 204 I CA -0.425 60.840 61.300 -0.058 0.000 1.503 204 I CB -1.101 36.868 38.000 -0.052 0.000 1.506 204 I HN 0.149 nan 8.210 nan 0.000 0.621 205 V N 1.653 121.512 119.914 -0.091 0.000 3.672 205 V HA 0.271 4.391 4.120 -0.000 0.000 0.301 205 V C 0.305 176.327 176.094 -0.119 0.000 1.123 205 V CA 0.120 62.348 62.300 -0.120 0.000 1.210 205 V CB 0.574 32.334 31.823 -0.105 0.000 1.089 205 V HN 0.534 nan 8.190 nan 0.000 0.491 206 K N 0.631 120.942 120.400 -0.149 0.000 2.636 206 K HA 0.531 4.851 4.320 -0.000 0.000 0.268 206 K C -1.134 175.357 176.600 -0.181 0.000 0.958 206 K CA 0.349 56.554 56.287 -0.137 0.000 0.875 206 K CB 1.590 34.008 32.500 -0.136 0.000 1.382 206 K HN 1.626 nan 8.250 nan 0.000 0.405 207 S N 0.809 116.425 115.700 -0.140 0.000 2.611 207 S HA 0.789 5.258 4.470 -0.000 0.000 0.270 207 S C -1.292 173.268 174.600 -0.067 0.000 1.131 207 S CA -0.985 57.090 58.200 -0.208 0.000 0.826 207 S CB 1.109 64.192 63.200 -0.195 0.000 1.095 207 S HN 0.482 nan 8.310 nan 0.000 0.461 208 F N 0.120 120.122 119.950 0.088 0.000 2.679 208 F HA 0.934 5.461 4.527 -0.001 0.000 0.341 208 F C -0.804 175.089 175.800 0.155 0.000 1.095 208 F CA -1.339 56.718 58.000 0.095 0.000 1.004 208 F CB 0.255 39.309 39.000 0.089 0.000 1.388 208 F HN 0.623 nan 8.300 nan 0.000 0.505 209 N N -0.542 118.529 118.700 0.618 0.000 2.238 209 N HA 0.458 5.198 4.740 -0.000 0.000 0.302 209 N C 0.033 175.807 175.510 0.439 0.000 1.072 209 N CA -0.918 52.422 53.050 0.483 0.000 0.792 209 N CB 2.396 41.031 38.487 0.246 0.000 1.425 209 N HN 0.537 nan 8.380 nan 0.000 0.478 210 R N 0.410 121.168 120.500 0.430 0.000 2.241 210 R HA 0.067 4.406 4.340 -0.000 0.000 0.224 210 R C 0.667 177.021 176.300 0.090 0.000 1.101 210 R CA 0.800 57.032 56.100 0.219 0.000 0.995 210 R CB -0.148 30.265 30.300 0.188 0.000 0.870 210 R HN 0.523 nan 8.270 nan 0.000 0.463 211 A N 0.000 122.891 122.820 0.119 0.000 2.254 211 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 211 A CA 0.000 52.079 52.037 0.070 0.000 0.836 211 A CB 0.000 19.044 19.000 0.073 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486