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 2g2r_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPLT LSVTIGQPAS IScRSSINGK THLNWLLQRP GQSPKRLIYL DATA SEQUENCE VSKLDSGVPD RFSGSGSGTD FTLKISRVEA EDLGIYFcLQ STHFPLTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PRDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 0.000 176.295 176.300 -0.009 0.000 2.045 1 D CA 0.000 54.001 54.000 0.002 0.000 0.868 1 D CB 0.000 40.809 40.800 0.014 0.000 0.688 2 V N 0.984 120.893 119.914 -0.008 0.000 2.583 2 V HA 0.461 4.615 4.120 0.057 0.000 0.287 2 V C 0.202 176.296 176.094 0.000 0.000 1.051 2 V CA -0.501 61.794 62.300 -0.007 0.000 1.010 2 V CB 1.396 33.220 31.823 0.002 0.000 0.988 2 V HN 0.361 nan 8.190 nan 0.000 0.478 3 V N 6.019 125.940 119.914 0.011 0.000 2.398 3 V HA 0.444 4.598 4.120 0.057 0.000 0.286 3 V C 0.018 176.129 176.094 0.028 0.000 1.026 3 V CA -0.591 61.723 62.300 0.024 0.000 0.868 3 V CB 1.619 33.459 31.823 0.029 0.000 0.982 3 V HN 0.728 nan 8.190 nan 0.000 0.443 4 M N 3.822 123.440 119.600 0.031 0.000 2.088 4 M HA 0.381 4.895 4.480 0.057 0.000 0.346 4 M C -0.103 176.235 176.300 0.064 0.000 1.111 4 M CA -0.195 55.123 55.300 0.032 0.000 1.017 4 M CB 0.904 33.502 32.600 -0.003 0.000 1.568 4 M HN 0.514 nan 8.290 nan 0.000 0.445 5 T N 3.753 118.349 114.554 0.071 0.000 2.753 5 T HA 0.401 4.785 4.350 0.057 0.000 0.297 5 T C 0.218 174.979 174.700 0.101 0.000 0.981 5 T CA -0.489 61.658 62.100 0.080 0.000 0.956 5 T CB 1.045 69.953 68.868 0.068 0.000 0.936 5 T HN 0.484 nan 8.240 nan 0.000 0.463 6 Q N 2.160 122.028 119.800 0.113 0.000 2.235 6 Q HA 0.590 4.965 4.340 0.057 0.000 0.250 6 Q C -0.124 175.946 176.000 0.117 0.000 0.909 6 Q CA -0.632 55.258 55.803 0.146 0.000 0.910 6 Q CB 1.331 30.168 28.738 0.166 0.000 1.223 6 Q HN 0.776 nan 8.270 nan 0.000 0.432 7 T N -0.569 114.061 114.554 0.126 0.000 2.916 7 T HA 0.605 4.989 4.350 0.057 0.000 0.305 7 T C -2.710 172.033 174.700 0.071 0.000 1.119 7 T CA -1.825 60.326 62.100 0.084 0.000 1.008 7 T CB 1.807 70.716 68.868 0.068 0.000 1.129 7 T HN 0.303 nan 8.240 nan 0.000 0.480 8 P HA 0.418 nan 4.420 nan 0.000 0.282 8 P C 0.748 178.071 177.300 0.037 0.000 1.287 8 P CA -0.910 62.211 63.100 0.035 0.000 0.792 8 P CB 1.002 32.713 31.700 0.019 0.000 1.163 9 L N -1.177 120.064 121.223 0.029 0.000 2.156 9 L HA 0.064 4.439 4.340 0.057 0.000 0.208 9 L C 1.474 178.354 176.870 0.016 0.000 1.095 9 L CA 1.369 56.223 54.840 0.023 0.000 0.770 9 L CB -1.052 41.018 42.059 0.019 0.000 0.914 9 L HN 0.497 nan 8.230 nan 0.000 0.439 10 T N -1.612 112.952 114.554 0.017 0.000 2.916 10 T HA 0.615 4.999 4.350 0.057 0.000 0.298 10 T C -1.161 173.551 174.700 0.019 0.000 1.031 10 T CA -0.613 61.499 62.100 0.020 0.000 0.993 10 T CB 2.342 71.220 68.868 0.017 0.000 1.045 10 T HN -0.034 nan 8.240 nan 0.000 0.454 11 L N 2.808 124.045 121.223 0.023 0.000 2.406 11 L HA 0.775 5.150 4.340 0.057 0.000 0.272 11 L C -0.520 176.365 176.870 0.025 0.000 0.980 11 L CA -0.182 54.665 54.840 0.012 0.000 0.831 11 L CB 2.220 44.270 42.059 -0.016 0.000 1.253 11 L HN 0.876 nan 8.230 nan 0.000 0.406 12 S N 4.313 120.031 115.700 0.030 0.000 2.474 12 S HA 0.857 5.362 4.470 0.057 0.000 0.321 12 S C -1.160 173.460 174.600 0.033 0.000 1.080 12 S CA -0.403 57.828 58.200 0.052 0.000 1.106 12 S CB 1.047 64.293 63.200 0.077 0.000 0.984 12 S HN 0.536 nan 8.310 nan 0.000 0.464 13 V N 4.147 124.075 119.914 0.025 0.000 3.007 13 V HA 0.584 4.738 4.120 0.057 0.000 0.311 13 V C -0.195 175.895 176.094 -0.006 0.000 1.120 13 V CA -0.651 61.648 62.300 -0.001 0.000 0.980 13 V CB 2.818 34.624 31.823 -0.029 0.000 1.033 13 V HN 0.995 nan 8.190 nan 0.000 0.429 14 T N 4.593 119.136 114.554 -0.019 0.000 2.909 14 T HA 0.491 4.875 4.350 0.057 0.000 0.289 14 T C 0.180 174.856 174.700 -0.040 0.000 1.005 14 T CA -0.444 61.638 62.100 -0.030 0.000 1.084 14 T CB 0.728 69.578 68.868 -0.030 0.000 0.975 14 T HN 0.367 nan 8.240 nan 0.000 0.509 15 I N 2.239 122.782 120.570 -0.044 0.000 2.845 15 I HA 0.065 4.269 4.170 0.057 0.000 0.296 15 I C 1.781 177.870 176.117 -0.048 0.000 1.216 15 I CA 1.460 62.732 61.300 -0.046 0.000 1.438 15 I CB -0.530 37.443 38.000 -0.045 0.000 1.342 15 I HN 1.114 nan 8.210 nan 0.000 0.577 16 G N 5.006 113.773 108.800 -0.055 0.000 2.284 16 G HA2 -0.211 3.783 3.960 0.057 0.000 0.247 16 G HA3 -0.211 3.783 3.960 0.057 0.000 0.247 16 G C 0.429 175.291 174.900 -0.063 0.000 1.012 16 G CA -0.296 44.770 45.100 -0.057 0.000 0.618 16 G HN 0.545 nan 8.290 nan 0.000 0.521 17 Q N 1.496 121.260 119.800 -0.061 0.000 2.306 17 Q HA 0.458 4.832 4.340 0.057 0.000 0.241 17 Q C -2.048 173.902 176.000 -0.084 0.000 0.948 17 Q CA -1.714 54.052 55.803 -0.063 0.000 0.886 17 Q CB 1.139 29.847 28.738 -0.049 0.000 1.227 17 Q HN 0.368 nan 8.270 nan 0.000 0.457 18 P HA 0.272 nan 4.420 nan 0.000 0.274 18 P C -1.421 175.808 177.300 -0.118 0.000 1.237 18 P CA -0.262 62.772 63.100 -0.111 0.000 0.793 18 P CB 0.797 32.441 31.700 -0.094 0.000 0.977 19 A N 0.701 123.427 122.820 -0.157 0.000 2.449 19 A HA 0.616 4.970 4.320 0.057 0.000 0.302 19 A C -0.795 176.673 177.584 -0.193 0.000 1.048 19 A CA -0.567 51.369 52.037 -0.169 0.000 0.708 19 A CB 1.360 20.237 19.000 -0.205 0.000 1.274 19 A HN 0.391 nan 8.150 nan 0.000 0.410 20 S N 1.557 117.158 115.700 -0.165 0.000 2.779 20 S HA 0.647 5.152 4.470 0.057 0.000 0.293 20 S C -1.104 173.406 174.600 -0.149 0.000 1.150 20 S CA -0.329 57.777 58.200 -0.156 0.000 1.057 20 S CB 0.112 63.254 63.200 -0.096 0.000 1.021 20 S HN 0.527 nan 8.310 nan 0.000 0.485 21 I N 3.394 123.835 120.570 -0.215 0.000 2.433 21 I HA 0.445 4.650 4.170 0.057 0.000 0.292 21 I C -0.059 176.057 176.117 -0.001 0.000 1.001 21 I CA -0.344 60.866 61.300 -0.150 0.000 1.119 21 I CB 2.238 40.066 38.000 -0.286 0.000 1.289 21 I HN 0.446 nan 8.210 nan 0.000 0.438 22 S N 4.211 120.007 115.700 0.160 0.000 2.578 22 S HA 0.578 5.083 4.470 0.057 0.000 0.301 22 S C -1.115 173.724 174.600 0.398 0.000 1.091 22 S CA -0.611 57.760 58.200 0.284 0.000 1.032 22 S CB 2.050 65.344 63.200 0.157 0.000 1.064 22 S HN 0.719 nan 8.310 nan 0.000 0.508 23 c N 2.965 121.818 118.600 0.422 0.000 2.551 23 c HA 0.747 5.351 4.570 0.057 0.000 0.332 23 c C -0.656 173.584 174.090 0.250 0.000 1.139 23 c CA -0.596 55.897 56.329 0.273 0.000 1.328 23 c CB 0.555 43.116 42.510 0.084 0.000 1.903 23 c HN 1.080 nan 8.230 nan 0.000 0.459 24 R N 3.754 124.358 120.500 0.173 0.000 2.599 24 R HA 0.781 5.156 4.340 0.057 0.000 0.295 24 R C -0.452 175.929 176.300 0.135 0.000 0.963 24 R CA 0.031 56.224 56.100 0.156 0.000 0.883 24 R CB 1.707 32.063 30.300 0.093 0.000 1.171 24 R HN 0.886 nan 8.270 nan 0.000 0.450 25 S N 1.798 117.596 115.700 0.164 0.000 2.537 25 S HA 0.209 4.713 4.470 0.057 0.000 0.301 25 S C 0.703 175.353 174.600 0.083 0.000 1.092 25 S CA -0.322 57.949 58.200 0.118 0.000 1.048 25 S CB 1.850 65.136 63.200 0.145 0.000 1.053 25 S HN 0.760 nan 8.310 nan 0.000 0.501 26 S N 1.590 117.322 115.700 0.053 0.000 2.453 26 S HA 0.002 4.507 4.470 0.057 0.000 0.231 26 S C 1.323 175.939 174.600 0.027 0.000 1.005 26 S CA 0.814 59.034 58.200 0.034 0.000 0.949 26 S CB -0.976 62.236 63.200 0.020 0.000 0.774 26 S HN 0.895 nan 8.310 nan 0.000 0.510 27 I N -0.742 119.806 120.570 -0.037 0.000 4.730 27 I HA 0.303 4.507 4.170 0.057 0.000 0.332 27 I C 1.048 177.160 176.117 -0.008 0.000 1.299 27 I CA 0.019 61.316 61.300 -0.004 0.000 1.294 27 I CB -0.072 37.936 38.000 0.014 0.000 1.317 27 I HN 0.178 nan 8.210 nan 0.000 0.457 28 N N 2.042 120.729 118.700 -0.021 0.000 2.280 28 N HA 0.162 4.936 4.740 0.057 0.000 0.192 28 N C 1.370 176.862 175.510 -0.030 0.000 1.109 28 N CA 0.641 53.681 53.050 -0.016 0.000 0.855 28 N CB 0.506 38.990 38.487 -0.004 0.000 0.974 28 N HN 0.446 nan 8.380 nan 0.000 0.482 29 G N -0.173 108.598 108.800 -0.047 0.000 2.141 29 G HA2 -0.276 3.718 3.960 0.057 0.000 0.242 29 G HA3 -0.276 3.718 3.960 0.057 0.000 0.242 29 G C -0.367 174.493 174.900 -0.067 0.000 0.982 29 G CA 0.152 45.226 45.100 -0.044 0.000 0.662 29 G HN 0.458 nan 8.290 nan 0.000 0.527 30 K N 0.252 120.575 120.400 -0.128 0.000 2.118 30 K HA 0.588 4.942 4.320 0.057 0.000 0.254 30 K C -0.465 175.959 176.600 -0.294 0.000 0.961 30 K CA -0.417 55.766 56.287 -0.173 0.000 0.876 30 K CB 1.430 33.828 32.500 -0.170 0.000 1.077 30 K HN 0.055 nan 8.250 nan 0.000 0.440 31 T N 1.878 116.307 114.554 -0.208 0.000 2.770 31 T HA 0.183 4.567 4.350 0.057 0.000 0.297 31 T C -0.422 174.156 174.700 -0.204 0.000 0.997 31 T CA -0.548 61.442 62.100 -0.184 0.000 0.949 31 T CB 0.008 68.882 68.868 0.010 0.000 0.941 31 T HN 0.422 nan 8.240 nan 0.000 0.457 32 H N 2.710 121.695 119.070 -0.143 0.000 2.799 32 H HA 0.346 4.936 4.556 0.056 0.000 0.225 32 H C -0.154 175.006 175.328 -0.281 0.000 1.904 32 H CA -0.518 55.427 56.048 -0.171 0.000 1.344 32 H CB -0.088 29.573 29.762 -0.167 0.000 1.744 32 H HN 0.249 nan 8.280 nan 0.000 0.542 33 L N 2.410 123.490 121.223 -0.238 0.000 2.287 33 L HA 0.323 4.697 4.340 0.057 0.000 0.287 33 L C -0.779 175.917 176.870 -0.290 0.000 1.022 33 L CA -0.513 54.051 54.840 -0.460 0.000 0.814 33 L CB 0.676 42.193 42.059 -0.905 0.000 1.217 33 L HN 0.399 nan 8.230 nan 0.000 0.420 34 N N 4.214 122.725 118.700 -0.315 0.000 2.370 34 N HA 0.400 5.174 4.740 0.057 0.000 0.303 34 N C -1.723 173.687 175.510 -0.166 0.000 1.103 34 N CA -0.274 52.695 53.050 -0.135 0.000 0.848 34 N CB 1.612 40.037 38.487 -0.103 0.000 1.235 34 N HN 0.538 nan 8.380 nan 0.000 0.496 35 W N 1.498 122.848 121.300 0.083 0.000 2.656 35 W HA 0.524 5.218 4.660 0.056 0.000 0.327 35 W C -0.716 175.892 176.519 0.147 0.000 1.041 35 W CA -0.636 56.794 57.345 0.141 0.000 1.229 35 W CB 1.173 30.730 29.460 0.162 0.000 1.397 35 W HN 0.194 nan 8.180 nan 0.000 0.479 36 L N 4.090 125.599 121.223 0.477 0.000 2.341 36 L HA 0.649 5.023 4.340 0.057 0.000 0.267 36 L C -0.803 176.209 176.870 0.237 0.000 1.009 36 L CA -1.131 53.892 54.840 0.305 0.000 0.819 36 L CB 1.189 43.410 42.059 0.271 0.000 1.323 36 L HN 0.233 nan 8.230 nan 0.000 0.425 37 L N 1.760 122.985 121.223 0.004 0.000 2.341 37 L HA 0.570 4.944 4.340 0.057 0.000 0.278 37 L C -0.692 176.117 176.870 -0.102 0.000 1.005 37 L CA -0.034 54.636 54.840 -0.284 0.000 0.818 37 L CB 1.676 43.449 42.059 -0.476 0.000 1.259 37 L HN 0.734 nan 8.230 nan 0.000 0.418 38 Q N 4.864 124.625 119.800 -0.064 0.000 2.381 38 Q HA 0.477 4.851 4.340 0.057 0.000 0.263 38 Q C -1.062 174.917 176.000 -0.035 0.000 1.030 38 Q CA -0.619 55.194 55.803 0.017 0.000 0.772 38 Q CB 0.940 29.782 28.738 0.173 0.000 1.232 38 Q HN 0.691 nan 8.270 nan 0.000 0.476 39 R N 3.940 124.415 120.500 -0.040 0.000 2.459 39 R HA 0.385 4.759 4.340 0.057 0.000 0.281 39 R C -2.257 174.038 176.300 -0.007 0.000 1.050 39 R CA -1.957 54.124 56.100 -0.031 0.000 1.055 39 R CB 0.318 30.601 30.300 -0.029 0.000 1.045 39 R HN 0.501 nan 8.270 nan 0.000 0.495 40 P HA -0.170 nan 4.420 nan 0.000 0.259 40 P C 0.744 178.046 177.300 0.004 0.000 1.163 40 P CA 1.269 64.374 63.100 0.008 0.000 0.760 40 P CB 0.300 32.005 31.700 0.008 0.000 0.762 41 G N 2.053 110.858 108.800 0.008 0.000 2.245 41 G HA2 -0.245 3.749 3.960 0.057 0.000 0.264 41 G HA3 -0.245 3.749 3.960 0.057 0.000 0.264 41 G C 0.135 175.033 174.900 -0.004 0.000 0.985 41 G CA 0.012 45.113 45.100 0.002 0.000 0.625 41 G HN 0.639 nan 8.290 nan 0.000 0.536 42 Q N 0.582 120.378 119.800 -0.006 0.000 2.193 42 Q HA 0.605 4.980 4.340 0.057 0.000 0.246 42 Q C 0.469 176.461 176.000 -0.015 0.000 0.959 42 Q CA 0.008 55.803 55.803 -0.012 0.000 0.904 42 Q CB 1.629 30.358 28.738 -0.015 0.000 1.238 42 Q HN 0.633 nan 8.270 nan 0.000 0.469 43 S N 0.193 115.880 115.700 -0.023 0.000 2.632 43 S HA 0.499 5.004 4.470 0.057 0.000 0.271 43 S C -2.369 172.211 174.600 -0.033 0.000 1.260 43 S CA -1.228 56.951 58.200 -0.035 0.000 1.010 43 S CB 0.360 63.535 63.200 -0.042 0.000 0.965 43 S HN 0.290 nan 8.310 nan 0.000 0.534 44 P HA 0.264 nan 4.420 nan 0.000 0.269 44 P C -0.823 176.467 177.300 -0.018 0.000 1.217 44 P CA -0.267 62.818 63.100 -0.025 0.000 0.783 44 P CB 0.312 31.965 31.700 -0.079 0.000 0.898 45 K N 1.209 121.606 120.400 -0.005 0.000 2.501 45 K HA 0.357 4.712 4.320 0.057 0.000 0.252 45 K C -0.728 175.877 176.600 0.009 0.000 0.934 45 K CA -0.870 55.409 56.287 -0.012 0.000 0.797 45 K CB 1.765 34.246 32.500 -0.032 0.000 1.270 45 K HN 0.271 nan 8.250 nan 0.000 0.431 46 R N 3.941 124.448 120.500 0.012 0.000 2.340 46 R HA 0.149 4.523 4.340 0.057 0.000 0.300 46 R C 0.057 176.379 176.300 0.037 0.000 1.069 46 R CA -0.248 55.880 56.100 0.047 0.000 0.984 46 R CB 0.601 30.920 30.300 0.032 0.000 1.003 46 R HN 0.592 nan 8.270 nan 0.000 0.459 47 L N 4.862 126.130 121.223 0.076 0.000 2.433 47 L HA 0.348 4.722 4.340 0.057 0.000 0.200 47 L C 0.416 177.360 176.870 0.123 0.000 1.059 47 L CA 0.931 55.776 54.840 0.010 0.000 0.835 47 L CB 0.206 42.200 42.059 -0.109 0.000 1.076 47 L HN 0.570 nan 8.230 nan 0.000 0.481 48 I N -0.597 120.116 120.570 0.238 0.000 2.509 48 I HA 0.309 4.513 4.170 0.057 0.000 0.293 48 I C -1.148 175.170 176.117 0.335 0.000 1.020 48 I CA -0.996 60.476 61.300 0.287 0.000 1.088 48 I CB 1.915 40.111 38.000 0.327 0.000 1.267 48 I HN 0.037 nan 8.210 nan 0.000 0.430 49 Y N 3.215 123.574 120.300 0.099 0.000 2.576 49 Y HA 0.685 5.260 4.550 0.043 0.000 0.346 49 Y C 0.034 175.972 175.900 0.063 0.000 1.018 49 Y CA -1.958 56.174 58.100 0.053 0.000 1.050 49 Y CB 1.063 39.535 38.460 0.021 0.000 1.280 49 Y HN 0.485 nan 8.280 nan 0.000 0.474 50 L N 2.424 123.663 121.223 0.028 0.000 3.660 50 L HA -0.385 3.989 4.340 0.057 0.000 0.440 50 L C 0.596 177.437 176.870 -0.049 0.000 1.262 50 L CA 0.704 55.522 54.840 -0.037 0.000 0.837 50 L CB -1.785 40.215 42.059 -0.098 0.000 1.689 50 L HN 0.919 nan 8.230 nan 0.000 0.890 51 V N -3.242 116.671 119.914 -0.001 0.000 0.473 51 V HA -0.472 3.682 4.120 0.057 0.000 0.092 51 V C 1.375 177.567 176.094 0.163 0.000 2.433 51 V CA 2.535 64.906 62.300 0.118 0.000 3.661 51 V CB -1.230 30.704 31.823 0.185 0.000 0.941 51 V HN 0.846 nan 8.190 nan 0.000 0.987 52 S N -1.820 113.909 115.700 0.048 0.000 2.787 52 S HA 0.355 4.859 4.470 0.057 0.000 0.255 52 S C 0.064 174.637 174.600 -0.045 0.000 1.051 52 S CA -0.208 58.015 58.200 0.039 0.000 1.124 52 S CB 0.470 63.696 63.200 0.042 0.000 1.104 52 S HN 0.721 nan 8.310 nan 0.000 0.623 53 K N 2.032 122.309 120.400 -0.206 0.000 2.227 53 K HA 0.490 4.844 4.320 0.057 0.000 0.280 53 K C -0.779 175.713 176.600 -0.180 0.000 1.041 53 K CA -0.379 55.713 56.287 -0.325 0.000 0.905 53 K CB 1.215 33.273 32.500 -0.738 0.000 1.068 53 K HN 0.260 nan 8.250 nan 0.000 0.470 54 L N 2.799 124.034 121.223 0.019 0.000 2.380 54 L HA 0.145 4.519 4.340 0.057 0.000 0.273 54 L C 0.226 177.255 176.870 0.265 0.000 1.138 54 L CA -0.401 54.520 54.840 0.136 0.000 0.832 54 L CB 0.536 42.660 42.059 0.108 0.000 1.124 54 L HN 0.560 nan 8.230 nan 0.000 0.454 55 D N 0.766 121.318 120.400 0.253 0.000 2.360 55 D HA 0.070 4.744 4.640 0.057 0.000 0.242 55 D C -0.009 176.349 176.300 0.096 0.000 1.184 55 D CA 0.074 54.178 54.000 0.173 0.000 0.930 55 D CB 0.641 41.479 40.800 0.063 0.000 1.161 55 D HN 0.448 nan 8.370 nan 0.000 0.447 56 S N 0.395 116.129 115.700 0.056 0.000 2.642 56 S HA 0.224 4.728 4.470 0.057 0.000 0.308 56 S C 1.417 176.036 174.600 0.031 0.000 1.255 56 S CA 0.737 58.960 58.200 0.039 0.000 1.057 56 S CB 0.096 63.306 63.200 0.016 0.000 0.785 56 S HN 0.763 nan 8.310 nan 0.000 0.500 57 G N 2.207 111.030 108.800 0.038 0.000 2.269 57 G HA2 -0.258 3.736 3.960 0.057 0.000 0.277 57 G HA3 -0.258 3.736 3.960 0.057 0.000 0.277 57 G C 0.159 175.082 174.900 0.040 0.000 1.008 57 G CA 0.300 45.422 45.100 0.036 0.000 0.774 57 G HN 0.733 nan 8.290 nan 0.000 0.511 58 V N 2.709 122.648 119.914 0.042 0.000 2.488 58 V HA 0.343 4.497 4.120 0.057 0.000 0.277 58 V C -0.735 175.433 176.094 0.122 0.000 1.046 58 V CA -1.244 61.077 62.300 0.034 0.000 0.986 58 V CB 1.160 32.969 31.823 -0.023 0.000 0.989 58 V HN 0.283 nan 8.190 nan 0.000 0.475 59 P HA 0.129 nan 4.420 nan 0.000 0.269 59 P C 0.013 177.467 177.300 0.256 0.000 1.215 59 P CA -0.245 62.987 63.100 0.220 0.000 0.780 59 P CB 0.843 32.683 31.700 0.234 0.000 0.898 60 D N 1.125 121.607 120.400 0.137 0.000 2.371 60 D HA -0.057 4.618 4.640 0.057 0.000 0.221 60 D C 1.717 178.044 176.300 0.044 0.000 0.986 60 D CA 0.625 54.682 54.000 0.095 0.000 0.899 60 D CB -0.080 40.751 40.800 0.051 0.000 0.902 60 D HN 0.420 nan 8.370 nan 0.000 0.530 61 R N -0.087 120.409 120.500 -0.007 0.000 2.159 61 R HA -0.060 4.314 4.340 0.057 0.000 0.237 61 R C 0.415 176.543 176.300 -0.286 0.000 1.131 61 R CA 0.479 56.470 56.100 -0.182 0.000 0.982 61 R CB -0.191 29.926 30.300 -0.305 0.000 0.868 61 R HN 0.136 nan 8.270 nan 0.000 0.453 62 F N 0.820 120.760 119.950 -0.018 0.000 2.396 62 F HA 0.174 4.718 4.527 0.027 0.000 0.343 62 F C 0.696 176.477 175.800 -0.031 0.000 1.104 62 F CA -0.287 57.693 58.000 -0.033 0.000 1.161 62 F CB 1.401 40.403 39.000 0.004 0.000 1.146 62 F HN -0.098 nan 8.300 nan 0.000 0.522 63 S N 1.018 116.786 115.700 0.113 0.000 2.550 63 S HA 0.873 5.378 4.470 0.057 0.000 0.270 63 S C -0.842 173.775 174.600 0.028 0.000 1.145 63 S CA -0.866 57.372 58.200 0.064 0.000 0.852 63 S CB 1.602 64.815 63.200 0.022 0.000 1.119 63 S HN 0.971 nan 8.310 nan 0.000 0.465 64 G N 0.499 109.343 108.800 0.073 0.000 2.542 64 G HA2 0.705 4.699 3.960 0.057 0.000 0.311 64 G HA3 0.705 4.699 3.960 0.057 0.000 0.311 64 G C -0.778 174.215 174.900 0.155 0.000 1.298 64 G CA -0.546 44.636 45.100 0.136 0.000 0.973 64 G HN 1.502 nan 8.290 nan 0.000 0.487 65 S N -0.080 115.736 115.700 0.193 0.000 2.569 65 S HA 0.905 5.410 4.470 0.057 0.000 0.280 65 S C -0.348 174.382 174.600 0.217 0.000 1.111 65 S CA -0.526 57.769 58.200 0.158 0.000 0.887 65 S CB 2.277 65.521 63.200 0.073 0.000 1.095 65 S HN 1.593 nan 8.310 nan 0.000 0.476 66 G N 0.413 109.296 108.800 0.139 0.000 2.719 66 G HA2 0.574 4.568 3.960 0.057 0.000 0.298 66 G HA3 0.574 4.568 3.960 0.057 0.000 0.298 66 G C -0.898 173.890 174.900 -0.187 0.000 1.433 66 G CA -0.670 44.408 45.100 -0.037 0.000 1.034 66 G HN 1.410 nan 8.290 nan 0.000 0.517 67 S N 1.424 116.899 115.700 -0.375 0.000 2.539 67 S HA 0.698 5.202 4.470 0.057 0.000 0.235 67 S C 0.981 175.384 174.600 -0.329 0.000 1.326 67 S CA 0.447 58.496 58.200 -0.253 0.000 1.183 67 S CB 0.896 64.010 63.200 -0.144 0.000 1.073 67 S HN 2.551 nan 8.310 nan 0.000 0.480 68 G N 3.279 111.910 108.800 -0.282 0.000 3.594 68 G HA2 -0.359 3.635 3.960 0.057 0.000 0.285 68 G HA3 -0.359 3.635 3.960 0.057 0.000 0.285 68 G C 0.839 175.625 174.900 -0.190 0.000 1.551 68 G CA 0.884 45.889 45.100 -0.160 0.000 1.061 68 G HN 1.821 nan 8.290 nan 0.000 0.624 69 T N -1.635 112.800 114.554 -0.197 0.000 3.085 69 T HA 0.482 4.866 4.350 0.057 0.000 0.264 69 T C -0.019 174.584 174.700 -0.162 0.000 1.019 69 T CA 1.107 63.174 62.100 -0.055 0.000 0.910 69 T CB 0.811 69.693 68.868 0.023 0.000 1.059 69 T HN 0.590 nan 8.240 nan 0.000 0.542 70 D N 0.493 120.597 120.400 -0.494 0.000 2.308 70 D HA 0.566 5.240 4.640 0.057 0.000 0.242 70 D C -1.446 174.436 176.300 -0.696 0.000 1.059 70 D CA -0.880 52.904 54.000 -0.359 0.000 0.830 70 D CB 0.934 41.623 40.800 -0.186 0.000 1.161 70 D HN 0.168 nan 8.370 nan 0.000 0.494 71 F N 1.041 121.061 119.950 0.117 0.000 2.556 71 F HA 0.473 5.033 4.527 0.056 0.000 0.314 71 F C 0.188 176.206 175.800 0.363 0.000 1.106 71 F CA -0.671 57.450 58.000 0.202 0.000 0.911 71 F CB 2.683 41.768 39.000 0.142 0.000 1.190 71 F HN -0.007 nan 8.300 nan 0.000 0.448 72 T N 3.773 118.630 114.554 0.504 0.000 2.881 72 T HA 0.455 4.839 4.350 0.057 0.000 0.291 72 T C -1.112 173.642 174.700 0.089 0.000 0.990 72 T CA -0.459 61.823 62.100 0.304 0.000 0.976 72 T CB 1.512 70.447 68.868 0.112 0.000 0.970 72 T HN 0.498 nan 8.240 nan 0.000 0.438 73 L N 3.568 124.535 121.223 -0.426 0.000 2.350 73 L HA 0.612 4.986 4.340 0.057 0.000 0.275 73 L C -0.377 176.250 176.870 -0.404 0.000 1.099 73 L CA 0.048 54.450 54.840 -0.730 0.000 0.808 73 L CB 0.457 41.570 42.059 -1.577 0.000 1.149 73 L HN 0.469 nan 8.230 nan 0.000 0.442 74 K N 5.718 125.958 120.400 -0.267 0.000 2.427 74 K HA 0.542 4.897 4.320 0.057 0.000 0.252 74 K C -1.452 174.999 176.600 -0.248 0.000 0.931 74 K CA -0.584 55.572 56.287 -0.219 0.000 0.793 74 K CB 2.170 34.587 32.500 -0.138 0.000 1.211 74 K HN 0.512 nan 8.250 nan 0.000 0.426 75 I N 2.294 122.676 120.570 -0.313 0.000 2.362 75 I HA 0.031 4.235 4.170 0.057 0.000 0.289 75 I C 1.455 177.394 176.117 -0.298 0.000 0.994 75 I CA -0.214 60.823 61.300 -0.438 0.000 1.158 75 I CB 1.881 39.563 38.000 -0.530 0.000 1.315 75 I HN 0.769 nan 8.210 nan 0.000 0.451 76 S N 6.484 122.026 115.700 -0.264 0.000 2.359 76 S HA -0.107 4.397 4.470 0.057 0.000 0.224 76 S C 0.829 175.336 174.600 -0.155 0.000 1.035 76 S CA 0.674 58.773 58.200 -0.169 0.000 1.018 76 S CB -0.070 63.052 63.200 -0.131 0.000 0.876 76 S HN 0.754 nan 8.310 nan 0.000 0.448 77 R N 0.260 120.652 120.500 -0.180 0.000 2.510 77 R HA 0.651 5.025 4.340 0.057 0.000 0.294 77 R C -1.698 174.502 176.300 -0.166 0.000 1.056 77 R CA -0.798 55.217 56.100 -0.142 0.000 0.918 77 R CB 1.324 31.565 30.300 -0.099 0.000 1.187 77 R HN 0.067 nan 8.270 nan 0.000 0.437 78 V N 3.404 123.232 119.914 -0.144 0.000 2.655 78 V HA 0.093 4.248 4.120 0.057 0.000 0.300 78 V C 0.401 176.450 176.094 -0.075 0.000 1.044 78 V CA 0.331 62.557 62.300 -0.123 0.000 1.095 78 V CB 0.889 32.657 31.823 -0.091 0.000 0.952 78 V HN 0.755 nan 8.190 nan 0.000 0.485 79 E N 2.636 122.808 120.200 -0.047 0.000 2.359 79 E HA 0.547 4.931 4.350 0.057 0.000 0.266 79 E C 0.966 177.573 176.600 0.012 0.000 0.920 79 E CA -0.294 56.096 56.400 -0.016 0.000 0.788 79 E CB 2.019 31.716 29.700 -0.005 0.000 1.279 79 E HN 0.540 nan 8.360 nan 0.000 0.438 80 A N 1.710 124.533 122.820 0.005 0.000 1.894 80 A HA -0.325 4.029 4.320 0.057 0.000 0.220 80 A C 1.722 179.327 177.584 0.035 0.000 1.237 80 A CA 2.419 54.461 52.037 0.008 0.000 0.660 80 A CB -0.811 18.186 19.000 -0.004 0.000 0.835 80 A HN 0.764 nan 8.150 nan 0.000 0.461 81 E N -0.581 119.649 120.200 0.051 0.000 2.393 81 E HA -0.196 4.189 4.350 0.057 0.000 0.201 81 E C 0.830 177.505 176.600 0.126 0.000 1.025 81 E CA 0.953 57.398 56.400 0.075 0.000 0.856 81 E CB -0.199 29.552 29.700 0.085 0.000 0.771 81 E HN 0.612 nan 8.360 nan 0.000 0.526 82 D N 0.222 120.721 120.400 0.166 0.000 2.347 82 D HA -0.010 4.665 4.640 0.057 0.000 0.213 82 D C 0.816 177.276 176.300 0.267 0.000 0.985 82 D CA 0.115 54.292 54.000 0.296 0.000 0.879 82 D CB -0.002 40.955 40.800 0.262 0.000 0.919 82 D HN 0.180 nan 8.370 nan 0.000 0.526 83 L N 0.298 121.608 121.223 0.144 0.000 2.456 83 L HA 0.397 4.771 4.340 0.057 0.000 0.272 83 L C 0.689 177.599 176.870 0.066 0.000 1.189 83 L CA 0.603 55.512 54.840 0.115 0.000 0.846 83 L CB 0.411 42.502 42.059 0.053 0.000 1.111 83 L HN 0.229 nan 8.230 nan 0.000 0.475 84 G N 4.072 112.911 108.800 0.066 0.000 2.302 84 G HA2 0.082 4.077 3.960 0.057 0.000 0.264 84 G HA3 0.082 4.077 3.960 0.057 0.000 0.264 84 G C -1.488 173.398 174.900 -0.023 0.000 1.335 84 G CA -0.509 44.583 45.100 -0.014 0.000 0.982 84 G HN 0.679 nan 8.290 nan 0.000 0.473 85 I N 0.861 121.366 120.570 -0.109 0.000 2.354 85 I HA 0.463 4.667 4.170 0.057 0.000 0.292 85 I C -0.945 174.998 176.117 -0.290 0.000 0.989 85 I CA -0.698 60.503 61.300 -0.165 0.000 1.188 85 I CB 1.500 39.370 38.000 -0.218 0.000 1.342 85 I HN 0.386 nan 8.210 nan 0.000 0.457 86 Y N 5.852 126.051 120.300 -0.168 0.000 2.320 86 Y HA 0.497 5.077 4.550 0.049 0.000 0.334 86 Y C -0.476 175.364 175.900 -0.100 0.000 1.055 86 Y CA -0.375 57.727 58.100 0.004 0.000 1.143 86 Y CB 0.889 39.406 38.460 0.094 0.000 1.193 86 Y HN 0.296 nan 8.280 nan 0.000 0.477 87 F N 2.240 122.436 119.950 0.409 0.000 2.482 87 F HA 0.504 5.063 4.527 0.054 0.000 0.331 87 F C 0.082 176.080 175.800 0.330 0.000 1.115 87 F CA -1.313 56.898 58.000 0.352 0.000 0.955 87 F CB 0.913 40.081 39.000 0.281 0.000 1.136 87 F HN 0.500 nan 8.300 nan 0.000 0.452 88 c N 2.660 121.363 118.600 0.171 0.000 2.534 88 c HA 0.858 5.462 4.570 0.057 0.000 0.385 88 c C -0.421 173.546 174.090 -0.204 0.000 1.264 88 c CA -0.963 55.075 56.329 -0.485 0.000 2.342 88 c CB 0.775 42.652 42.510 -1.055 0.000 2.564 88 c HN 0.833 nan 8.230 nan 0.000 0.603 89 L N 2.706 123.697 121.223 -0.387 0.000 2.528 89 L HA 0.478 4.852 4.340 0.057 0.000 0.267 89 L C -0.506 176.082 176.870 -0.470 0.000 0.961 89 L CA -0.170 54.380 54.840 -0.484 0.000 0.866 89 L CB 1.644 43.384 42.059 -0.532 0.000 1.248 89 L HN 0.968 nan 8.230 nan 0.000 0.404 90 Q N 2.596 122.133 119.800 -0.438 0.000 2.261 90 Q HA 0.611 4.985 4.340 0.057 0.000 0.252 90 Q C -0.164 175.616 176.000 -0.366 0.000 0.915 90 Q CA 0.420 56.009 55.803 -0.356 0.000 0.915 90 Q CB 1.479 30.062 28.738 -0.258 0.000 1.204 90 Q HN 0.608 nan 8.270 nan 0.000 0.421 91 S N 0.560 116.078 115.700 -0.302 0.000 2.855 91 S HA 0.163 4.667 4.470 0.057 0.000 0.249 91 S C 0.447 174.877 174.600 -0.284 0.000 1.033 91 S CA -0.213 57.756 58.200 -0.384 0.000 1.038 91 S CB 0.241 63.199 63.200 -0.403 0.000 0.960 91 S HN 0.619 nan 8.310 nan 0.000 0.548 92 T N 1.987 116.449 114.554 -0.153 0.000 2.770 92 T HA 0.093 4.477 4.350 0.057 0.000 0.258 92 T C 0.313 174.841 174.700 -0.286 0.000 1.039 92 T CA 1.002 63.031 62.100 -0.118 0.000 1.143 92 T CB -0.160 68.586 68.868 -0.204 0.000 0.866 92 T HN 0.547 nan 8.240 nan 0.000 0.428 93 H N -0.755 118.287 119.070 -0.047 0.000 2.621 93 H HA 0.429 5.019 4.556 0.058 0.000 0.360 93 H C -1.178 174.111 175.328 -0.065 0.000 1.163 93 H CA -0.968 55.110 56.048 0.050 0.000 1.194 93 H CB 1.054 30.841 29.762 0.041 0.000 1.649 93 H HN 0.101 nan 8.280 nan 0.000 0.532 94 F N 2.608 122.621 119.950 0.105 0.000 2.421 94 F HA 0.285 4.847 4.527 0.058 0.000 0.337 94 F C -1.393 174.430 175.800 0.038 0.000 1.105 94 F CA -1.836 56.187 58.000 0.038 0.000 1.049 94 F CB 0.643 39.653 39.000 0.018 0.000 1.139 94 F HN 0.330 nan 8.300 nan 0.000 0.479 95 P HA 0.250 nan 4.420 nan 0.000 0.276 95 P C -0.914 176.306 177.300 -0.133 0.000 1.244 95 P CA -0.511 62.622 63.100 0.056 0.000 0.801 95 P CB 0.960 32.693 31.700 0.055 0.000 1.006 96 L N 1.575 122.632 121.223 -0.277 0.000 2.453 96 L HA 0.252 4.627 4.340 0.057 0.000 0.272 96 L C 1.225 177.931 176.870 -0.273 0.000 1.182 96 L CA 1.188 55.806 54.840 -0.371 0.000 0.858 96 L CB -0.101 41.691 42.059 -0.446 0.000 1.120 96 L HN 0.610 nan 8.230 nan 0.000 0.474 97 T N -0.457 113.895 114.554 -0.336 0.000 2.906 97 T HA 0.738 5.122 4.350 0.057 0.000 0.295 97 T C -0.560 173.942 174.700 -0.328 0.000 1.061 97 T CA -0.731 61.255 62.100 -0.189 0.000 1.000 97 T CB 1.147 69.979 68.868 -0.060 0.000 1.103 97 T HN 0.071 nan 8.240 nan 0.000 0.486 98 F N 0.214 120.137 119.950 -0.046 0.000 2.556 98 F HA 0.722 5.282 4.527 0.055 0.000 0.327 98 F C 1.248 177.074 175.800 0.043 0.000 1.059 98 F CA -0.639 57.354 58.000 -0.012 0.000 0.953 98 F CB 1.584 40.583 39.000 -0.002 0.000 1.227 98 F HN 1.011 nan 8.300 nan 0.000 0.478 99 G N 0.017 108.992 108.800 0.290 0.000 2.634 99 G HA2 0.394 4.388 3.960 0.057 0.000 0.255 99 G HA3 0.394 4.388 3.960 0.057 0.000 0.255 99 G C 0.698 175.787 174.900 0.314 0.000 1.205 99 G CA -0.090 45.151 45.100 0.235 0.000 0.884 99 G HN 0.896 nan 8.290 nan 0.000 0.549 100 A N -0.756 122.185 122.820 0.203 0.000 2.015 100 A HA 0.481 4.835 4.320 0.057 0.000 0.219 100 A C 1.527 179.188 177.584 0.129 0.000 1.163 100 A CA 1.748 53.889 52.037 0.173 0.000 0.646 100 A CB -0.816 18.245 19.000 0.102 0.000 0.806 100 A HN 2.575 nan 8.150 nan 0.000 0.448 101 G N -3.010 105.785 108.800 -0.007 0.000 2.640 101 G HA2 0.226 4.220 3.960 0.057 0.000 0.686 101 G HA3 0.226 4.220 3.960 0.057 0.000 0.686 101 G C -0.600 174.197 174.900 -0.172 0.000 1.229 101 G CA -0.380 44.451 45.100 -0.448 0.000 0.796 101 G HN 0.616 nan 8.290 nan 0.000 0.654 102 T N 2.155 116.629 114.554 -0.135 0.000 2.840 102 T HA 0.494 4.878 4.350 0.057 0.000 0.287 102 T C 0.153 174.870 174.700 0.028 0.000 0.991 102 T CA -0.623 61.478 62.100 0.003 0.000 0.964 102 T CB 1.648 70.561 68.868 0.075 0.000 0.954 102 T HN 0.617 nan 8.240 nan 0.000 0.438 103 K N 3.479 123.893 120.400 0.022 0.000 2.284 103 K HA 0.327 4.681 4.320 0.057 0.000 0.287 103 K C -0.691 175.961 176.600 0.088 0.000 1.081 103 K CA -0.625 55.693 56.287 0.051 0.000 0.910 103 K CB 0.405 32.926 32.500 0.034 0.000 1.088 103 K HN 0.409 nan 8.250 nan 0.000 0.478 104 L N 4.922 126.233 121.223 0.146 0.000 2.255 104 L HA 0.244 4.618 4.340 0.057 0.000 0.289 104 L C -0.674 176.260 176.870 0.107 0.000 1.046 104 L CA 0.185 55.104 54.840 0.131 0.000 0.816 104 L CB 0.773 42.961 42.059 0.215 0.000 1.197 104 L HN 0.580 nan 8.230 nan 0.000 0.427 105 E N 4.217 124.469 120.200 0.086 0.000 2.227 105 E HA 0.532 4.916 4.350 0.057 0.000 0.268 105 E C -1.136 175.511 176.600 0.079 0.000 0.990 105 E CA -0.814 55.645 56.400 0.099 0.000 0.856 105 E CB 1.909 31.693 29.700 0.139 0.000 1.159 105 E HN 0.533 nan 8.360 nan 0.000 0.401 106 L N 1.714 122.980 121.223 0.072 0.000 2.322 106 L HA 0.443 4.817 4.340 0.057 0.000 0.279 106 L C 0.013 176.926 176.870 0.071 0.000 1.036 106 L CA -0.617 54.245 54.840 0.037 0.000 0.807 106 L CB 1.198 43.249 42.059 -0.014 0.000 1.226 106 L HN 0.260 nan 8.230 nan 0.000 0.433 107 K N 2.126 122.542 120.400 0.027 0.000 2.138 107 K HA 0.677 5.032 4.320 0.057 0.000 0.263 107 K C -0.844 175.655 176.600 -0.169 0.000 0.965 107 K CA -0.680 55.615 56.287 0.013 0.000 0.868 107 K CB 1.700 34.229 32.500 0.049 0.000 1.083 107 K HN 0.589 nan 8.250 nan 0.000 0.443 108 R N 0.305 120.546 120.500 -0.433 0.000 2.762 108 R HA 0.548 4.922 4.340 0.057 0.000 0.271 108 R C -1.494 174.520 176.300 -0.476 0.000 1.038 108 R CA -0.990 54.826 56.100 -0.473 0.000 0.906 108 R CB 0.311 30.314 30.300 -0.497 0.000 1.259 108 R HN 0.485 nan 8.270 nan 0.000 0.457 109 A N 0.920 123.588 122.820 -0.253 0.000 2.498 109 A HA 0.220 4.574 4.320 0.057 0.000 0.239 109 A C -0.610 176.966 177.584 -0.013 0.000 1.068 109 A CA 0.045 52.029 52.037 -0.087 0.000 0.766 109 A CB -0.368 18.606 19.000 -0.044 0.000 1.003 109 A HN 0.636 nan 8.150 nan 0.000 0.497 110 D N 0.456 120.952 120.400 0.161 0.000 2.548 110 D HA 0.371 5.046 4.640 0.057 0.000 0.231 110 D C 0.221 176.635 176.300 0.190 0.000 1.142 110 D CA 2.003 56.164 54.000 0.269 0.000 0.866 110 D CB 0.470 41.390 40.800 0.200 0.000 1.190 110 D HN 0.821 nan 8.370 nan 0.000 0.469 111 A N 1.205 124.172 122.820 0.244 0.000 2.455 111 A HA 0.717 5.071 4.320 0.057 0.000 0.300 111 A C -0.616 177.099 177.584 0.219 0.000 1.040 111 A CA -0.612 51.539 52.037 0.190 0.000 0.697 111 A CB 1.546 20.645 19.000 0.165 0.000 1.265 111 A HN 0.566 nan 8.150 nan 0.000 0.407 112 A N 3.435 126.350 122.820 0.160 0.000 2.388 112 A HA 0.734 5.088 4.320 0.057 0.000 0.257 112 A C -2.167 175.524 177.584 0.178 0.000 1.095 112 A CA -1.310 50.812 52.037 0.142 0.000 0.791 112 A CB -0.341 18.713 19.000 0.089 0.000 1.029 112 A HN 0.616 nan 8.150 nan 0.000 0.489 113 P HA 0.188 nan 4.420 nan 0.000 0.272 113 P C -0.484 176.895 177.300 0.133 0.000 1.223 113 P CA 0.066 63.288 63.100 0.204 0.000 0.784 113 P CB 0.546 32.277 31.700 0.052 0.000 0.923 114 T N 1.508 116.154 114.554 0.152 0.000 2.753 114 T HA 0.304 4.689 4.350 0.057 0.000 0.297 114 T C 0.020 174.793 174.700 0.121 0.000 0.981 114 T CA -0.329 61.838 62.100 0.112 0.000 0.956 114 T CB 0.252 69.183 68.868 0.105 0.000 0.936 114 T HN 0.072 nan 8.240 nan 0.000 0.463 115 V N 3.889 123.849 119.914 0.076 0.000 2.394 115 V HA 0.531 4.685 4.120 0.057 0.000 0.282 115 V C 0.069 176.196 176.094 0.055 0.000 1.031 115 V CA -0.568 61.767 62.300 0.058 0.000 0.881 115 V CB 1.585 33.399 31.823 -0.016 0.000 0.982 115 V HN 0.921 nan 8.190 nan 0.000 0.451 116 S N 5.397 121.161 115.700 0.107 0.000 2.557 116 S HA 0.650 5.154 4.470 0.057 0.000 0.291 116 S C -0.552 173.993 174.600 -0.090 0.000 1.116 116 S CA -0.399 57.802 58.200 0.002 0.000 0.992 116 S CB 1.891 65.192 63.200 0.168 0.000 1.028 116 S HN 0.685 nan 8.310 nan 0.000 0.484 117 I N 2.646 123.060 120.570 -0.261 0.000 2.437 117 I HA 0.632 4.837 4.170 0.057 0.000 0.298 117 I C -1.779 174.054 176.117 -0.473 0.000 0.984 117 I CA -0.992 60.224 61.300 -0.141 0.000 1.214 117 I CB 0.708 38.761 38.000 0.088 0.000 1.365 117 I HN 0.550 nan 8.210 nan 0.000 0.469 118 F N 7.207 127.160 119.950 0.004 0.000 2.553 118 F HA 0.499 5.061 4.527 0.057 0.000 0.335 118 F C -2.246 173.447 175.800 -0.179 0.000 1.148 118 F CA -2.106 55.826 58.000 -0.113 0.000 0.963 118 F CB 1.132 40.062 39.000 -0.117 0.000 1.217 118 F HN 0.285 nan 8.300 nan 0.000 0.441 119 P HA 0.087 nan 4.420 nan 0.000 0.271 119 P C -2.442 174.714 177.300 -0.240 0.000 1.233 119 P CA -0.884 61.923 63.100 -0.487 0.000 0.789 119 P CB -0.141 31.042 31.700 -0.862 0.000 0.951 120 P HA -0.012 nan 4.420 nan 0.000 0.266 120 P C -0.079 177.109 177.300 -0.186 0.000 1.195 120 P CA 0.207 63.133 63.100 -0.290 0.000 0.768 120 P CB 0.148 31.557 31.700 -0.485 0.000 0.838 121 S N 1.094 116.721 115.700 -0.122 0.000 2.579 121 S HA 0.034 4.538 4.470 0.057 0.000 0.275 121 S C 1.505 176.063 174.600 -0.070 0.000 1.345 121 S CA 0.197 58.352 58.200 -0.076 0.000 1.031 121 S CB 0.008 63.175 63.200 -0.055 0.000 0.892 121 S HN 0.499 nan 8.310 nan 0.000 0.529 122 S N 1.495 117.170 115.700 -0.042 0.000 2.442 122 S HA -0.139 4.365 4.470 0.057 0.000 0.236 122 S C 1.305 175.890 174.600 -0.025 0.000 1.007 122 S CA 1.079 59.264 58.200 -0.025 0.000 0.965 122 S CB -0.678 62.517 63.200 -0.009 0.000 0.773 122 S HN 0.835 nan 8.310 nan 0.000 0.504 123 E N 1.591 121.773 120.200 -0.030 0.000 2.047 123 E HA -0.138 4.247 4.350 0.057 0.000 0.191 123 E C 2.253 178.832 176.600 -0.036 0.000 0.987 123 E CA 1.285 57.668 56.400 -0.028 0.000 0.799 123 E CB -0.336 29.348 29.700 -0.026 0.000 0.752 123 E HN 0.703 nan 8.360 nan 0.000 0.449 124 Q N 0.303 120.071 119.800 -0.054 0.000 2.135 124 Q HA -0.175 4.200 4.340 0.057 0.000 0.204 124 Q C 2.056 178.020 176.000 -0.061 0.000 0.981 124 Q CA 1.131 56.895 55.803 -0.065 0.000 0.856 124 Q CB -0.039 28.641 28.738 -0.097 0.000 0.902 124 Q HN 0.300 nan 8.270 nan 0.000 0.425 125 L N -0.454 120.733 121.223 -0.059 0.000 2.056 125 L HA -0.165 4.209 4.340 0.057 0.000 0.207 125 L C 2.444 179.308 176.870 -0.009 0.000 1.078 125 L CA 1.423 56.245 54.840 -0.031 0.000 0.749 125 L CB -0.597 41.456 42.059 -0.009 0.000 0.901 125 L HN 0.234 nan 8.230 nan 0.000 0.433 126 T N -1.118 113.430 114.554 -0.010 0.000 2.788 126 T HA -0.165 4.220 4.350 0.057 0.000 0.268 126 T C 2.133 176.829 174.700 -0.007 0.000 1.044 126 T CA 1.570 63.667 62.100 -0.005 0.000 1.139 126 T CB -0.114 68.751 68.868 -0.005 0.000 0.867 126 T HN 0.213 nan 8.240 nan 0.000 0.454 127 S N -0.267 115.424 115.700 -0.015 0.000 2.440 127 S HA 0.080 4.585 4.470 0.057 0.000 0.238 127 S C 1.924 176.516 174.600 -0.012 0.000 1.010 127 S CA 1.128 59.319 58.200 -0.016 0.000 0.972 127 S CB -0.398 62.788 63.200 -0.024 0.000 0.774 127 S HN 0.813 nan 8.310 nan 0.000 0.501 128 G N -0.042 108.751 108.800 -0.010 0.000 2.194 128 G HA2 -0.134 3.860 3.960 0.057 0.000 0.236 128 G HA3 -0.134 3.860 3.960 0.057 0.000 0.236 128 G C 0.226 175.120 174.900 -0.010 0.000 0.987 128 G CA -0.111 44.987 45.100 -0.003 0.000 0.635 128 G HN 0.849 nan 8.290 nan 0.000 0.520 129 G N -0.738 108.045 108.800 -0.029 0.000 2.552 129 G HA2 0.894 4.888 3.960 0.057 0.000 0.318 129 G HA3 0.894 4.888 3.960 0.057 0.000 0.318 129 G C -0.290 174.559 174.900 -0.085 0.000 1.240 129 G CA -0.026 45.046 45.100 -0.046 0.000 1.002 129 G HN 1.737 nan 8.290 nan 0.000 0.493 130 A N -0.116 122.633 122.820 -0.118 0.000 2.513 130 A HA 0.655 5.010 4.320 0.057 0.000 0.285 130 A C -0.564 176.882 177.584 -0.230 0.000 1.047 130 A CA -0.414 51.484 52.037 -0.232 0.000 0.864 130 A CB 0.995 19.822 19.000 -0.288 0.000 1.373 130 A HN 0.859 nan 8.150 nan 0.000 0.403 131 S N 0.815 116.367 115.700 -0.247 0.000 2.502 131 S HA 0.670 5.175 4.470 0.057 0.000 0.304 131 S C -0.335 174.130 174.600 -0.224 0.000 1.097 131 S CA -0.583 57.490 58.200 -0.212 0.000 1.045 131 S CB 1.728 64.836 63.200 -0.153 0.000 1.019 131 S HN 0.793 nan 8.310 nan 0.000 0.481 132 V N 3.374 123.154 119.914 -0.223 0.000 2.398 132 V HA 0.506 4.660 4.120 0.057 0.000 0.286 132 V C -0.254 175.836 176.094 -0.006 0.000 1.026 132 V CA -0.641 61.608 62.300 -0.086 0.000 0.868 132 V CB 1.433 33.256 31.823 -0.001 0.000 0.982 132 V HN 0.668 nan 8.190 nan 0.000 0.443 133 V N 3.797 123.786 119.914 0.126 0.000 2.513 133 V HA 0.493 4.648 4.120 0.057 0.000 0.299 133 V C -0.265 175.922 176.094 0.156 0.000 1.035 133 V CA -0.422 61.907 62.300 0.049 0.000 0.889 133 V CB 1.864 33.548 31.823 -0.231 0.000 0.988 133 V HN 1.012 nan 8.190 nan 0.000 0.440 134 c N 5.768 124.404 118.600 0.061 0.000 2.482 134 c HA 0.744 5.348 4.570 0.057 0.000 0.317 134 c C -0.981 173.010 174.090 -0.164 0.000 1.197 134 c CA -0.709 55.597 56.329 -0.038 0.000 1.432 134 c CB 0.374 42.801 42.510 -0.137 0.000 2.062 134 c HN 0.680 nan 8.230 nan 0.000 0.471 135 F N 5.686 125.753 119.950 0.195 0.000 2.436 135 F HA 0.656 5.218 4.527 0.058 0.000 0.340 135 F C -0.105 175.744 175.800 0.082 0.000 1.113 135 F CA -1.019 57.059 58.000 0.130 0.000 1.022 135 F CB 1.240 40.343 39.000 0.171 0.000 1.128 135 F HN 0.204 nan 8.300 nan 0.000 0.466 136 L N 4.761 126.138 121.223 0.257 0.000 2.337 136 L HA 0.406 4.780 4.340 0.057 0.000 0.269 136 L C -0.521 176.574 176.870 0.374 0.000 1.018 136 L CA -0.396 54.556 54.840 0.185 0.000 0.876 136 L CB 0.298 42.342 42.059 -0.025 0.000 1.236 136 L HN 0.427 nan 8.230 nan 0.000 0.436 137 N N 2.010 120.897 118.700 0.312 0.000 2.405 137 N HA 0.329 5.103 4.740 0.057 0.000 0.299 137 N C -0.090 175.562 175.510 0.236 0.000 1.075 137 N CA -0.659 52.536 53.050 0.242 0.000 0.884 137 N CB 1.130 39.696 38.487 0.132 0.000 1.194 137 N HN 0.354 nan 8.380 nan 0.000 0.491 138 N N -0.143 118.615 118.700 0.098 0.000 2.714 138 N HA -0.218 4.557 4.740 0.057 0.000 0.253 138 N C -1.155 174.432 175.510 0.127 0.000 1.024 138 N CA 0.690 53.762 53.050 0.037 0.000 0.726 138 N CB -1.501 37.011 38.487 0.041 0.000 0.908 138 N HN 0.479 nan 8.380 nan 0.000 0.542 139 F N -1.928 118.113 119.950 0.152 0.000 2.572 139 F HA 0.863 5.426 4.527 0.059 0.000 0.342 139 F C -0.169 175.804 175.800 0.288 0.000 1.064 139 F CA -1.431 56.671 58.000 0.169 0.000 1.008 139 F CB 1.159 40.232 39.000 0.121 0.000 1.303 139 F HN 0.008 nan 8.300 nan 0.000 0.492 140 Y N 1.104 121.614 120.300 0.351 0.000 2.521 140 Y HA 0.474 5.059 4.550 0.057 0.000 0.328 140 Y C -2.981 173.005 175.900 0.144 0.000 1.151 140 Y CA -2.184 56.061 58.100 0.241 0.000 1.054 140 Y CB 2.056 40.598 38.460 0.137 0.000 1.338 140 Y HN 0.551 nan 8.280 nan 0.000 0.453 141 P HA 0.206 nan 4.420 nan 0.000 0.289 141 P C 0.252 177.335 177.300 -0.362 0.000 1.299 141 P CA -0.088 62.402 63.100 -1.017 0.000 0.766 141 P CB 1.088 32.308 31.700 -0.800 0.000 1.226 142 R N -0.363 119.783 120.500 -0.589 0.000 2.091 142 R HA -0.132 4.242 4.340 0.057 0.000 0.238 142 R C -0.025 176.283 176.300 0.014 0.000 1.136 142 R CA 1.290 57.079 56.100 -0.519 0.000 0.959 142 R CB -0.839 28.796 30.300 -1.109 0.000 0.856 142 R HN 0.475 nan 8.270 nan 0.000 0.437 143 D N 0.340 120.658 120.400 -0.136 0.000 2.581 143 D HA 0.067 4.742 4.640 0.057 0.000 0.238 143 D C -0.484 175.874 176.300 0.097 0.000 1.145 143 D CA 1.103 55.108 54.000 0.007 0.000 0.866 143 D CB 0.285 41.128 40.800 0.073 0.000 1.151 143 D HN 0.202 nan 8.370 nan 0.000 0.500 144 I N 2.285 122.974 120.570 0.199 0.000 2.842 144 I HA 0.206 4.410 4.170 0.057 0.000 0.296 144 I C -1.462 174.733 176.117 0.130 0.000 1.538 144 I CA -0.674 60.668 61.300 0.070 0.000 0.994 144 I CB 1.546 39.322 38.000 -0.373 0.000 1.372 144 I HN 0.243 nan 8.210 nan 0.000 0.478 145 N N 4.226 122.949 118.700 0.038 0.000 2.319 145 N HA 0.729 5.503 4.740 0.057 0.000 0.305 145 N C -1.644 173.837 175.510 -0.048 0.000 1.103 145 N CA -0.648 52.425 53.050 0.038 0.000 0.815 145 N CB 2.535 41.045 38.487 0.037 0.000 1.288 145 N HN 0.164 nan 8.380 nan 0.000 0.493 146 V N 0.909 120.799 119.914 -0.040 0.000 2.459 146 V HA 0.422 4.576 4.120 0.057 0.000 0.295 146 V C -0.160 175.888 176.094 -0.077 0.000 1.029 146 V CA -0.774 61.451 62.300 -0.125 0.000 0.874 146 V CB 1.368 33.097 31.823 -0.156 0.000 0.985 146 V HN 0.547 nan 8.190 nan 0.000 0.438 147 K N 3.223 123.537 120.400 -0.144 0.000 2.206 147 K HA 0.459 4.813 4.320 0.057 0.000 0.264 147 K C -1.502 174.996 176.600 -0.171 0.000 0.967 147 K CA -0.400 55.845 56.287 -0.071 0.000 0.844 147 K CB 1.832 34.298 32.500 -0.057 0.000 1.099 147 K HN 0.641 nan 8.250 nan 0.000 0.441 148 W N 2.373 123.662 121.300 -0.019 0.000 2.520 148 W HA 0.362 5.056 4.660 0.057 0.000 0.323 148 W C -0.046 176.447 176.519 -0.044 0.000 1.062 148 W CA -0.557 56.778 57.345 -0.017 0.000 1.215 148 W CB 1.329 30.791 29.460 0.002 0.000 1.340 148 W HN 0.169 nan 8.180 nan 0.000 0.516 149 K N 4.131 124.635 120.400 0.173 0.000 2.507 149 K HA 0.525 4.880 4.320 0.057 0.000 0.252 149 K C -1.099 175.463 176.600 -0.063 0.000 0.943 149 K CA -0.776 55.528 56.287 0.027 0.000 0.808 149 K CB 2.015 34.496 32.500 -0.032 0.000 1.142 149 K HN 0.355 nan 8.250 nan 0.000 0.426 150 I N 2.660 123.128 120.570 -0.170 0.000 2.378 150 I HA 0.108 4.313 4.170 0.057 0.000 0.291 150 I C -0.389 175.519 176.117 -0.349 0.000 0.992 150 I CA -0.542 60.508 61.300 -0.418 0.000 1.154 150 I CB 1.441 39.144 38.000 -0.495 0.000 1.315 150 I HN 0.623 nan 8.210 nan 0.000 0.448 151 D N 5.551 125.741 120.400 -0.349 0.000 2.692 151 D HA -0.208 4.467 4.640 0.057 0.000 0.233 151 D C 1.181 177.405 176.300 -0.127 0.000 1.172 151 D CA 1.736 55.623 54.000 -0.188 0.000 0.636 151 D CB -0.961 39.789 40.800 -0.083 0.000 1.028 151 D HN 1.132 nan 8.370 nan 0.000 0.419 152 G N -1.082 107.641 108.800 -0.127 0.000 2.162 152 G HA2 -0.270 3.724 3.960 0.057 0.000 0.260 152 G HA3 -0.270 3.724 3.960 0.057 0.000 0.260 152 G C 0.275 175.133 174.900 -0.070 0.000 0.976 152 G CA 0.684 45.733 45.100 -0.084 0.000 0.655 152 G HN 1.197 nan 8.290 nan 0.000 0.533 153 S N -0.673 114.976 115.700 -0.085 0.000 2.482 153 S HA 0.682 5.186 4.470 0.057 0.000 0.303 153 S C -0.258 174.311 174.600 -0.051 0.000 1.091 153 S CA -0.469 57.694 58.200 -0.063 0.000 1.057 153 S CB 2.710 65.872 63.200 -0.063 0.000 1.031 153 S HN 0.486 nan 8.310 nan 0.000 0.485 154 E N 0.785 120.971 120.200 -0.023 0.000 2.413 154 E HA 0.185 4.569 4.350 0.057 0.000 0.263 154 E C -0.348 176.258 176.600 0.010 0.000 1.015 154 E CA -0.197 56.206 56.400 0.006 0.000 0.916 154 E CB 0.485 30.191 29.700 0.010 0.000 0.947 154 E HN 0.507 nan 8.360 nan 0.000 0.440 155 R N 2.670 123.200 120.500 0.051 0.000 2.483 155 R HA 0.154 4.528 4.340 0.057 0.000 0.303 155 R C -0.519 175.820 176.300 0.064 0.000 0.987 155 R CA -0.103 56.018 56.100 0.035 0.000 0.881 155 R CB 0.996 31.305 30.300 0.015 0.000 1.177 155 R HN 0.600 nan 8.270 nan 0.000 0.451 156 Q N 1.392 121.213 119.800 0.035 0.000 2.442 156 Q HA 0.322 4.696 4.340 0.057 0.000 0.228 156 Q C -0.237 175.772 176.000 0.015 0.000 0.902 156 Q CA 0.131 55.962 55.803 0.046 0.000 0.933 156 Q CB 0.420 29.183 28.738 0.042 0.000 1.071 156 Q HN 0.536 nan 8.270 nan 0.000 0.562 157 N N 1.055 119.753 118.700 -0.004 0.000 2.412 157 N HA 0.119 4.894 4.740 0.057 0.000 0.258 157 N C 0.482 175.963 175.510 -0.048 0.000 1.236 157 N CA 1.413 54.453 53.050 -0.017 0.000 0.882 157 N CB 0.654 39.132 38.487 -0.015 0.000 1.066 157 N HN 0.448 nan 8.380 nan 0.000 0.465 158 G N 0.272 109.047 108.800 -0.043 0.000 2.225 158 G HA2 -0.219 3.776 3.960 0.057 0.000 0.264 158 G HA3 -0.219 3.776 3.960 0.057 0.000 0.264 158 G C -0.397 174.436 174.900 -0.111 0.000 1.060 158 G CA -0.024 45.035 45.100 -0.068 0.000 0.833 158 G HN 0.459 nan 8.290 nan 0.000 0.498 159 V N 0.566 120.435 119.914 -0.074 0.000 2.459 159 V HA 0.774 4.928 4.120 0.057 0.000 0.295 159 V C 0.459 176.556 176.094 0.004 0.000 1.029 159 V CA -0.655 61.603 62.300 -0.071 0.000 0.874 159 V CB 1.801 33.631 31.823 0.011 0.000 0.985 159 V HN 0.348 nan 8.190 nan 0.000 0.438 160 L N 4.924 126.154 121.223 0.011 0.000 2.381 160 L HA 0.667 5.042 4.340 0.057 0.000 0.268 160 L C -0.655 176.253 176.870 0.064 0.000 0.997 160 L CA -0.589 54.280 54.840 0.048 0.000 0.818 160 L CB 2.386 44.463 42.059 0.031 0.000 1.310 160 L HN 0.525 nan 8.230 nan 0.000 0.416 161 N N 1.034 119.783 118.700 0.081 0.000 2.296 161 N HA 0.422 5.196 4.740 0.057 0.000 0.294 161 N C -1.375 174.172 175.510 0.062 0.000 1.033 161 N CA -0.420 52.634 53.050 0.006 0.000 0.839 161 N CB 2.384 40.842 38.487 -0.048 0.000 1.395 161 N HN 0.409 nan 8.380 nan 0.000 0.479 162 S N 1.604 117.298 115.700 -0.010 0.000 2.561 162 S HA 0.521 5.025 4.470 0.057 0.000 0.303 162 S C -1.174 173.470 174.600 0.073 0.000 1.110 162 S CA -0.709 57.565 58.200 0.123 0.000 1.034 162 S CB 0.745 64.016 63.200 0.118 0.000 1.010 162 S HN 0.377 nan 8.310 nan 0.000 0.482 163 W N 3.574 124.953 121.300 0.132 0.000 2.496 163 W HA 0.304 4.998 4.660 0.056 0.000 0.327 163 W C 0.834 177.428 176.519 0.126 0.000 1.086 163 W CA -0.649 56.788 57.345 0.152 0.000 1.222 163 W CB 1.734 31.275 29.460 0.135 0.000 1.304 163 W HN 0.746 nan 8.180 nan 0.000 0.547 164 T N -0.625 114.114 114.554 0.309 0.000 2.816 164 T HA 0.148 4.532 4.350 0.057 0.000 0.282 164 T C 0.079 174.929 174.700 0.249 0.000 0.993 164 T CA -0.647 61.575 62.100 0.202 0.000 0.994 164 T CB 1.194 70.119 68.868 0.095 0.000 1.025 164 T HN 0.158 nan 8.240 nan 0.000 0.529 165 D N 0.279 120.767 120.400 0.147 0.000 2.384 165 D HA 0.159 4.833 4.640 0.057 0.000 0.244 165 D C 0.307 176.606 176.300 -0.003 0.000 1.251 165 D CA -0.295 53.778 54.000 0.122 0.000 0.961 165 D CB 0.300 41.138 40.800 0.063 0.000 1.116 165 D HN 0.676 nan 8.370 nan 0.000 0.484 166 Q N 0.650 120.373 119.800 -0.128 0.000 2.300 166 Q HA -0.024 4.351 4.340 0.057 0.000 0.280 166 Q C -0.416 175.426 176.000 -0.263 0.000 1.033 166 Q CA -0.002 55.508 55.803 -0.489 0.000 0.903 166 Q CB 0.590 29.056 28.738 -0.453 0.000 1.195 166 Q HN 0.287 nan 8.270 nan 0.000 0.386 167 D N 2.244 122.472 120.400 -0.286 0.000 2.371 167 D HA 0.005 4.679 4.640 0.057 0.000 0.256 167 D C 0.172 176.394 176.300 -0.131 0.000 1.193 167 D CA 0.133 54.033 54.000 -0.166 0.000 0.881 167 D CB 1.167 41.873 40.800 -0.156 0.000 1.143 167 D HN 0.629 nan 8.370 nan 0.000 0.473 168 S N 3.882 119.531 115.700 -0.086 0.000 2.365 168 S HA -0.215 4.289 4.470 0.057 0.000 0.225 168 S C 1.690 176.254 174.600 -0.060 0.000 1.039 168 S CA 1.271 59.435 58.200 -0.061 0.000 1.033 168 S CB 0.075 63.253 63.200 -0.038 0.000 0.887 168 S HN 0.573 nan 8.310 nan 0.000 0.447 169 K N 1.149 121.514 120.400 -0.059 0.000 2.002 169 K HA -0.133 4.221 4.320 0.057 0.000 0.209 169 K C 1.350 177.913 176.600 -0.061 0.000 1.048 169 K CA 1.615 57.871 56.287 -0.051 0.000 0.930 169 K CB -0.182 32.292 32.500 -0.044 0.000 0.714 169 K HN 0.513 nan 8.250 nan 0.000 0.438 170 D N -2.031 118.322 120.400 -0.078 0.000 2.520 170 D HA 0.097 4.771 4.640 0.057 0.000 0.223 170 D C -0.256 175.972 176.300 -0.119 0.000 1.186 170 D CA -0.055 53.894 54.000 -0.085 0.000 0.821 170 D CB 0.610 41.371 40.800 -0.066 0.000 1.072 170 D HN -0.038 nan 8.370 nan 0.000 0.518 171 S N -0.912 114.703 115.700 -0.142 0.000 3.361 171 S HA -0.183 4.321 4.470 0.057 0.000 0.288 171 S C 0.629 175.106 174.600 -0.205 0.000 1.269 171 S CA 1.091 59.182 58.200 -0.181 0.000 0.976 171 S CB -2.754 60.342 63.200 -0.174 0.000 1.162 171 S HN 0.855 nan 8.310 nan 0.000 0.643 172 T N -1.060 113.378 114.554 -0.194 0.000 2.881 172 T HA 0.719 5.103 4.350 0.057 0.000 0.278 172 T C -0.300 174.166 174.700 -0.390 0.000 0.982 172 T CA -0.531 61.480 62.100 -0.148 0.000 0.989 172 T CB 0.916 69.733 68.868 -0.085 0.000 1.058 172 T HN 0.191 nan 8.240 nan 0.000 0.529 173 Y N -0.558 119.542 120.300 -0.333 0.000 2.509 173 Y HA 0.633 5.218 4.550 0.058 0.000 0.341 173 Y C 0.494 175.947 175.900 -0.745 0.000 1.038 173 Y CA -0.812 57.027 58.100 -0.435 0.000 1.089 173 Y CB 2.581 40.795 38.460 -0.410 0.000 1.241 173 Y HN 0.761 nan 8.280 nan 0.000 0.468 174 S N 3.030 118.640 115.700 -0.150 0.000 2.570 174 S HA 0.672 5.177 4.470 0.057 0.000 0.286 174 S C -1.260 173.434 174.600 0.156 0.000 1.099 174 S CA -0.879 57.326 58.200 0.009 0.000 0.913 174 S CB 1.814 65.026 63.200 0.020 0.000 1.085 174 S HN 0.608 nan 8.310 nan 0.000 0.480 175 M N 2.322 122.056 119.600 0.224 0.000 2.433 175 M HA 0.487 5.001 4.480 0.057 0.000 0.290 175 M C -1.498 174.818 176.300 0.027 0.000 1.173 175 M CA -0.380 54.859 55.300 -0.102 0.000 0.905 175 M CB 2.151 34.467 32.600 -0.472 0.000 1.692 175 M HN 0.677 nan 8.290 nan 0.000 0.462 176 S N 2.169 117.869 115.700 0.001 0.000 2.519 176 S HA 0.597 5.101 4.470 0.057 0.000 0.309 176 S C -1.229 173.389 174.600 0.030 0.000 1.100 176 S CA -0.353 57.943 58.200 0.160 0.000 1.059 176 S CB 1.502 64.885 63.200 0.305 0.000 1.008 176 S HN 0.688 nan 8.310 nan 0.000 0.478 177 S N 3.464 119.204 115.700 0.067 0.000 2.498 177 S HA 0.638 5.142 4.470 0.057 0.000 0.317 177 S C -0.862 173.899 174.600 0.268 0.000 1.090 177 S CA -0.441 57.867 58.200 0.181 0.000 1.089 177 S CB 0.845 64.213 63.200 0.280 0.000 0.997 177 S HN 0.775 nan 8.310 nan 0.000 0.470 178 T N 5.241 119.862 114.554 0.112 0.000 2.770 178 T HA 0.439 4.824 4.350 0.057 0.000 0.283 178 T C -0.776 173.785 174.700 -0.232 0.000 0.988 178 T CA -0.448 61.632 62.100 -0.035 0.000 0.957 178 T CB 1.038 69.878 68.868 -0.047 0.000 0.930 178 T HN 0.490 nan 8.240 nan 0.000 0.443 179 L N 4.162 125.062 121.223 -0.539 0.000 2.262 179 L HA 0.495 4.869 4.340 0.057 0.000 0.288 179 L C -0.151 176.490 176.870 -0.382 0.000 1.035 179 L CA 0.060 54.478 54.840 -0.704 0.000 0.820 179 L CB 0.781 42.009 42.059 -1.384 0.000 1.204 179 L HN 0.589 nan 8.230 nan 0.000 0.424 180 T N 6.597 121.003 114.554 -0.246 0.000 2.767 180 T HA 0.644 5.029 4.350 0.057 0.000 0.288 180 T C -0.061 174.573 174.700 -0.110 0.000 0.963 180 T CA -0.252 61.756 62.100 -0.154 0.000 1.019 180 T CB 0.617 69.422 68.868 -0.105 0.000 0.923 180 T HN 0.464 nan 8.240 nan 0.000 0.468 181 L N 1.787 122.961 121.223 -0.081 0.000 2.250 181 L HA 0.671 5.045 4.340 0.057 0.000 0.252 181 L C 0.667 177.537 176.870 -0.000 0.000 1.054 181 L CA -1.412 53.418 54.840 -0.015 0.000 0.856 181 L CB 1.899 43.988 42.059 0.050 0.000 1.443 181 L HN 0.598 nan 8.230 nan 0.000 0.427 182 T N -3.414 111.165 114.554 0.041 0.000 2.913 182 T HA 0.216 4.600 4.350 0.057 0.000 0.287 182 T C 0.722 175.472 174.700 0.083 0.000 1.008 182 T CA -0.687 61.439 62.100 0.043 0.000 1.067 182 T CB 1.933 70.829 68.868 0.047 0.000 0.996 182 T HN 0.679 nan 8.240 nan 0.000 0.513 183 K N 0.732 121.171 120.400 0.065 0.000 2.034 183 K HA -0.239 4.115 4.320 0.057 0.000 0.214 183 K C 1.521 178.212 176.600 0.151 0.000 1.051 183 K CA 2.209 58.562 56.287 0.109 0.000 0.931 183 K CB -0.365 32.175 32.500 0.067 0.000 0.715 183 K HN 0.654 nan 8.250 nan 0.000 0.446 184 D N 0.328 120.786 120.400 0.097 0.000 2.116 184 D HA -0.218 4.456 4.640 0.057 0.000 0.193 184 D C 1.840 178.199 176.300 0.099 0.000 0.998 184 D CA 1.387 55.434 54.000 0.078 0.000 0.836 184 D CB -0.166 40.663 40.800 0.050 0.000 0.951 184 D HN 0.468 nan 8.370 nan 0.000 0.449 185 E N -0.701 119.580 120.200 0.136 0.000 2.047 185 E HA -0.217 4.167 4.350 0.057 0.000 0.191 185 E C 2.195 178.978 176.600 0.305 0.000 0.987 185 E CA 0.599 57.116 56.400 0.196 0.000 0.799 185 E CB -0.217 29.596 29.700 0.188 0.000 0.752 185 E HN 0.329 nan 8.360 nan 0.000 0.449 186 Y N 1.585 121.988 120.300 0.171 0.000 2.207 186 Y HA -0.183 4.401 4.550 0.057 0.000 0.287 186 Y C 1.927 177.958 175.900 0.219 0.000 1.156 186 Y CA 1.805 60.032 58.100 0.212 0.000 1.182 186 Y CB 0.091 38.589 38.460 0.062 0.000 0.979 186 Y HN 0.049 nan 8.280 nan 0.000 0.521 187 E N 0.208 120.456 120.200 0.081 0.000 2.274 187 E HA -0.112 4.272 4.350 0.057 0.000 0.194 187 E C 2.166 178.725 176.600 -0.068 0.000 0.996 187 E CA 0.628 57.008 56.400 -0.034 0.000 0.840 187 E CB -0.236 29.491 29.700 0.044 0.000 0.772 187 E HN 0.545 nan 8.360 nan 0.000 0.491 188 R N -0.177 120.282 120.500 -0.068 0.000 2.189 188 R HA -0.022 4.352 4.340 0.057 0.000 0.218 188 R C 0.788 176.820 176.300 -0.446 0.000 1.074 188 R CA 0.757 56.704 56.100 -0.255 0.000 0.991 188 R CB 0.217 30.326 30.300 -0.317 0.000 0.883 188 R HN 0.246 nan 8.270 nan 0.000 0.457 189 H N -2.537 116.509 119.070 -0.039 0.000 2.824 189 H HA 0.188 4.778 4.556 0.057 0.000 0.345 189 H C 0.025 175.297 175.328 -0.094 0.000 1.252 189 H CA -0.614 55.375 56.048 -0.099 0.000 1.246 189 H CB 1.788 31.448 29.762 -0.171 0.000 1.908 189 H HN -0.116 nan 8.280 nan 0.000 0.601 190 N N -0.916 117.752 118.700 -0.055 0.000 2.297 190 N HA -0.066 4.708 4.740 0.057 0.000 0.247 190 N C -0.441 175.005 175.510 -0.105 0.000 1.138 190 N CA 0.113 53.155 53.050 -0.013 0.000 0.813 190 N CB 0.821 39.296 38.487 -0.021 0.000 1.496 190 N HN 0.317 nan 8.380 nan 0.000 0.480 191 S N 0.078 115.579 115.700 -0.331 0.000 2.438 191 S HA 0.410 4.914 4.470 0.057 0.000 0.293 191 S C -1.524 172.671 174.600 -0.676 0.000 1.141 191 S CA -0.425 57.567 58.200 -0.347 0.000 1.080 191 S CB -0.118 62.949 63.200 -0.222 0.000 0.978 191 S HN 0.208 nan 8.310 nan 0.000 0.479 192 Y N 2.545 122.552 120.300 -0.488 0.000 2.364 192 Y HA 0.506 5.090 4.550 0.057 0.000 0.340 192 Y C 0.551 176.284 175.900 -0.279 0.000 0.975 192 Y CA -0.669 57.180 58.100 -0.420 0.000 1.089 192 Y CB 2.443 40.475 38.460 -0.714 0.000 1.192 192 Y HN 0.498 nan 8.280 nan 0.000 0.454 193 T N 2.528 117.105 114.554 0.039 0.000 2.921 193 T HA 0.334 4.718 4.350 0.057 0.000 0.297 193 T C -1.535 173.089 174.700 -0.127 0.000 1.013 193 T CA -0.564 61.513 62.100 -0.038 0.000 0.990 193 T CB 1.120 69.944 68.868 -0.073 0.000 1.023 193 T HN 0.745 nan 8.240 nan 0.000 0.447 194 c N 4.115 122.541 118.600 -0.290 0.000 2.319 194 c HA 0.644 5.248 4.570 0.057 0.000 0.323 194 c C -0.407 173.458 174.090 -0.374 0.000 1.277 194 c CA -0.390 55.570 56.329 -0.615 0.000 1.517 194 c CB -0.383 41.697 42.510 -0.715 0.000 2.206 194 c HN 0.930 nan 8.230 nan 0.000 0.486 195 E N 3.336 123.322 120.200 -0.357 0.000 2.199 195 E HA 0.635 5.019 4.350 0.057 0.000 0.269 195 E C -0.778 175.694 176.600 -0.213 0.000 0.899 195 E CA -0.379 55.890 56.400 -0.218 0.000 0.772 195 E CB 2.043 31.652 29.700 -0.151 0.000 1.155 195 E HN 0.816 nan 8.360 nan 0.000 0.408 196 A N 2.229 124.952 122.820 -0.161 0.000 2.291 196 A HA 0.568 4.923 4.320 0.057 0.000 0.311 196 A C -0.313 177.210 177.584 -0.102 0.000 1.224 196 A CA -0.586 51.358 52.037 -0.156 0.000 0.821 196 A CB 0.757 19.655 19.000 -0.170 0.000 1.172 196 A HN 0.556 nan 8.150 nan 0.000 0.494 197 T N -1.142 113.365 114.554 -0.079 0.000 2.900 197 T HA 0.496 4.880 4.350 0.057 0.000 0.295 197 T C 0.352 175.070 174.700 0.029 0.000 1.044 197 T CA -0.411 61.673 62.100 -0.027 0.000 0.995 197 T CB 1.512 70.363 68.868 -0.029 0.000 1.072 197 T HN 0.719 nan 8.240 nan 0.000 0.473 198 H N 1.847 120.885 119.070 -0.054 0.000 2.460 198 H HA 0.327 4.918 4.556 0.058 0.000 0.297 198 H C 0.320 175.637 175.328 -0.019 0.000 1.023 198 H CA 0.093 56.119 56.048 -0.036 0.000 1.321 198 H CB 0.473 30.225 29.762 -0.016 0.000 1.455 198 H HN 0.734 nan 8.280 nan 0.000 0.539 199 K N -0.508 119.811 120.400 -0.135 0.000 2.551 199 K HA 0.236 4.591 4.320 0.057 0.000 0.269 199 K C 0.403 176.955 176.600 -0.080 0.000 0.949 199 K CA -0.151 56.028 56.287 -0.180 0.000 0.849 199 K CB 1.689 34.025 32.500 -0.273 0.000 1.411 199 K HN -0.155 nan 8.250 nan 0.000 0.432 200 T N 0.257 114.768 114.554 -0.070 0.000 2.653 200 T HA -0.292 4.092 4.350 0.057 0.000 0.267 200 T C 1.695 176.377 174.700 -0.031 0.000 1.037 200 T CA 2.501 64.575 62.100 -0.043 0.000 1.159 200 T CB -0.614 68.230 68.868 -0.039 0.000 0.859 200 T HN 0.774 nan 8.240 nan 0.000 0.449 201 S N 0.216 115.898 115.700 -0.031 0.000 2.650 201 S HA 0.147 4.651 4.470 0.057 0.000 0.219 201 S C 0.507 175.104 174.600 -0.004 0.000 0.960 201 S CA -0.345 57.845 58.200 -0.016 0.000 0.925 201 S CB -0.223 62.968 63.200 -0.014 0.000 0.775 201 S HN 0.354 nan 8.310 nan 0.000 0.525 202 T N 2.587 117.140 114.554 -0.002 0.000 2.786 202 T HA 0.410 4.794 4.350 0.057 0.000 0.283 202 T C -0.283 174.421 174.700 0.007 0.000 0.992 202 T CA -0.400 61.708 62.100 0.015 0.000 0.954 202 T CB 1.561 70.454 68.868 0.042 0.000 0.934 202 T HN 0.225 nan 8.240 nan 0.000 0.440 203 S N 5.226 120.929 115.700 0.006 0.000 2.563 203 S HA 0.109 4.613 4.470 0.057 0.000 0.294 203 S C -1.986 172.611 174.600 -0.006 0.000 1.279 203 S CA -0.696 57.503 58.200 -0.002 0.000 1.069 203 S CB -0.085 63.115 63.200 -0.000 0.000 0.828 203 S HN 0.477 nan 8.310 nan 0.000 0.497 204 P HA 0.245 nan 4.420 nan 0.000 0.271 204 P C -0.695 176.585 177.300 -0.033 0.000 1.218 204 P CA -0.358 62.723 63.100 -0.032 0.000 0.780 204 P CB 0.327 32.000 31.700 -0.044 0.000 0.901 205 I N 2.697 123.242 120.570 -0.042 0.000 2.312 205 I HA 0.142 4.347 4.170 0.057 0.000 0.291 205 I C -0.195 175.884 176.117 -0.064 0.000 1.031 205 I CA -0.071 61.206 61.300 -0.039 0.000 1.293 205 I CB 0.899 38.884 38.000 -0.026 0.000 1.403 205 I HN 0.015 nan 8.210 nan 0.000 0.484 206 V N 6.943 126.823 119.914 -0.056 0.000 2.459 206 V HA 0.591 4.745 4.120 0.057 0.000 0.295 206 V C -0.008 176.049 176.094 -0.062 0.000 1.029 206 V CA -0.838 61.419 62.300 -0.072 0.000 0.874 206 V CB 1.668 33.456 31.823 -0.058 0.000 0.985 206 V HN 0.481 nan 8.190 nan 0.000 0.438 207 K N 2.327 122.680 120.400 -0.080 0.000 2.468 207 K HA 0.740 5.095 4.320 0.057 0.000 0.252 207 K C -0.959 175.626 176.600 -0.024 0.000 0.932 207 K CA -0.411 55.848 56.287 -0.048 0.000 0.794 207 K CB 2.394 34.861 32.500 -0.055 0.000 1.241 207 K HN 0.690 nan 8.250 nan 0.000 0.428 208 S N 1.404 117.120 115.700 0.026 0.000 2.632 208 S HA 0.835 5.339 4.470 0.057 0.000 0.289 208 S C -1.245 173.469 174.600 0.190 0.000 1.115 208 S CA -0.736 57.492 58.200 0.047 0.000 0.889 208 S CB 1.139 64.336 63.200 -0.005 0.000 1.116 208 S HN 0.494 nan 8.310 nan 0.000 0.486 209 F N -0.446 119.562 119.950 0.096 0.000 2.711 209 F HA 0.678 5.239 4.527 0.057 0.000 0.313 209 F C -1.391 174.499 175.800 0.149 0.000 1.141 209 F CA -1.023 57.035 58.000 0.098 0.000 0.941 209 F CB 1.088 40.139 39.000 0.086 0.000 1.349 209 F HN 0.316 nan 8.300 nan 0.000 0.464 210 N N 1.797 120.679 118.700 0.302 0.000 2.442 210 N HA 0.273 5.047 4.740 0.057 0.000 0.274 210 N C 0.473 176.210 175.510 0.379 0.000 1.002 210 N CA -0.656 52.517 53.050 0.204 0.000 0.910 210 N CB 2.456 41.008 38.487 0.109 0.000 1.244 210 N HN 0.852 nan 8.380 nan 0.000 0.492 211 R N 2.096 122.839 120.500 0.404 0.000 2.133 211 R HA -0.170 4.204 4.340 0.057 0.000 0.247 211 R C 1.285 177.692 176.300 0.179 0.000 1.151 211 R CA 1.421 57.723 56.100 0.336 0.000 0.971 211 R CB 0.109 30.490 30.300 0.136 0.000 0.866 211 R HN 0.488 nan 8.270 nan 0.000 0.447 212 N N 0.787 119.562 118.700 0.125 0.000 2.188 212 N HA -0.129 4.645 4.740 0.057 0.000 0.184 212 N C -0.224 175.329 175.510 0.072 0.000 1.018 212 N CA 1.277 54.371 53.050 0.074 0.000 0.858 212 N CB 0.206 38.722 38.487 0.048 0.000 0.989 212 N HN 0.504 nan 8.380 nan 0.000 0.426 213 E N -0.987 119.267 120.200 0.089 0.000 2.263 213 E HA 0.424 4.808 4.350 0.057 0.000 0.264 213 E C -0.906 175.741 176.600 0.077 0.000 0.923 213 E CA -0.993 55.449 56.400 0.070 0.000 0.802 213 E CB 1.864 31.598 29.700 0.056 0.000 1.228 213 E HN -0.043 nan 8.360 nan 0.000 0.417 214 C N 0.000 119.332 119.300 0.054 0.000 2.653 214 C HA 0.000 4.494 4.460 0.057 0.000 0.325 214 C CA 0.000 59.045 59.018 0.044 0.000 1.963 214 C CB 0.000 27.758 27.740 0.031 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568