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 2fee_1_L 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 0.000 176.264 176.300 -0.060 0.000 2.045 1 D CA 0.000 53.962 54.000 -0.064 0.000 0.868 1 D CB 0.000 40.736 40.800 -0.106 0.000 0.688 2 I N 1.144 121.680 120.570 -0.056 0.000 2.996 2 I HA -0.012 4.157 4.170 -0.001 0.000 0.310 2 I C 0.343 176.428 176.117 -0.054 0.000 1.225 2 I CA 0.079 61.351 61.300 -0.046 0.000 1.442 2 I CB -0.109 37.862 38.000 -0.048 0.000 1.334 2 I HN 0.348 nan 8.210 nan 0.000 0.550 3 V N 8.216 128.111 119.914 -0.032 0.000 2.383 3 V HA 0.321 4.440 4.120 -0.001 0.000 0.275 3 V C 0.375 176.460 176.094 -0.014 0.000 1.036 3 V CA -0.515 61.771 62.300 -0.023 0.000 0.889 3 V CB 1.496 33.312 31.823 -0.011 0.000 0.985 3 V HN 0.434 nan 8.190 nan 0.000 0.459 4 L N 4.924 126.137 121.223 -0.016 0.000 2.309 4 L HA 0.643 4.982 4.340 -0.001 0.000 0.282 4 L C 0.152 177.035 176.870 0.021 0.000 1.036 4 L CA -0.083 54.752 54.840 -0.009 0.000 0.806 4 L CB 1.906 43.938 42.059 -0.045 0.000 1.220 4 L HN 0.525 nan 8.230 nan 0.000 0.429 5 T N 2.027 116.602 114.554 0.035 0.000 2.848 5 T HA 0.383 4.732 4.350 -0.001 0.000 0.285 5 T C -0.675 174.066 174.700 0.069 0.000 0.995 5 T CA -0.636 61.494 62.100 0.050 0.000 0.970 5 T CB 1.784 70.679 68.868 0.044 0.000 0.976 5 T HN 0.468 nan 8.240 nan 0.000 0.441 6 Q N 1.474 121.323 119.800 0.082 0.000 2.293 6 Q HA 0.442 4.781 4.340 -0.001 0.000 0.261 6 Q C 0.935 176.996 176.000 0.102 0.000 0.960 6 Q CA -0.472 55.398 55.803 0.111 0.000 0.882 6 Q CB 1.938 30.755 28.738 0.131 0.000 1.275 6 Q HN 0.741 nan 8.270 nan 0.000 0.445 7 S N 3.178 118.948 115.700 0.117 0.000 2.532 7 S HA -0.080 4.389 4.470 -0.001 0.000 0.254 7 S C -1.648 172.993 174.600 0.068 0.000 1.196 7 S CA 0.692 58.945 58.200 0.088 0.000 1.786 7 S CB -0.551 62.705 63.200 0.094 0.000 1.079 7 S HN 0.510 nan 8.310 nan 0.000 0.389 8 P HA 0.344 nan 4.420 nan 0.000 0.276 8 P C -0.461 176.871 177.300 0.052 0.000 1.230 8 P CA 0.093 63.221 63.100 0.047 0.000 0.776 8 P CB 0.942 32.664 31.700 0.036 0.000 0.888 9 A N 3.667 126.513 122.820 0.044 0.000 2.016 9 A HA 0.109 4.428 4.320 -0.001 0.000 0.217 9 A C 0.799 178.405 177.584 0.036 0.000 1.162 9 A CA 1.096 53.158 52.037 0.041 0.000 0.662 9 A CB -0.432 18.590 19.000 0.036 0.000 0.812 9 A HN 0.551 nan 8.150 nan 0.000 0.450 10 I N 0.190 120.781 120.570 0.035 0.000 2.571 10 I HA 0.327 4.496 4.170 -0.001 0.000 0.286 10 I C -0.580 175.559 176.117 0.037 0.000 1.134 10 I CA -0.314 61.009 61.300 0.037 0.000 1.052 10 I CB 1.918 39.937 38.000 0.032 0.000 1.237 10 I HN 0.464 nan 8.210 nan 0.000 0.435 11 M N 3.921 123.545 119.600 0.040 0.000 2.761 11 M HA 0.762 5.241 4.480 -0.001 0.000 0.305 11 M C -1.271 175.053 176.300 0.040 0.000 1.235 11 M CA -0.377 54.942 55.300 0.032 0.000 0.850 11 M CB 2.574 35.184 32.600 0.017 0.000 1.744 11 M HN 0.318 nan 8.290 nan 0.000 0.480 12 S N 1.122 116.842 115.700 0.034 0.000 2.609 12 S HA 0.779 5.248 4.470 -0.001 0.000 0.250 12 S C -1.346 173.274 174.600 0.033 0.000 1.112 12 S CA -0.612 57.617 58.200 0.049 0.000 1.102 12 S CB 1.380 64.621 63.200 0.069 0.000 1.124 12 S HN 0.922 nan 8.310 nan 0.000 0.460 13 A N 2.304 125.135 122.820 0.019 0.000 2.430 13 A HA 0.987 5.306 4.320 -0.001 0.000 0.300 13 A C -0.495 177.089 177.584 0.000 0.000 1.124 13 A CA -0.736 51.304 52.037 0.004 0.000 0.766 13 A CB 1.315 20.303 19.000 -0.021 0.000 1.328 13 A HN 0.955 nan 8.150 nan 0.000 0.424 14 A N 1.251 124.068 122.820 -0.005 0.000 2.301 14 A HA 0.748 5.067 4.320 -0.001 0.000 0.312 14 A C -2.655 174.912 177.584 -0.027 0.000 1.182 14 A CA -1.754 50.274 52.037 -0.015 0.000 0.826 14 A CB -0.130 18.868 19.000 -0.003 0.000 1.134 14 A HN 0.513 nan 8.150 nan 0.000 0.501 15 P HA 0.137 nan 4.420 nan 0.000 0.264 15 P C 1.204 178.484 177.300 -0.033 0.000 1.173 15 P CA 2.319 65.397 63.100 -0.037 0.000 0.761 15 P CB 0.535 32.214 31.700 -0.035 0.000 0.794 16 G N 1.907 110.684 108.800 -0.038 0.000 2.317 16 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.227 16 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.227 16 G C -0.050 174.825 174.900 -0.042 0.000 1.042 16 G CA -0.216 44.863 45.100 -0.035 0.000 0.623 16 G HN 0.529 nan 8.290 nan 0.000 0.509 17 D N 1.649 122.023 120.400 -0.044 0.000 2.458 17 D HA 0.364 5.003 4.640 -0.001 0.000 0.243 17 D C 0.704 176.962 176.300 -0.070 0.000 1.146 17 D CA 0.262 54.233 54.000 -0.048 0.000 0.877 17 D CB 1.109 41.883 40.800 -0.042 0.000 1.176 17 D HN 0.546 nan 8.370 nan 0.000 0.461 18 K N 1.470 121.829 120.400 -0.068 0.000 2.368 18 K HA 0.292 4.611 4.320 -0.001 0.000 0.282 18 K C -1.030 175.514 176.600 -0.093 0.000 1.035 18 K CA -0.316 55.919 56.287 -0.087 0.000 0.973 18 K CB 0.604 33.062 32.500 -0.070 0.000 0.957 18 K HN 0.108 nan 8.250 nan 0.000 0.474 19 V N 3.374 123.211 119.914 -0.129 0.000 2.789 19 V HA 0.408 4.527 4.120 -0.001 0.000 0.311 19 V C -0.955 175.050 176.094 -0.148 0.000 1.073 19 V CA -0.607 61.615 62.300 -0.130 0.000 0.921 19 V CB 2.536 34.266 31.823 -0.155 0.000 1.009 19 V HN 0.976 nan 8.190 nan 0.000 0.426 20 T N 5.928 120.414 114.554 -0.113 0.000 2.916 20 T HA 0.662 5.011 4.350 -0.001 0.000 0.298 20 T C -0.496 174.159 174.700 -0.075 0.000 1.031 20 T CA -0.544 61.492 62.100 -0.106 0.000 0.993 20 T CB 1.524 70.355 68.868 -0.062 0.000 1.045 20 T HN 0.737 nan 8.240 nan 0.000 0.454 21 M N 0.475 120.029 119.600 -0.077 0.000 2.755 21 M HA 0.858 5.337 4.480 -0.001 0.000 0.298 21 M C -1.352 175.030 176.300 0.137 0.000 1.251 21 M CA -0.746 54.567 55.300 0.022 0.000 0.817 21 M CB 2.275 34.891 32.600 0.026 0.000 1.760 21 M HN 0.414 nan 8.290 nan 0.000 0.473 22 T N 0.618 115.314 114.554 0.236 0.000 2.933 22 T HA 0.422 4.771 4.350 -0.001 0.000 0.305 22 T C -1.711 173.179 174.700 0.317 0.000 1.092 22 T CA -0.528 61.747 62.100 0.293 0.000 1.008 22 T CB 1.620 70.588 68.868 0.166 0.000 1.102 22 T HN 0.815 nan 8.240 nan 0.000 0.469 23 c N 3.510 122.313 118.600 0.337 0.000 2.294 23 c HA 0.674 5.243 4.570 -0.001 0.000 0.319 23 c C 0.207 174.400 174.090 0.171 0.000 1.164 23 c CA -0.324 56.103 56.329 0.163 0.000 1.497 23 c CB -1.427 41.042 42.510 -0.067 0.000 2.061 23 c HN 0.908 nan 8.230 nan 0.000 0.438 24 S N 3.461 119.232 115.700 0.120 0.000 2.508 24 S HA 0.809 5.278 4.470 -0.001 0.000 0.284 24 S C -0.011 174.631 174.600 0.071 0.000 1.192 24 S CA -0.397 57.863 58.200 0.099 0.000 1.070 24 S CB 1.446 64.689 63.200 0.072 0.000 1.004 24 S HN 1.032 nan 8.310 nan 0.000 0.493 25 A N 1.569 124.432 122.820 0.072 0.000 2.374 25 A HA 0.657 4.977 4.320 -0.001 0.000 0.317 25 A C 1.057 178.659 177.584 0.031 0.000 1.094 25 A CA -0.506 51.557 52.037 0.042 0.000 0.765 25 A CB 1.023 20.050 19.000 0.045 0.000 1.268 25 A HN 0.819 nan 8.150 nan 0.000 0.438 26 S N 1.103 116.811 115.700 0.013 0.000 2.368 26 S HA -0.025 4.444 4.470 -0.001 0.000 0.224 26 S C 1.019 175.625 174.600 0.011 0.000 1.029 26 S CA 1.591 59.797 58.200 0.010 0.000 0.988 26 S CB -0.368 62.833 63.200 0.002 0.000 0.838 26 S HN 0.739 nan 8.310 nan 0.000 0.462 27 S N 0.867 116.573 115.700 0.010 0.000 2.753 27 S HA 0.605 5.075 4.470 -0.001 0.000 0.302 27 S C -0.183 174.431 174.600 0.024 0.000 1.104 27 S CA -0.548 57.660 58.200 0.014 0.000 0.968 27 S CB 1.117 64.323 63.200 0.010 0.000 1.278 27 S HN 0.467 nan 8.310 nan 0.000 0.549 28 S N 1.097 116.812 115.700 0.024 0.000 2.528 28 S HA 0.502 4.972 4.470 -0.001 0.000 0.277 28 S C -0.450 174.173 174.600 0.038 0.000 1.297 28 S CA -0.643 57.579 58.200 0.036 0.000 1.052 28 S CB -0.596 62.617 63.200 0.021 0.000 0.917 28 S HN 0.739 nan 8.310 nan 0.000 0.492 29 V N 2.537 122.493 119.914 0.070 0.000 2.876 29 V HA 0.964 5.083 4.120 -0.001 0.000 0.312 29 V C -0.360 175.758 176.094 0.040 0.000 1.085 29 V CA -0.747 61.566 62.300 0.022 0.000 0.945 29 V CB 1.521 33.313 31.823 -0.051 0.000 1.017 29 V HN 0.994 nan 8.190 nan 0.000 0.428 30 S N 1.560 117.219 115.700 -0.069 0.000 2.570 30 S HA 0.783 5.253 4.470 -0.001 0.000 0.286 30 S C -0.837 173.609 174.600 -0.258 0.000 1.099 30 S CA -0.768 57.324 58.200 -0.181 0.000 0.913 30 S CB 1.008 64.012 63.200 -0.325 0.000 1.085 30 S HN 1.493 nan 8.310 nan 0.000 0.480 31 Y N 0.497 120.764 120.300 -0.054 0.000 2.942 31 Y HA -0.196 4.353 4.550 -0.001 0.000 0.149 31 Y C 0.373 176.005 175.900 -0.447 0.000 1.751 31 Y CA 0.252 58.264 58.100 -0.145 0.000 0.938 31 Y CB -1.590 36.847 38.460 -0.039 0.000 1.525 31 Y HN 0.822 nan 8.280 nan 0.000 0.350 32 I N -0.627 119.669 120.570 -0.456 0.000 2.677 32 I HA 0.676 4.845 4.170 -0.001 0.000 0.305 32 I C 0.399 176.242 176.117 -0.456 0.000 0.988 32 I CA -0.852 60.068 61.300 -0.634 0.000 1.260 32 I CB 1.243 38.789 38.000 -0.757 0.000 1.410 32 I HN 0.195 nan 8.210 nan 0.000 0.523 33 H N 1.794 120.836 119.070 -0.046 0.000 2.670 33 H HA 0.474 5.029 4.556 -0.001 0.000 0.361 33 H C -1.713 173.596 175.328 -0.032 0.000 1.169 33 H CA -0.650 55.447 56.048 0.082 0.000 1.198 33 H CB 1.421 31.276 29.762 0.154 0.000 1.700 33 H HN 0.675 nan 8.280 nan 0.000 0.542 34 W N 0.624 122.014 121.300 0.150 0.000 2.819 34 W HA 0.435 5.094 4.660 -0.001 0.000 0.337 34 W C -1.125 175.393 176.519 -0.001 0.000 1.077 34 W CA -0.551 56.929 57.345 0.226 0.000 1.226 34 W CB 1.215 30.851 29.460 0.294 0.000 1.419 34 W HN 0.366 nan 8.180 nan 0.000 0.502 35 Y N 1.190 121.864 120.300 0.622 0.000 2.409 35 Y HA 0.322 4.871 4.550 -0.001 0.000 0.343 35 Y C -0.030 176.010 175.900 0.234 0.000 0.973 35 Y CA -1.332 57.027 58.100 0.431 0.000 1.064 35 Y CB 2.143 40.827 38.460 0.373 0.000 1.207 35 Y HN 0.326 nan 8.280 nan 0.000 0.452 36 Q N 3.469 123.281 119.800 0.020 0.000 2.314 36 Q HA 0.319 4.658 4.340 -0.001 0.000 0.259 36 Q C -1.221 174.576 176.000 -0.339 0.000 0.951 36 Q CA -0.746 54.697 55.803 -0.599 0.000 0.909 36 Q CB 1.208 29.112 28.738 -1.390 0.000 1.236 36 Q HN 0.778 nan 8.270 nan 0.000 0.444 37 Q N 4.381 124.000 119.800 -0.303 0.000 2.456 37 Q HA 0.286 4.625 4.340 -0.001 0.000 0.252 37 Q C -1.054 174.823 176.000 -0.204 0.000 1.042 37 Q CA -0.443 55.283 55.803 -0.129 0.000 0.766 37 Q CB 1.001 29.796 28.738 0.095 0.000 1.196 37 Q HN 0.552 nan 8.270 nan 0.000 0.504 38 K N 0.822 121.094 120.400 -0.213 0.000 2.132 38 K HA 0.221 4.541 4.320 -0.001 0.000 0.240 38 K C -0.066 176.476 176.600 -0.096 0.000 1.036 38 K CA -0.253 55.931 56.287 -0.172 0.000 0.888 38 K CB 0.695 33.102 32.500 -0.154 0.000 1.071 38 K HN 0.439 nan 8.250 nan 0.000 0.502 39 S N 0.570 116.225 115.700 -0.075 0.000 2.546 39 S HA 0.089 4.558 4.470 -0.001 0.000 0.290 39 S C 0.718 175.295 174.600 -0.038 0.000 1.262 39 S CA 0.874 59.046 58.200 -0.045 0.000 1.083 39 S CB -0.169 63.006 63.200 -0.041 0.000 0.859 39 S HN 0.827 nan 8.310 nan 0.000 0.495 40 G N 3.416 112.200 108.800 -0.026 0.000 2.341 40 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.292 40 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.292 40 G C 0.133 175.015 174.900 -0.029 0.000 1.021 40 G CA 0.673 45.759 45.100 -0.024 0.000 0.905 40 G HN 0.787 nan 8.290 nan 0.000 0.508 41 T N -0.975 113.559 114.554 -0.034 0.000 2.916 41 T HA 0.679 5.028 4.350 -0.001 0.000 0.292 41 T C 0.667 175.349 174.700 -0.031 0.000 1.064 41 T CA 0.324 62.405 62.100 -0.032 0.000 1.011 41 T CB 1.443 70.287 68.868 -0.040 0.000 1.152 41 T HN 0.248 nan 8.240 nan 0.000 0.510 42 S N 2.688 118.375 115.700 -0.022 0.000 2.632 42 S HA 0.476 4.946 4.470 -0.001 0.000 0.267 42 S C -2.356 172.241 174.600 -0.005 0.000 1.276 42 S CA -0.825 57.360 58.200 -0.024 0.000 0.998 42 S CB 0.639 63.829 63.200 -0.017 0.000 0.953 42 S HN 0.551 nan 8.310 nan 0.000 0.547 43 P HA 0.166 nan 4.420 nan 0.000 0.267 43 P C -0.856 176.544 177.300 0.166 0.000 1.200 43 P CA 0.052 63.199 63.100 0.077 0.000 0.772 43 P CB 0.342 32.047 31.700 0.009 0.000 0.855 44 K N 2.209 122.748 120.400 0.233 0.000 2.450 44 K HA 0.271 4.590 4.320 -0.001 0.000 0.257 44 K C -0.091 176.745 176.600 0.394 0.000 0.953 44 K CA -0.877 55.578 56.287 0.281 0.000 0.844 44 K CB 1.540 34.192 32.500 0.253 0.000 1.103 44 K HN 0.317 nan 8.250 nan 0.000 0.429 45 R N 3.104 123.800 120.500 0.328 0.000 2.501 45 R HA -0.141 4.198 4.340 -0.001 0.000 0.319 45 R C 0.203 176.601 176.300 0.164 0.000 0.913 45 R CA 0.673 56.809 56.100 0.059 0.000 1.104 45 R CB 0.264 30.575 30.300 0.018 0.000 0.901 45 R HN 0.752 nan 8.270 nan 0.000 0.407 46 W N 4.795 126.011 121.300 -0.139 0.000 3.008 46 W HA 0.198 4.858 4.660 -0.001 0.000 0.273 46 W C -0.003 176.535 176.519 0.032 0.000 1.012 46 W CA 0.092 57.408 57.345 -0.048 0.000 1.885 46 W CB 0.468 29.928 29.460 -0.000 0.000 1.150 46 W HN 0.379 nan 8.180 nan 0.000 0.564 47 I N 1.188 121.939 120.570 0.302 0.000 2.433 47 I HA 0.222 4.391 4.170 -0.001 0.000 0.292 47 I C -0.865 175.500 176.117 0.413 0.000 1.001 47 I CA -1.070 60.396 61.300 0.277 0.000 1.119 47 I CB 1.736 39.900 38.000 0.273 0.000 1.289 47 I HN -0.047 nan 8.210 nan 0.000 0.438 48 Y N 2.858 123.269 120.300 0.186 0.000 2.570 48 Y HA 0.498 5.048 4.550 -0.001 0.000 0.345 48 Y C -0.339 175.754 175.900 0.323 0.000 1.014 48 Y CA -1.291 56.979 58.100 0.282 0.000 1.063 48 Y CB 1.114 39.591 38.460 0.030 0.000 1.272 48 Y HN 0.529 nan 8.280 nan 0.000 0.477 49 D N 2.543 123.213 120.400 0.451 0.000 2.735 49 D HA -0.205 4.434 4.640 -0.001 0.000 0.235 49 D C 0.703 177.110 176.300 0.178 0.000 1.175 49 D CA 1.753 55.848 54.000 0.158 0.000 0.683 49 D CB -1.277 39.416 40.800 -0.180 0.000 1.008 49 D HN 0.979 nan 8.370 nan 0.000 0.416 50 T N -2.631 112.070 114.554 0.246 0.000 12.209 50 T HA -0.350 3.999 4.350 -0.001 0.000 0.417 50 T C 1.110 175.984 174.700 0.291 0.000 1.458 50 T CA 2.860 65.153 62.100 0.321 0.000 2.409 50 T CB -1.247 67.867 68.868 0.410 0.000 2.842 50 T HN 0.744 nan 8.240 nan 0.000 0.841 51 S N -0.287 115.499 115.700 0.143 0.000 2.800 51 S HA 0.368 4.838 4.470 -0.001 0.000 0.266 51 S C -0.208 174.368 174.600 -0.041 0.000 1.029 51 S CA -0.648 57.595 58.200 0.071 0.000 1.302 51 S CB 0.659 63.907 63.200 0.080 0.000 1.212 51 S HN 0.568 nan 8.310 nan 0.000 0.683 52 K N 1.848 122.133 120.400 -0.192 0.000 2.174 52 K HA 0.515 4.834 4.320 -0.001 0.000 0.275 52 K C -0.703 175.818 176.600 -0.132 0.000 1.015 52 K CA -0.387 55.713 56.287 -0.311 0.000 0.933 52 K CB 1.049 33.040 32.500 -0.849 0.000 1.025 52 K HN 0.278 nan 8.250 nan 0.000 0.463 53 L N 2.547 123.753 121.223 -0.028 0.000 2.292 53 L HA 0.202 4.541 4.340 -0.001 0.000 0.284 53 L C 0.533 177.454 176.870 0.085 0.000 1.065 53 L CA -0.683 54.146 54.840 -0.018 0.000 0.806 53 L CB 1.193 43.188 42.059 -0.106 0.000 1.175 53 L HN 0.676 nan 8.230 nan 0.000 0.431 54 T N 1.320 115.884 114.554 0.017 0.000 2.856 54 T HA -0.085 4.264 4.350 -0.001 0.000 0.329 54 T C 0.566 175.170 174.700 -0.160 0.000 1.094 54 T CA 0.042 62.084 62.100 -0.097 0.000 1.112 54 T CB 0.644 69.397 68.868 -0.192 0.000 1.009 54 T HN 0.634 nan 8.240 nan 0.000 0.550 55 S N 0.491 116.112 115.700 -0.131 0.000 2.510 55 S HA 0.429 4.899 4.470 -0.001 0.000 0.279 55 S C 1.385 175.896 174.600 -0.148 0.000 1.284 55 S CA 0.446 58.579 58.200 -0.112 0.000 1.059 55 S CB -0.435 62.718 63.200 -0.079 0.000 0.901 55 S HN 1.164 nan 8.310 nan 0.000 0.491 56 G N 3.041 111.753 108.800 -0.146 0.000 2.194 56 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.236 56 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.236 56 G C 0.066 174.820 174.900 -0.242 0.000 0.987 56 G CA -0.031 44.984 45.100 -0.143 0.000 0.635 56 G HN 0.948 nan 8.290 nan 0.000 0.520 57 V N 4.066 123.725 119.914 -0.426 0.000 2.470 57 V HA 0.345 4.464 4.120 -0.001 0.000 0.276 57 V C -0.938 174.992 176.094 -0.274 0.000 1.040 57 V CA -1.018 60.872 62.300 -0.683 0.000 1.008 57 V CB 0.896 32.048 31.823 -1.117 0.000 0.990 57 V HN 0.274 nan 8.190 nan 0.000 0.477 58 P HA -0.046 nan 4.420 nan 0.000 0.266 58 P C 0.918 178.285 177.300 0.112 0.000 1.186 58 P CA 0.210 63.363 63.100 0.088 0.000 0.767 58 P CB 0.533 32.387 31.700 0.256 0.000 0.820 59 V N 1.263 121.219 119.914 0.069 0.000 3.510 59 V HA -0.132 3.987 4.120 -0.001 0.000 0.270 59 V C 2.222 178.360 176.094 0.074 0.000 1.201 59 V CA 1.215 63.549 62.300 0.056 0.000 1.166 59 V CB -1.446 30.389 31.823 0.019 0.000 0.825 59 V HN 0.576 nan 8.190 nan 0.000 0.484 60 R N -0.084 120.475 120.500 0.099 0.000 2.200 60 R HA -0.041 4.298 4.340 -0.001 0.000 0.234 60 R C 0.314 176.569 176.300 -0.075 0.000 1.127 60 R CA 0.891 56.993 56.100 0.004 0.000 0.989 60 R CB -0.446 29.839 30.300 -0.024 0.000 0.869 60 R HN 0.470 nan 8.270 nan 0.000 0.459 61 F N 1.653 121.606 119.950 0.006 0.000 2.394 61 F HA 0.278 4.804 4.527 -0.001 0.000 0.340 61 F C 0.515 176.285 175.800 -0.050 0.000 1.105 61 F CA -0.088 57.912 58.000 -0.000 0.000 1.124 61 F CB 1.685 40.727 39.000 0.069 0.000 1.145 61 F HN 0.124 nan 8.300 nan 0.000 0.505 62 S N 1.341 117.085 115.700 0.074 0.000 2.618 62 S HA 0.947 5.416 4.470 -0.001 0.000 0.277 62 S C -0.723 173.857 174.600 -0.034 0.000 1.138 62 S CA -0.751 57.458 58.200 0.014 0.000 0.844 62 S CB 1.859 65.049 63.200 -0.017 0.000 1.127 62 S HN 0.947 nan 8.310 nan 0.000 0.474 63 G N 0.012 108.809 108.800 -0.004 0.000 2.620 63 G HA2 0.750 4.709 3.960 -0.001 0.000 0.301 63 G HA3 0.750 4.709 3.960 -0.001 0.000 0.301 63 G C -0.729 174.229 174.900 0.096 0.000 1.347 63 G CA -0.244 44.871 45.100 0.024 0.000 0.971 63 G HN 1.678 nan 8.290 nan 0.000 0.488 64 S N -0.386 115.408 115.700 0.158 0.000 2.727 64 S HA 0.968 5.437 4.470 -0.001 0.000 0.278 64 S C 0.015 174.731 174.600 0.192 0.000 1.186 64 S CA 0.397 58.686 58.200 0.149 0.000 0.836 64 S CB 1.483 64.716 63.200 0.055 0.000 1.186 64 S HN 2.700 nan 8.310 nan 0.000 0.499 65 G N -0.187 108.601 108.800 -0.021 0.000 2.343 65 G HA2 0.503 4.463 3.960 -0.001 0.000 0.465 65 G HA3 0.503 4.463 3.960 -0.001 0.000 0.465 65 G C -0.530 173.947 174.900 -0.706 0.000 1.282 65 G CA 0.362 45.216 45.100 -0.411 0.000 0.996 65 G HN 2.655 nan 8.290 nan 0.000 0.521 66 S N -1.960 113.015 115.700 -1.208 0.000 2.710 66 S HA 0.758 5.228 4.470 -0.001 0.000 0.274 66 S C 1.219 175.545 174.600 -0.456 0.000 1.029 66 S CA 0.701 58.482 58.200 -0.698 0.000 0.864 66 S CB 0.899 63.939 63.200 -0.267 0.000 1.103 66 S HN 3.234 nan 8.310 nan 0.000 0.460 67 G N 1.878 110.598 108.800 -0.132 0.000 2.602 67 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.310 67 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.310 67 G C 0.957 175.886 174.900 0.048 0.000 1.183 67 G CA 1.769 46.849 45.100 -0.034 0.000 0.979 67 G HN 2.325 nan 8.290 nan 0.000 0.545 68 T N -1.605 112.951 114.554 0.004 0.000 3.014 68 T HA 0.515 4.865 4.350 -0.001 0.000 0.250 68 T C 1.069 175.822 174.700 0.087 0.000 1.060 68 T CA 1.369 63.506 62.100 0.063 0.000 1.040 68 T CB 0.219 69.107 68.868 0.032 0.000 0.971 68 T HN 1.841 nan 8.240 nan 0.000 0.497 69 S N 0.417 116.109 115.700 -0.013 0.000 2.519 69 S HA 0.725 5.194 4.470 -0.001 0.000 0.309 69 S C -1.554 172.984 174.600 -0.103 0.000 1.100 69 S CA -0.775 57.438 58.200 0.021 0.000 1.059 69 S CB 1.151 64.347 63.200 -0.006 0.000 1.008 69 S HN 0.291 nan 8.310 nan 0.000 0.478 70 Y N 1.253 121.622 120.300 0.115 0.000 2.576 70 Y HA 0.720 5.269 4.550 -0.001 0.000 0.346 70 Y C 0.405 176.498 175.900 0.321 0.000 1.018 70 Y CA -0.451 57.770 58.100 0.201 0.000 1.050 70 Y CB 2.592 41.180 38.460 0.214 0.000 1.280 70 Y HN 0.996 nan 8.280 nan 0.000 0.474 71 S N 1.877 117.871 115.700 0.491 0.000 2.627 71 S HA 0.832 5.301 4.470 -0.001 0.000 0.283 71 S C -1.917 172.717 174.600 0.057 0.000 1.127 71 S CA -0.842 57.547 58.200 0.314 0.000 0.863 71 S CB 1.984 65.255 63.200 0.117 0.000 1.121 71 S HN 0.782 nan 8.310 nan 0.000 0.479 72 L N 1.111 122.118 121.223 -0.360 0.000 2.410 72 L HA 0.804 5.143 4.340 -0.001 0.000 0.270 72 L C -1.270 175.378 176.870 -0.370 0.000 0.983 72 L CA 0.013 54.454 54.840 -0.664 0.000 0.822 72 L CB 2.150 43.279 42.059 -1.549 0.000 1.285 72 L HN 0.902 nan 8.230 nan 0.000 0.409 73 T N 5.513 119.910 114.554 -0.262 0.000 2.876 73 T HA 0.629 4.978 4.350 -0.001 0.000 0.289 73 T C -0.706 173.827 174.700 -0.279 0.000 1.014 73 T CA -0.300 61.669 62.100 -0.218 0.000 0.986 73 T CB 1.548 70.334 68.868 -0.138 0.000 1.021 73 T HN 0.432 nan 8.240 nan 0.000 0.458 74 I N 3.120 123.490 120.570 -0.335 0.000 2.411 74 I HA 0.369 4.539 4.170 -0.001 0.000 0.284 74 I C -0.337 175.611 176.117 -0.283 0.000 1.012 74 I CA -0.901 60.118 61.300 -0.468 0.000 1.119 74 I CB 1.460 39.076 38.000 -0.640 0.000 1.261 74 I HN 0.384 nan 8.210 nan 0.000 0.448 75 N N 4.543 123.113 118.700 -0.217 0.000 2.415 75 N HA 0.217 4.956 4.740 -0.001 0.000 0.246 75 N C -0.656 174.782 175.510 -0.119 0.000 1.078 75 N CA 0.477 53.445 53.050 -0.135 0.000 0.942 75 N CB 0.429 38.861 38.487 -0.092 0.000 1.140 75 N HN 0.609 nan 8.380 nan 0.000 0.501 76 T N 2.399 116.891 114.554 -0.104 0.000 2.553 76 T HA -0.221 4.128 4.350 -0.001 0.000 0.502 76 T C 0.228 174.860 174.700 -0.114 0.000 0.809 76 T CA 0.241 62.289 62.100 -0.086 0.000 2.657 76 T CB -0.927 67.907 68.868 -0.057 0.000 1.692 76 T HN 0.503 nan 8.240 nan 0.000 0.515 77 M N 2.618 122.142 119.600 -0.127 0.000 2.250 77 M HA 0.157 4.636 4.480 -0.001 0.000 0.325 77 M C 0.468 176.724 176.300 -0.073 0.000 1.084 77 M CA 0.776 55.992 55.300 -0.140 0.000 1.161 77 M CB 0.423 32.947 32.600 -0.126 0.000 1.481 77 M HN 0.503 nan 8.290 nan 0.000 0.449 78 E N 1.722 121.898 120.200 -0.040 0.000 2.336 78 E HA 0.418 4.767 4.350 -0.001 0.000 0.267 78 E C 0.122 176.730 176.600 0.012 0.000 0.906 78 E CA -0.344 56.055 56.400 -0.002 0.000 0.781 78 E CB 1.681 31.399 29.700 0.030 0.000 1.261 78 E HN 0.755 nan 8.360 nan 0.000 0.436 79 A N 1.419 124.238 122.820 -0.003 0.000 2.019 79 A HA -0.184 4.135 4.320 -0.001 0.000 0.219 79 A C 1.358 178.941 177.584 -0.001 0.000 1.164 79 A CA 1.587 53.612 52.037 -0.020 0.000 0.644 79 A CB -0.566 18.405 19.000 -0.049 0.000 0.805 79 A HN 0.633 nan 8.150 nan 0.000 0.449 80 E N -0.366 119.851 120.200 0.028 0.000 2.382 80 E HA -0.032 4.317 4.350 -0.001 0.000 0.190 80 E C -0.370 176.287 176.600 0.095 0.000 1.125 80 E CA 0.444 56.871 56.400 0.045 0.000 0.929 80 E CB -0.117 29.618 29.700 0.058 0.000 1.053 80 E HN 0.379 nan 8.360 nan 0.000 0.475 81 D N 1.088 121.556 120.400 0.114 0.000 2.369 81 D HA 0.118 4.757 4.640 -0.001 0.000 0.211 81 D C 0.167 176.579 176.300 0.187 0.000 1.077 81 D CA 0.017 54.148 54.000 0.218 0.000 0.842 81 D CB 0.565 41.508 40.800 0.238 0.000 0.947 81 D HN 0.315 nan 8.370 nan 0.000 0.509 82 A N 0.953 123.818 122.820 0.075 0.000 2.505 82 A HA 0.495 4.814 4.320 -0.001 0.000 0.271 82 A C 0.442 178.017 177.584 -0.016 0.000 1.112 82 A CA 0.353 52.418 52.037 0.047 0.000 0.781 82 A CB -0.128 18.864 19.000 -0.013 0.000 1.059 82 A HN 0.182 nan 8.150 nan 0.000 0.508 83 A N 2.498 125.310 122.820 -0.014 0.000 2.534 83 A HA 0.878 5.197 4.320 -0.001 0.000 0.300 83 A C -0.116 177.377 177.584 -0.151 0.000 1.223 83 A CA -0.435 51.457 52.037 -0.242 0.000 0.666 83 A CB 0.586 19.174 19.000 -0.687 0.000 1.316 83 A HN 0.773 nan 8.150 nan 0.000 0.468 84 T N 0.756 115.155 114.554 -0.259 0.000 2.824 84 T HA 0.612 4.962 4.350 -0.001 0.000 0.280 84 T C -1.510 172.936 174.700 -0.424 0.000 0.995 84 T CA 0.239 62.201 62.100 -0.229 0.000 1.009 84 T CB 0.424 69.115 68.868 -0.295 0.000 0.955 84 T HN 0.330 nan 8.240 nan 0.000 0.452 85 Y N 1.536 121.685 120.300 -0.252 0.000 2.328 85 Y HA 0.490 5.039 4.550 -0.001 0.000 0.336 85 Y C -0.435 175.416 175.900 -0.082 0.000 0.960 85 Y CA -1.331 56.731 58.100 -0.063 0.000 1.134 85 Y CB 0.817 39.356 38.460 0.132 0.000 1.166 85 Y HN 0.588 nan 8.280 nan 0.000 0.464 86 Y N 1.910 122.460 120.300 0.417 0.000 2.361 86 Y HA 0.536 5.086 4.550 -0.001 0.000 0.332 86 Y C 0.552 176.671 175.900 0.364 0.000 1.101 86 Y CA -1.181 57.123 58.100 0.340 0.000 1.137 86 Y CB 1.036 39.639 38.460 0.237 0.000 1.207 86 Y HN 0.698 nan 8.280 nan 0.000 0.463 87 c N 1.763 120.460 118.600 0.161 0.000 2.358 87 c HA 0.812 5.382 4.570 -0.001 0.000 0.354 87 c C -0.642 173.438 174.090 -0.018 0.000 1.183 87 c CA -0.693 55.433 56.329 -0.339 0.000 2.150 87 c CB 1.416 43.282 42.510 -1.073 0.000 2.361 87 c HN 0.853 nan 8.230 nan 0.000 0.535 88 Q N 1.563 121.295 119.800 -0.114 0.000 2.320 88 Q HA 0.474 4.813 4.340 -0.001 0.000 0.272 88 Q C -1.664 174.203 176.000 -0.223 0.000 1.023 88 Q CA 0.024 55.713 55.803 -0.189 0.000 0.855 88 Q CB 2.422 31.051 28.738 -0.181 0.000 1.367 88 Q HN 1.035 nan 8.270 nan 0.000 0.406 89 Q N 1.991 121.632 119.800 -0.265 0.000 2.351 89 Q HA 0.618 4.957 4.340 -0.001 0.000 0.273 89 Q C -1.052 174.930 176.000 -0.030 0.000 1.077 89 Q CA -0.492 55.199 55.803 -0.188 0.000 0.843 89 Q CB 1.649 30.269 28.738 -0.197 0.000 1.367 89 Q HN 0.670 nan 8.270 nan 0.000 0.449 90 W N 2.137 123.375 121.300 -0.103 0.000 0.665 90 W HA 0.266 4.925 4.660 -0.001 0.000 0.285 90 W C -0.233 176.302 176.519 0.027 0.000 0.823 90 W CA -0.120 57.217 57.345 -0.014 0.000 1.519 90 W CB 0.560 30.054 29.460 0.057 0.000 1.134 90 W HN 0.933 nan 8.180 nan 0.000 0.476 91 S N -0.561 115.281 115.700 0.236 0.000 2.478 91 S HA 0.201 4.670 4.470 -0.001 0.000 0.222 91 S C 0.572 175.278 174.600 0.176 0.000 1.008 91 S CA 0.436 58.735 58.200 0.165 0.000 0.928 91 S CB 0.257 63.498 63.200 0.068 0.000 0.781 91 S HN -0.025 nan 8.310 nan 0.000 0.518 92 S N 0.653 116.462 115.700 0.181 0.000 2.536 92 S HA 0.524 4.993 4.470 -0.001 0.000 0.287 92 S C -1.149 173.561 174.600 0.184 0.000 1.101 92 S CA -0.761 57.534 58.200 0.158 0.000 0.950 92 S CB 1.341 64.581 63.200 0.066 0.000 1.056 92 S HN 0.477 nan 8.310 nan 0.000 0.481 93 H N 2.897 122.025 119.070 0.096 0.000 2.505 93 H HA 0.516 5.071 4.556 -0.001 0.000 0.351 93 H C -2.141 173.163 175.328 -0.040 0.000 1.151 93 H CA -0.977 55.097 56.048 0.044 0.000 1.339 93 H CB 0.617 30.458 29.762 0.131 0.000 1.483 93 H HN 0.353 nan 8.280 nan 0.000 0.558 94 P HA 0.047 nan 4.420 nan 0.000 0.274 94 P C -0.741 176.120 177.300 -0.732 0.000 1.246 94 P CA -0.700 61.757 63.100 -1.071 0.000 0.795 94 P CB 0.683 31.906 31.700 -0.795 0.000 1.006 95 Q N 0.835 119.965 119.800 -1.117 0.000 2.540 95 Q HA 0.255 4.594 4.340 -0.001 0.000 0.256 95 Q C -0.331 175.279 176.000 -0.650 0.000 1.084 95 Q CA 0.302 55.537 55.803 -0.946 0.000 0.956 95 Q CB -0.966 26.905 28.738 -1.445 0.000 1.303 95 Q HN 0.607 nan 8.270 nan 0.000 0.509 96 T N -1.953 112.263 114.554 -0.564 0.000 2.932 96 T HA 0.683 5.032 4.350 -0.001 0.000 0.318 96 T C -0.834 173.578 174.700 -0.480 0.000 1.265 96 T CA -0.759 61.092 62.100 -0.415 0.000 1.036 96 T CB 0.559 69.285 68.868 -0.236 0.000 1.209 96 T HN 0.362 nan 8.240 nan 0.000 0.484 97 F N 0.692 120.564 119.950 -0.132 0.000 2.483 97 F HA 0.733 5.259 4.527 -0.001 0.000 0.329 97 F C 1.342 177.124 175.800 -0.029 0.000 1.064 97 F CA -0.303 57.645 58.000 -0.085 0.000 0.986 97 F CB 1.460 40.381 39.000 -0.132 0.000 1.218 97 F HN 1.022 nan 8.300 nan 0.000 0.484 98 G N 0.032 108.983 108.800 0.251 0.000 2.616 98 G HA2 0.380 4.340 3.960 -0.001 0.000 0.268 98 G HA3 0.380 4.340 3.960 -0.001 0.000 0.268 98 G C 0.958 176.010 174.900 0.254 0.000 1.213 98 G CA -0.231 44.977 45.100 0.179 0.000 0.926 98 G HN 0.900 nan 8.290 nan 0.000 0.523 99 G N -1.382 107.523 108.800 0.176 0.000 2.484 99 G HA2 0.449 4.408 3.960 -0.001 0.000 0.218 99 G HA3 0.449 4.408 3.960 -0.001 0.000 0.218 99 G C 0.977 175.989 174.900 0.187 0.000 1.130 99 G CA 0.992 46.192 45.100 0.167 0.000 0.784 99 G HN 2.024 nan 8.290 nan 0.000 0.543 100 G N -1.876 106.994 108.800 0.116 0.000 2.788 100 G HA2 0.177 4.136 3.960 -0.001 0.000 0.686 100 G HA3 0.177 4.136 3.960 -0.001 0.000 0.686 100 G C -0.597 174.276 174.900 -0.044 0.000 1.147 100 G CA -0.350 44.647 45.100 -0.173 0.000 0.755 100 G HN 0.597 nan 8.290 nan 0.000 0.634 101 T N 2.783 117.327 114.554 -0.018 0.000 2.833 101 T HA 0.445 4.794 4.350 -0.001 0.000 0.297 101 T C 0.243 174.985 174.700 0.071 0.000 1.015 101 T CA -0.611 61.526 62.100 0.062 0.000 0.963 101 T CB 1.434 70.378 68.868 0.127 0.000 0.955 101 T HN 0.626 nan 8.240 nan 0.000 0.449 102 K N 4.097 124.521 120.400 0.041 0.000 2.273 102 K HA 0.270 4.590 4.320 -0.001 0.000 0.287 102 K C -0.551 176.100 176.600 0.084 0.000 1.089 102 K CA -0.701 55.616 56.287 0.051 0.000 0.909 102 K CB 0.328 32.844 32.500 0.027 0.000 1.123 102 K HN 0.365 nan 8.250 nan 0.000 0.473 103 L N 4.400 125.707 121.223 0.139 0.000 2.290 103 L HA 0.265 4.604 4.340 -0.001 0.000 0.284 103 L C -0.686 176.238 176.870 0.091 0.000 1.078 103 L CA 0.445 55.350 54.840 0.108 0.000 0.815 103 L CB 0.895 43.027 42.059 0.122 0.000 1.162 103 L HN 0.583 nan 8.230 nan 0.000 0.435 104 E N 5.199 125.444 120.200 0.075 0.000 2.238 104 E HA 0.463 4.812 4.350 -0.001 0.000 0.267 104 E C -1.122 175.521 176.600 0.072 0.000 0.887 104 E CA -0.916 55.536 56.400 0.087 0.000 0.769 104 E CB 2.212 31.989 29.700 0.129 0.000 1.187 104 E HN 0.431 nan 8.360 nan 0.000 0.416 105 I N 2.922 123.521 120.570 0.048 0.000 2.353 105 I HA 0.261 4.430 4.170 -0.001 0.000 0.293 105 I C 0.004 176.116 176.117 -0.009 0.000 0.992 105 I CA -0.544 60.753 61.300 -0.006 0.000 1.268 105 I CB 0.629 38.587 38.000 -0.070 0.000 1.387 105 I HN 0.426 nan 8.210 nan 0.000 0.478 106 L N 7.098 128.320 121.223 -0.001 0.000 2.265 106 L HA 0.445 4.784 4.340 -0.001 0.000 0.288 106 L C 0.404 177.202 176.870 -0.119 0.000 1.058 106 L CA -0.457 54.394 54.840 0.018 0.000 0.809 106 L CB 0.534 42.644 42.059 0.084 0.000 1.179 106 L HN 0.715 nan 8.230 nan 0.000 0.429 107 R N 2.905 123.199 120.500 -0.342 0.000 2.922 107 R HA 0.889 5.228 4.340 -0.001 0.000 0.256 107 R C -0.498 175.741 176.300 -0.100 0.000 1.138 107 R CA -0.837 55.089 56.100 -0.290 0.000 0.995 107 R CB 1.058 31.104 30.300 -0.425 0.000 1.226 107 R HN 0.428 nan 8.270 nan 0.000 0.481 108 A N 0.385 123.200 122.820 -0.009 0.000 2.281 108 A HA 0.169 4.488 4.320 -0.001 0.000 0.271 108 A C -0.407 177.333 177.584 0.260 0.000 1.196 108 A CA -0.226 51.883 52.037 0.119 0.000 0.807 108 A CB -0.159 18.886 19.000 0.074 0.000 1.138 108 A HN 0.748 nan 8.150 nan 0.000 0.506 109 D N -0.474 120.079 120.400 0.256 0.000 2.339 109 D HA 0.484 5.123 4.640 -0.001 0.000 0.245 109 D C -0.226 176.238 176.300 0.274 0.000 1.115 109 D CA 1.099 55.288 54.000 0.314 0.000 0.917 109 D CB 1.285 42.215 40.800 0.218 0.000 1.192 109 D HN 0.708 nan 8.370 nan 0.000 0.428 110 A N 0.825 123.844 122.820 0.332 0.000 2.497 110 A HA 0.559 4.878 4.320 -0.001 0.000 0.280 110 A C -0.376 177.326 177.584 0.197 0.000 1.065 110 A CA -0.690 51.490 52.037 0.238 0.000 0.781 110 A CB 1.022 20.158 19.000 0.227 0.000 1.289 110 A HN 0.528 nan 8.150 nan 0.000 0.415 111 A N 4.664 127.563 122.820 0.131 0.000 2.520 111 A HA 0.600 4.919 4.320 -0.001 0.000 0.245 111 A C -2.046 175.556 177.584 0.029 0.000 1.072 111 A CA -0.788 51.284 52.037 0.059 0.000 0.761 111 A CB -0.428 18.616 19.000 0.073 0.000 1.004 111 A HN 0.569 nan 8.150 nan 0.000 0.499 112 P HA 0.171 nan 4.420 nan 0.000 0.275 112 P C -0.471 176.871 177.300 0.069 0.000 1.227 112 P CA 0.055 63.194 63.100 0.066 0.000 0.781 112 P CB 0.757 32.402 31.700 -0.092 0.000 0.906 113 T N 2.707 117.330 114.554 0.115 0.000 2.762 113 T HA 0.256 4.605 4.350 -0.001 0.000 0.303 113 T C 0.261 175.032 174.700 0.119 0.000 0.977 113 T CA -0.312 61.845 62.100 0.095 0.000 0.961 113 T CB -0.004 68.918 68.868 0.090 0.000 0.944 113 T HN 0.092 nan 8.240 nan 0.000 0.481 114 V N 3.662 123.621 119.914 0.075 0.000 2.498 114 V HA 0.476 4.596 4.120 -0.001 0.000 0.279 114 V C 0.380 176.517 176.094 0.072 0.000 1.048 114 V CA -0.470 61.870 62.300 0.067 0.000 0.967 114 V CB 1.276 33.094 31.823 -0.009 0.000 0.988 114 V HN 0.855 nan 8.190 nan 0.000 0.473 115 S N 4.660 120.437 115.700 0.129 0.000 2.614 115 S HA 0.630 5.099 4.470 -0.001 0.000 0.288 115 S C -0.690 173.857 174.600 -0.089 0.000 1.137 115 S CA -0.361 57.880 58.200 0.070 0.000 0.992 115 S CB 1.667 65.109 63.200 0.403 0.000 1.026 115 S HN 0.632 nan 8.310 nan 0.000 0.486 116 I N 2.755 123.057 120.570 -0.446 0.000 2.437 116 I HA 0.686 4.855 4.170 -0.001 0.000 0.298 116 I C -1.756 173.860 176.117 -0.834 0.000 0.984 116 I CA -0.677 60.407 61.300 -0.360 0.000 1.214 116 I CB 0.606 38.533 38.000 -0.121 0.000 1.365 116 I HN 0.552 nan 8.210 nan 0.000 0.469 117 F N 7.325 127.164 119.950 -0.185 0.000 2.659 117 F HA 0.468 4.994 4.527 -0.001 0.000 0.342 117 F C -2.335 173.196 175.800 -0.449 0.000 1.168 117 F CA -1.827 55.995 58.000 -0.297 0.000 1.003 117 F CB 1.240 40.056 39.000 -0.306 0.000 1.267 117 F HN 0.296 nan 8.300 nan 0.000 0.463 118 P HA 0.176 nan 4.420 nan 0.000 0.271 118 P C -2.527 174.496 177.300 -0.461 0.000 1.216 118 P CA -1.296 61.208 63.100 -0.993 0.000 0.771 118 P CB 0.120 31.121 31.700 -1.165 0.000 0.864 119 P HA -0.059 nan 4.420 nan 0.000 0.255 119 P C 0.312 177.491 177.300 -0.201 0.000 1.173 119 P CA 0.489 63.378 63.100 -0.352 0.000 0.780 119 P CB -0.272 31.086 31.700 -0.571 0.000 0.758 120 S N 2.277 117.893 115.700 -0.140 0.000 2.550 120 S HA -0.053 4.416 4.470 -0.001 0.000 0.285 120 S C 1.514 176.083 174.600 -0.052 0.000 1.326 120 S CA 0.400 58.553 58.200 -0.079 0.000 1.037 120 S CB 0.219 63.383 63.200 -0.061 0.000 0.838 120 S HN 0.464 nan 8.310 nan 0.000 0.519 121 S N 1.820 117.506 115.700 -0.022 0.000 2.402 121 S HA -0.139 4.330 4.470 -0.001 0.000 0.229 121 S C 1.309 175.908 174.600 -0.003 0.000 1.021 121 S CA 1.085 59.285 58.200 -0.000 0.000 0.974 121 S CB -0.723 62.484 63.200 0.011 0.000 0.800 121 S HN 0.875 nan 8.310 nan 0.000 0.484 122 E N 1.322 121.515 120.200 -0.012 0.000 2.274 122 E HA -0.023 4.327 4.350 -0.001 0.000 0.194 122 E C 2.101 178.689 176.600 -0.020 0.000 0.996 122 E CA 0.625 57.017 56.400 -0.012 0.000 0.840 122 E CB -0.224 29.467 29.700 -0.014 0.000 0.772 122 E HN 0.563 nan 8.360 nan 0.000 0.491 123 Q N 0.253 120.032 119.800 -0.035 0.000 2.369 123 Q HA -0.055 4.284 4.340 -0.001 0.000 0.206 123 Q C 1.773 177.750 176.000 -0.038 0.000 0.963 123 Q CA 0.625 56.398 55.803 -0.049 0.000 0.894 123 Q CB 0.179 28.866 28.738 -0.084 0.000 0.965 123 Q HN 0.378 nan 8.270 nan 0.000 0.475 124 L N -0.603 120.611 121.223 -0.015 0.000 2.209 124 L HA -0.056 4.283 4.340 -0.001 0.000 0.207 124 L C 1.953 178.836 176.870 0.022 0.000 1.094 124 L CA 1.024 55.876 54.840 0.021 0.000 0.790 124 L CB -0.151 41.946 42.059 0.062 0.000 0.932 124 L HN 0.080 nan 8.230 nan 0.000 0.447 125 T N -1.545 113.016 114.554 0.011 0.000 3.163 125 T HA -0.041 4.309 4.350 -0.001 0.000 0.260 125 T C 1.825 176.527 174.700 0.003 0.000 1.156 125 T CA 0.894 62.999 62.100 0.009 0.000 1.072 125 T CB -0.005 68.866 68.868 0.005 0.000 0.937 125 T HN 0.247 nan 8.240 nan 0.000 0.528 126 S N 0.112 115.810 115.700 -0.003 0.000 2.460 126 S HA 0.443 4.913 4.470 -0.001 0.000 0.226 126 S C 2.070 176.668 174.600 -0.003 0.000 1.057 126 S CA 0.458 58.653 58.200 -0.007 0.000 0.948 126 S CB 0.232 63.421 63.200 -0.018 0.000 0.822 126 S HN 0.670 nan 8.310 nan 0.000 0.512 127 G N 0.688 109.489 108.800 0.002 0.000 2.617 127 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.197 127 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.197 127 G C 0.368 175.272 174.900 0.007 0.000 1.017 127 G CA -0.237 44.869 45.100 0.010 0.000 0.713 127 G HN 0.788 nan 8.290 nan 0.000 0.481 128 G N -0.247 108.543 108.800 -0.017 0.000 2.563 128 G HA2 0.699 4.658 3.960 -0.001 0.000 0.283 128 G HA3 0.699 4.658 3.960 -0.001 0.000 0.283 128 G C 0.127 174.982 174.900 -0.075 0.000 1.309 128 G CA 0.305 45.381 45.100 -0.040 0.000 1.022 128 G HN 1.713 nan 8.290 nan 0.000 0.501 129 A N -0.213 122.519 122.820 -0.147 0.000 2.913 129 A HA 0.545 4.865 4.320 -0.001 0.000 0.284 129 A C -0.180 177.178 177.584 -0.376 0.000 1.273 129 A CA -0.424 51.417 52.037 -0.325 0.000 0.899 129 A CB 0.174 18.888 19.000 -0.477 0.000 1.444 129 A HN 0.719 nan 8.150 nan 0.000 0.586 130 S N 1.013 116.542 115.700 -0.284 0.000 2.422 130 S HA 0.409 4.878 4.470 -0.001 0.000 0.283 130 S C 0.317 174.746 174.600 -0.286 0.000 1.163 130 S CA -0.362 57.683 58.200 -0.259 0.000 1.054 130 S CB 0.985 64.079 63.200 -0.177 0.000 0.967 130 S HN 0.584 nan 8.310 nan 0.000 0.499 131 V N 4.845 124.570 119.914 -0.315 0.000 2.406 131 V HA 0.306 4.425 4.120 -0.001 0.000 0.272 131 V C 0.299 176.379 176.094 -0.023 0.000 1.043 131 V CA -0.546 61.641 62.300 -0.190 0.000 0.915 131 V CB 0.988 32.748 31.823 -0.105 0.000 0.988 131 V HN 0.635 nan 8.190 nan 0.000 0.466 132 V N 3.866 123.805 119.914 0.042 0.000 2.732 132 V HA 0.553 4.672 4.120 -0.001 0.000 0.310 132 V C -0.188 175.968 176.094 0.104 0.000 1.053 132 V CA -0.461 61.850 62.300 0.019 0.000 0.957 132 V CB 1.949 33.624 31.823 -0.245 0.000 1.018 132 V HN 1.007 nan 8.190 nan 0.000 0.452 133 c N 4.991 123.597 118.600 0.010 0.000 2.727 133 c HA 0.607 5.176 4.570 -0.001 0.000 0.369 133 c C -1.195 172.890 174.090 -0.009 0.000 1.067 133 c CA -0.768 55.552 56.329 -0.015 0.000 1.273 133 c CB -0.244 42.218 42.510 -0.079 0.000 1.778 133 c HN 0.628 nan 8.230 nan 0.000 0.467 134 F N 6.216 126.289 119.950 0.205 0.000 2.411 134 F HA 0.599 5.126 4.527 -0.001 0.000 0.350 134 F C 0.341 176.210 175.800 0.113 0.000 1.114 134 F CA -0.872 57.207 58.000 0.132 0.000 1.135 134 F CB 0.914 39.995 39.000 0.136 0.000 1.120 134 F HN 0.366 nan 8.300 nan 0.000 0.495 135 L N 3.854 125.268 121.223 0.317 0.000 2.287 135 L HA 0.515 4.855 4.340 -0.001 0.000 0.287 135 L C -0.641 176.453 176.870 0.375 0.000 1.022 135 L CA -0.492 54.520 54.840 0.287 0.000 0.814 135 L CB 0.918 43.090 42.059 0.188 0.000 1.217 135 L HN 0.537 nan 8.230 nan 0.000 0.420 136 N N 2.860 121.728 118.700 0.280 0.000 2.284 136 N HA 0.377 5.116 4.740 -0.001 0.000 0.300 136 N C -1.026 174.551 175.510 0.112 0.000 1.047 136 N CA -0.884 52.253 53.050 0.144 0.000 0.821 136 N CB 1.131 39.658 38.487 0.068 0.000 1.337 136 N HN 0.549 nan 8.380 nan 0.000 0.482 137 N N 1.511 120.188 118.700 -0.039 0.000 2.608 137 N HA -0.198 4.542 4.740 -0.001 0.000 0.273 137 N C -1.515 174.037 175.510 0.069 0.000 1.133 137 N CA 0.949 53.969 53.050 -0.049 0.000 0.726 137 N CB -1.265 37.217 38.487 -0.008 0.000 0.890 137 N HN 0.439 nan 8.380 nan 0.000 0.548 138 F N -1.039 118.969 119.950 0.098 0.000 2.546 138 F HA 0.795 5.321 4.527 -0.001 0.000 0.320 138 F C -0.422 175.564 175.800 0.310 0.000 1.076 138 F CA -1.436 56.590 58.000 0.042 0.000 0.928 138 F CB 1.338 40.178 39.000 -0.266 0.000 1.189 138 F HN 0.110 nan 8.300 nan 0.000 0.465 139 Y N 2.610 123.163 120.300 0.421 0.000 2.457 139 Y HA 0.618 5.167 4.550 -0.001 0.000 0.343 139 Y C -2.880 173.339 175.900 0.531 0.000 0.994 139 Y CA -2.418 55.964 58.100 0.470 0.000 1.031 139 Y CB 2.825 41.458 38.460 0.288 0.000 1.246 139 Y HN 0.446 nan 8.280 nan 0.000 0.449 140 P HA 0.207 nan 4.420 nan 0.000 0.289 140 P C -0.549 176.730 177.300 -0.035 0.000 1.299 140 P CA -0.264 62.352 63.100 -0.807 0.000 0.766 140 P CB 0.784 32.031 31.700 -0.755 0.000 1.226 141 K N -0.974 119.244 120.400 -0.304 0.000 2.366 141 K HA 0.054 4.373 4.320 -0.001 0.000 0.198 141 K C -0.302 176.306 176.600 0.013 0.000 1.044 141 K CA 0.843 56.922 56.287 -0.347 0.000 0.973 141 K CB -0.395 31.313 32.500 -1.320 0.000 0.767 141 K HN 0.235 nan 8.250 nan 0.000 0.475 142 D N 1.861 122.219 120.400 -0.070 0.000 2.339 142 D HA 0.166 4.805 4.640 -0.001 0.000 0.256 142 D C -0.468 175.828 176.300 -0.008 0.000 1.214 142 D CA 0.197 54.164 54.000 -0.055 0.000 0.877 142 D CB 1.231 41.960 40.800 -0.118 0.000 1.111 142 D HN 0.219 nan 8.370 nan 0.000 0.478 143 I N 1.780 122.370 120.570 0.033 0.000 2.969 143 I HA 0.231 4.400 4.170 -0.001 0.000 0.307 143 I C -1.137 174.989 176.117 0.016 0.000 1.149 143 I CA -0.824 60.438 61.300 -0.063 0.000 1.008 143 I CB 2.387 40.114 38.000 -0.455 0.000 1.232 143 I HN 0.094 nan 8.210 nan 0.000 0.435 144 N N 4.493 123.176 118.700 -0.028 0.000 2.491 144 N HA 0.299 5.038 4.740 -0.001 0.000 0.274 144 N C -1.323 174.168 175.510 -0.031 0.000 1.023 144 N CA -0.208 52.844 53.050 0.003 0.000 0.902 144 N CB 2.548 41.033 38.487 -0.003 0.000 1.267 144 N HN 0.245 nan 8.380 nan 0.000 0.503 145 V N 2.374 122.281 119.914 -0.012 0.000 2.567 145 V HA 0.409 4.528 4.120 -0.001 0.000 0.289 145 V C -0.252 175.811 176.094 -0.052 0.000 1.049 145 V CA -0.063 62.193 62.300 -0.075 0.000 0.969 145 V CB 1.161 32.949 31.823 -0.059 0.000 0.995 145 V HN 0.488 nan 8.190 nan 0.000 0.471 146 K N 5.107 125.418 120.400 -0.148 0.000 2.535 146 K HA 0.366 4.685 4.320 -0.001 0.000 0.250 146 K C -2.009 174.500 176.600 -0.151 0.000 0.948 146 K CA -0.560 55.686 56.287 -0.067 0.000 0.796 146 K CB 1.520 33.990 32.500 -0.050 0.000 1.216 146 K HN 0.723 nan 8.250 nan 0.000 0.432 147 W N 3.157 124.461 121.300 0.006 0.000 2.478 147 W HA 0.405 5.064 4.660 -0.001 0.000 0.318 147 W C -0.022 176.489 176.519 -0.015 0.000 1.062 147 W CA -0.565 56.786 57.345 0.011 0.000 1.210 147 W CB 1.494 30.968 29.460 0.023 0.000 1.325 147 W HN 0.205 nan 8.180 nan 0.000 0.496 148 K N 5.016 125.553 120.400 0.228 0.000 2.687 148 K HA 0.317 4.636 4.320 -0.001 0.000 0.197 148 K C -0.711 175.881 176.600 -0.013 0.000 1.049 148 K CA -0.469 55.862 56.287 0.073 0.000 1.030 148 K CB 0.630 33.138 32.500 0.014 0.000 1.261 148 K HN 0.402 nan 8.250 nan 0.000 0.565 149 I N 2.872 123.377 120.570 -0.108 0.000 2.581 149 I HA -0.051 4.118 4.170 -0.001 0.000 0.285 149 I C -0.014 175.928 176.117 -0.292 0.000 1.129 149 I CA 0.192 61.246 61.300 -0.410 0.000 1.397 149 I CB 0.081 37.723 38.000 -0.596 0.000 1.399 149 I HN 0.579 nan 8.210 nan 0.000 0.537 150 D N 5.888 126.118 120.400 -0.283 0.000 2.689 150 D HA -0.199 4.441 4.640 -0.001 0.000 0.237 150 D C 1.238 177.490 176.300 -0.080 0.000 1.148 150 D CA 1.353 55.274 54.000 -0.132 0.000 0.656 150 D CB -0.896 39.887 40.800 -0.028 0.000 1.050 150 D HN 1.147 nan 8.370 nan 0.000 0.426 151 G N -1.007 107.746 108.800 -0.079 0.000 2.284 151 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.261 151 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.261 151 G C 0.472 175.351 174.900 -0.034 0.000 0.997 151 G CA 0.819 45.891 45.100 -0.047 0.000 0.621 151 G HN 0.733 nan 8.290 nan 0.000 0.534 152 S N 0.171 115.847 115.700 -0.041 0.000 2.578 152 S HA 0.539 5.008 4.470 -0.001 0.000 0.283 152 S C 0.138 174.726 174.600 -0.019 0.000 1.195 152 S CA -0.234 57.951 58.200 -0.025 0.000 1.050 152 S CB 1.426 64.615 63.200 -0.019 0.000 1.012 152 S HN 0.454 nan 8.310 nan 0.000 0.511 153 E N 1.391 121.593 120.200 0.003 0.000 2.373 153 E HA 0.271 4.620 4.350 -0.001 0.000 0.267 153 E C -0.321 176.296 176.600 0.028 0.000 1.032 153 E CA -0.148 56.270 56.400 0.030 0.000 0.889 153 E CB 0.546 30.266 29.700 0.033 0.000 0.984 153 E HN 0.348 nan 8.360 nan 0.000 0.425 154 R N 2.023 122.564 120.500 0.068 0.000 2.686 154 R HA 0.250 4.589 4.340 -0.001 0.000 0.286 154 R C -0.682 175.665 176.300 0.077 0.000 0.969 154 R CA -0.150 55.975 56.100 0.043 0.000 0.898 154 R CB 1.175 31.471 30.300 -0.005 0.000 1.183 154 R HN 0.599 nan 8.270 nan 0.000 0.456 155 Q N 1.160 120.983 119.800 0.037 0.000 1.988 155 Q HA 0.267 4.607 4.340 -0.001 0.000 0.199 155 Q C -1.032 174.977 176.000 0.015 0.000 0.767 155 Q CA -0.238 55.594 55.803 0.047 0.000 0.966 155 Q CB 0.825 29.598 28.738 0.059 0.000 1.219 155 Q HN 0.576 nan 8.270 nan 0.000 0.432 156 N N -0.190 118.503 118.700 -0.011 0.000 2.421 156 N HA 0.479 5.218 4.740 -0.001 0.000 0.285 156 N C 0.352 175.831 175.510 -0.051 0.000 1.027 156 N CA 0.245 53.283 53.050 -0.019 0.000 0.918 156 N CB 1.576 40.056 38.487 -0.012 0.000 1.152 156 N HN 0.163 nan 8.380 nan 0.000 0.485 157 G N -0.015 108.758 108.800 -0.045 0.000 2.221 157 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.265 157 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.265 157 G C -0.370 174.459 174.900 -0.118 0.000 1.041 157 G CA 0.044 45.102 45.100 -0.070 0.000 0.807 157 G HN 0.465 nan 8.290 nan 0.000 0.502 158 V N 0.560 120.416 119.914 -0.096 0.000 2.481 158 V HA 0.729 4.848 4.120 -0.001 0.000 0.286 158 V C 0.630 176.705 176.094 -0.032 0.000 1.042 158 V CA -0.491 61.743 62.300 -0.110 0.000 0.928 158 V CB 1.732 33.526 31.823 -0.050 0.000 0.986 158 V HN 0.330 nan 8.190 nan 0.000 0.462 159 L N 4.820 126.024 121.223 -0.031 0.000 2.386 159 L HA 0.629 4.969 4.340 -0.001 0.000 0.271 159 L C -0.656 176.198 176.870 -0.026 0.000 0.993 159 L CA -0.629 54.206 54.840 -0.008 0.000 0.819 159 L CB 2.225 44.275 42.059 -0.015 0.000 1.294 159 L HN 0.539 nan 8.230 nan 0.000 0.414 160 N N 0.962 119.617 118.700 -0.074 0.000 2.335 160 N HA 0.648 5.387 4.740 -0.001 0.000 0.304 160 N C -1.230 174.029 175.510 -0.419 0.000 1.135 160 N CA -0.558 52.298 53.050 -0.323 0.000 0.817 160 N CB 2.281 40.467 38.487 -0.501 0.000 1.294 160 N HN 0.426 nan 8.380 nan 0.000 0.497 161 S N 0.336 115.679 115.700 -0.595 0.000 2.566 161 S HA 0.538 5.007 4.470 -0.001 0.000 0.273 161 S C -1.811 172.625 174.600 -0.273 0.000 1.157 161 S CA -0.729 57.304 58.200 -0.279 0.000 0.938 161 S CB 0.544 63.730 63.200 -0.023 0.000 1.087 161 S HN 0.395 nan 8.310 nan 0.000 0.474 162 W N 3.148 124.523 121.300 0.124 0.000 2.606 162 W HA 0.382 5.042 4.660 -0.001 0.000 0.332 162 W C 0.513 177.098 176.519 0.111 0.000 1.052 162 W CA -0.923 56.509 57.345 0.146 0.000 1.223 162 W CB 1.543 31.101 29.460 0.164 0.000 1.383 162 W HN 0.703 nan 8.180 nan 0.000 0.524 163 T N -1.326 113.404 114.554 0.292 0.000 2.849 163 T HA 0.127 4.476 4.350 -0.001 0.000 0.284 163 T C 0.227 175.061 174.700 0.223 0.000 1.004 163 T CA -0.669 61.537 62.100 0.176 0.000 1.021 163 T CB 1.612 70.511 68.868 0.052 0.000 1.013 163 T HN 0.205 nan 8.240 nan 0.000 0.527 164 D N 0.338 120.812 120.400 0.123 0.000 2.352 164 D HA 0.015 4.655 4.640 -0.001 0.000 0.238 164 D C 0.385 176.628 176.300 -0.095 0.000 1.286 164 D CA 0.052 54.102 54.000 0.084 0.000 0.923 164 D CB 0.466 41.283 40.800 0.028 0.000 1.146 164 D HN 0.602 nan 8.370 nan 0.000 0.471 165 Q N 0.921 120.580 119.800 -0.235 0.000 2.297 165 Q HA -0.020 4.320 4.340 -0.001 0.000 0.267 165 Q C -0.164 175.660 176.000 -0.293 0.000 1.006 165 Q CA -0.124 55.353 55.803 -0.544 0.000 0.896 165 Q CB 0.687 29.144 28.738 -0.468 0.000 1.186 165 Q HN 0.329 nan 8.270 nan 0.000 0.392 166 D N 1.655 121.874 120.400 -0.301 0.000 2.423 166 D HA -0.022 4.618 4.640 -0.001 0.000 0.238 166 D C -0.084 176.126 176.300 -0.149 0.000 1.142 166 D CA 0.207 54.096 54.000 -0.186 0.000 0.884 166 D CB 1.179 41.874 40.800 -0.176 0.000 1.199 166 D HN 0.559 nan 8.370 nan 0.000 0.438 167 S N 2.472 118.111 115.700 -0.102 0.000 2.496 167 S HA -0.040 4.429 4.470 -0.001 0.000 0.224 167 S C 1.321 175.887 174.600 -0.056 0.000 0.996 167 S CA 0.575 58.732 58.200 -0.072 0.000 0.927 167 S CB 0.350 63.518 63.200 -0.053 0.000 0.774 167 S HN 0.434 nan 8.310 nan 0.000 0.524 168 K N 0.984 121.346 120.400 -0.063 0.000 2.344 168 K HA 0.104 4.423 4.320 -0.001 0.000 0.200 168 K C 1.139 177.703 176.600 -0.061 0.000 1.132 168 K CA 0.993 57.252 56.287 -0.047 0.000 0.935 168 K CB 0.180 32.658 32.500 -0.036 0.000 1.089 168 K HN 0.316 nan 8.250 nan 0.000 0.496 169 D N -1.059 119.292 120.400 -0.081 0.000 2.389 169 D HA 0.037 4.676 4.640 -0.001 0.000 0.206 169 D C -0.415 175.805 176.300 -0.133 0.000 1.055 169 D CA 0.173 54.120 54.000 -0.088 0.000 0.856 169 D CB 0.239 40.997 40.800 -0.071 0.000 0.957 169 D HN -0.078 nan 8.370 nan 0.000 0.509 170 S N -0.754 114.844 115.700 -0.169 0.000 3.631 170 S HA -0.183 4.286 4.470 -0.001 0.000 0.366 170 S C 0.363 174.788 174.600 -0.291 0.000 0.993 170 S CA 0.811 58.863 58.200 -0.246 0.000 1.167 170 S CB -3.098 59.957 63.200 -0.242 0.000 0.909 170 S HN 0.848 nan 8.310 nan 0.000 0.478 171 T N -2.089 112.304 114.554 -0.268 0.000 2.926 171 T HA 0.799 5.148 4.350 -0.001 0.000 0.289 171 T C -0.504 173.959 174.700 -0.394 0.000 1.054 171 T CA -0.869 61.126 62.100 -0.175 0.000 1.015 171 T CB 1.268 70.088 68.868 -0.080 0.000 1.167 171 T HN 0.197 nan 8.240 nan 0.000 0.526 172 Y N -0.419 119.713 120.300 -0.280 0.000 2.602 172 Y HA 0.755 5.305 4.550 -0.001 0.000 0.330 172 Y C 0.574 175.981 175.900 -0.823 0.000 1.114 172 Y CA -0.913 56.922 58.100 -0.441 0.000 1.182 172 Y CB 2.365 40.602 38.460 -0.372 0.000 1.305 172 Y HN 0.814 nan 8.280 nan 0.000 0.502 173 S N 1.702 117.207 115.700 -0.326 0.000 2.556 173 S HA 0.648 5.117 4.470 -0.001 0.000 0.271 173 S C -1.417 173.234 174.600 0.084 0.000 1.135 173 S CA -0.874 57.201 58.200 -0.209 0.000 0.858 173 S CB 1.919 65.053 63.200 -0.110 0.000 1.114 173 S HN 0.611 nan 8.310 nan 0.000 0.468 174 M N 2.641 122.393 119.600 0.253 0.000 2.501 174 M HA 0.569 5.048 4.480 -0.001 0.000 0.293 174 M C -1.302 175.068 176.300 0.117 0.000 1.192 174 M CA -0.435 54.946 55.300 0.136 0.000 0.886 174 M CB 2.103 34.819 32.600 0.193 0.000 1.710 174 M HN 0.789 nan 8.290 nan 0.000 0.457 175 S N 2.069 117.770 115.700 0.002 0.000 2.536 175 S HA 0.746 5.215 4.470 -0.001 0.000 0.298 175 S C -1.131 173.470 174.600 0.002 0.000 1.083 175 S CA -0.526 57.761 58.200 0.146 0.000 0.995 175 S CB 2.089 65.418 63.200 0.215 0.000 1.058 175 S HN 0.670 nan 8.310 nan 0.000 0.488 176 S N 1.115 116.877 115.700 0.103 0.000 2.532 176 S HA 0.723 5.192 4.470 -0.001 0.000 0.299 176 S C -1.230 173.529 174.600 0.266 0.000 1.105 176 S CA -0.509 57.804 58.200 0.189 0.000 1.018 176 S CB 1.404 64.789 63.200 0.309 0.000 1.021 176 S HN 0.838 nan 8.310 nan 0.000 0.483 177 T N 4.697 119.334 114.554 0.138 0.000 3.068 177 T HA 0.267 4.616 4.350 -0.001 0.000 0.364 177 T C -0.771 173.795 174.700 -0.223 0.000 1.161 177 T CA -0.440 61.648 62.100 -0.020 0.000 1.155 177 T CB 0.517 69.361 68.868 -0.039 0.000 1.060 177 T HN 0.444 nan 8.240 nan 0.000 0.513 178 L N 4.087 124.969 121.223 -0.567 0.000 2.433 178 L HA 0.411 4.750 4.340 -0.001 0.000 0.275 178 L C -0.075 176.540 176.870 -0.424 0.000 1.128 178 L CA 0.706 55.086 54.840 -0.767 0.000 0.875 178 L CB -0.054 41.113 42.059 -1.487 0.000 1.171 178 L HN 0.514 nan 8.230 nan 0.000 0.463 179 T N 6.755 121.139 114.554 -0.283 0.000 2.779 179 T HA 0.666 5.015 4.350 -0.001 0.000 0.280 179 T C 0.016 174.636 174.700 -0.133 0.000 0.987 179 T CA -0.427 61.560 62.100 -0.189 0.000 0.966 179 T CB 1.039 69.829 68.868 -0.131 0.000 0.933 179 T HN 0.473 nan 8.240 nan 0.000 0.442 180 L N 1.394 122.557 121.223 -0.100 0.000 2.171 180 L HA 0.685 5.024 4.340 -0.001 0.000 0.253 180 L C 0.772 177.645 176.870 0.005 0.000 1.054 180 L CA -1.355 53.476 54.840 -0.014 0.000 0.927 180 L CB 1.542 43.646 42.059 0.075 0.000 1.513 180 L HN 0.614 nan 8.230 nan 0.000 0.471 181 T N -3.412 111.176 114.554 0.057 0.000 2.852 181 T HA 0.220 4.569 4.350 -0.001 0.000 0.281 181 T C 0.714 175.484 174.700 0.117 0.000 0.993 181 T CA -0.699 61.437 62.100 0.059 0.000 0.933 181 T CB 1.555 70.456 68.868 0.054 0.000 1.187 181 T HN 0.547 nan 8.240 nan 0.000 0.559 182 K N 0.328 120.791 120.400 0.104 0.000 2.026 182 K HA -0.164 4.155 4.320 -0.001 0.000 0.208 182 K C 1.555 178.263 176.600 0.181 0.000 1.048 182 K CA 1.944 58.324 56.287 0.154 0.000 0.929 182 K CB -0.286 32.272 32.500 0.096 0.000 0.713 182 K HN 0.605 nan 8.250 nan 0.000 0.439 183 D N 0.005 120.474 120.400 0.115 0.000 2.120 183 D HA -0.150 4.490 4.640 -0.001 0.000 0.202 183 D C 1.825 178.190 176.300 0.109 0.000 0.972 183 D CA 0.742 54.790 54.000 0.081 0.000 0.837 183 D CB -0.204 40.624 40.800 0.048 0.000 0.989 183 D HN 0.244 nan 8.370 nan 0.000 0.469 184 E N 0.831 121.115 120.200 0.139 0.000 2.273 184 E HA -0.236 4.113 4.350 -0.001 0.000 0.198 184 E C 1.759 178.555 176.600 0.326 0.000 1.002 184 E CA 0.957 57.469 56.400 0.187 0.000 0.828 184 E CB -0.401 29.383 29.700 0.140 0.000 0.747 184 E HN 0.511 nan 8.360 nan 0.000 0.491 185 Y N 0.027 120.441 120.300 0.190 0.000 2.396 185 Y HA 0.285 4.834 4.550 -0.001 0.000 0.292 185 Y C 1.780 177.863 175.900 0.304 0.000 1.128 185 Y CA 1.165 59.431 58.100 0.276 0.000 1.194 185 Y CB -0.126 38.402 38.460 0.113 0.000 1.124 185 Y HN -0.002 nan 8.280 nan 0.000 0.543 186 E N 0.856 120.960 120.200 -0.161 0.000 2.204 186 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 186 E C 1.314 177.833 176.600 -0.135 0.000 0.989 186 E CA 0.881 57.128 56.400 -0.254 0.000 0.824 186 E CB -0.136 29.502 29.700 -0.104 0.000 0.756 186 E HN 0.536 nan 8.360 nan 0.000 0.477 187 R N 0.630 121.088 120.500 -0.070 0.000 2.849 187 R HA 0.059 4.398 4.340 -0.001 0.000 0.238 187 R C -0.227 175.790 176.300 -0.471 0.000 1.403 187 R CA 0.322 56.305 56.100 -0.196 0.000 1.303 187 R CB -0.184 30.010 30.300 -0.178 0.000 1.191 187 R HN 0.079 nan 8.270 nan 0.000 0.533 188 H N -1.096 117.924 119.070 -0.084 0.000 3.017 188 H HA 0.140 4.696 4.556 -0.001 0.000 0.346 188 H C -0.700 174.559 175.328 -0.114 0.000 1.286 188 H CA -0.861 55.105 56.048 -0.135 0.000 1.120 188 H CB 1.879 31.493 29.762 -0.246 0.000 1.860 188 H HN 0.145 nan 8.280 nan 0.000 0.542 189 N N -0.321 118.358 118.700 -0.036 0.000 2.612 189 N HA -0.039 4.700 4.740 -0.001 0.000 0.224 189 N C -0.068 175.386 175.510 -0.093 0.000 1.051 189 N CA 0.151 53.175 53.050 -0.043 0.000 0.889 189 N CB 0.827 39.280 38.487 -0.058 0.000 1.449 189 N HN 0.276 nan 8.380 nan 0.000 0.442 190 S N -0.174 115.412 115.700 -0.191 0.000 2.499 190 S HA 0.358 4.827 4.470 -0.001 0.000 0.279 190 S C -1.574 172.766 174.600 -0.434 0.000 1.219 190 S CA -0.451 57.612 58.200 -0.230 0.000 1.062 190 S CB 0.228 63.337 63.200 -0.152 0.000 0.978 190 S HN 0.236 nan 8.310 nan 0.000 0.489 191 Y N 2.163 122.296 120.300 -0.279 0.000 2.361 191 Y HA 0.469 5.018 4.550 -0.001 0.000 0.337 191 Y C 0.655 176.573 175.900 0.029 0.000 0.965 191 Y CA -0.653 57.413 58.100 -0.057 0.000 1.091 191 Y CB 2.148 40.611 38.460 0.004 0.000 1.182 191 Y HN 0.737 nan 8.280 nan 0.000 0.450 192 T N 0.208 114.873 114.554 0.184 0.000 2.924 192 T HA 0.667 5.016 4.350 -0.001 0.000 0.291 192 T C -1.253 173.396 174.700 -0.085 0.000 1.045 192 T CA -0.709 61.426 62.100 0.059 0.000 1.015 192 T CB 1.692 70.552 68.868 -0.012 0.000 1.103 192 T HN 0.781 nan 8.240 nan 0.000 0.496 193 c N 2.475 120.909 118.600 -0.277 0.000 2.397 193 c HA 0.673 5.243 4.570 -0.001 0.000 0.325 193 c C -0.765 173.114 174.090 -0.352 0.000 1.201 193 c CA -0.324 55.636 56.329 -0.614 0.000 1.377 193 c CB 0.210 42.264 42.510 -0.760 0.000 2.038 193 c HN 1.018 nan 8.230 nan 0.000 0.457 194 E N 3.484 123.485 120.200 -0.332 0.000 2.185 194 E HA 0.583 4.932 4.350 -0.001 0.000 0.261 194 E C -0.768 175.732 176.600 -0.166 0.000 0.879 194 E CA -0.204 56.084 56.400 -0.187 0.000 0.756 194 E CB 1.922 31.546 29.700 -0.126 0.000 1.152 194 E HN 0.817 nan 8.360 nan 0.000 0.416 195 A N 3.046 125.790 122.820 -0.127 0.000 2.267 195 A HA 0.479 4.799 4.320 -0.001 0.000 0.315 195 A C -0.312 177.230 177.584 -0.070 0.000 1.297 195 A CA -0.509 51.461 52.037 -0.113 0.000 0.865 195 A CB 0.819 19.750 19.000 -0.115 0.000 1.165 195 A HN 0.435 nan 8.150 nan 0.000 0.513 196 T N 3.259 117.778 114.554 -0.058 0.000 2.771 196 T HA 0.576 4.925 4.350 -0.001 0.000 0.281 196 T C -0.662 174.039 174.700 0.001 0.000 0.982 196 T CA -0.124 61.959 62.100 -0.028 0.000 0.978 196 T CB 0.502 69.350 68.868 -0.034 0.000 0.930 196 T HN 0.718 nan 8.240 nan 0.000 0.447 197 H N 1.804 120.811 119.070 -0.105 0.000 3.038 197 H HA 0.241 4.796 4.556 -0.001 0.000 0.362 197 H C 0.835 176.124 175.328 -0.066 0.000 1.167 197 H CA -0.621 55.357 56.048 -0.117 0.000 1.197 197 H CB 1.760 31.427 29.762 -0.159 0.000 1.840 197 H HN 0.651 nan 8.280 nan 0.000 0.540 198 K N 1.306 121.355 120.400 -0.585 0.000 2.192 198 K HA -0.282 4.037 4.320 -0.001 0.000 0.214 198 K C 1.258 177.798 176.600 -0.100 0.000 1.046 198 K CA 3.025 59.093 56.287 -0.365 0.000 0.937 198 K CB -0.142 32.063 32.500 -0.491 0.000 0.734 198 K HN 0.682 nan 8.250 nan 0.000 0.473 199 T N -2.612 111.997 114.554 0.092 0.000 3.023 199 T HA 0.014 4.363 4.350 -0.001 0.000 0.266 199 T C 1.005 175.759 174.700 0.090 0.000 1.093 199 T CA 0.574 62.765 62.100 0.152 0.000 1.129 199 T CB 0.188 69.210 68.868 0.257 0.000 0.899 199 T HN 0.126 nan 8.240 nan 0.000 0.491 200 S N 0.994 116.740 115.700 0.077 0.000 2.561 200 S HA 0.440 4.909 4.470 -0.001 0.000 0.303 200 S C 1.243 175.850 174.600 0.012 0.000 1.110 200 S CA -0.224 57.999 58.200 0.038 0.000 1.034 200 S CB 1.563 64.785 63.200 0.037 0.000 1.010 200 S HN 0.434 nan 8.310 nan 0.000 0.482 201 T N 1.897 116.452 114.554 0.003 0.000 2.652 201 T HA -0.071 4.279 4.350 -0.001 0.000 0.267 201 T C 0.995 175.690 174.700 -0.009 0.000 1.039 201 T CA 1.386 63.481 62.100 -0.008 0.000 1.153 201 T CB -0.873 67.992 68.868 -0.006 0.000 0.863 201 T HN 0.821 nan 8.240 nan 0.000 0.428 202 S N 3.117 118.814 115.700 -0.005 0.000 2.411 202 S HA 0.451 4.920 4.470 -0.001 0.000 0.294 202 S C -2.806 171.788 174.600 -0.010 0.000 1.115 202 S CA -1.754 56.441 58.200 -0.008 0.000 1.071 202 S CB 0.514 63.710 63.200 -0.007 0.000 0.967 202 S HN 0.227 nan 8.310 nan 0.000 0.488 203 P HA -0.037 nan 4.420 nan 0.000 0.259 203 P C -0.146 177.135 177.300 -0.031 0.000 1.155 203 P CA 0.285 63.369 63.100 -0.027 0.000 0.759 203 P CB 0.117 31.796 31.700 -0.036 0.000 0.753 204 I N 3.855 124.406 120.570 -0.033 0.000 2.494 204 I HA 0.024 4.193 4.170 -0.001 0.000 0.289 204 I C 1.018 177.099 176.117 -0.059 0.000 1.106 204 I CA -0.277 61.002 61.300 -0.037 0.000 1.369 204 I CB 0.203 38.185 38.000 -0.030 0.000 1.410 204 I HN 0.133 nan 8.210 nan 0.000 0.523 205 V N 4.819 124.701 119.914 -0.053 0.000 2.483 205 V HA 0.624 4.743 4.120 -0.001 0.000 0.295 205 V C -0.354 175.705 176.094 -0.060 0.000 1.035 205 V CA -0.664 61.596 62.300 -0.067 0.000 0.896 205 V CB 1.884 33.675 31.823 -0.054 0.000 0.986 205 V HN 0.595 nan 8.190 nan 0.000 0.447 206 K N 3.263 123.616 120.400 -0.078 0.000 2.468 206 K HA 0.731 5.051 4.320 -0.001 0.000 0.252 206 K C -1.028 175.553 176.600 -0.031 0.000 0.932 206 K CA -0.265 55.988 56.287 -0.057 0.000 0.794 206 K CB 2.455 34.911 32.500 -0.074 0.000 1.241 206 K HN 1.110 nan 8.250 nan 0.000 0.428 207 S N 1.266 116.977 115.700 0.019 0.000 2.541 207 S HA 0.718 5.187 4.470 -0.001 0.000 0.271 207 S C -0.877 173.819 174.600 0.160 0.000 1.133 207 S CA -1.042 57.208 58.200 0.084 0.000 0.876 207 S CB 1.166 64.383 63.200 0.029 0.000 1.105 207 S HN 0.515 nan 8.310 nan 0.000 0.470 208 F N 0.104 120.102 119.950 0.081 0.000 2.563 208 F HA 0.850 5.376 4.527 -0.001 0.000 0.316 208 F C -1.252 174.640 175.800 0.153 0.000 1.076 208 F CA -0.864 57.183 58.000 0.079 0.000 0.921 208 F CB 1.489 40.516 39.000 0.046 0.000 1.209 208 F HN 0.467 nan 8.300 nan 0.000 0.462 209 N N 3.511 122.198 118.700 -0.022 0.000 2.407 209 N HA 0.367 5.106 4.740 -0.001 0.000 0.277 209 N C 0.334 175.897 175.510 0.089 0.000 0.995 209 N CA -0.757 52.236 53.050 -0.095 0.000 0.903 209 N CB 2.097 40.569 38.487 -0.025 0.000 1.218 209 N HN 0.719 nan 8.380 nan 0.000 0.487 210 R N 1.201 121.741 120.500 0.066 0.000 2.082 210 R HA -0.028 4.311 4.340 -0.001 0.000 0.234 210 R C 1.026 177.391 176.300 0.109 0.000 1.136 210 R CA 1.472 57.687 56.100 0.191 0.000 0.935 210 R CB -0.293 30.075 30.300 0.113 0.000 0.842 210 R HN 0.580 nan 8.270 nan 0.000 0.430 211 A N 0.000 122.848 122.820 0.047 0.000 2.254 211 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 211 A CA 0.000 52.056 52.037 0.032 0.000 0.836 211 A CB 0.000 19.004 19.000 0.006 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486