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 2qgn_1_A DATA FIRST_RESID 2 DATA SEQUENCE KEKLVAIVGP TAVGKTKTSV XLAKRLNGEV ISGDSXQVYR GXDIGTAKIT DATA SEQUENCE AEEXDGVPHH LIDIKDPSES FSVADFQDLA TPLITEIHER GRLPFLVGGT DATA SEQUENCE GLYVNAVIHQ FNLGXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXETPSPYN LVXIGLTXER DATA SEQUENCE DVLYDRINRR VDQXVEEGLI DEAKKLYDRG IRDCQSVQAI GYKEXYDYLD DATA SEQUENCE GNVTLEEAID TLKRNSRRYA KRQLTWFRNK ANVTWFDXTD VDFDKKIXEI DATA SEQUENCE HNFIAGKLEE KSK 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.679 176.600 0.132 0.000 0.988 2 K CA 0.000 56.454 56.287 0.278 0.000 0.838 2 K CB 0.000 32.599 32.500 0.165 0.000 1.064 3 E N 2.054 122.284 120.200 0.049 0.000 2.098 3 E HA 0.228 4.614 4.350 0.060 0.000 0.196 3 E C -0.370 176.325 176.600 0.159 0.000 0.955 3 E CA 0.610 57.003 56.400 -0.011 0.000 0.936 3 E CB 0.410 30.009 29.700 -0.169 0.000 1.054 3 E HN 0.299 nan 8.360 nan 0.000 0.482 4 K N 0.149 120.617 120.400 0.114 0.000 2.202 4 K HA 0.405 4.761 4.320 0.060 0.000 0.264 4 K C -0.876 175.860 176.600 0.228 0.000 1.010 4 K CA -0.388 56.000 56.287 0.169 0.000 0.940 4 K CB 0.992 33.565 32.500 0.122 0.000 0.983 4 K HN 0.169 nan 8.250 nan 0.000 0.475 5 L N 0.716 121.947 121.223 0.012 0.000 2.643 5 L HA 0.288 4.664 4.340 0.060 0.000 0.256 5 L C -1.893 174.828 176.870 -0.248 0.000 0.931 5 L CA -0.581 54.163 54.840 -0.160 0.000 0.895 5 L CB 1.920 43.833 42.059 -0.244 0.000 1.430 5 L HN 0.367 nan 8.230 nan 0.000 0.419 6 V N 3.005 122.672 119.914 -0.412 0.000 2.628 6 V HA 0.994 5.150 4.120 0.060 0.000 0.306 6 V C -0.084 175.813 176.094 -0.329 0.000 1.045 6 V CA -0.012 62.019 62.300 -0.449 0.000 0.905 6 V CB 1.576 32.869 31.823 -0.883 0.000 0.997 6 V HN 1.067 nan 8.190 nan 0.000 0.436 7 A N 5.335 128.036 122.820 -0.199 0.000 2.356 7 A HA 0.905 5.261 4.320 0.060 0.000 0.310 7 A C -0.983 176.535 177.584 -0.110 0.000 1.075 7 A CA -0.489 51.466 52.037 -0.137 0.000 0.746 7 A CB 1.039 19.954 19.000 -0.142 0.000 1.221 7 A HN 0.753 nan 8.150 nan 0.000 0.443 8 I N 3.603 124.129 120.570 -0.073 0.000 2.390 8 I HA 0.445 4.651 4.170 0.060 0.000 0.283 8 I C -0.186 175.831 176.117 -0.167 0.000 1.016 8 I CA -0.818 60.436 61.300 -0.077 0.000 1.151 8 I CB 1.550 39.571 38.000 0.035 0.000 1.293 8 I HN 0.537 nan 8.210 nan 0.000 0.458 9 V N 2.642 122.356 119.914 -0.334 0.000 3.019 9 V HA 1.126 5.282 4.120 0.060 0.000 0.317 9 V C 0.119 176.001 176.094 -0.353 0.000 1.094 9 V CA -0.539 61.445 62.300 -0.527 0.000 1.000 9 V CB 1.614 32.672 31.823 -1.276 0.000 1.060 9 V HN 0.943 nan 8.190 nan 0.000 0.443 10 G N 0.866 109.548 108.800 -0.196 0.000 2.345 10 G HA2 0.393 4.389 3.960 0.060 0.000 0.310 10 G HA3 0.393 4.389 3.960 0.060 0.000 0.310 10 G C -3.418 171.579 174.900 0.161 0.000 1.476 10 G CA -0.193 44.966 45.100 0.099 0.000 0.978 10 G HN 0.829 nan 8.290 nan 0.000 0.656 11 P HA 0.301 nan 4.420 nan 0.000 0.272 11 P C 0.808 178.194 177.300 0.144 0.000 1.254 11 P CA 0.245 63.438 63.100 0.155 0.000 0.795 11 P CB 0.203 31.992 31.700 0.149 0.000 1.022 12 T N -4.518 110.128 114.554 0.153 0.000 2.898 12 T HA 0.393 4.779 4.350 0.060 0.000 0.301 12 T C 0.932 175.704 174.700 0.120 0.000 1.049 12 T CA 0.236 62.416 62.100 0.134 0.000 1.095 12 T CB -0.157 68.796 68.868 0.143 0.000 0.976 12 T HN 0.699 nan 8.240 nan 0.000 0.539 13 A N 0.803 123.681 122.820 0.098 0.000 2.899 13 A HA -0.175 4.181 4.320 0.060 0.000 0.257 13 A C 1.382 179.028 177.584 0.103 0.000 1.335 13 A CA 1.251 53.341 52.037 0.088 0.000 0.924 13 A CB -2.728 16.324 19.000 0.087 0.000 1.105 13 A HN 2.120 nan 8.150 nan 0.000 0.765 14 V N -3.998 115.987 119.914 0.118 0.000 3.506 14 V HA 0.572 4.728 4.120 0.060 0.000 0.263 14 V C 1.747 177.948 176.094 0.179 0.000 1.203 14 V CA 1.354 63.737 62.300 0.139 0.000 1.133 14 V CB 0.005 31.914 31.823 0.143 0.000 0.802 14 V HN 2.478 nan 8.190 nan 0.000 0.459 15 G N 0.366 109.263 108.800 0.162 0.000 2.143 15 G HA2 -0.227 3.769 3.960 0.060 0.000 0.175 15 G HA3 -0.227 3.769 3.960 0.060 0.000 0.175 15 G C 0.541 175.553 174.900 0.186 0.000 1.004 15 G CA 0.343 45.570 45.100 0.212 0.000 0.671 15 G HN 0.474 nan 8.290 nan 0.000 0.512 16 K N -0.114 120.361 120.400 0.126 0.000 2.001 16 K HA -0.085 4.271 4.320 0.060 0.000 0.214 16 K C 2.725 179.379 176.600 0.090 0.000 1.050 16 K CA 2.347 58.693 56.287 0.098 0.000 0.934 16 K CB -0.328 32.215 32.500 0.071 0.000 0.718 16 K HN 0.349 nan 8.250 nan 0.000 0.443 17 T N 0.883 115.481 114.554 0.073 0.000 2.652 17 T HA -0.202 4.184 4.350 0.060 0.000 0.267 17 T C 1.760 176.484 174.700 0.040 0.000 1.039 17 T CA 1.600 63.736 62.100 0.060 0.000 1.153 17 T CB -0.160 68.729 68.868 0.036 0.000 0.863 17 T HN 0.280 nan 8.240 nan 0.000 0.428 18 K N 0.625 121.037 120.400 0.020 0.000 1.991 18 K HA -0.187 4.169 4.320 0.060 0.000 0.212 18 K C 2.577 179.223 176.600 0.076 0.000 1.049 18 K CA 2.042 58.312 56.287 -0.029 0.000 0.932 18 K CB -0.500 31.872 32.500 -0.212 0.000 0.717 18 K HN 0.519 nan 8.250 nan 0.000 0.441 19 T N -1.327 113.363 114.554 0.227 0.000 2.759 19 T HA -0.151 4.235 4.350 0.060 0.000 0.269 19 T C 2.157 176.895 174.700 0.064 0.000 1.042 19 T CA 1.793 64.025 62.100 0.221 0.000 1.140 19 T CB -0.496 68.488 68.868 0.192 0.000 0.864 19 T HN 0.221 nan 8.240 nan 0.000 0.455 20 S N 1.040 116.762 115.700 0.038 0.000 2.351 20 S HA -0.034 4.472 4.470 0.060 0.000 0.220 20 S C 1.317 175.807 174.600 -0.183 0.000 1.035 20 S CA 1.045 59.214 58.200 -0.052 0.000 1.031 20 S CB -1.026 62.176 63.200 0.004 0.000 0.928 20 S HN 0.734 nan 8.310 nan 0.000 0.433 24 A N 1.049 123.509 122.820 -0.599 0.000 1.883 24 A HA -0.212 4.144 4.320 0.060 0.000 0.217 24 A C 1.972 179.408 177.584 -0.247 0.000 1.186 24 A CA 2.227 53.921 52.037 -0.571 0.000 0.624 24 A CB -0.350 18.321 19.000 -0.549 0.000 0.822 24 A HN 0.406 nan 8.150 nan 0.000 0.444 25 K N -0.855 119.431 120.400 -0.190 0.000 2.209 25 K HA -0.082 4.274 4.320 0.060 0.000 0.204 25 K C 2.070 178.606 176.600 -0.107 0.000 1.048 25 K CA 1.366 57.585 56.287 -0.113 0.000 0.940 25 K CB -0.105 32.344 32.500 -0.085 0.000 0.729 25 K HN 0.369 nan 8.250 nan 0.000 0.451 26 R N 0.089 120.487 120.500 -0.171 0.000 2.210 26 R HA 0.157 4.533 4.340 0.060 0.000 0.203 26 R C 0.947 177.133 176.300 -0.191 0.000 1.010 26 R CA 0.501 56.464 56.100 -0.229 0.000 1.008 26 R CB 0.376 30.374 30.300 -0.504 0.000 0.923 26 R HN 0.058 nan 8.270 nan 0.000 0.469 27 L N 0.518 121.675 121.223 -0.110 0.000 3.289 27 L HA 0.200 4.576 4.340 0.060 0.000 0.291 27 L C -0.267 176.648 176.870 0.076 0.000 1.279 27 L CA -0.335 54.521 54.840 0.027 0.000 1.025 27 L CB 0.230 42.370 42.059 0.135 0.000 1.413 27 L HN 0.268 nan 8.230 nan 0.000 0.593 28 N N 1.624 120.337 118.700 0.022 0.000 2.669 28 N HA -0.150 4.626 4.740 0.060 0.000 0.266 28 N C -0.089 175.458 175.510 0.062 0.000 1.024 28 N CA 0.498 53.566 53.050 0.029 0.000 0.766 28 N CB -0.175 38.337 38.487 0.041 0.000 0.898 28 N HN 0.557 nan 8.380 nan 0.000 0.548 29 G N 0.866 109.689 108.800 0.039 0.000 2.630 29 G HA2 0.586 4.581 3.960 0.060 0.000 0.296 29 G HA3 0.586 4.581 3.960 0.060 0.000 0.296 29 G C -1.212 173.683 174.900 -0.008 0.000 1.285 29 G CA -0.565 44.598 45.100 0.106 0.000 0.958 29 G HN 0.353 nan 8.290 nan 0.000 0.479 30 E N -0.631 119.598 120.200 0.049 0.000 2.212 30 E HA 0.481 4.867 4.350 0.060 0.000 0.268 30 E C -0.985 175.608 176.600 -0.012 0.000 0.902 30 E CA -0.743 55.668 56.400 0.019 0.000 0.779 30 E CB 3.004 32.771 29.700 0.111 0.000 1.172 30 E HN 0.176 nan 8.360 nan 0.000 0.409 31 V N 3.855 123.661 119.914 -0.180 0.000 2.439 31 V HA 0.326 4.482 4.120 0.060 0.000 0.282 31 V C -0.093 175.968 176.094 -0.054 0.000 1.039 31 V CA -0.390 61.749 62.300 -0.268 0.000 0.913 31 V CB 0.928 32.235 31.823 -0.860 0.000 0.983 31 V HN 0.542 nan 8.190 nan 0.000 0.460 32 I N 3.990 124.573 120.570 0.023 0.000 2.354 32 I HA 0.280 4.486 4.170 0.060 0.000 0.286 32 I C 0.477 176.681 176.117 0.145 0.000 1.007 32 I CA -0.088 61.270 61.300 0.096 0.000 1.167 32 I CB 1.732 39.744 38.000 0.020 0.000 1.320 32 I HN 0.622 nan 8.210 nan 0.000 0.458 33 S N 3.873 119.684 115.700 0.185 0.000 2.564 33 S HA 0.287 4.793 4.470 0.060 0.000 0.278 33 S C 1.111 175.869 174.600 0.264 0.000 1.333 33 S CA 0.060 58.371 58.200 0.185 0.000 1.048 33 S CB 1.063 64.357 63.200 0.156 0.000 0.900 33 S HN 0.828 nan 8.310 nan 0.000 0.505 34 G N 2.592 111.480 108.800 0.146 0.000 2.939 34 G HA2 0.108 4.104 3.960 0.060 0.000 0.216 34 G HA3 0.108 4.104 3.960 0.060 0.000 0.216 34 G C 0.020 174.837 174.900 -0.138 0.000 1.125 34 G CA -0.213 44.887 45.100 -0.001 0.000 0.766 34 G HN 0.745 nan 8.290 nan 0.000 0.541 35 D N 2.098 122.471 120.400 -0.045 0.000 2.383 35 D HA 0.334 5.010 4.640 0.060 0.000 0.245 35 D C 1.401 177.663 176.300 -0.063 0.000 1.263 35 D CA -0.162 53.793 54.000 -0.076 0.000 0.936 35 D CB 0.439 41.233 40.800 -0.010 0.000 1.053 35 D HN 0.217 nan 8.370 nan 0.000 0.507 39 V N -1.442 118.287 119.914 -0.307 0.000 2.427 39 V HA 0.005 4.161 4.120 0.060 0.000 0.248 39 V C 0.848 176.726 176.094 -0.361 0.000 1.051 39 V CA 1.015 63.029 62.300 -0.476 0.000 1.048 39 V CB -0.876 30.367 31.823 -0.966 0.000 0.666 39 V HN 0.135 nan 8.190 nan 0.000 0.456 40 Y N 4.540 124.774 120.300 -0.110 0.000 2.680 40 Y HA 0.360 4.944 4.550 0.057 0.000 0.356 40 Y C 1.347 177.213 175.900 -0.057 0.000 1.122 40 Y CA -0.973 57.078 58.100 -0.080 0.000 1.509 40 Y CB -0.522 37.888 38.460 -0.085 0.000 1.245 40 Y HN 0.453 nan 8.280 nan 0.000 0.513 41 R N 1.742 122.292 120.500 0.083 0.000 2.734 41 R HA 0.497 4.873 4.340 0.060 0.000 0.266 41 R C 0.633 176.962 176.300 0.049 0.000 1.044 41 R CA 0.174 56.301 56.100 0.046 0.000 1.128 41 R CB 0.085 30.398 30.300 0.020 0.000 1.010 41 R HN 0.813 nan 8.270 nan 0.000 0.461 45 I N 1.812 122.433 120.570 0.085 0.000 2.235 45 I HA 0.024 4.230 4.170 0.060 0.000 0.241 45 I C 2.579 178.696 176.117 -0.001 0.000 1.085 45 I CA 1.822 63.145 61.300 0.038 0.000 1.378 45 I CB -0.263 37.756 38.000 0.032 0.000 1.076 45 I HN 0.073 nan 8.210 nan 0.000 0.415 46 G N 0.333 109.134 108.800 0.001 0.000 2.470 46 G HA2 -0.213 3.783 3.960 0.060 0.000 0.220 46 G HA3 -0.213 3.783 3.960 0.060 0.000 0.220 46 G C 1.625 176.440 174.900 -0.142 0.000 1.121 46 G CA 1.427 46.330 45.100 -0.328 0.000 0.766 46 G HN 0.474 nan 8.290 nan 0.000 0.553 47 T N -3.210 111.403 114.554 0.099 0.000 3.060 47 T HA 0.485 4.871 4.350 0.060 0.000 0.249 47 T C 1.502 176.230 174.700 0.046 0.000 1.079 47 T CA 0.980 63.146 62.100 0.109 0.000 1.013 47 T CB 0.136 69.109 68.868 0.176 0.000 0.975 47 T HN 1.343 nan 8.240 nan 0.000 0.518 48 A N 1.050 123.884 122.820 0.024 0.000 2.869 48 A HA -0.199 4.157 4.320 0.060 0.000 0.280 48 A C 0.442 178.034 177.584 0.013 0.000 1.458 48 A CA 0.973 53.016 52.037 0.009 0.000 0.776 48 A CB -2.642 16.361 19.000 0.004 0.000 1.028 48 A HN 0.778 nan 8.150 nan 0.000 0.547 49 K N 0.184 120.597 120.400 0.022 0.000 2.491 49 K HA 0.269 4.625 4.320 0.060 0.000 0.279 49 K C 0.542 177.132 176.600 -0.017 0.000 1.026 49 K CA 0.204 56.497 56.287 0.010 0.000 1.070 49 K CB 0.196 32.706 32.500 0.017 0.000 0.887 49 K HN 0.726 nan 8.250 nan 0.000 0.481 50 I N 4.826 125.376 120.570 -0.033 0.000 2.683 50 I HA -0.060 4.146 4.170 0.060 0.000 0.286 50 I C 0.358 176.416 176.117 -0.097 0.000 1.175 50 I CA 0.196 61.453 61.300 -0.072 0.000 1.429 50 I CB 0.568 38.504 38.000 -0.107 0.000 1.371 50 I HN 0.826 nan 8.210 nan 0.000 0.569 51 T N 3.836 118.333 114.554 -0.095 0.000 2.902 51 T HA 0.472 4.858 4.350 0.060 0.000 0.280 51 T C 1.090 175.716 174.700 -0.123 0.000 0.992 51 T CA -0.224 61.821 62.100 -0.091 0.000 1.015 51 T CB 1.716 70.544 68.868 -0.067 0.000 1.044 51 T HN 0.711 nan 8.240 nan 0.000 0.520 52 A N 0.252 123.010 122.820 -0.104 0.000 2.019 52 A HA -0.079 4.277 4.320 0.060 0.000 0.219 52 A C 2.262 179.787 177.584 -0.098 0.000 1.164 52 A CA 1.488 53.460 52.037 -0.108 0.000 0.644 52 A CB -0.900 18.054 19.000 -0.077 0.000 0.805 52 A HN 0.955 nan 8.150 nan 0.000 0.449 53 E N 1.254 121.405 120.200 -0.082 0.000 2.006 53 E HA -0.160 4.226 4.350 0.060 0.000 0.192 53 E C 1.099 177.650 176.600 -0.082 0.000 0.993 53 E CA 1.176 57.534 56.400 -0.071 0.000 0.808 53 E CB -0.413 29.252 29.700 -0.059 0.000 0.764 53 E HN 0.840 nan 8.360 nan 0.000 0.449 57 G N 0.231 109.012 108.800 -0.032 0.000 3.233 57 G HA2 0.343 4.339 3.960 0.060 0.000 0.234 57 G HA3 0.343 4.339 3.960 0.060 0.000 0.234 57 G C 0.114 175.012 174.900 -0.004 0.000 1.137 57 G CA 0.155 45.241 45.100 -0.023 0.000 0.763 57 G HN 0.195 nan 8.290 nan 0.000 0.549 58 V N 3.543 123.468 119.914 0.018 0.000 2.470 58 V HA 0.203 4.359 4.120 0.060 0.000 0.276 58 V C -1.572 174.623 176.094 0.169 0.000 1.040 58 V CA -1.624 60.713 62.300 0.062 0.000 1.008 58 V CB 1.075 32.941 31.823 0.072 0.000 0.990 58 V HN 0.164 nan 8.190 nan 0.000 0.477 59 P HA 0.220 nan 4.420 nan 0.000 0.271 59 P C -0.587 176.745 177.300 0.054 0.000 1.216 59 P CA 0.081 63.208 63.100 0.045 0.000 0.771 59 P CB 0.609 32.301 31.700 -0.015 0.000 0.864 60 H N 1.584 120.510 119.070 -0.240 0.000 2.679 60 H HA 0.422 5.014 4.556 0.059 0.000 0.367 60 H C -0.201 174.888 175.328 -0.399 0.000 1.162 60 H CA -0.502 55.441 56.048 -0.174 0.000 1.181 60 H CB 1.752 31.470 29.762 -0.074 0.000 1.693 60 H HN 0.614 nan 8.280 nan 0.000 0.538 61 H N 0.517 119.634 119.070 0.078 0.000 2.771 61 H HA 0.212 4.803 4.556 0.059 0.000 0.367 61 H C -0.144 175.219 175.328 0.060 0.000 1.172 61 H CA -0.902 55.176 56.048 0.050 0.000 1.186 61 H CB 1.219 30.992 29.762 0.019 0.000 1.790 61 H HN 0.359 nan 8.280 nan 0.000 0.556 62 L N -0.206 121.108 121.223 0.152 0.000 3.898 62 L HA -0.177 4.199 4.340 0.060 0.000 0.407 62 L C -0.994 175.865 176.870 -0.018 0.000 1.207 62 L CA 0.695 55.578 54.840 0.072 0.000 0.931 62 L CB -2.136 40.036 42.059 0.189 0.000 2.014 62 L HN 0.545 nan 8.230 nan 0.000 0.858 63 I N -0.220 120.339 120.570 -0.019 0.000 2.466 63 I HA 0.357 4.563 4.170 0.060 0.000 0.289 63 I C 0.121 176.201 176.117 -0.063 0.000 1.026 63 I CA -0.839 60.434 61.300 -0.045 0.000 1.078 63 I CB 1.707 39.703 38.000 -0.007 0.000 1.249 63 I HN 0.086 nan 8.210 nan 0.000 0.429 64 D N 5.106 125.457 120.400 -0.083 0.000 2.705 64 D HA -0.187 4.489 4.640 0.060 0.000 0.240 64 D C 0.533 176.795 176.300 -0.064 0.000 1.137 64 D CA 1.050 55.014 54.000 -0.060 0.000 0.677 64 D CB -0.579 40.203 40.800 -0.031 0.000 1.049 64 D HN 0.643 nan 8.370 nan 0.000 0.427 65 I N -3.884 116.618 120.570 -0.113 0.000 4.154 65 I HA 0.238 4.444 4.170 0.060 0.000 0.334 65 I C 0.377 176.449 176.117 -0.075 0.000 1.371 65 I CA -0.081 61.169 61.300 -0.083 0.000 1.110 65 I CB 0.393 38.342 38.000 -0.086 0.000 1.085 65 I HN -0.171 nan 8.210 nan 0.000 0.398 66 K N 1.296 121.637 120.400 -0.100 0.000 2.536 66 K HA 0.402 4.758 4.320 0.060 0.000 0.269 66 K C -1.405 175.250 176.600 0.091 0.000 0.965 66 K CA -0.852 55.420 56.287 -0.024 0.000 0.860 66 K CB 2.249 34.694 32.500 -0.092 0.000 1.423 66 K HN -0.114 nan 8.250 nan 0.000 0.438 67 D N 2.611 123.094 120.400 0.137 0.000 2.304 67 D HA 0.066 4.742 4.640 0.060 0.000 0.247 67 D C -1.427 175.003 176.300 0.217 0.000 1.089 67 D CA -1.605 52.480 54.000 0.142 0.000 0.910 67 D CB 0.987 41.834 40.800 0.077 0.000 1.199 67 D HN 0.215 nan 8.370 nan 0.000 0.426 68 P HA -0.170 nan 4.420 nan 0.000 0.220 68 P C 0.988 178.149 177.300 -0.233 0.000 1.144 68 P CA 1.134 64.114 63.100 -0.201 0.000 0.800 68 P CB 0.231 31.817 31.700 -0.189 0.000 0.772 69 S N -1.932 113.730 115.700 -0.062 0.000 2.496 69 S HA 0.006 4.512 4.470 0.060 0.000 0.224 69 S C 0.899 175.511 174.600 0.020 0.000 0.996 69 S CA -0.138 58.038 58.200 -0.040 0.000 0.927 69 S CB -0.532 62.662 63.200 -0.010 0.000 0.774 69 S HN 0.264 nan 8.310 nan 0.000 0.524 70 E N 1.755 122.023 120.200 0.112 0.000 2.561 70 E HA 0.533 4.919 4.350 0.060 0.000 0.254 70 E C -0.280 176.494 176.600 0.291 0.000 1.213 70 E CA -0.578 55.931 56.400 0.182 0.000 0.995 70 E CB 0.780 30.599 29.700 0.199 0.000 1.233 70 E HN 0.411 nan 8.360 nan 0.000 0.556 71 S N -0.280 115.586 115.700 0.276 0.000 2.638 71 S HA 0.617 5.123 4.470 0.060 0.000 0.302 71 S C -0.991 173.835 174.600 0.376 0.000 1.096 71 S CA -0.811 57.584 58.200 0.325 0.000 0.953 71 S CB 1.064 64.381 63.200 0.194 0.000 1.107 71 S HN 0.449 nan 8.310 nan 0.000 0.503 72 F N 2.623 122.674 119.950 0.167 0.000 2.824 72 F HA 0.441 5.003 4.527 0.057 0.000 0.375 72 F C 0.317 176.213 175.800 0.159 0.000 1.190 72 F CA -0.679 57.385 58.000 0.108 0.000 1.180 72 F CB 0.854 39.865 39.000 0.017 0.000 1.477 72 F HN 0.862 nan 8.300 nan 0.000 0.542 73 S N 1.964 117.580 115.700 -0.141 0.000 2.608 73 S HA 0.136 4.642 4.470 0.060 0.000 0.261 73 S C 1.263 175.625 174.600 -0.397 0.000 1.314 73 S CA -0.112 58.005 58.200 -0.139 0.000 0.992 73 S CB 1.482 64.629 63.200 -0.088 0.000 0.935 73 S HN 0.618 nan 8.310 nan 0.000 0.564 74 V N 1.060 120.776 119.914 -0.330 0.000 2.720 74 V HA -0.072 4.084 4.120 0.060 0.000 0.256 74 V C 2.362 178.239 176.094 -0.363 0.000 1.082 74 V CA 2.292 64.226 62.300 -0.609 0.000 1.101 74 V CB -1.341 30.323 31.823 -0.264 0.000 0.693 74 V HN 0.998 nan 8.190 nan 0.000 0.479 75 A N -0.377 122.301 122.820 -0.236 0.000 1.874 75 A HA -0.139 4.217 4.320 0.060 0.000 0.214 75 A C 1.964 179.411 177.584 -0.227 0.000 1.189 75 A CA 1.506 53.445 52.037 -0.163 0.000 0.615 75 A CB -0.636 18.309 19.000 -0.090 0.000 0.830 75 A HN 0.601 nan 8.150 nan 0.000 0.443 76 D N -0.745 119.460 120.400 -0.324 0.000 2.149 76 D HA -0.169 4.507 4.640 0.060 0.000 0.198 76 D C 1.616 177.664 176.300 -0.421 0.000 0.990 76 D CA 1.394 55.184 54.000 -0.351 0.000 0.839 76 D CB -0.421 40.114 40.800 -0.442 0.000 0.948 76 D HN 0.467 nan 8.370 nan 0.000 0.460 77 F N 1.669 121.118 119.950 -0.834 0.000 2.075 77 F HA -0.158 4.409 4.527 0.066 0.000 0.297 77 F C 2.533 178.204 175.800 -0.215 0.000 1.113 77 F CA 1.531 59.239 58.000 -0.486 0.000 1.218 77 F CB -0.478 38.133 39.000 -0.647 0.000 0.984 77 F HN -0.151 nan 8.300 nan 0.000 0.472 78 Q N 0.007 119.574 119.800 -0.390 0.000 2.135 78 Q HA -0.236 4.140 4.340 0.060 0.000 0.204 78 Q C 1.698 177.544 176.000 -0.257 0.000 0.981 78 Q CA 2.013 57.612 55.803 -0.340 0.000 0.856 78 Q CB -0.290 28.362 28.738 -0.144 0.000 0.902 78 Q HN 0.415 nan 8.270 nan 0.000 0.425 79 D N -0.061 120.227 120.400 -0.187 0.000 2.264 79 D HA -0.100 4.576 4.640 0.060 0.000 0.208 79 D C 1.628 177.861 176.300 -0.112 0.000 0.966 79 D CA 0.851 54.781 54.000 -0.116 0.000 0.864 79 D CB 0.151 40.906 40.800 -0.075 0.000 0.933 79 D HN 0.336 nan 8.370 nan 0.000 0.499 80 L N -0.189 120.943 121.223 -0.151 0.000 2.425 80 L HA 0.189 4.565 4.340 0.060 0.000 0.215 80 L C 2.354 179.106 176.870 -0.196 0.000 1.065 80 L CA 0.303 55.079 54.840 -0.105 0.000 0.842 80 L CB -0.029 42.036 42.059 0.010 0.000 1.033 80 L HN -0.107 nan 8.230 nan 0.000 0.474 81 A N 0.109 122.688 122.820 -0.401 0.000 1.873 81 A HA -0.170 4.186 4.320 0.060 0.000 0.215 81 A C 2.314 179.736 177.584 -0.270 0.000 1.186 81 A CA 2.339 54.093 52.037 -0.471 0.000 0.616 81 A CB -0.890 17.530 19.000 -0.968 0.000 0.823 81 A HN 0.309 nan 8.150 nan 0.000 0.442 82 T N 0.616 115.049 114.554 -0.203 0.000 2.652 82 T HA -0.081 4.304 4.350 0.060 0.000 0.267 82 T C -0.151 174.527 174.700 -0.038 0.000 1.039 82 T CA 1.960 64.023 62.100 -0.062 0.000 1.153 82 T CB -1.219 67.640 68.868 -0.015 0.000 0.863 82 T HN 0.388 nan 8.240 nan 0.000 0.428 83 P HA 0.057 nan 4.420 nan 0.000 0.218 83 P C 1.509 178.774 177.300 -0.059 0.000 1.149 83 P CA 0.730 63.806 63.100 -0.040 0.000 0.817 83 P CB -0.133 31.544 31.700 -0.039 0.000 0.785 84 L N -1.361 119.797 121.223 -0.108 0.000 2.093 84 L HA -0.123 4.253 4.340 0.060 0.000 0.208 84 L C 2.298 179.064 176.870 -0.173 0.000 1.085 84 L CA 1.143 55.881 54.840 -0.169 0.000 0.755 84 L CB -0.559 41.354 42.059 -0.243 0.000 0.904 84 L HN -0.059 nan 8.230 nan 0.000 0.435 85 I N -0.743 119.748 120.570 -0.132 0.000 2.226 85 I HA -0.300 3.906 4.170 0.060 0.000 0.245 85 I C 2.405 178.512 176.117 -0.016 0.000 1.100 85 I CA 1.588 62.822 61.300 -0.111 0.000 1.374 85 I CB -0.495 37.473 38.000 -0.053 0.000 1.057 85 I HN 0.249 nan 8.210 nan 0.000 0.413 86 T N -0.125 114.462 114.554 0.055 0.000 2.777 86 T HA -0.158 4.228 4.350 0.060 0.000 0.266 86 T C 1.759 176.495 174.700 0.059 0.000 1.040 86 T CA 1.261 63.424 62.100 0.104 0.000 1.141 86 T CB -0.153 68.757 68.868 0.071 0.000 0.868 86 T HN 0.280 nan 8.240 nan 0.000 0.444 87 E N 0.654 120.852 120.200 -0.003 0.000 2.110 87 E HA 0.004 4.390 4.350 0.060 0.000 0.193 87 E C 2.040 178.625 176.600 -0.026 0.000 0.988 87 E CA 0.684 57.076 56.400 -0.013 0.000 0.804 87 E CB -0.267 29.412 29.700 -0.034 0.000 0.745 87 E HN 0.456 nan 8.360 nan 0.000 0.458 88 I N 0.480 120.994 120.570 -0.094 0.000 2.226 88 I HA -0.291 3.915 4.170 0.060 0.000 0.245 88 I C 2.112 178.184 176.117 -0.075 0.000 1.100 88 I CA 1.067 62.293 61.300 -0.123 0.000 1.374 88 I CB -0.244 37.619 38.000 -0.229 0.000 1.057 88 I HN 0.264 nan 8.210 nan 0.000 0.413 89 H N 0.777 119.841 119.070 -0.010 0.000 2.456 89 H HA -0.112 4.480 4.556 0.060 0.000 0.296 89 H C 2.100 177.430 175.328 0.003 0.000 1.079 89 H CA 0.992 57.041 56.048 0.001 0.000 1.322 89 H CB -0.020 29.744 29.762 0.005 0.000 1.388 89 H HN 0.350 nan 8.280 nan 0.000 0.538 90 E N 0.781 121.052 120.200 0.119 0.000 2.110 90 E HA -0.121 4.265 4.350 0.060 0.000 0.193 90 E C 2.216 178.848 176.600 0.054 0.000 0.988 90 E CA 0.540 56.982 56.400 0.070 0.000 0.804 90 E CB -0.076 29.651 29.700 0.045 0.000 0.745 90 E HN 0.517 nan 8.360 nan 0.000 0.458 91 R N -0.744 119.785 120.500 0.048 0.000 2.193 91 R HA 0.015 4.391 4.340 0.060 0.000 0.213 91 R C 1.529 177.858 176.300 0.047 0.000 1.055 91 R CA 0.762 56.885 56.100 0.039 0.000 0.995 91 R CB 0.177 30.496 30.300 0.033 0.000 0.893 91 R HN 0.278 nan 8.270 nan 0.000 0.459 92 G N 0.584 109.425 108.800 0.068 0.000 2.184 92 G HA2 -0.235 3.761 3.960 0.060 0.000 0.206 92 G HA3 -0.235 3.761 3.960 0.060 0.000 0.206 92 G C -0.012 174.938 174.900 0.084 0.000 0.995 92 G CA -0.382 44.766 45.100 0.081 0.000 0.651 92 G HN 0.146 nan 8.290 nan 0.000 0.511 93 R N -0.543 119.989 120.500 0.053 0.000 2.583 93 R HA 0.725 5.101 4.340 0.060 0.000 0.268 93 R C 0.139 176.436 176.300 -0.005 0.000 1.101 93 R CA -0.645 55.476 56.100 0.035 0.000 1.180 93 R CB 0.493 30.804 30.300 0.019 0.000 1.128 93 R HN 0.307 nan 8.270 nan 0.000 0.568 94 L N 3.998 125.239 121.223 0.029 0.000 2.265 94 L HA 0.452 4.828 4.340 0.060 0.000 0.289 94 L C -2.321 174.533 176.870 -0.027 0.000 1.033 94 L CA -2.152 52.676 54.840 -0.021 0.000 0.814 94 L CB 1.141 43.247 42.059 0.077 0.000 1.203 94 L HN 0.493 nan 8.230 nan 0.000 0.423 95 P HA 0.108 nan 4.420 nan 0.000 0.271 95 P C -1.247 175.971 177.300 -0.137 0.000 1.216 95 P CA 0.227 63.226 63.100 -0.168 0.000 0.771 95 P CB 0.337 31.850 31.700 -0.312 0.000 0.864 96 F N 2.442 122.300 119.950 -0.154 0.000 2.434 96 F HA 0.313 4.875 4.527 0.058 0.000 0.355 96 F C 0.604 176.341 175.800 -0.105 0.000 1.115 96 F CA -0.817 57.111 58.000 -0.121 0.000 1.010 96 F CB 1.478 40.411 39.000 -0.112 0.000 1.234 96 F HN 0.101 nan 8.300 nan 0.000 0.439 97 L N 5.746 126.975 121.223 0.010 0.000 2.325 97 L HA 0.432 4.808 4.340 0.060 0.000 0.284 97 L C -0.939 175.968 176.870 0.062 0.000 1.089 97 L CA -0.369 54.490 54.840 0.033 0.000 0.836 97 L CB 0.516 42.564 42.059 -0.018 0.000 1.184 97 L HN 0.264 nan 8.230 nan 0.000 0.444 98 V N 5.377 125.343 119.914 0.087 0.000 2.357 98 V HA 0.693 4.849 4.120 0.060 0.000 0.284 98 V C 0.743 176.868 176.094 0.051 0.000 1.018 98 V CA 0.165 62.507 62.300 0.070 0.000 0.841 98 V CB 0.596 32.466 31.823 0.079 0.000 0.991 98 V HN 1.081 nan 8.190 nan 0.000 0.437 99 G N 3.809 112.615 108.800 0.010 0.000 2.645 99 G HA2 0.388 4.383 3.960 0.060 0.000 0.239 99 G HA3 0.388 4.383 3.960 0.060 0.000 0.239 99 G C 0.354 175.253 174.900 -0.003 0.000 1.331 99 G CA -0.275 44.827 45.100 0.003 0.000 0.890 99 G HN 2.505 nan 8.290 nan 0.000 0.572 100 G N -3.158 105.630 108.800 -0.020 0.000 2.612 100 G HA2 0.509 4.505 3.960 0.060 0.000 0.686 100 G HA3 0.509 4.505 3.960 0.060 0.000 0.686 100 G C 0.356 175.219 174.900 -0.062 0.000 1.274 100 G CA 0.636 45.662 45.100 -0.122 0.000 0.849 100 G HN 2.911 nan 8.290 nan 0.000 0.595 101 T N -1.366 113.047 114.554 -0.236 0.000 2.788 101 T HA 0.547 4.933 4.350 0.060 0.000 0.287 101 T C 1.986 176.485 174.700 -0.336 0.000 1.007 101 T CA 0.653 62.598 62.100 -0.259 0.000 1.005 101 T CB 1.312 69.985 68.868 -0.325 0.000 1.012 101 T HN 2.101 nan 8.240 nan 0.000 0.530 102 G N -0.160 108.056 108.800 -0.973 0.000 2.462 102 G HA2 -0.108 3.888 3.960 0.060 0.000 0.220 102 G HA3 -0.108 3.888 3.960 0.060 0.000 0.220 102 G C 1.296 175.735 174.900 -0.769 0.000 1.121 102 G CA 0.589 44.650 45.100 -1.732 0.000 0.758 102 G HN 0.730 nan 8.290 nan 0.000 0.559 103 L N -1.117 119.863 121.223 -0.405 0.000 2.007 103 L HA 0.014 4.389 4.340 0.060 0.000 0.205 103 L C 2.656 179.603 176.870 0.127 0.000 1.073 103 L CA 1.207 56.056 54.840 0.014 0.000 0.744 103 L CB -0.313 41.817 42.059 0.119 0.000 0.898 103 L HN 0.340 nan 8.230 nan 0.000 0.435 104 Y N -0.239 119.979 120.300 -0.137 0.000 2.114 104 Y HA -0.320 4.269 4.550 0.066 0.000 0.282 104 Y C 2.654 178.554 175.900 -0.000 0.000 1.165 104 Y CA 1.567 59.591 58.100 -0.127 0.000 1.148 104 Y CB -0.489 37.677 38.460 -0.489 0.000 0.972 104 Y HN 0.259 nan 8.280 nan 0.000 0.504 105 V N -1.944 118.053 119.914 0.138 0.000 2.343 105 V HA -0.280 3.876 4.120 0.060 0.000 0.247 105 V C 1.492 177.575 176.094 -0.018 0.000 1.051 105 V CA 2.286 64.652 62.300 0.109 0.000 1.036 105 V CB -0.960 30.959 31.823 0.159 0.000 0.654 105 V HN 0.419 nan 8.190 nan 0.000 0.451 106 N N 0.844 119.520 118.700 -0.041 0.000 2.244 106 N HA -0.053 4.723 4.740 0.060 0.000 0.183 106 N C 1.892 176.907 175.510 -0.824 0.000 1.016 106 N CA 1.110 54.038 53.050 -0.203 0.000 0.866 106 N CB -0.188 38.366 38.487 0.112 0.000 0.980 106 N HN 0.628 nan 8.380 nan 0.000 0.430 107 A N 0.173 122.561 122.820 -0.721 0.000 1.968 107 A HA -0.011 4.345 4.320 0.060 0.000 0.217 107 A C 2.229 179.652 177.584 -0.268 0.000 1.169 107 A CA 0.821 52.427 52.037 -0.718 0.000 0.638 107 A CB -0.184 18.717 19.000 -0.165 0.000 0.812 107 A HN 0.096 nan 8.150 nan 0.000 0.446 108 V N 0.679 120.512 119.914 -0.134 0.000 2.374 108 V HA -0.136 4.020 4.120 0.060 0.000 0.241 108 V C 2.380 178.442 176.094 -0.052 0.000 1.034 108 V CA 1.520 63.776 62.300 -0.073 0.000 1.037 108 V CB -0.545 31.235 31.823 -0.072 0.000 0.682 108 V HN 0.746 nan 8.190 nan 0.000 0.463 109 I N -1.686 118.788 120.570 -0.160 0.000 2.916 109 I HA -0.139 4.067 4.170 0.060 0.000 0.267 109 I C 1.626 177.690 176.117 -0.087 0.000 1.263 109 I CA 1.842 63.041 61.300 -0.170 0.000 1.471 109 I CB -0.566 37.237 38.000 -0.328 0.000 1.089 109 I HN 0.416 nan 8.210 nan 0.000 0.468 110 H N 0.529 119.618 119.070 0.031 0.000 3.078 110 H HA 0.252 4.843 4.556 0.059 0.000 0.263 110 H C -0.249 175.179 175.328 0.166 0.000 1.177 110 H CA -0.495 55.615 56.048 0.104 0.000 1.128 110 H CB 0.478 30.315 29.762 0.126 0.000 1.623 110 H HN 0.174 nan 8.280 nan 0.000 0.592 111 Q N 0.878 120.811 119.800 0.220 0.000 2.431 111 Q HA -0.205 4.171 4.340 0.060 0.000 0.344 111 Q C -0.648 175.538 176.000 0.311 0.000 1.384 111 Q CA 0.518 56.443 55.803 0.202 0.000 0.984 111 Q CB -1.582 27.247 28.738 0.152 0.000 1.204 111 Q HN 0.386 nan 8.270 nan 0.000 0.392 112 F N 0.734 120.756 119.950 0.120 0.000 2.626 112 F HA -0.025 4.536 4.527 0.057 0.000 0.354 112 F C 1.652 177.482 175.800 0.050 0.000 1.168 112 F CA -0.299 57.755 58.000 0.090 0.000 1.368 112 F CB 0.226 39.282 39.000 0.093 0.000 1.092 112 F HN 0.130 nan 8.300 nan 0.000 0.612 113 N N 3.909 122.715 118.700 0.176 0.000 2.918 113 N HA 0.182 4.958 4.740 0.060 0.000 0.247 113 N C -0.884 174.661 175.510 0.058 0.000 1.117 113 N CA -0.079 53.020 53.050 0.083 0.000 1.005 113 N CB -0.308 38.198 38.487 0.032 0.000 1.297 113 N HN 0.447 nan 8.380 nan 0.000 0.513 114 L N 1.041 122.314 121.223 0.083 0.000 2.417 114 L HA 0.550 4.926 4.340 0.060 0.000 0.268 114 L C 1.268 178.153 176.870 0.025 0.000 1.158 114 L CA -0.478 54.396 54.840 0.056 0.000 0.819 114 L CB 1.157 43.254 42.059 0.063 0.000 1.112 114 L HN 0.357 nan 8.230 nan 0.000 0.458 186 T N 1.456 115.921 114.554 -0.149 0.000 2.899 186 T HA 0.540 4.926 4.350 0.060 0.000 0.295 186 T C -2.209 172.461 174.700 -0.049 0.000 1.033 186 T CA -1.265 60.793 62.100 -0.071 0.000 1.084 186 T CB 0.864 69.711 68.868 -0.034 0.000 0.979 186 T HN 0.097 nan 8.240 nan 0.000 0.532 187 P HA 0.093 nan 4.420 nan 0.000 0.267 187 P C -0.059 177.362 177.300 0.202 0.000 1.200 187 P CA -0.281 62.891 63.100 0.120 0.000 0.772 187 P CB 0.494 32.241 31.700 0.078 0.000 0.855 188 S N 2.426 118.294 115.700 0.281 0.000 2.565 188 S HA 0.189 4.695 4.470 0.060 0.000 0.276 188 S C -1.013 173.682 174.600 0.157 0.000 1.326 188 S CA -1.318 57.064 58.200 0.302 0.000 1.045 188 S CB -0.082 63.258 63.200 0.234 0.000 0.918 188 S HN 0.353 nan 8.310 nan 0.000 0.505 189 P HA 0.023 nan 4.420 nan 0.000 0.234 189 P C -0.473 176.697 177.300 -0.217 0.000 1.167 189 P CA 0.678 63.715 63.100 -0.105 0.000 0.763 189 P CB -0.053 31.522 31.700 -0.208 0.000 0.835 190 Y N -0.061 120.249 120.300 0.016 0.000 2.519 190 Y HA 0.408 4.994 4.550 0.061 0.000 0.324 190 Y C 1.164 177.060 175.900 -0.007 0.000 1.214 190 Y CA -1.113 56.986 58.100 -0.002 0.000 1.260 190 Y CB 0.326 38.778 38.460 -0.014 0.000 1.311 190 Y HN -0.283 nan 8.280 nan 0.000 0.505 191 N N 1.739 120.538 118.700 0.166 0.000 2.949 191 N HA 0.193 4.969 4.740 0.060 0.000 0.243 191 N C -1.548 173.992 175.510 0.050 0.000 1.113 191 N CA -0.027 53.065 53.050 0.070 0.000 0.980 191 N CB -0.216 38.289 38.487 0.030 0.000 1.256 191 N HN 0.585 nan 8.380 nan 0.000 0.508 192 L N 2.375 123.626 121.223 0.046 0.000 2.357 192 L HA 0.529 4.905 4.340 0.060 0.000 0.273 192 L C -0.285 176.564 176.870 -0.034 0.000 1.080 192 L CA -0.594 54.236 54.840 -0.017 0.000 0.803 192 L CB 1.229 43.276 42.059 -0.020 0.000 1.174 192 L HN 0.114 nan 8.230 nan 0.000 0.443 196 G N 5.466 113.884 108.800 -0.637 0.000 2.452 196 G HA2 0.724 4.720 3.960 0.060 0.000 0.324 196 G HA3 0.724 4.720 3.960 0.060 0.000 0.324 196 G C -1.123 173.654 174.900 -0.205 0.000 1.214 196 G CA -0.874 43.674 45.100 -0.919 0.000 0.947 196 G HN 0.600 nan 8.290 nan 0.000 0.478 197 L N 2.576 123.825 121.223 0.042 0.000 2.294 197 L HA 0.464 4.840 4.340 0.060 0.000 0.283 197 L C 0.583 177.660 176.870 0.344 0.000 1.015 197 L CA -0.711 54.259 54.840 0.218 0.000 0.831 197 L CB 1.457 43.597 42.059 0.134 0.000 1.217 197 L HN 0.716 nan 8.230 nan 0.000 0.420 201 R N 1.676 122.048 120.500 -0.214 0.000 2.224 201 R HA -0.329 4.046 4.340 0.060 0.000 0.255 201 R C 1.060 177.057 176.300 -0.504 0.000 1.130 201 R CA 2.692 58.541 56.100 -0.419 0.000 0.957 201 R CB -0.044 30.042 30.300 -0.357 0.000 0.907 201 R HN 0.534 nan 8.270 nan 0.000 0.446 202 D N -0.677 119.574 120.400 -0.248 0.000 2.088 202 D HA -0.138 4.538 4.640 0.060 0.000 0.191 202 D C 1.976 178.241 176.300 -0.058 0.000 0.992 202 D CA 1.693 55.623 54.000 -0.118 0.000 0.831 202 D CB -0.447 40.327 40.800 -0.043 0.000 0.973 202 D HN 0.120 nan 8.370 nan 0.000 0.447 203 V N 1.150 121.036 119.914 -0.046 0.000 2.380 203 V HA -0.242 3.914 4.120 0.060 0.000 0.251 203 V C 2.503 178.607 176.094 0.017 0.000 1.063 203 V CA 1.211 63.510 62.300 -0.002 0.000 1.055 203 V CB -0.531 31.294 31.823 0.004 0.000 0.657 203 V HN 0.140 nan 8.190 nan 0.000 0.455 204 L N -0.796 120.409 121.223 -0.030 0.000 2.017 204 L HA -0.150 4.226 4.340 0.060 0.000 0.208 204 L C 2.380 179.350 176.870 0.166 0.000 1.073 204 L CA 2.114 56.970 54.840 0.027 0.000 0.745 204 L CB -0.823 41.209 42.059 -0.045 0.000 0.894 204 L HN 0.306 nan 8.230 nan 0.000 0.432 205 Y N -0.299 120.019 120.300 0.029 0.000 2.200 205 Y HA -0.210 4.381 4.550 0.067 0.000 0.290 205 Y C 2.666 178.578 175.900 0.020 0.000 1.137 205 Y CA 1.105 59.221 58.100 0.025 0.000 1.163 205 Y CB -1.139 37.333 38.460 0.020 0.000 0.988 205 Y HN 0.355 nan 8.280 nan 0.000 0.518 206 D N 0.272 120.782 120.400 0.183 0.000 2.117 206 D HA -0.159 4.517 4.640 0.060 0.000 0.197 206 D C 2.102 178.450 176.300 0.079 0.000 0.987 206 D CA 1.171 55.233 54.000 0.103 0.000 0.829 206 D CB 0.045 40.887 40.800 0.070 0.000 0.961 206 D HN 0.260 nan 8.370 nan 0.000 0.460 207 R N -0.249 120.300 120.500 0.083 0.000 2.092 207 R HA 0.057 4.433 4.340 0.060 0.000 0.231 207 R C 2.632 178.970 176.300 0.064 0.000 1.119 207 R CA 0.598 56.736 56.100 0.065 0.000 0.970 207 R CB -0.043 30.297 30.300 0.067 0.000 0.864 207 R HN 0.287 nan 8.270 nan 0.000 0.440 208 I N 1.199 121.824 120.570 0.092 0.000 2.252 208 I HA -0.277 3.929 4.170 0.060 0.000 0.245 208 I C 1.523 177.663 176.117 0.038 0.000 1.102 208 I CA 1.062 62.407 61.300 0.076 0.000 1.385 208 I CB -0.283 37.784 38.000 0.112 0.000 1.064 208 I HN 0.208 nan 8.210 nan 0.000 0.414 209 N N 0.897 119.621 118.700 0.039 0.000 2.084 209 N HA -0.220 4.556 4.740 0.060 0.000 0.190 209 N C 1.897 177.410 175.510 0.005 0.000 1.030 209 N CA 1.248 54.305 53.050 0.012 0.000 0.849 209 N CB -0.534 37.963 38.487 0.016 0.000 1.012 209 N HN 0.295 nan 8.380 nan 0.000 0.423 210 R N 1.085 121.594 120.500 0.015 0.000 2.105 210 R HA 0.006 4.382 4.340 0.060 0.000 0.239 210 R C 2.224 178.522 176.300 -0.002 0.000 1.135 210 R CA 0.907 57.010 56.100 0.006 0.000 0.967 210 R CB 0.036 30.343 30.300 0.012 0.000 0.861 210 R HN 0.024 nan 8.270 nan 0.000 0.442 211 R N 0.296 120.798 120.500 0.004 0.000 2.096 211 R HA -0.125 4.251 4.340 0.060 0.000 0.240 211 R C 2.073 178.361 176.300 -0.021 0.000 1.139 211 R CA 1.810 57.908 56.100 -0.003 0.000 0.952 211 R CB -0.724 29.582 30.300 0.009 0.000 0.854 211 R HN 0.216 nan 8.270 nan 0.000 0.436 212 V N 1.567 121.465 119.914 -0.026 0.000 2.407 212 V HA -0.233 3.923 4.120 0.060 0.000 0.248 212 V C 1.929 177.995 176.094 -0.047 0.000 1.055 212 V CA 1.985 64.257 62.300 -0.046 0.000 1.049 212 V CB -0.503 31.291 31.823 -0.049 0.000 0.662 212 V HN 0.255 nan 8.190 nan 0.000 0.455 213 D N -0.403 119.975 120.400 -0.036 0.000 2.123 213 D HA -0.113 4.563 4.640 0.060 0.000 0.196 213 D C 1.529 177.808 176.300 -0.035 0.000 0.992 213 D CA 0.863 54.841 54.000 -0.035 0.000 0.833 213 D CB -0.139 40.646 40.800 -0.025 0.000 0.954 213 D HN 0.565 nan 8.370 nan 0.000 0.455 217 E N 1.431 121.608 120.200 -0.038 0.000 2.358 217 E HA -0.132 4.254 4.350 0.060 0.000 0.195 217 E C 1.667 178.253 176.600 -0.023 0.000 1.010 217 E CA 1.464 57.847 56.400 -0.029 0.000 0.856 217 E CB 0.132 29.817 29.700 -0.026 0.000 0.795 217 E HN 0.738 nan 8.360 nan 0.000 0.504 218 E N 0.522 120.708 120.200 -0.023 0.000 2.385 218 E HA 0.010 4.396 4.350 0.060 0.000 0.194 218 E C 0.736 177.331 176.600 -0.009 0.000 1.013 218 E CA 0.683 57.073 56.400 -0.016 0.000 0.866 218 E CB 0.153 29.843 29.700 -0.016 0.000 0.832 218 E HN 0.429 nan 8.360 nan 0.000 0.500 219 G N 0.980 109.772 108.800 -0.013 0.000 2.148 219 G HA2 -0.225 3.771 3.960 0.060 0.000 0.157 219 G HA3 -0.225 3.771 3.960 0.060 0.000 0.157 219 G C 0.561 175.464 174.900 0.005 0.000 1.012 219 G CA 0.230 45.329 45.100 -0.002 0.000 0.677 219 G HN 0.272 nan 8.290 nan 0.000 0.506 220 L N 1.373 122.589 121.223 -0.013 0.000 1.997 220 L HA -0.135 4.241 4.340 0.060 0.000 0.216 220 L C 2.819 179.697 176.870 0.014 0.000 1.074 220 L CA 3.413 58.243 54.840 -0.017 0.000 0.763 220 L CB -0.708 41.305 42.059 -0.077 0.000 0.890 220 L HN 0.684 nan 8.230 nan 0.000 0.434 221 I N -1.415 119.149 120.570 -0.011 0.000 2.113 221 I HA -0.307 3.899 4.170 0.060 0.000 0.242 221 I C 2.292 178.439 176.117 0.050 0.000 1.064 221 I CA 2.144 63.447 61.300 0.005 0.000 1.320 221 I CB -1.717 36.260 38.000 -0.038 0.000 1.028 221 I HN 0.279 nan 8.210 nan 0.000 0.406 222 D N 0.289 120.713 120.400 0.041 0.000 2.178 222 D HA -0.227 4.449 4.640 0.060 0.000 0.201 222 D C 2.176 178.521 176.300 0.076 0.000 0.980 222 D CA 1.294 55.324 54.000 0.051 0.000 0.842 222 D CB -0.125 40.696 40.800 0.035 0.000 0.948 222 D HN 0.673 nan 8.370 nan 0.000 0.472 223 E N -0.191 120.066 120.200 0.096 0.000 2.077 223 E HA -0.170 4.216 4.350 0.060 0.000 0.193 223 E C 1.932 178.652 176.600 0.200 0.000 0.989 223 E CA 1.066 57.550 56.400 0.139 0.000 0.800 223 E CB -0.025 29.778 29.700 0.172 0.000 0.746 223 E HN 0.216 nan 8.360 nan 0.000 0.452 224 A N 1.705 124.672 122.820 0.246 0.000 1.845 224 A HA -0.222 4.134 4.320 0.060 0.000 0.215 224 A C 2.156 179.852 177.584 0.186 0.000 1.195 224 A CA 1.808 54.051 52.037 0.343 0.000 0.616 224 A CB -0.623 18.581 19.000 0.340 0.000 0.832 224 A HN 0.229 nan 8.150 nan 0.000 0.443 225 K N -0.115 120.337 120.400 0.086 0.000 2.034 225 K HA -0.248 4.108 4.320 0.060 0.000 0.214 225 K C 2.119 178.776 176.600 0.094 0.000 1.051 225 K CA 2.065 58.373 56.287 0.035 0.000 0.931 225 K CB -0.236 32.280 32.500 0.028 0.000 0.715 225 K HN 0.447 nan 8.250 nan 0.000 0.446 226 K N 0.421 120.873 120.400 0.088 0.000 2.032 226 K HA -0.153 4.203 4.320 0.060 0.000 0.209 226 K C 2.187 178.835 176.600 0.081 0.000 1.048 226 K CA 1.742 58.073 56.287 0.073 0.000 0.927 226 K CB -0.204 32.333 32.500 0.061 0.000 0.712 226 K HN 0.199 nan 8.250 nan 0.000 0.441 227 L N -0.359 120.934 121.223 0.116 0.000 2.131 227 L HA -0.200 4.176 4.340 0.060 0.000 0.210 227 L C 2.411 179.370 176.870 0.149 0.000 1.092 227 L CA 0.985 55.898 54.840 0.123 0.000 0.759 227 L CB -0.416 41.735 42.059 0.153 0.000 0.903 227 L HN 0.207 nan 8.230 nan 0.000 0.435 228 Y N 1.006 121.268 120.300 -0.063 0.000 2.200 228 Y HA -0.238 4.347 4.550 0.060 0.000 0.290 228 Y C 2.296 178.116 175.900 -0.133 0.000 1.137 228 Y CA 1.617 59.559 58.100 -0.262 0.000 1.163 228 Y CB -0.054 38.090 38.460 -0.526 0.000 0.988 228 Y HN 0.194 nan 8.280 nan 0.000 0.518 229 D N -0.292 120.118 120.400 0.018 0.000 2.224 229 D HA -0.098 4.578 4.640 0.060 0.000 0.205 229 D C 2.076 178.334 176.300 -0.069 0.000 0.965 229 D CA 0.890 54.864 54.000 -0.044 0.000 0.852 229 D CB -0.221 40.594 40.800 0.025 0.000 0.947 229 D HN 0.392 nan 8.370 nan 0.000 0.494 230 R N -0.170 120.308 120.500 -0.037 0.000 2.193 230 R HA 0.001 4.377 4.340 0.060 0.000 0.229 230 R C 1.344 177.610 176.300 -0.057 0.000 1.110 230 R CA 0.902 56.983 56.100 -0.032 0.000 0.988 230 R CB 0.051 30.347 30.300 -0.007 0.000 0.871 230 R HN 0.212 nan 8.270 nan 0.000 0.458 231 G N 0.250 108.991 108.800 -0.099 0.000 2.134 231 G HA2 -0.180 3.816 3.960 0.060 0.000 0.209 231 G HA3 -0.180 3.816 3.960 0.060 0.000 0.209 231 G C -0.012 174.851 174.900 -0.062 0.000 0.993 231 G CA -0.538 44.496 45.100 -0.109 0.000 0.669 231 G HN 0.092 nan 8.290 nan 0.000 0.519 232 I N 1.799 122.356 120.570 -0.022 0.000 2.363 232 I HA 0.488 4.694 4.170 0.060 0.000 0.292 232 I C 0.938 177.100 176.117 0.074 0.000 1.075 232 I CA 0.246 61.550 61.300 0.007 0.000 1.333 232 I CB -0.135 37.867 38.000 0.003 0.000 1.415 232 I HN 0.626 nan 8.210 nan 0.000 0.502 233 R N 3.581 124.094 120.500 0.023 0.000 2.741 233 R HA 0.385 4.761 4.340 0.060 0.000 0.276 233 R C -1.190 175.107 176.300 -0.005 0.000 1.028 233 R CA -0.849 55.281 56.100 0.049 0.000 0.865 233 R CB 0.780 31.147 30.300 0.111 0.000 1.268 233 R HN 0.230 nan 8.270 nan 0.000 0.475 234 D N -0.544 119.853 120.400 -0.005 0.000 2.723 234 D HA -0.135 4.541 4.640 0.060 0.000 0.236 234 D C -0.778 175.507 176.300 -0.024 0.000 1.138 234 D CA 1.302 55.297 54.000 -0.009 0.000 0.676 234 D CB -1.450 39.352 40.800 0.003 0.000 1.069 234 D HN 0.828 nan 8.370 nan 0.000 0.430 235 C N -2.261 117.005 119.300 -0.057 0.000 2.891 235 C HA 0.508 5.004 4.460 0.060 0.000 0.342 235 C C 1.851 176.784 174.990 -0.096 0.000 1.126 235 C CA -0.653 58.329 59.018 -0.059 0.000 1.322 235 C CB 1.480 29.175 27.740 -0.075 0.000 1.763 235 C HN 0.353 nan 8.230 nan 0.000 0.491 236 Q N 3.091 122.871 119.800 -0.032 0.000 2.165 236 Q HA -0.331 4.045 4.340 0.060 0.000 0.215 236 Q C 1.936 177.862 176.000 -0.124 0.000 1.010 236 Q CA 2.994 58.786 55.803 -0.019 0.000 0.896 236 Q CB -0.770 28.031 28.738 0.104 0.000 0.956 236 Q HN 1.209 nan 8.270 nan 0.000 0.413 237 S N 0.344 115.852 115.700 -0.319 0.000 2.381 237 S HA -0.206 4.300 4.470 0.060 0.000 0.230 237 S C 1.987 176.301 174.600 -0.476 0.000 1.052 237 S CA 1.759 59.566 58.200 -0.653 0.000 1.068 237 S CB -0.854 61.619 63.200 -1.212 0.000 0.918 237 S HN 0.333 nan 8.310 nan 0.000 0.448 238 V N 1.902 121.562 119.914 -0.424 0.000 2.649 238 V HA -0.016 4.139 4.120 0.060 0.000 0.248 238 V C 2.612 178.495 176.094 -0.352 0.000 1.054 238 V CA 1.599 63.598 62.300 -0.501 0.000 1.073 238 V CB -0.724 30.758 31.823 -0.569 0.000 0.699 238 V HN 0.585 nan 8.190 nan 0.000 0.463 239 Q N 0.475 120.148 119.800 -0.213 0.000 2.472 239 Q HA 0.193 4.569 4.340 0.060 0.000 0.208 239 Q C 1.090 177.044 176.000 -0.077 0.000 0.958 239 Q CA 0.405 56.135 55.803 -0.122 0.000 0.932 239 Q CB -0.143 28.551 28.738 -0.072 0.000 1.007 239 Q HN 0.619 nan 8.270 nan 0.000 0.508 240 A N 1.478 124.263 122.820 -0.059 0.000 2.586 240 A HA -0.077 4.279 4.320 0.060 0.000 0.231 240 A C 0.581 178.140 177.584 -0.041 0.000 1.055 240 A CA 0.058 52.084 52.037 -0.018 0.000 0.756 240 A CB -0.033 19.017 19.000 0.082 0.000 0.988 240 A HN 0.501 nan 8.150 nan 0.000 0.509 241 I N 1.962 122.459 120.570 -0.122 0.000 3.407 241 I HA 0.089 4.295 4.170 0.060 0.000 0.308 241 I C 1.167 177.196 176.117 -0.147 0.000 1.151 241 I CA 1.053 62.255 61.300 -0.165 0.000 1.258 241 I CB -0.641 37.166 38.000 -0.321 0.000 1.021 241 I HN 0.739 nan 8.210 nan 0.000 0.543 242 G N -0.742 107.993 108.800 -0.108 0.000 2.529 242 G HA2 -0.035 3.961 3.960 0.060 0.000 0.174 242 G HA3 -0.035 3.961 3.960 0.060 0.000 0.174 242 G C 0.564 175.269 174.900 -0.325 0.000 1.373 242 G CA 0.085 45.059 45.100 -0.210 0.000 0.820 242 G HN 0.403 nan 8.290 nan 0.000 0.962 243 Y N 1.552 121.798 120.300 -0.089 0.000 2.535 243 Y HA 0.150 4.735 4.550 0.060 0.000 0.264 243 Y C 2.637 178.479 175.900 -0.098 0.000 1.087 243 Y CA 0.766 58.816 58.100 -0.084 0.000 1.285 243 Y CB 0.465 38.819 38.460 -0.177 0.000 1.200 243 Y HN 0.178 nan 8.280 nan 0.000 0.514 244 K N 0.692 121.095 120.400 0.005 0.000 2.103 244 K HA -0.149 4.207 4.320 0.060 0.000 0.207 244 K C 0.269 176.913 176.600 0.075 0.000 1.048 244 K CA 1.379 57.663 56.287 -0.005 0.000 0.930 244 K CB -0.355 32.131 32.500 -0.024 0.000 0.716 244 K HN 0.124 nan 8.250 nan 0.000 0.444 248 D N 0.436 120.947 120.400 0.185 0.000 2.269 248 D HA -0.148 4.528 4.640 0.060 0.000 0.208 248 D C 1.617 177.960 176.300 0.073 0.000 0.963 248 D CA 1.391 55.456 54.000 0.108 0.000 0.864 248 D CB 0.072 40.930 40.800 0.097 0.000 0.936 248 D HN 0.461 nan 8.370 nan 0.000 0.505 249 Y N 0.337 120.613 120.300 -0.040 0.000 2.231 249 Y HA -0.007 4.578 4.550 0.059 0.000 0.294 249 Y C 1.866 177.679 175.900 -0.145 0.000 1.120 249 Y CA 0.875 58.929 58.100 -0.076 0.000 1.141 249 Y CB -0.407 38.011 38.460 -0.070 0.000 1.022 249 Y HN -0.142 nan 8.280 nan 0.000 0.523 250 L N 0.820 121.735 121.223 -0.513 0.000 2.042 250 L HA -0.239 4.137 4.340 0.060 0.000 0.210 250 L C 1.916 178.439 176.870 -0.578 0.000 1.076 250 L CA 1.998 56.359 54.840 -0.797 0.000 0.749 250 L CB -1.428 39.910 42.059 -1.202 0.000 0.893 250 L HN 0.323 nan 8.230 nan 0.000 0.432 251 D N -0.050 120.144 120.400 -0.344 0.000 2.265 251 D HA -0.081 4.595 4.640 0.060 0.000 0.208 251 D C 1.532 177.757 176.300 -0.124 0.000 0.977 251 D CA 1.270 55.204 54.000 -0.110 0.000 0.871 251 D CB 0.030 40.837 40.800 0.011 0.000 0.925 251 D HN 0.502 nan 8.370 nan 0.000 0.485 252 G N 0.566 109.246 108.800 -0.201 0.000 2.164 252 G HA2 -0.275 3.721 3.960 0.060 0.000 0.212 252 G HA3 -0.275 3.721 3.960 0.060 0.000 0.212 252 G C 0.625 175.482 174.900 -0.071 0.000 1.031 252 G CA 0.240 45.244 45.100 -0.161 0.000 0.730 252 G HN 0.389 nan 8.290 nan 0.000 0.501 253 N N -1.217 117.460 118.700 -0.040 0.000 2.415 253 N HA 0.338 5.114 4.740 0.060 0.000 0.174 253 N C 0.772 176.295 175.510 0.023 0.000 1.048 253 N CA 0.891 53.942 53.050 0.001 0.000 0.895 253 N CB 0.859 39.356 38.487 0.017 0.000 1.036 253 N HN 0.796 nan 8.380 nan 0.000 0.449 254 V N -1.818 118.127 119.914 0.052 0.000 3.159 254 V HA 0.529 4.685 4.120 0.060 0.000 0.308 254 V C 0.134 176.325 176.094 0.162 0.000 1.190 254 V CA -1.129 61.221 62.300 0.082 0.000 1.037 254 V CB 1.224 33.094 31.823 0.078 0.000 1.060 254 V HN 0.074 nan 8.190 nan 0.000 0.437 255 T N -0.232 114.399 114.554 0.128 0.000 2.849 255 T HA 0.394 4.780 4.350 0.060 0.000 0.284 255 T C 0.962 175.720 174.700 0.096 0.000 1.004 255 T CA 0.307 62.504 62.100 0.160 0.000 1.021 255 T CB 1.242 70.150 68.868 0.068 0.000 1.013 255 T HN 1.062 nan 8.240 nan 0.000 0.527 256 L N 1.414 122.595 121.223 -0.070 0.000 1.990 256 L HA -0.123 4.253 4.340 0.060 0.000 0.213 256 L C 2.764 179.481 176.870 -0.255 0.000 1.072 256 L CA 2.620 57.155 54.840 -0.509 0.000 0.755 256 L CB -1.197 40.526 42.059 -0.560 0.000 0.889 256 L HN 0.992 nan 8.230 nan 0.000 0.432 257 E N -1.165 118.953 120.200 -0.137 0.000 2.110 257 E HA -0.267 4.119 4.350 0.060 0.000 0.193 257 E C 1.857 178.417 176.600 -0.067 0.000 0.988 257 E CA 1.614 57.958 56.400 -0.094 0.000 0.804 257 E CB -0.615 29.050 29.700 -0.059 0.000 0.745 257 E HN 0.667 nan 8.360 nan 0.000 0.458 258 E N 0.956 121.131 120.200 -0.041 0.000 2.110 258 E HA -0.170 4.216 4.350 0.060 0.000 0.193 258 E C 2.156 178.741 176.600 -0.025 0.000 0.988 258 E CA 1.052 57.440 56.400 -0.020 0.000 0.804 258 E CB -0.166 29.538 29.700 0.007 0.000 0.745 258 E HN 0.459 nan 8.360 nan 0.000 0.458 259 A N 1.414 124.213 122.820 -0.035 0.000 1.845 259 A HA -0.192 4.164 4.320 0.060 0.000 0.215 259 A C 2.214 179.761 177.584 -0.061 0.000 1.195 259 A CA 1.195 53.213 52.037 -0.032 0.000 0.616 259 A CB -0.732 18.244 19.000 -0.040 0.000 0.832 259 A HN 0.137 nan 8.150 nan 0.000 0.443 260 I N -0.093 120.417 120.570 -0.099 0.000 2.145 260 I HA -0.315 3.891 4.170 0.060 0.000 0.244 260 I C 2.442 178.518 176.117 -0.068 0.000 1.075 260 I CA 2.000 63.244 61.300 -0.094 0.000 1.332 260 I CB -0.456 37.480 38.000 -0.107 0.000 1.033 260 I HN 0.468 nan 8.210 nan 0.000 0.410 261 D N 0.564 120.929 120.400 -0.058 0.000 2.097 261 D HA -0.170 4.506 4.640 0.060 0.000 0.195 261 D C 2.011 178.284 176.300 -0.045 0.000 0.989 261 D CA 1.948 55.919 54.000 -0.047 0.000 0.827 261 D CB 0.050 40.828 40.800 -0.038 0.000 0.966 261 D HN 0.252 nan 8.370 nan 0.000 0.456 262 T N 1.206 115.738 114.554 -0.038 0.000 2.881 262 T HA -0.154 4.232 4.350 0.060 0.000 0.270 262 T C 1.798 176.474 174.700 -0.041 0.000 1.068 262 T CA 0.663 62.743 62.100 -0.032 0.000 1.131 262 T CB -0.204 68.654 68.868 -0.018 0.000 0.871 262 T HN 0.104 nan 8.240 nan 0.000 0.479 263 L N 1.230 122.423 121.223 -0.050 0.000 2.056 263 L HA 0.050 4.426 4.340 0.060 0.000 0.207 263 L C 2.054 178.888 176.870 -0.061 0.000 1.078 263 L CA 1.751 56.555 54.840 -0.061 0.000 0.749 263 L CB -0.485 41.528 42.059 -0.076 0.000 0.901 263 L HN 0.063 nan 8.230 nan 0.000 0.433 264 K N -0.737 119.627 120.400 -0.059 0.000 2.103 264 K HA -0.150 4.206 4.320 0.060 0.000 0.204 264 K C 2.261 178.815 176.600 -0.077 0.000 1.052 264 K CA 1.316 57.567 56.287 -0.060 0.000 0.945 264 K CB -0.219 32.248 32.500 -0.055 0.000 0.722 264 K HN 0.294 nan 8.250 nan 0.000 0.443 265 R N 1.242 121.697 120.500 -0.074 0.000 2.075 265 R HA -0.084 4.292 4.340 0.060 0.000 0.232 265 R C 1.564 177.821 176.300 -0.071 0.000 1.126 265 R CA 1.459 57.506 56.100 -0.088 0.000 0.963 265 R CB -0.018 30.244 30.300 -0.063 0.000 0.858 265 R HN 0.129 nan 8.270 nan 0.000 0.435 266 N N 0.007 118.680 118.700 -0.045 0.000 2.396 266 N HA -0.057 4.719 4.740 0.060 0.000 0.180 266 N C 1.492 177.003 175.510 0.003 0.000 1.028 266 N CA 1.104 54.141 53.050 -0.022 0.000 0.893 266 N CB 0.046 38.513 38.487 -0.032 0.000 0.967 266 N HN 0.149 nan 8.380 nan 0.000 0.440 267 S N 0.605 116.296 115.700 -0.015 0.000 2.377 267 S HA 0.086 4.592 4.470 0.060 0.000 0.223 267 S C 1.859 176.492 174.600 0.054 0.000 1.030 267 S CA 0.449 58.668 58.200 0.031 0.000 0.970 267 S CB 0.211 63.413 63.200 0.004 0.000 0.830 267 S HN 0.316 nan 8.310 nan 0.000 0.473 268 R N 1.050 121.508 120.500 -0.070 0.000 2.096 268 R HA 0.048 4.424 4.340 0.060 0.000 0.235 268 R C 2.457 178.687 176.300 -0.117 0.000 1.127 268 R CA 1.022 56.985 56.100 -0.227 0.000 0.968 268 R CB -0.179 29.718 30.300 -0.672 0.000 0.861 268 R HN 0.319 nan 8.270 nan 0.000 0.440 269 R N -0.727 119.742 120.500 -0.051 0.000 2.090 269 R HA -0.132 4.244 4.340 0.060 0.000 0.228 269 R C 2.043 178.413 176.300 0.117 0.000 1.110 269 R CA 1.323 57.439 56.100 0.026 0.000 0.973 269 R CB -0.341 29.974 30.300 0.024 0.000 0.869 269 R HN 0.292 nan 8.270 nan 0.000 0.440 270 Y N 1.371 121.677 120.300 0.009 0.000 2.133 270 Y HA -0.238 4.320 4.550 0.012 0.000 0.287 270 Y C 2.433 178.374 175.900 0.069 0.000 1.134 270 Y CA 1.464 59.581 58.100 0.028 0.000 1.133 270 Y CB -0.263 38.203 38.460 0.009 0.000 0.987 270 Y HN 0.067 nan 8.280 nan 0.000 0.502 271 A N 0.774 123.679 122.820 0.142 0.000 1.903 271 A HA -0.357 3.999 4.320 0.060 0.000 0.219 271 A C 2.255 179.877 177.584 0.062 0.000 1.191 271 A CA 2.435 54.529 52.037 0.095 0.000 0.638 271 A CB -1.028 18.100 19.000 0.214 0.000 0.823 271 A HN 0.601 nan 8.150 nan 0.000 0.451 272 K N -0.584 119.895 120.400 0.133 0.000 2.001 272 K HA -0.223 4.132 4.320 0.060 0.000 0.214 272 K C 2.291 178.918 176.600 0.045 0.000 1.050 272 K CA 1.764 58.125 56.287 0.122 0.000 0.934 272 K CB -0.278 32.324 32.500 0.171 0.000 0.718 272 K HN 0.457 nan 8.250 nan 0.000 0.443 273 R N 0.056 120.556 120.500 -0.001 0.000 2.103 273 R HA -0.157 4.219 4.340 0.060 0.000 0.242 273 R C 2.627 178.900 176.300 -0.046 0.000 1.142 273 R CA 1.751 57.839 56.100 -0.021 0.000 0.960 273 R CB -0.194 30.080 30.300 -0.043 0.000 0.858 273 R HN 0.383 nan 8.270 nan 0.000 0.439 274 Q N 0.464 120.154 119.800 -0.184 0.000 2.083 274 Q HA -0.074 4.302 4.340 0.060 0.000 0.198 274 Q C 2.236 178.345 176.000 0.181 0.000 0.969 274 Q CA 0.944 56.676 55.803 -0.119 0.000 0.838 274 Q CB -0.135 28.453 28.738 -0.249 0.000 0.900 274 Q HN 0.400 nan 8.270 nan 0.000 0.436 275 L N 0.504 121.825 121.223 0.163 0.000 2.083 275 L HA -0.183 4.193 4.340 0.060 0.000 0.209 275 L C 1.960 178.926 176.870 0.160 0.000 1.083 275 L CA 1.266 56.234 54.840 0.213 0.000 0.752 275 L CB -0.162 41.952 42.059 0.091 0.000 0.899 275 L HN 0.236 nan 8.230 nan 0.000 0.433 276 T N -2.040 112.580 114.554 0.109 0.000 2.896 276 T HA -0.207 4.179 4.350 0.060 0.000 0.263 276 T C 1.176 175.946 174.700 0.117 0.000 1.050 276 T CA 1.059 63.198 62.100 0.065 0.000 1.140 276 T CB -0.317 68.573 68.868 0.036 0.000 0.877 276 T HN 0.516 nan 8.240 nan 0.000 0.457 277 W N 0.998 122.271 121.300 -0.045 0.000 2.354 277 W HA -0.085 4.601 4.660 0.043 0.000 0.315 277 W C 1.574 178.064 176.519 -0.048 0.000 1.206 277 W CA 1.173 58.442 57.345 -0.125 0.000 1.290 277 W CB -0.455 28.814 29.460 -0.318 0.000 1.152 277 W HN 0.200 nan 8.180 nan 0.000 0.489 278 F N 0.072 120.410 119.950 0.647 0.000 2.293 278 F HA -0.118 4.446 4.527 0.063 0.000 0.300 278 F C 2.516 178.653 175.800 0.562 0.000 1.086 278 F CA 0.870 59.242 58.000 0.621 0.000 1.375 278 F CB -0.457 38.905 39.000 0.602 0.000 1.045 278 F HN -0.286 nan 8.300 nan 0.000 0.516 279 R N 0.486 121.300 120.500 0.523 0.000 2.152 279 R HA -0.165 4.211 4.340 0.060 0.000 0.232 279 R C 1.716 178.098 176.300 0.137 0.000 1.117 279 R CA 1.346 57.556 56.100 0.183 0.000 0.981 279 R CB -0.895 29.317 30.300 -0.147 0.000 0.870 279 R HN 0.385 nan 8.270 nan 0.000 0.451 280 N N 1.001 119.740 118.700 0.064 0.000 2.148 280 N HA -0.127 4.649 4.740 0.060 0.000 0.186 280 N C 0.442 175.931 175.510 -0.036 0.000 1.031 280 N CA 0.891 53.904 53.050 -0.062 0.000 0.848 280 N CB 0.005 38.351 38.487 -0.234 0.000 1.005 280 N HN -0.112 nan 8.380 nan 0.000 0.427 281 K N 0.790 121.159 120.400 -0.051 0.000 2.419 281 K HA 0.206 4.562 4.320 0.060 0.000 0.282 281 K C 0.015 176.703 176.600 0.146 0.000 1.056 281 K CA -0.212 56.086 56.287 0.019 0.000 1.035 281 K CB 0.408 32.949 32.500 0.069 0.000 0.921 281 K HN 0.378 nan 8.250 nan 0.000 0.472 282 A N 4.234 127.117 122.820 0.105 0.000 2.227 282 A HA 0.009 4.365 4.320 0.060 0.000 0.279 282 A C 0.315 177.972 177.584 0.122 0.000 1.367 282 A CA 0.666 52.773 52.037 0.117 0.000 0.824 282 A CB -0.300 18.748 19.000 0.080 0.000 1.214 282 A HN 1.125 nan 8.150 nan 0.000 0.514 283 N N -2.989 115.769 118.700 0.096 0.000 2.693 283 N HA -0.152 4.624 4.740 0.060 0.000 0.249 283 N C -0.879 174.655 175.510 0.040 0.000 1.119 283 N CA 0.442 53.541 53.050 0.080 0.000 0.717 283 N CB -0.946 37.600 38.487 0.097 0.000 1.071 283 N HN 0.336 nan 8.380 nan 0.000 0.555 284 V N 1.291 121.211 119.914 0.010 0.000 2.376 284 V HA 0.209 4.364 4.120 0.060 0.000 0.287 284 V C 0.337 176.224 176.094 -0.345 0.000 1.015 284 V CA -0.491 61.696 62.300 -0.188 0.000 0.834 284 V CB 1.733 33.414 31.823 -0.237 0.000 1.001 284 V HN 0.026 nan 8.190 nan 0.000 0.428 285 T N 4.629 118.969 114.554 -0.357 0.000 2.814 285 T HA 0.298 4.684 4.350 0.060 0.000 0.297 285 T C -0.523 173.730 174.700 -0.745 0.000 0.956 285 T CA 0.052 61.861 62.100 -0.483 0.000 1.123 285 T CB 0.325 68.849 68.868 -0.573 0.000 0.902 285 T HN 0.556 nan 8.240 nan 0.000 0.528 286 W N 2.647 123.608 121.300 -0.565 0.000 2.469 286 W HA 0.640 5.334 4.660 0.058 0.000 0.320 286 W C -0.795 175.252 176.519 -0.785 0.000 1.086 286 W CA -0.987 56.071 57.345 -0.478 0.000 1.211 286 W CB 0.857 30.172 29.460 -0.241 0.000 1.298 286 W HN 0.513 nan 8.180 nan 0.000 0.525 287 F N 3.199 123.218 119.950 0.114 0.000 2.539 287 F HA 0.219 4.782 4.527 0.059 0.000 0.318 287 F C 0.300 176.141 175.800 0.068 0.000 1.135 287 F CA -1.134 56.882 58.000 0.026 0.000 0.915 287 F CB 1.315 40.282 39.000 -0.055 0.000 1.176 287 F HN 0.276 nan 8.300 nan 0.000 0.440 291 D N 0.939 121.382 120.400 0.072 0.000 2.708 291 D HA -0.118 4.558 4.640 0.060 0.000 0.236 291 D C 0.025 176.363 176.300 0.062 0.000 1.146 291 D CA 1.226 55.267 54.000 0.068 0.000 0.662 291 D CB -1.106 39.720 40.800 0.043 0.000 1.059 291 D HN 0.621 nan 8.370 nan 0.000 0.428 292 V N 0.161 120.119 119.914 0.073 0.000 2.994 292 V HA 0.405 4.561 4.120 0.060 0.000 0.318 292 V C -0.458 175.685 176.094 0.082 0.000 1.085 292 V CA -0.774 61.543 62.300 0.028 0.000 0.998 292 V CB 2.306 34.093 31.823 -0.060 0.000 1.063 292 V HN 0.055 nan 8.190 nan 0.000 0.447 293 D N 2.877 123.308 120.400 0.052 0.000 2.339 293 D HA 0.183 4.858 4.640 0.060 0.000 0.241 293 D C 0.593 176.950 176.300 0.095 0.000 1.183 293 D CA 0.074 54.138 54.000 0.107 0.000 0.859 293 D CB 0.582 41.421 40.800 0.065 0.000 1.067 293 D HN 0.386 nan 8.370 nan 0.000 0.484 294 F N 1.677 121.629 119.950 0.002 0.000 2.307 294 F HA -0.108 4.453 4.527 0.058 0.000 0.301 294 F C 1.886 177.683 175.800 -0.005 0.000 1.076 294 F CA 0.788 58.786 58.000 -0.004 0.000 1.383 294 F CB -0.031 38.964 39.000 -0.007 0.000 1.055 294 F HN 0.405 nan 8.300 nan 0.000 0.526 295 D N -0.631 119.860 120.400 0.151 0.000 2.371 295 D HA -0.062 4.614 4.640 0.060 0.000 0.221 295 D C 1.986 178.312 176.300 0.044 0.000 0.986 295 D CA 0.758 54.809 54.000 0.086 0.000 0.899 295 D CB 0.112 40.954 40.800 0.070 0.000 0.902 295 D HN 0.162 nan 8.370 nan 0.000 0.530 296 K N -0.198 120.214 120.400 0.019 0.000 2.267 296 K HA 0.141 4.497 4.320 0.060 0.000 0.213 296 K C 1.795 178.369 176.600 -0.044 0.000 1.060 296 K CA 0.248 56.532 56.287 -0.006 0.000 0.935 296 K CB 0.197 32.693 32.500 -0.007 0.000 1.096 296 K HN -0.279 nan 8.250 nan 0.000 0.468 297 K N 1.100 121.437 120.400 -0.104 0.000 2.074 297 K HA -0.131 4.225 4.320 0.060 0.000 0.209 297 K C 1.305 177.800 176.600 -0.177 0.000 1.048 297 K CA 0.582 56.762 56.287 -0.178 0.000 0.926 297 K CB -0.667 31.641 32.500 -0.320 0.000 0.713 297 K HN 0.124 nan 8.250 nan 0.000 0.444 301 I N 1.785 122.203 120.570 -0.254 0.000 2.163 301 I HA -0.227 3.979 4.170 0.060 0.000 0.240 301 I C 2.557 178.705 176.117 0.053 0.000 1.081 301 I CA 1.835 62.933 61.300 -0.337 0.000 1.353 301 I CB -0.695 37.014 38.000 -0.485 0.000 1.054 301 I HN 0.324 nan 8.210 nan 0.000 0.407 302 H N 1.287 120.329 119.070 -0.047 0.000 2.265 302 H HA -0.305 4.287 4.556 0.060 0.000 0.293 302 H C 2.240 177.585 175.328 0.029 0.000 1.089 302 H CA 2.372 58.427 56.048 0.011 0.000 1.244 302 H CB -0.008 29.757 29.762 0.005 0.000 1.355 302 H HN 0.274 nan 8.280 nan 0.000 0.485 303 N N -0.057 118.642 118.700 -0.003 0.000 2.043 303 N HA -0.234 4.542 4.740 0.060 0.000 0.193 303 N C 2.003 177.541 175.510 0.047 0.000 1.037 303 N CA 1.784 54.792 53.050 -0.070 0.000 0.851 303 N CB -0.640 37.816 38.487 -0.051 0.000 1.027 303 N HN 0.427 nan 8.380 nan 0.000 0.422 304 F N 0.780 120.744 119.950 0.023 0.000 2.091 304 F HA -0.145 4.418 4.527 0.061 0.000 0.299 304 F C 1.972 177.814 175.800 0.070 0.000 1.103 304 F CA 1.547 59.591 58.000 0.074 0.000 1.228 304 F CB -0.290 38.814 39.000 0.173 0.000 0.984 304 F HN 0.114 nan 8.300 nan 0.000 0.477 305 I N 0.444 120.971 120.570 -0.072 0.000 2.142 305 I HA -0.323 3.883 4.170 0.060 0.000 0.240 305 I C 2.811 178.836 176.117 -0.152 0.000 1.078 305 I CA 1.250 62.454 61.300 -0.161 0.000 1.343 305 I CB -1.132 36.897 38.000 0.048 0.000 1.046 305 I HN 0.292 nan 8.210 nan 0.000 0.405 306 A N 1.108 123.918 122.820 -0.017 0.000 1.892 306 A HA -0.203 4.153 4.320 0.060 0.000 0.218 306 A C 2.417 179.952 177.584 -0.083 0.000 1.188 306 A CA 2.290 54.322 52.037 -0.008 0.000 0.631 306 A CB -1.576 17.441 19.000 0.029 0.000 0.822 306 A HN 0.494 nan 8.150 nan 0.000 0.447 307 G N -0.666 108.059 108.800 -0.124 0.000 2.453 307 G HA2 -0.284 3.712 3.960 0.060 0.000 0.215 307 G HA3 -0.284 3.712 3.960 0.060 0.000 0.215 307 G C 1.656 176.447 174.900 -0.181 0.000 1.201 307 G CA 1.265 46.286 45.100 -0.131 0.000 0.784 307 G HN 0.591 nan 8.290 nan 0.000 0.545 308 K N -0.115 120.079 120.400 -0.344 0.000 2.103 308 K HA 0.014 4.370 4.320 0.060 0.000 0.207 308 K C 2.559 179.044 176.600 -0.193 0.000 1.048 308 K CA 0.920 57.009 56.287 -0.330 0.000 0.930 308 K CB -0.283 31.848 32.500 -0.614 0.000 0.716 308 K HN 0.330 nan 8.250 nan 0.000 0.444 309 L N 0.619 121.737 121.223 -0.174 0.000 2.042 309 L HA -0.218 4.158 4.340 0.060 0.000 0.210 309 L C 2.298 179.127 176.870 -0.069 0.000 1.076 309 L CA 1.590 56.368 54.840 -0.103 0.000 0.749 309 L CB -0.260 41.750 42.059 -0.082 0.000 0.893 309 L HN 0.306 nan 8.230 nan 0.000 0.432 310 E N -0.448 119.713 120.200 -0.065 0.000 2.107 310 E HA -0.226 4.160 4.350 0.060 0.000 0.191 310 E C 2.021 178.597 176.600 -0.040 0.000 0.982 310 E CA 1.213 57.586 56.400 -0.044 0.000 0.809 310 E CB 0.102 29.780 29.700 -0.037 0.000 0.756 310 E HN 0.617 nan 8.360 nan 0.000 0.459 311 E N 1.305 121.476 120.200 -0.049 0.000 2.028 311 E HA -0.199 4.187 4.350 0.060 0.000 0.191 311 E C 1.793 178.376 176.600 -0.028 0.000 0.988 311 E CA 0.910 57.289 56.400 -0.035 0.000 0.799 311 E CB -0.259 29.419 29.700 -0.037 0.000 0.755 311 E HN 0.012 nan 8.360 nan 0.000 0.447 312 K N 0.999 121.378 120.400 -0.034 0.000 2.218 312 K HA -0.098 4.258 4.320 0.060 0.000 0.205 312 K C 1.141 177.730 176.600 -0.019 0.000 1.046 312 K CA 1.339 57.613 56.287 -0.022 0.000 0.933 312 K CB -0.241 32.246 32.500 -0.023 0.000 0.728 312 K HN 0.221 nan 8.250 nan 0.000 0.454 313 S N 2.289 117.975 115.700 -0.024 0.000 4.087 313 S HA 0.078 4.584 4.470 0.060 0.000 0.213 313 S C 0.092 174.681 174.600 -0.019 0.000 1.415 313 S CA -0.788 57.398 58.200 -0.022 0.000 0.893 313 S CB -0.099 63.085 63.200 -0.027 0.000 1.529 313 S HN 0.092 nan 8.310 nan 0.000 0.457 314 K N 0.000 120.391 120.400 -0.015 0.000 2.780 314 K HA 0.000 4.356 4.320 0.060 0.000 0.191 314 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 314 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 314 K HN 0.000 nan 8.250 nan 0.000 0.543