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 2vvh_1_B DATA FIRST_RESID 2 DATA SEQUENCE SAIKPDMKIN LRMEGNVNGH HFVIDGDGTG KPFEGKQSMD LEVKEGGPLP DATA SEQUENCE FAFDILTTAF XXXNRVFAEY PDHIQDYFKQ SFPKGYSWER SLTFEDGGIC DATA SEQUENCE IARNDITMEG DTFYNKVRFH GVNFPANGPV MQKKTLKWEP STEKMYVRDG DATA SEQUENCE VLTGDITMAL LLEGNAHYRC DSRTTYKAKE KGVKLPGYHL VDHCIEILSH DATA SEQUENCE DKDYNKVKLY EHAVAHSGLP DN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.653 174.600 0.088 0.000 1.055 2 S CA 0.000 58.250 58.200 0.084 0.000 1.107 2 S CB 0.000 63.233 63.200 0.056 0.000 0.593 3 A N 1.448 124.324 122.820 0.094 0.000 1.972 3 A HA 0.314 4.635 4.320 0.002 0.000 0.219 3 A C 0.772 178.382 177.584 0.043 0.000 1.169 3 A CA 0.896 52.981 52.037 0.081 0.000 0.635 3 A CB -0.568 18.509 19.000 0.128 0.000 0.810 3 A HN 0.567 nan 8.150 nan 0.000 0.446 4 I N 1.011 121.623 120.570 0.071 0.000 2.331 4 I HA 0.200 4.372 4.170 0.002 0.000 0.292 4 I C -0.273 175.934 176.117 0.150 0.000 0.998 4 I CA -0.680 60.626 61.300 0.010 0.000 1.267 4 I CB 1.401 39.356 38.000 -0.075 0.000 1.386 4 I HN 0.012 nan 8.210 nan 0.000 0.476 5 K N 7.046 127.493 120.400 0.077 0.000 2.087 5 K HA 0.353 4.674 4.320 0.002 0.000 0.255 5 K C -1.824 174.942 176.600 0.276 0.000 0.988 5 K CA -2.035 54.347 56.287 0.158 0.000 0.915 5 K CB 0.641 33.172 32.500 0.053 0.000 1.043 5 K HN 0.141 nan 8.250 nan 0.000 0.457 6 P HA -0.098 nan 4.420 nan 0.000 0.218 6 P C -0.498 176.941 177.300 0.233 0.000 1.148 6 P CA 1.401 64.707 63.100 0.344 0.000 0.822 6 P CB 0.373 32.180 31.700 0.178 0.000 0.784 7 D N -0.514 119.980 120.400 0.156 0.000 2.492 7 D HA 0.318 4.960 4.640 0.002 0.000 0.248 7 D C -0.061 176.301 176.300 0.103 0.000 1.101 7 D CA -0.107 53.972 54.000 0.132 0.000 0.840 7 D CB 1.347 42.202 40.800 0.092 0.000 1.209 7 D HN -0.115 nan 8.370 nan 0.000 0.524 8 M N 1.162 120.853 119.600 0.153 0.000 2.644 8 M HA 0.378 4.859 4.480 0.002 0.000 0.304 8 M C -0.073 176.304 176.300 0.129 0.000 1.215 8 M CA -0.631 54.732 55.300 0.105 0.000 0.871 8 M CB 2.651 35.347 32.600 0.161 0.000 1.740 8 M HN -0.005 nan 8.290 nan 0.000 0.464 9 K N 1.264 121.684 120.400 0.033 0.000 2.123 9 K HA 0.830 5.152 4.320 0.002 0.000 0.248 9 K C -1.079 175.551 176.600 0.050 0.000 0.969 9 K CA -0.585 55.715 56.287 0.022 0.000 0.882 9 K CB 1.869 34.347 32.500 -0.037 0.000 1.080 9 K HN 0.527 nan 8.250 nan 0.000 0.441 10 I N 1.358 121.944 120.570 0.027 0.000 2.478 10 I HA 0.225 4.396 4.170 0.002 0.000 0.287 10 I C -0.650 175.440 176.117 -0.044 0.000 1.042 10 I CA -0.681 60.649 61.300 0.050 0.000 1.067 10 I CB 1.750 39.803 38.000 0.088 0.000 1.233 10 I HN 0.500 nan 8.210 nan 0.000 0.431 11 N N 7.474 126.094 118.700 -0.134 0.000 2.362 11 N HA 0.693 5.435 4.740 0.002 0.000 0.298 11 N C -1.851 173.685 175.510 0.044 0.000 1.048 11 N CA -0.438 52.556 53.050 -0.094 0.000 0.858 11 N CB 2.537 40.880 38.487 -0.240 0.000 1.218 11 N HN 0.631 nan 8.380 nan 0.000 0.488 12 L N 2.454 123.738 121.223 0.101 0.000 2.455 12 L HA 0.548 4.889 4.340 0.002 0.000 0.264 12 L C -1.431 175.539 176.870 0.167 0.000 0.968 12 L CA -0.755 54.180 54.840 0.159 0.000 0.827 12 L CB 1.983 44.160 42.059 0.196 0.000 1.317 12 L HN 0.566 nan 8.230 nan 0.000 0.407 13 R N 4.921 125.525 120.500 0.172 0.000 2.451 13 R HA 0.568 4.909 4.340 0.002 0.000 0.307 13 R C -1.340 175.057 176.300 0.163 0.000 0.965 13 R CA -0.374 55.822 56.100 0.160 0.000 0.865 13 R CB 1.505 31.881 30.300 0.128 0.000 1.174 13 R HN 0.761 nan 8.270 nan 0.000 0.455 14 M N 2.886 122.613 119.600 0.213 0.000 2.336 14 M HA 0.426 4.907 4.480 0.002 0.000 0.342 14 M C -1.136 175.229 176.300 0.109 0.000 1.128 14 M CA -0.334 55.076 55.300 0.183 0.000 1.016 14 M CB 1.562 34.337 32.600 0.293 0.000 1.665 14 M HN 0.718 nan 8.290 nan 0.000 0.445 15 E N 2.914 123.103 120.200 -0.019 0.000 2.293 15 E HA 0.771 5.122 4.350 0.002 0.000 0.270 15 E C -1.282 175.046 176.600 -0.453 0.000 0.879 15 E CA -0.676 55.601 56.400 -0.205 0.000 0.756 15 E CB 2.418 32.068 29.700 -0.083 0.000 1.208 15 E HN 0.958 nan 8.360 nan 0.000 0.428 16 G N 2.161 110.335 108.800 -1.044 0.000 2.548 16 G HA2 0.273 4.234 3.960 0.002 0.000 0.301 16 G HA3 0.273 4.234 3.960 0.002 0.000 0.301 16 G C -1.736 172.371 174.900 -1.321 0.000 1.349 16 G CA -0.623 43.736 45.100 -1.235 0.000 0.792 16 G HN 0.413 nan 8.290 nan 0.000 0.481 17 N N -0.524 117.773 118.700 -0.671 0.000 2.542 17 N HA 0.482 5.224 4.740 0.002 0.000 0.288 17 N C -1.771 173.850 175.510 0.185 0.000 1.115 17 N CA -0.195 52.809 53.050 -0.077 0.000 0.924 17 N CB 2.222 40.788 38.487 0.131 0.000 1.526 17 N HN 0.396 nan 8.380 nan 0.000 0.515 18 V N 3.960 124.054 119.914 0.300 0.000 2.487 18 V HA 0.383 4.504 4.120 0.002 0.000 0.298 18 V C 0.789 176.967 176.094 0.140 0.000 1.028 18 V CA -0.632 61.721 62.300 0.088 0.000 0.860 18 V CB 1.220 32.696 31.823 -0.577 0.000 0.991 18 V HN 0.919 nan 8.190 nan 0.000 0.427 19 N N 3.477 122.279 118.700 0.169 0.000 2.741 19 N HA -0.205 4.536 4.740 0.002 0.000 0.251 19 N C 0.973 176.595 175.510 0.186 0.000 1.112 19 N CA 1.939 55.094 53.050 0.176 0.000 0.750 19 N CB -0.951 37.630 38.487 0.157 0.000 1.119 19 N HN 1.675 nan 8.380 nan 0.000 0.561 20 G N -1.622 107.296 108.800 0.196 0.000 2.176 20 G HA2 -0.340 3.622 3.960 0.002 0.000 0.253 20 G HA3 -0.340 3.622 3.960 0.002 0.000 0.253 20 G C -0.166 174.875 174.900 0.235 0.000 0.979 20 G CA 0.474 45.684 45.100 0.183 0.000 0.641 20 G HN 0.920 nan 8.290 nan 0.000 0.530 21 H N 0.053 119.253 119.070 0.217 0.000 2.597 21 H HA 0.606 5.163 4.556 0.002 0.000 0.303 21 H C 0.409 175.950 175.328 0.355 0.000 1.057 21 H CA -0.566 55.651 56.048 0.282 0.000 1.261 21 H CB 0.313 30.269 29.762 0.323 0.000 1.397 21 H HN 0.424 nan 8.280 nan 0.000 0.461 22 H N 4.923 123.975 119.070 -0.030 0.000 2.629 22 H HA 0.318 4.875 4.556 0.002 0.000 0.357 22 H C -0.966 174.427 175.328 0.107 0.000 1.121 22 H CA 0.217 56.239 56.048 -0.044 0.000 1.406 22 H CB 0.222 29.930 29.762 -0.090 0.000 1.456 22 H HN 0.531 nan 8.280 nan 0.000 0.579 23 F N 1.274 120.928 119.950 -0.492 0.000 2.668 23 F HA 0.605 5.133 4.527 0.002 0.000 0.309 23 F C -2.107 173.514 175.800 -0.298 0.000 1.117 23 F CA -1.188 56.687 58.000 -0.207 0.000 0.951 23 F CB 0.615 39.660 39.000 0.076 0.000 1.323 23 F HN 0.284 nan 8.300 nan 0.000 0.451 24 V N 2.928 122.930 119.914 0.146 0.000 2.638 24 V HA 0.592 4.714 4.120 0.002 0.000 0.306 24 V C -0.618 175.626 176.094 0.251 0.000 1.052 24 V CA -0.673 61.710 62.300 0.139 0.000 0.885 24 V CB 1.886 33.772 31.823 0.105 0.000 0.999 24 V HN 0.745 nan 8.190 nan 0.000 0.424 25 I N 3.401 124.139 120.570 0.281 0.000 2.499 25 I HA 0.476 4.647 4.170 0.002 0.000 0.288 25 I C -1.039 175.209 176.117 0.218 0.000 1.048 25 I CA -0.481 60.982 61.300 0.273 0.000 1.062 25 I CB 2.183 40.417 38.000 0.390 0.000 1.238 25 I HN 0.482 nan 8.210 nan 0.000 0.426 26 D N 4.244 124.728 120.400 0.141 0.000 2.193 26 D HA 0.650 5.292 4.640 0.002 0.000 0.249 26 D C -0.014 176.319 176.300 0.055 0.000 1.034 26 D CA -0.034 54.030 54.000 0.107 0.000 0.902 26 D CB 2.243 43.093 40.800 0.083 0.000 1.182 26 D HN 0.702 nan 8.370 nan 0.000 0.436 27 G N 0.191 109.024 108.800 0.055 0.000 2.662 27 G HA2 0.473 4.435 3.960 0.002 0.000 0.302 27 G HA3 0.473 4.435 3.960 0.002 0.000 0.302 27 G C -1.572 173.336 174.900 0.013 0.000 1.389 27 G CA -0.619 44.483 45.100 0.002 0.000 0.998 27 G HN 0.344 nan 8.290 nan 0.000 0.502 28 D N 0.406 120.799 120.400 -0.011 0.000 2.757 28 D HA 0.687 5.328 4.640 0.002 0.000 0.249 28 D C 0.344 176.631 176.300 -0.023 0.000 1.168 28 D CA -0.015 53.978 54.000 -0.011 0.000 0.870 28 D CB 1.681 42.478 40.800 -0.005 0.000 1.411 28 D HN 0.707 nan 8.370 nan 0.000 0.525 29 G N 0.966 109.752 108.800 -0.023 0.000 2.749 29 G HA2 0.718 4.679 3.960 0.002 0.000 0.300 29 G HA3 0.718 4.679 3.960 0.002 0.000 0.300 29 G C -1.114 173.771 174.900 -0.025 0.000 1.352 29 G CA -0.515 44.566 45.100 -0.032 0.000 0.789 29 G HN 0.627 nan 8.290 nan 0.000 0.509 30 T N -3.213 111.319 114.554 -0.036 0.000 2.883 30 T HA 0.847 5.199 4.350 0.002 0.000 0.301 30 T C -0.174 174.492 174.700 -0.055 0.000 1.158 30 T CA -0.095 62.002 62.100 -0.006 0.000 1.007 30 T CB 1.996 70.877 68.868 0.020 0.000 1.186 30 T HN 1.943 nan 8.240 nan 0.000 0.499 31 G N 0.442 109.266 108.800 0.040 0.000 2.660 31 G HA2 0.620 4.581 3.960 0.002 0.000 0.290 31 G HA3 0.620 4.581 3.960 0.002 0.000 0.290 31 G C -1.889 173.220 174.900 0.348 0.000 1.432 31 G CA -1.149 43.990 45.100 0.065 0.000 0.807 31 G HN 0.745 nan 8.290 nan 0.000 0.485 32 K N 1.840 122.445 120.400 0.342 0.000 2.473 32 K HA 0.293 4.615 4.320 0.002 0.000 0.246 32 K C -1.983 174.801 176.600 0.307 0.000 1.011 32 K CA -1.676 54.791 56.287 0.301 0.000 0.984 32 K CB 2.826 35.452 32.500 0.210 0.000 1.250 32 K HN 0.082 nan 8.250 nan 0.000 0.454 33 P HA -0.176 nan 4.420 nan 0.000 0.215 33 P C 0.535 177.692 177.300 -0.239 0.000 1.157 33 P CA 1.389 64.314 63.100 -0.291 0.000 0.874 33 P CB 0.108 31.392 31.700 -0.693 0.000 0.790 34 F N -0.580 119.415 119.950 0.075 0.000 2.502 34 F HA -0.010 4.518 4.527 0.003 0.000 0.298 34 F C 1.998 177.857 175.800 0.097 0.000 1.111 34 F CA 0.905 58.952 58.000 0.078 0.000 1.445 34 F CB -0.649 38.387 39.000 0.060 0.000 1.081 34 F HN -0.013 nan 8.300 nan 0.000 0.558 35 E N -0.351 119.996 120.200 0.246 0.000 2.472 35 E HA 0.147 4.498 4.350 0.002 0.000 0.196 35 E C 1.579 178.291 176.600 0.187 0.000 1.033 35 E CA 0.395 56.909 56.400 0.189 0.000 0.886 35 E CB 0.171 29.959 29.700 0.147 0.000 0.944 35 E HN 0.337 nan 8.360 nan 0.000 0.492 36 G N 2.495 111.409 108.800 0.190 0.000 2.221 36 G HA2 -0.313 3.648 3.960 0.002 0.000 0.265 36 G HA3 -0.313 3.648 3.960 0.002 0.000 0.265 36 G C -0.152 174.877 174.900 0.215 0.000 1.041 36 G CA 0.649 45.872 45.100 0.205 0.000 0.807 36 G HN 0.130 nan 8.290 nan 0.000 0.502 37 K N -0.203 120.300 120.400 0.173 0.000 2.316 37 K HA 0.666 4.987 4.320 0.002 0.000 0.251 37 K C 0.056 176.638 176.600 -0.029 0.000 0.934 37 K CA -0.725 55.575 56.287 0.021 0.000 0.802 37 K CB 1.721 34.246 32.500 0.041 0.000 1.171 37 K HN 0.557 nan 8.250 nan 0.000 0.426 38 Q N -0.123 119.537 119.800 -0.232 0.000 2.426 38 Q HA 0.551 4.893 4.340 0.002 0.000 0.278 38 Q C -1.528 174.386 176.000 -0.144 0.000 1.007 38 Q CA -0.959 54.645 55.803 -0.331 0.000 0.850 38 Q CB 2.169 30.403 28.738 -0.841 0.000 1.427 38 Q HN 0.400 nan 8.270 nan 0.000 0.391 39 S N 1.998 117.665 115.700 -0.055 0.000 2.570 39 S HA 0.864 5.336 4.470 0.002 0.000 0.286 39 S C -1.356 173.229 174.600 -0.025 0.000 1.099 39 S CA -0.708 57.525 58.200 0.054 0.000 0.913 39 S CB 1.683 64.957 63.200 0.124 0.000 1.085 39 S HN 0.718 nan 8.310 nan 0.000 0.480 40 M N 2.992 122.587 119.600 -0.008 0.000 2.365 40 M HA 0.418 4.900 4.480 0.002 0.000 0.287 40 M C -2.199 174.070 176.300 -0.051 0.000 1.154 40 M CA -0.420 54.857 55.300 -0.039 0.000 0.941 40 M CB 1.843 34.413 32.600 -0.051 0.000 1.704 40 M HN 0.546 nan 8.290 nan 0.000 0.479 41 D N 5.552 125.917 120.400 -0.058 0.000 2.274 41 D HA 0.500 5.141 4.640 0.002 0.000 0.239 41 D C -1.006 175.237 176.300 -0.095 0.000 1.104 41 D CA -0.042 53.915 54.000 -0.072 0.000 0.840 41 D CB 1.622 42.391 40.800 -0.052 0.000 1.100 41 D HN 0.519 nan 8.370 nan 0.000 0.477 42 L N 1.579 122.722 121.223 -0.132 0.000 2.334 42 L HA 0.454 4.796 4.340 0.002 0.000 0.273 42 L C 0.265 177.089 176.870 -0.076 0.000 1.013 42 L CA -0.602 54.149 54.840 -0.148 0.000 0.816 42 L CB 2.019 43.914 42.059 -0.273 0.000 1.278 42 L HN 0.233 nan 8.230 nan 0.000 0.431 43 E N 1.528 121.719 120.200 -0.016 0.000 2.260 43 E HA 0.323 4.675 4.350 0.002 0.000 0.266 43 E C -1.527 175.120 176.600 0.078 0.000 0.887 43 E CA -0.669 55.742 56.400 0.018 0.000 0.777 43 E CB 2.365 32.072 29.700 0.012 0.000 1.205 43 E HN 0.296 nan 8.360 nan 0.000 0.414 44 V N 6.186 126.158 119.914 0.098 0.000 2.421 44 V HA 0.022 4.143 4.120 0.002 0.000 0.271 44 V C 1.072 177.233 176.094 0.112 0.000 1.031 44 V CA 0.124 62.506 62.300 0.137 0.000 1.032 44 V CB 0.677 32.581 31.823 0.134 0.000 1.009 44 V HN 0.620 nan 8.190 nan 0.000 0.477 45 K N 3.139 123.615 120.400 0.127 0.000 2.202 45 K HA 0.230 4.551 4.320 0.002 0.000 0.201 45 K C 0.498 177.166 176.600 0.114 0.000 1.051 45 K CA 0.642 56.993 56.287 0.105 0.000 0.977 45 K CB 0.542 33.103 32.500 0.102 0.000 0.792 45 K HN 0.690 nan 8.250 nan 0.000 0.469 46 E N -1.151 119.136 120.200 0.146 0.000 2.314 46 E HA 0.435 4.786 4.350 0.002 0.000 0.272 46 E C -0.224 176.499 176.600 0.205 0.000 0.884 46 E CA -0.227 56.267 56.400 0.157 0.000 0.753 46 E CB 2.078 31.878 29.700 0.167 0.000 1.213 46 E HN 0.209 nan 8.360 nan 0.000 0.432 47 G N 1.746 110.665 108.800 0.197 0.000 2.175 47 G HA2 -0.234 3.727 3.960 0.002 0.000 0.244 47 G HA3 -0.234 3.727 3.960 0.002 0.000 0.244 47 G C 0.493 175.604 174.900 0.353 0.000 0.982 47 G CA -0.250 45.028 45.100 0.297 0.000 0.641 47 G HN 0.749 nan 8.290 nan 0.000 0.527 48 G N 0.892 109.807 108.800 0.191 0.000 2.442 48 G HA2 0.584 4.545 3.960 0.002 0.000 0.249 48 G HA3 0.584 4.545 3.960 0.002 0.000 0.249 48 G C -1.199 173.759 174.900 0.097 0.000 1.263 48 G CA -0.121 45.046 45.100 0.111 0.000 0.846 48 G HN 0.353 nan 8.290 nan 0.000 0.555 49 P HA 0.259 nan 4.420 nan 0.000 0.280 49 P C 0.032 177.266 177.300 -0.110 0.000 1.244 49 P CA -0.515 62.576 63.100 -0.015 0.000 0.784 49 P CB 1.301 32.988 31.700 -0.022 0.000 0.913 50 L N 5.048 126.131 121.223 -0.234 0.000 2.499 50 L HA 0.076 4.417 4.340 0.002 0.000 0.273 50 L C -1.076 175.449 176.870 -0.575 0.000 1.195 50 L CA -1.193 53.303 54.840 -0.574 0.000 0.882 50 L CB 0.111 41.597 42.059 -0.955 0.000 1.133 50 L HN 0.325 nan 8.230 nan 0.000 0.483 51 P HA 0.052 nan 4.420 nan 0.000 0.257 51 P C -0.584 176.596 177.300 -0.201 0.000 1.281 51 P CA 0.331 63.242 63.100 -0.314 0.000 0.826 51 P CB -0.070 31.486 31.700 -0.239 0.000 1.237 52 F N -2.075 117.687 119.950 -0.314 0.000 2.640 52 F HA 0.831 5.360 4.527 0.003 0.000 0.324 52 F C -0.348 175.228 175.800 -0.374 0.000 1.077 52 F CA -2.423 55.368 58.000 -0.348 0.000 0.965 52 F CB 0.390 39.152 39.000 -0.397 0.000 1.351 52 F HN -0.241 nan 8.300 nan 0.000 0.487 53 A N 1.626 124.339 122.820 -0.178 0.000 2.522 53 A HA 0.143 4.464 4.320 0.002 0.000 0.256 53 A C 0.594 178.042 177.584 -0.227 0.000 1.086 53 A CA -0.208 51.661 52.037 -0.280 0.000 0.763 53 A CB -0.846 17.998 19.000 -0.259 0.000 1.024 53 A HN 0.925 nan 8.150 nan 0.000 0.502 54 F N 1.882 121.502 119.950 -0.551 0.000 2.202 54 F HA -0.204 4.325 4.527 0.003 0.000 0.301 54 F C 1.666 177.390 175.800 -0.127 0.000 1.082 54 F CA 2.336 60.101 58.000 -0.392 0.000 1.313 54 F CB 0.135 38.836 39.000 -0.499 0.000 1.024 54 F HN 0.714 nan 8.300 nan 0.000 0.495 55 D N 0.679 121.098 120.400 0.031 0.000 2.203 55 D HA -0.245 4.396 4.640 0.002 0.000 0.199 55 D C 2.275 178.745 176.300 0.284 0.000 0.997 55 D CA 1.900 55.967 54.000 0.112 0.000 0.863 55 D CB -0.589 40.111 40.800 -0.167 0.000 0.928 55 D HN 0.576 nan 8.370 nan 0.000 0.458 56 I N -2.017 118.645 120.570 0.153 0.000 2.567 56 I HA -0.164 4.008 4.170 0.002 0.000 0.257 56 I C 1.870 178.119 176.117 0.220 0.000 1.184 56 I CA 1.016 62.536 61.300 0.366 0.000 1.451 56 I CB -0.299 37.809 38.000 0.180 0.000 1.089 56 I HN -0.089 nan 8.210 nan 0.000 0.441 57 L N 1.280 122.400 121.223 -0.173 0.000 2.375 57 L HA -0.008 4.333 4.340 0.002 0.000 0.215 57 L C 2.775 179.469 176.870 -0.292 0.000 1.108 57 L CA 1.147 55.624 54.840 -0.604 0.000 0.830 57 L CB -0.781 40.731 42.059 -0.910 0.000 0.959 57 L HN 0.415 nan 8.230 nan 0.000 0.457 58 T N -3.704 110.946 114.554 0.160 0.000 2.867 58 T HA -0.179 4.173 4.350 0.002 0.000 0.268 58 T C 1.874 176.695 174.700 0.202 0.000 1.057 58 T CA 1.575 63.906 62.100 0.385 0.000 1.136 58 T CB -0.784 68.392 68.868 0.514 0.000 0.874 58 T HN 0.425 nan 8.240 nan 0.000 0.466 59 T N -0.559 114.009 114.554 0.023 0.000 3.072 59 T HA 0.379 4.731 4.350 0.002 0.000 0.266 59 T C 2.077 176.753 174.700 -0.040 0.000 1.127 59 T CA 0.582 62.607 62.100 -0.125 0.000 1.107 59 T CB -0.466 68.173 68.868 -0.382 0.000 0.910 59 T HN 0.501 nan 8.240 nan 0.000 0.513 60 A N 0.256 123.086 122.820 0.016 0.000 2.021 60 A HA 0.429 4.751 4.320 0.002 0.000 0.216 60 A C 0.715 178.379 177.584 0.133 0.000 1.163 60 A CA -0.208 51.935 52.037 0.175 0.000 0.676 60 A CB -0.467 18.646 19.000 0.189 0.000 0.818 60 A HN 0.531 nan 8.150 nan 0.000 0.453 66 R N 2.179 122.616 120.500 -0.104 0.000 2.339 66 R HA 0.227 4.568 4.340 0.002 0.000 0.199 66 R C 1.076 177.103 176.300 -0.456 0.000 1.018 66 R CA 0.555 56.311 56.100 -0.572 0.000 1.036 66 R CB -0.377 28.933 30.300 -1.649 0.000 0.899 66 R HN 0.485 nan 8.270 nan 0.000 0.473 67 V N -0.013 119.752 119.914 -0.249 0.000 2.392 67 V HA -0.185 3.937 4.120 0.002 0.000 0.249 67 V C 0.620 176.430 176.094 -0.473 0.000 1.059 67 V CA 1.364 63.444 62.300 -0.368 0.000 1.051 67 V CB -0.424 30.977 31.823 -0.704 0.000 0.658 67 V HN 0.189 nan 8.190 nan 0.000 0.455 68 F N 0.908 120.770 119.950 -0.146 0.000 2.659 68 F HA 0.558 5.087 4.527 0.002 0.000 0.360 68 F C 0.424 176.187 175.800 -0.060 0.000 1.218 68 F CA 0.292 58.238 58.000 -0.090 0.000 1.317 68 F CB -0.287 38.670 39.000 -0.071 0.000 1.697 68 F HN 0.063 nan 8.300 nan 0.000 0.637 69 A N 1.078 123.934 122.820 0.059 0.000 2.488 69 A HA 0.394 4.716 4.320 0.002 0.000 0.298 69 A C -0.698 176.947 177.584 0.102 0.000 1.044 69 A CA -0.796 51.268 52.037 0.044 0.000 0.693 69 A CB 0.975 19.968 19.000 -0.011 0.000 1.272 69 A HN 0.372 nan 8.150 nan 0.000 0.402 70 E N 2.041 122.275 120.200 0.057 0.000 2.104 70 E HA 0.270 4.621 4.350 0.002 0.000 0.278 70 E C -1.444 175.162 176.600 0.011 0.000 1.127 70 E CA 0.083 56.541 56.400 0.096 0.000 0.897 70 E CB 0.226 29.992 29.700 0.111 0.000 1.043 70 E HN 0.526 nan 8.360 nan 0.000 0.410 71 Y N 5.747 126.059 120.300 0.021 0.000 2.326 71 Y HA 0.260 4.811 4.550 0.002 0.000 0.337 71 Y C -1.622 174.271 175.900 -0.013 0.000 1.023 71 Y CA -1.973 56.109 58.100 -0.030 0.000 1.143 71 Y CB 1.004 39.432 38.460 -0.054 0.000 1.183 71 Y HN 0.531 nan 8.280 nan 0.000 0.485 72 P HA 0.094 nan 4.420 nan 0.000 0.276 72 P C -0.183 177.137 177.300 0.034 0.000 1.252 72 P CA -0.249 62.883 63.100 0.054 0.000 0.802 72 P CB 1.312 33.049 31.700 0.062 0.000 1.035 73 D N -0.438 120.035 120.400 0.123 0.000 2.218 73 D HA -0.165 4.476 4.640 0.002 0.000 0.204 73 D C 1.562 177.920 176.300 0.098 0.000 0.976 73 D CA 1.598 55.661 54.000 0.104 0.000 0.853 73 D CB -0.621 40.246 40.800 0.111 0.000 0.939 73 D HN 0.685 nan 8.370 nan 0.000 0.481 74 H N -1.420 117.676 119.070 0.043 0.000 2.539 74 H HA 0.299 4.857 4.556 0.002 0.000 0.267 74 H C 0.389 175.734 175.328 0.029 0.000 0.982 74 H CA -0.072 55.996 56.048 0.034 0.000 1.146 74 H CB -0.012 29.770 29.762 0.034 0.000 1.382 74 H HN 0.022 nan 8.280 nan 0.000 0.577 75 I N 1.807 122.191 120.570 -0.309 0.000 2.433 75 I HA 0.117 4.288 4.170 0.002 0.000 0.292 75 I C -0.429 175.621 176.117 -0.111 0.000 1.001 75 I CA -1.478 59.685 61.300 -0.230 0.000 1.119 75 I CB 1.865 39.657 38.000 -0.347 0.000 1.289 75 I HN 0.110 nan 8.210 nan 0.000 0.438 76 Q N 4.926 124.648 119.800 -0.129 0.000 2.274 76 Q HA -0.032 4.309 4.340 0.002 0.000 0.280 76 Q C -0.558 175.245 176.000 -0.329 0.000 1.047 76 Q CA 0.495 56.205 55.803 -0.155 0.000 0.907 76 Q CB 0.525 29.202 28.738 -0.102 0.000 1.171 76 Q HN 0.431 nan 8.270 nan 0.000 0.381 77 D N 3.979 124.128 120.400 -0.419 0.000 2.500 77 D HA 0.003 4.644 4.640 0.002 0.000 0.219 77 D C -0.155 175.826 176.300 -0.532 0.000 1.137 77 D CA -0.314 53.206 54.000 -0.800 0.000 0.946 77 D CB -0.054 40.383 40.800 -0.605 0.000 1.022 77 D HN 0.771 nan 8.370 nan 0.000 0.518 78 Y N 3.314 123.155 120.300 -0.765 0.000 2.274 78 Y HA -0.191 4.361 4.550 0.003 0.000 0.290 78 Y C 1.048 176.468 175.900 -0.801 0.000 1.145 78 Y CA 1.678 59.310 58.100 -0.780 0.000 1.203 78 Y CB -0.094 37.761 38.460 -1.009 0.000 0.984 78 Y HN 0.335 nan 8.280 nan 0.000 0.533 79 F N -0.296 119.406 119.950 -0.413 0.000 2.179 79 F HA -0.021 4.507 4.527 0.002 0.000 0.292 79 F C 2.248 177.931 175.800 -0.194 0.000 1.089 79 F CA 1.143 58.863 58.000 -0.468 0.000 1.295 79 F CB -0.482 38.254 39.000 -0.440 0.000 1.041 79 F HN -0.259 nan 8.300 nan 0.000 0.487 80 K N -0.000 120.382 120.400 -0.031 0.000 2.211 80 K HA -0.124 4.198 4.320 0.002 0.000 0.203 80 K C 1.844 178.473 176.600 0.048 0.000 1.050 80 K CA 0.806 57.111 56.287 0.029 0.000 0.945 80 K CB -0.187 32.265 32.500 -0.079 0.000 0.732 80 K HN 0.223 nan 8.250 nan 0.000 0.451 81 Q N 0.117 119.848 119.800 -0.115 0.000 2.488 81 Q HA -0.041 4.300 4.340 0.002 0.000 0.211 81 Q C 1.766 177.644 176.000 -0.203 0.000 0.967 81 Q CA 1.003 56.718 55.803 -0.147 0.000 0.926 81 Q CB 0.322 28.930 28.738 -0.216 0.000 0.992 81 Q HN 0.306 nan 8.270 nan 0.000 0.506 82 S N -1.147 114.392 115.700 -0.267 0.000 2.593 82 S HA 0.118 4.589 4.470 0.002 0.000 0.217 82 S C 0.392 174.769 174.600 -0.372 0.000 0.966 82 S CA -0.353 57.608 58.200 -0.397 0.000 0.914 82 S CB -0.028 62.830 63.200 -0.570 0.000 0.776 82 S HN 0.029 nan 8.310 nan 0.000 0.523 83 F N 2.208 122.158 119.950 0.001 0.000 2.440 83 F HA 0.496 5.024 4.527 0.002 0.000 0.328 83 F C -1.147 174.674 175.800 0.035 0.000 1.070 83 F CA -2.236 55.807 58.000 0.072 0.000 1.011 83 F CB 1.024 40.115 39.000 0.152 0.000 1.226 83 F HN -0.137 nan 8.300 nan 0.000 0.491 84 P HA -0.083 nan 4.420 nan 0.000 0.225 84 P C 0.874 178.299 177.300 0.209 0.000 1.156 84 P CA 1.246 64.523 63.100 0.295 0.000 0.787 84 P CB 0.229 32.027 31.700 0.164 0.000 0.802 85 K N -0.279 120.142 120.400 0.035 0.000 2.103 85 K HA 0.067 4.388 4.320 0.002 0.000 0.207 85 K C 1.338 177.863 176.600 -0.124 0.000 1.048 85 K CA 1.167 57.435 56.287 -0.031 0.000 0.930 85 K CB -0.498 31.967 32.500 -0.057 0.000 0.716 85 K HN 0.306 nan 8.250 nan 0.000 0.444 86 G N -0.018 108.516 108.800 -0.444 0.000 2.526 86 G HA2 -0.175 3.787 3.960 0.002 0.000 0.250 86 G HA3 -0.175 3.787 3.960 0.002 0.000 0.250 86 G C -1.177 173.514 174.900 -0.349 0.000 1.289 86 G CA -0.285 44.363 45.100 -0.752 0.000 0.947 86 G HN 0.297 nan 8.290 nan 0.000 0.517 87 Y N -1.899 118.204 120.300 -0.327 0.000 2.689 87 Y HA 0.852 5.403 4.550 0.002 0.000 0.333 87 Y C -0.143 175.783 175.900 0.044 0.000 1.208 87 Y CA -0.462 57.583 58.100 -0.093 0.000 1.055 87 Y CB 0.952 39.398 38.460 -0.024 0.000 1.304 87 Y HN 1.914 nan 8.280 nan 0.000 0.455 88 S N 1.236 116.962 115.700 0.043 0.000 2.599 88 S HA 0.832 5.303 4.470 0.002 0.000 0.287 88 S C -1.494 173.222 174.600 0.193 0.000 1.105 88 S CA -0.640 57.502 58.200 -0.097 0.000 0.899 88 S CB 2.051 65.202 63.200 -0.082 0.000 1.100 88 S HN 1.427 nan 8.310 nan 0.000 0.482 89 W N 0.248 121.563 121.300 0.025 0.000 3.033 89 W HA 0.741 5.402 4.660 0.002 0.000 0.336 89 W C -1.401 175.075 176.519 -0.072 0.000 1.173 89 W CA -0.740 56.606 57.345 0.002 0.000 1.185 89 W CB 0.953 30.410 29.460 -0.005 0.000 1.425 89 W HN 0.691 nan 8.180 nan 0.000 0.536 90 E N 1.921 122.313 120.200 0.320 0.000 2.256 90 E HA 0.558 4.910 4.350 0.002 0.000 0.267 90 E C -1.223 175.517 176.600 0.234 0.000 0.892 90 E CA -1.151 55.383 56.400 0.224 0.000 0.775 90 E CB 3.551 33.286 29.700 0.057 0.000 1.207 90 E HN 0.397 nan 8.360 nan 0.000 0.420 91 R N 0.968 121.592 120.500 0.207 0.000 2.651 91 R HA 0.338 4.679 4.340 0.002 0.000 0.278 91 R C -1.441 174.845 176.300 -0.025 0.000 1.010 91 R CA -0.434 55.687 56.100 0.035 0.000 0.896 91 R CB 1.658 31.954 30.300 -0.006 0.000 1.211 91 R HN 0.643 nan 8.270 nan 0.000 0.456 92 S N 4.277 119.929 115.700 -0.081 0.000 2.472 92 S HA 0.573 5.045 4.470 0.002 0.000 0.303 92 S C -0.517 174.008 174.600 -0.124 0.000 1.099 92 S CA -0.847 57.298 58.200 -0.092 0.000 1.077 92 S CB 1.359 64.511 63.200 -0.080 0.000 1.031 92 S HN 0.473 nan 8.310 nan 0.000 0.487 93 L N 2.692 123.847 121.223 -0.114 0.000 2.319 93 L HA 0.455 4.797 4.340 0.002 0.000 0.281 93 L C -0.489 176.274 176.870 -0.177 0.000 1.005 93 L CA -0.462 54.270 54.840 -0.180 0.000 0.828 93 L CB 1.978 43.996 42.059 -0.069 0.000 1.227 93 L HN 0.740 nan 8.230 nan 0.000 0.415 94 T N 3.272 117.666 114.554 -0.266 0.000 2.874 94 T HA 0.476 4.827 4.350 0.002 0.000 0.321 94 T C -0.256 174.296 174.700 -0.246 0.000 1.075 94 T CA -0.273 61.727 62.100 -0.165 0.000 0.966 94 T CB 0.080 68.880 68.868 -0.112 0.000 1.001 94 T HN 0.060 nan 8.240 nan 0.000 0.476 95 F N 2.016 121.924 119.950 -0.070 0.000 2.371 95 F HA 0.245 4.773 4.527 0.001 0.000 0.329 95 F C 1.948 177.693 175.800 -0.091 0.000 1.107 95 F CA -0.973 56.952 58.000 -0.125 0.000 1.137 95 F CB 0.905 39.886 39.000 -0.032 0.000 1.214 95 F HN 0.616 nan 8.300 nan 0.000 0.536 96 E N -0.214 120.023 120.200 0.061 0.000 2.338 96 E HA -0.179 4.172 4.350 0.002 0.000 0.197 96 E C 0.453 177.149 176.600 0.159 0.000 1.007 96 E CA 1.314 57.767 56.400 0.089 0.000 0.849 96 E CB -0.368 29.381 29.700 0.080 0.000 0.774 96 E HN 0.675 nan 8.360 nan 0.000 0.506 97 D N -0.428 120.131 120.400 0.264 0.000 2.342 97 D HA 0.135 4.776 4.640 0.002 0.000 0.221 97 D C 1.257 177.625 176.300 0.113 0.000 1.101 97 D CA 0.320 54.446 54.000 0.210 0.000 0.837 97 D CB 0.567 41.533 40.800 0.276 0.000 0.938 97 D HN 0.321 nan 8.370 nan 0.000 0.508 98 G N -0.578 108.266 108.800 0.073 0.000 2.213 98 G HA2 -0.169 3.792 3.960 0.002 0.000 0.226 98 G HA3 -0.169 3.792 3.960 0.002 0.000 0.226 98 G C 0.731 175.552 174.900 -0.131 0.000 0.992 98 G CA -0.145 44.946 45.100 -0.014 0.000 0.632 98 G HN 0.764 nan 8.290 nan 0.000 0.511 99 G N 0.506 109.162 108.800 -0.241 0.000 2.305 99 G HA2 0.455 4.416 3.960 0.002 0.000 0.243 99 G HA3 0.455 4.416 3.960 0.002 0.000 0.243 99 G C -0.098 174.572 174.900 -0.384 0.000 1.288 99 G CA 0.311 44.875 45.100 -0.893 0.000 0.901 99 G HN 0.591 nan 8.290 nan 0.000 0.516 100 I N 1.530 121.853 120.570 -0.412 0.000 2.499 100 I HA 0.267 4.438 4.170 0.002 0.000 0.288 100 I C -0.392 175.701 176.117 -0.039 0.000 1.048 100 I CA -0.533 60.710 61.300 -0.095 0.000 1.062 100 I CB 1.484 39.427 38.000 -0.095 0.000 1.238 100 I HN 0.335 nan 8.210 nan 0.000 0.426 101 C N 6.781 126.120 119.300 0.065 0.000 2.456 101 C HA 0.766 5.228 4.460 0.002 0.000 0.325 101 C C 0.152 175.035 174.990 -0.178 0.000 1.217 101 C CA -0.585 58.387 59.018 -0.077 0.000 1.687 101 C CB 1.406 29.088 27.740 -0.096 0.000 2.270 101 C HN 0.669 nan 8.230 nan 0.000 0.499 102 I N 0.556 120.979 120.570 -0.245 0.000 2.693 102 I HA 1.005 5.176 4.170 0.002 0.000 0.303 102 I C -0.214 175.749 176.117 -0.257 0.000 1.025 102 I CA -0.745 60.447 61.300 -0.179 0.000 1.086 102 I CB 1.558 39.507 38.000 -0.086 0.000 1.268 102 I HN 0.810 nan 8.210 nan 0.000 0.440 103 A N 4.223 126.995 122.820 -0.080 0.000 2.594 103 A HA 0.927 5.248 4.320 0.002 0.000 0.295 103 A C -0.885 176.739 177.584 0.066 0.000 1.071 103 A CA -0.880 51.174 52.037 0.029 0.000 0.685 103 A CB 1.619 20.741 19.000 0.204 0.000 1.285 103 A HN 0.776 nan 8.150 nan 0.000 0.405 104 R N 0.549 120.947 120.500 -0.169 0.000 2.771 104 R HA 0.628 4.969 4.340 0.002 0.000 0.274 104 R C -1.586 174.214 176.300 -0.833 0.000 0.987 104 R CA -0.921 54.903 56.100 -0.459 0.000 0.908 104 R CB 2.282 32.444 30.300 -0.230 0.000 1.213 104 R HN 0.686 nan 8.270 nan 0.000 0.468 105 N N 0.975 118.932 118.700 -1.239 0.000 2.397 105 N HA 0.168 4.910 4.740 0.002 0.000 0.291 105 N C -1.884 173.225 175.510 -0.668 0.000 1.065 105 N CA -0.487 51.976 53.050 -0.977 0.000 0.884 105 N CB 1.644 39.358 38.487 -1.287 0.000 1.551 105 N HN 0.443 nan 8.380 nan 0.000 0.487 106 D N 3.379 123.568 120.400 -0.352 0.000 2.317 106 D HA 0.360 5.001 4.640 0.002 0.000 0.234 106 D C 0.065 176.277 176.300 -0.147 0.000 1.112 106 D CA 0.010 53.873 54.000 -0.228 0.000 0.840 106 D CB 1.297 42.024 40.800 -0.123 0.000 1.078 106 D HN 0.468 nan 8.370 nan 0.000 0.486 107 I N 2.054 122.513 120.570 -0.185 0.000 2.339 107 I HA 0.217 4.389 4.170 0.002 0.000 0.290 107 I C 0.801 177.025 176.117 0.177 0.000 0.994 107 I CA -0.355 60.944 61.300 -0.001 0.000 1.191 107 I CB 1.494 39.431 38.000 -0.106 0.000 1.343 107 I HN 0.230 nan 8.210 nan 0.000 0.458 108 T N 3.112 117.877 114.554 0.352 0.000 2.888 108 T HA 0.747 5.098 4.350 0.002 0.000 0.288 108 T C -0.558 174.522 174.700 0.632 0.000 1.063 108 T CA -0.945 61.404 62.100 0.415 0.000 1.010 108 T CB 2.380 71.387 68.868 0.231 0.000 1.214 108 T HN 0.543 nan 8.240 nan 0.000 0.533 109 M N 1.833 121.747 119.600 0.523 0.000 2.324 109 M HA 0.446 4.927 4.480 0.002 0.000 0.288 109 M C -2.008 174.437 176.300 0.241 0.000 1.097 109 M CA -0.431 55.093 55.300 0.373 0.000 0.928 109 M CB 2.116 34.888 32.600 0.287 0.000 1.648 109 M HN 1.033 nan 8.290 nan 0.000 0.460 110 E N 4.036 124.374 120.200 0.229 0.000 2.263 110 E HA 0.708 5.059 4.350 0.002 0.000 0.268 110 E C 0.170 176.828 176.600 0.097 0.000 0.884 110 E CA -0.388 56.096 56.400 0.140 0.000 0.766 110 E CB 1.698 31.459 29.700 0.102 0.000 1.196 110 E HN 0.941 nan 8.360 nan 0.000 0.416 111 G N 4.353 113.173 108.800 0.034 0.000 2.591 111 G HA2 -0.390 3.572 3.960 0.002 0.000 0.298 111 G HA3 -0.390 3.572 3.960 0.002 0.000 0.298 111 G C 0.320 175.175 174.900 -0.075 0.000 1.195 111 G CA 0.605 45.704 45.100 -0.002 0.000 0.989 111 G HN 0.898 nan 8.290 nan 0.000 0.551 112 D N 0.502 120.852 120.400 -0.084 0.000 2.388 112 D HA 0.346 4.987 4.640 0.002 0.000 0.221 112 D C 0.598 176.758 176.300 -0.233 0.000 1.133 112 D CA 0.793 54.698 54.000 -0.158 0.000 0.831 112 D CB -0.050 40.702 40.800 -0.081 0.000 0.962 112 D HN 0.465 nan 8.370 nan 0.000 0.502 113 T N 0.590 115.005 114.554 -0.231 0.000 2.807 113 T HA 0.403 4.754 4.350 0.002 0.000 0.279 113 T C -0.519 173.970 174.700 -0.352 0.000 0.993 113 T CA -0.564 61.362 62.100 -0.290 0.000 0.970 113 T CB 0.870 69.565 68.868 -0.287 0.000 0.950 113 T HN -0.124 nan 8.240 nan 0.000 0.441 114 F N 2.356 122.230 119.950 -0.126 0.000 2.396 114 F HA 0.481 5.010 4.527 0.003 0.000 0.343 114 F C -0.032 175.657 175.800 -0.185 0.000 1.104 114 F CA -0.819 57.165 58.000 -0.028 0.000 1.161 114 F CB 0.546 39.588 39.000 0.070 0.000 1.146 114 F HN 0.488 nan 8.300 nan 0.000 0.522 115 Y N 1.828 122.319 120.300 0.319 0.000 2.377 115 Y HA 0.388 4.939 4.550 0.002 0.000 0.339 115 Y C -0.028 175.978 175.900 0.177 0.000 1.011 115 Y CA -0.929 57.293 58.100 0.204 0.000 1.093 115 Y CB 1.362 39.907 38.460 0.141 0.000 1.201 115 Y HN 0.459 nan 8.280 nan 0.000 0.455 116 N N 3.433 122.287 118.700 0.258 0.000 2.491 116 N HA 0.156 4.897 4.740 0.002 0.000 0.274 116 N C -1.253 174.324 175.510 0.113 0.000 1.023 116 N CA -0.763 52.379 53.050 0.154 0.000 0.902 116 N CB 2.195 40.776 38.487 0.157 0.000 1.267 116 N HN 0.518 nan 8.380 nan 0.000 0.503 117 K N 2.972 123.397 120.400 0.041 0.000 2.266 117 K HA 0.297 4.618 4.320 0.002 0.000 0.274 117 K C -0.997 175.566 176.600 -0.061 0.000 1.090 117 K CA -0.364 55.930 56.287 0.011 0.000 0.925 117 K CB 0.499 32.997 32.500 -0.003 0.000 1.225 117 K HN 0.225 nan 8.250 nan 0.000 0.458 118 V N 5.064 124.966 119.914 -0.020 0.000 2.459 118 V HA 0.502 4.624 4.120 0.002 0.000 0.295 118 V C -0.118 175.960 176.094 -0.027 0.000 1.029 118 V CA -0.982 61.282 62.300 -0.060 0.000 0.874 118 V CB 1.501 33.333 31.823 0.015 0.000 0.985 118 V HN 0.670 nan 8.190 nan 0.000 0.438 119 R N 3.052 123.524 120.500 -0.047 0.000 2.670 119 R HA 0.644 4.985 4.340 0.002 0.000 0.289 119 R C -1.543 174.794 176.300 0.062 0.000 0.965 119 R CA -0.683 55.412 56.100 -0.008 0.000 0.899 119 R CB 2.378 32.696 30.300 0.031 0.000 1.173 119 R HN 0.663 nan 8.270 nan 0.000 0.456 120 F N 2.463 122.281 119.950 -0.221 0.000 2.607 120 F HA 0.385 4.913 4.527 0.002 0.000 0.322 120 F C -1.025 174.555 175.800 -0.367 0.000 1.176 120 F CA -0.420 57.498 58.000 -0.135 0.000 0.977 120 F CB 1.265 40.255 39.000 -0.016 0.000 1.242 120 F HN 0.419 nan 8.300 nan 0.000 0.465 121 H N 3.584 122.548 119.070 -0.177 0.000 2.667 121 H HA 0.641 5.198 4.556 0.002 0.000 0.353 121 H C -0.403 174.859 175.328 -0.111 0.000 1.072 121 H CA -0.996 55.024 56.048 -0.048 0.000 1.214 121 H CB 2.101 31.828 29.762 -0.058 0.000 1.600 121 H HN 0.843 nan 8.280 nan 0.000 0.527 122 G N 1.499 110.413 108.800 0.189 0.000 2.566 122 G HA2 0.535 4.497 3.960 0.002 0.000 0.311 122 G HA3 0.535 4.497 3.960 0.002 0.000 0.311 122 G C -0.535 174.486 174.900 0.202 0.000 1.322 122 G CA -0.572 44.677 45.100 0.249 0.000 0.969 122 G HN 0.489 nan 8.290 nan 0.000 0.490 123 V N -0.312 119.628 119.914 0.044 0.000 3.102 123 V HA 0.725 4.846 4.120 0.002 0.000 0.312 123 V C 0.267 176.250 176.094 -0.185 0.000 1.135 123 V CA -1.170 61.126 62.300 -0.007 0.000 1.022 123 V CB 1.852 33.666 31.823 -0.016 0.000 1.056 123 V HN 0.753 nan 8.190 nan 0.000 0.436 124 N N -0.655 117.995 118.700 -0.083 0.000 2.741 124 N HA -0.187 4.554 4.740 0.002 0.000 0.250 124 N C -0.730 174.684 175.510 -0.160 0.000 1.115 124 N CA 1.131 54.115 53.050 -0.109 0.000 0.724 124 N CB -1.709 36.704 38.487 -0.124 0.000 1.090 124 N HN 0.746 nan 8.380 nan 0.000 0.558 125 F N 1.334 121.283 119.950 -0.001 0.000 2.472 125 F HA 0.288 4.818 4.527 0.004 0.000 0.364 125 F C -1.277 174.514 175.800 -0.015 0.000 1.090 125 F CA -1.725 56.261 58.000 -0.022 0.000 1.188 125 F CB 0.320 39.276 39.000 -0.073 0.000 1.105 125 F HN -0.132 nan 8.300 nan 0.000 0.536 126 P HA 0.105 nan 4.420 nan 0.000 0.268 126 P C 0.229 177.569 177.300 0.066 0.000 1.204 126 P CA -0.030 63.120 63.100 0.084 0.000 0.768 126 P CB 0.993 32.730 31.700 0.062 0.000 0.842 127 A N 3.674 126.521 122.820 0.045 0.000 1.948 127 A HA -0.221 4.100 4.320 0.002 0.000 0.220 127 A C 1.472 179.056 177.584 -0.001 0.000 1.177 127 A CA 1.691 53.743 52.037 0.026 0.000 0.636 127 A CB -0.794 18.220 19.000 0.023 0.000 0.815 127 A HN 0.588 nan 8.150 nan 0.000 0.449 128 N N -0.121 118.575 118.700 -0.006 0.000 2.251 128 N HA 0.138 4.880 4.740 0.002 0.000 0.217 128 N C 0.619 176.098 175.510 -0.052 0.000 1.124 128 N CA 0.614 53.648 53.050 -0.028 0.000 0.843 128 N CB 0.432 38.908 38.487 -0.019 0.000 1.024 128 N HN 0.422 nan 8.380 nan 0.000 0.501 129 G N 1.548 110.315 108.800 -0.055 0.000 2.599 129 G HA2 0.177 4.138 3.960 0.002 0.000 0.264 129 G HA3 0.177 4.138 3.960 0.002 0.000 0.264 129 G C -1.235 173.540 174.900 -0.209 0.000 1.200 129 G CA -0.841 44.188 45.100 -0.118 0.000 0.896 129 G HN -0.057 nan 8.290 nan 0.000 0.536 130 P HA -0.087 nan 4.420 nan 0.000 0.222 130 P C 1.800 178.887 177.300 -0.354 0.000 1.147 130 P CA 0.509 63.376 63.100 -0.389 0.000 0.790 130 P CB 0.188 31.537 31.700 -0.585 0.000 0.780 131 V N -0.075 119.612 119.914 -0.379 0.000 2.302 131 V HA -0.162 3.959 4.120 0.002 0.000 0.243 131 V C 2.594 178.521 176.094 -0.278 0.000 1.036 131 V CA 1.649 63.714 62.300 -0.391 0.000 1.020 131 V CB -1.040 30.365 31.823 -0.696 0.000 0.657 131 V HN 0.014 nan 8.190 nan 0.000 0.453 132 M N -0.481 118.995 119.600 -0.207 0.000 2.394 132 M HA -0.034 4.448 4.480 0.002 0.000 0.264 132 M C 1.886 178.121 176.300 -0.109 0.000 1.073 132 M CA 1.218 56.450 55.300 -0.114 0.000 1.111 132 M CB -0.978 31.594 32.600 -0.047 0.000 1.401 132 M HN 0.333 nan 8.290 nan 0.000 0.448 133 Q N 0.572 120.294 119.800 -0.130 0.000 2.360 133 Q HA 0.099 4.441 4.340 0.002 0.000 0.202 133 Q C -0.077 175.842 176.000 -0.135 0.000 0.915 133 Q CA 0.057 55.791 55.803 -0.116 0.000 0.943 133 Q CB 0.177 28.851 28.738 -0.107 0.000 1.064 133 Q HN 0.452 nan 8.270 nan 0.000 0.511 134 K N 0.958 121.253 120.400 -0.175 0.000 3.419 134 K HA -0.159 4.162 4.320 0.002 0.000 0.272 134 K C 0.210 176.708 176.600 -0.170 0.000 0.973 134 K CA 0.269 56.437 56.287 -0.199 0.000 0.749 134 K CB -0.460 31.922 32.500 -0.196 0.000 1.403 134 K HN -0.030 nan 8.250 nan 0.000 0.456 135 K N -0.092 120.198 120.400 -0.183 0.000 2.373 135 K HA 0.028 4.349 4.320 0.002 0.000 0.202 135 K C 0.624 177.126 176.600 -0.162 0.000 1.025 135 K CA 0.450 56.644 56.287 -0.155 0.000 1.115 135 K CB 0.794 33.202 32.500 -0.154 0.000 0.858 135 K HN 0.567 nan 8.250 nan 0.000 0.525 136 T N -2.011 112.430 114.554 -0.188 0.000 2.909 136 T HA 0.429 4.780 4.350 0.002 0.000 0.289 136 T C 1.302 175.916 174.700 -0.143 0.000 1.005 136 T CA -0.556 61.434 62.100 -0.184 0.000 1.084 136 T CB 1.274 70.005 68.868 -0.229 0.000 0.975 136 T HN -0.043 nan 8.240 nan 0.000 0.509 137 L N 0.769 121.919 121.223 -0.121 0.000 2.515 137 L HA 0.418 4.760 4.340 0.002 0.000 0.202 137 L C 0.740 177.590 176.870 -0.033 0.000 1.056 137 L CA -0.004 54.800 54.840 -0.059 0.000 0.847 137 L CB 0.047 42.080 42.059 -0.044 0.000 1.131 137 L HN 0.860 nan 8.230 nan 0.000 0.484 138 K N -1.826 118.534 120.400 -0.066 0.000 2.660 138 K HA 0.209 4.530 4.320 0.002 0.000 0.285 138 K C -2.083 174.489 176.600 -0.046 0.000 0.997 138 K CA -0.811 55.474 56.287 -0.004 0.000 0.861 138 K CB 0.339 32.898 32.500 0.098 0.000 1.469 138 K HN -0.204 nan 8.250 nan 0.000 0.395 139 W N 2.212 123.590 121.300 0.131 0.000 2.238 139 W HA 0.196 4.857 4.660 0.001 0.000 0.321 139 W C 0.375 176.971 176.519 0.128 0.000 1.293 139 W CA -0.102 57.321 57.345 0.130 0.000 1.204 139 W CB 0.707 30.231 29.460 0.106 0.000 1.167 139 W HN 0.314 nan 8.180 nan 0.000 0.553 140 E N 4.258 124.697 120.200 0.398 0.000 2.392 140 E HA 0.115 4.466 4.350 0.002 0.000 0.259 140 E C -1.881 174.864 176.600 0.242 0.000 1.108 140 E CA -1.567 55.003 56.400 0.284 0.000 0.916 140 E CB -0.198 29.654 29.700 0.252 0.000 0.989 140 E HN 0.096 nan 8.360 nan 0.000 0.432 141 P HA -0.035 nan 4.420 nan 0.000 0.266 141 P C -0.471 176.893 177.300 0.105 0.000 1.195 141 P CA 0.194 63.373 63.100 0.130 0.000 0.768 141 P CB 0.593 32.352 31.700 0.098 0.000 0.838 142 S N 1.149 116.905 115.700 0.094 0.000 2.671 142 S HA 0.731 5.203 4.470 0.002 0.000 0.299 142 S C -0.685 173.967 174.600 0.086 0.000 1.116 142 S CA -0.625 57.618 58.200 0.071 0.000 0.912 142 S CB 1.435 64.646 63.200 0.018 0.000 1.130 142 S HN 0.320 nan 8.310 nan 0.000 0.501 143 T N 1.279 115.874 114.554 0.067 0.000 2.890 143 T HA 0.423 4.774 4.350 0.002 0.000 0.295 143 T C -0.989 173.734 174.700 0.039 0.000 0.993 143 T CA -0.464 61.675 62.100 0.065 0.000 0.979 143 T CB 1.248 70.156 68.868 0.066 0.000 0.967 143 T HN 0.744 nan 8.240 nan 0.000 0.441 144 E N 2.571 122.803 120.200 0.054 0.000 2.229 144 E HA 0.276 4.627 4.350 0.002 0.000 0.283 144 E C -0.699 175.845 176.600 -0.094 0.000 1.030 144 E CA -0.751 55.654 56.400 0.010 0.000 0.836 144 E CB 0.475 30.233 29.700 0.098 0.000 1.068 144 E HN 0.154 nan 8.360 nan 0.000 0.401 145 K N 4.403 124.764 120.400 -0.065 0.000 2.267 145 K HA 0.265 4.586 4.320 0.002 0.000 0.282 145 K C -0.518 176.026 176.600 -0.092 0.000 1.078 145 K CA -0.119 56.098 56.287 -0.116 0.000 0.903 145 K CB 0.815 33.347 32.500 0.053 0.000 1.111 145 K HN 0.473 nan 8.250 nan 0.000 0.475 146 M N 4.827 124.180 119.600 -0.413 0.000 2.180 146 M HA 0.333 4.815 4.480 0.002 0.000 0.350 146 M C -0.749 175.421 176.300 -0.217 0.000 1.125 146 M CA -0.716 54.342 55.300 -0.405 0.000 1.031 146 M CB 0.442 32.498 32.600 -0.906 0.000 1.623 146 M HN 0.618 nan 8.290 nan 0.000 0.451 147 Y N 0.001 120.210 120.300 -0.152 0.000 2.638 147 Y HA 0.753 5.304 4.550 0.002 0.000 0.335 147 Y C -1.311 174.576 175.900 -0.023 0.000 1.155 147 Y CA -1.475 56.617 58.100 -0.014 0.000 1.046 147 Y CB 0.725 39.257 38.460 0.120 0.000 1.303 147 Y HN 0.218 nan 8.280 nan 0.000 0.460 148 V N 2.992 122.937 119.914 0.051 0.000 2.465 148 V HA 0.595 4.717 4.120 0.002 0.000 0.279 148 V C -0.422 175.693 176.094 0.035 0.000 1.045 148 V CA -0.242 62.028 62.300 -0.050 0.000 0.938 148 V CB 0.998 32.810 31.823 -0.018 0.000 0.986 148 V HN 0.731 nan 8.190 nan 0.000 0.467 149 R N 3.915 124.378 120.500 -0.062 0.000 2.514 149 R HA 0.401 4.742 4.340 0.002 0.000 0.296 149 R C -0.322 175.973 176.300 -0.009 0.000 1.012 149 R CA -0.439 55.674 56.100 0.023 0.000 0.897 149 R CB 0.643 30.978 30.300 0.059 0.000 1.184 149 R HN 0.683 nan 8.270 nan 0.000 0.440 150 D N 3.649 124.057 120.400 0.014 0.000 2.697 150 D HA -0.173 4.469 4.640 0.002 0.000 0.235 150 D C 0.679 176.974 176.300 -0.008 0.000 1.167 150 D CA 2.437 56.440 54.000 0.004 0.000 0.656 150 D CB -1.026 39.776 40.800 0.004 0.000 1.025 150 D HN 1.087 nan 8.370 nan 0.000 0.419 151 G N -1.814 106.978 108.800 -0.013 0.000 2.162 151 G HA2 -0.242 3.719 3.960 0.002 0.000 0.260 151 G HA3 -0.242 3.719 3.960 0.002 0.000 0.260 151 G C 0.304 175.179 174.900 -0.041 0.000 0.976 151 G CA 0.381 45.470 45.100 -0.019 0.000 0.655 151 G HN 0.942 nan 8.290 nan 0.000 0.533 152 V N 0.987 120.862 119.914 -0.066 0.000 2.588 152 V HA 0.627 4.749 4.120 0.002 0.000 0.304 152 V C 0.312 176.305 176.094 -0.168 0.000 1.042 152 V CA -1.010 61.236 62.300 -0.091 0.000 0.877 152 V CB 1.784 33.579 31.823 -0.047 0.000 0.996 152 V HN 0.426 nan 8.190 nan 0.000 0.425 153 L N 5.216 126.292 121.223 -0.246 0.000 2.462 153 L HA 0.420 4.761 4.340 0.002 0.000 0.272 153 L C 0.251 177.065 176.870 -0.093 0.000 1.166 153 L CA 1.371 56.044 54.840 -0.278 0.000 0.880 153 L CB 0.541 42.268 42.059 -0.554 0.000 1.142 153 L HN 0.824 nan 8.230 nan 0.000 0.473 154 T N 4.140 118.535 114.554 -0.265 0.000 2.861 154 T HA 0.713 5.064 4.350 0.002 0.000 0.287 154 T C -0.087 174.441 174.700 -0.286 0.000 1.003 154 T CA -0.358 61.536 62.100 -0.343 0.000 0.977 154 T CB 1.581 70.032 68.868 -0.694 0.000 0.996 154 T HN 0.827 nan 8.240 nan 0.000 0.448 155 G N 1.864 110.641 108.800 -0.039 0.000 2.557 155 G HA2 0.583 4.544 3.960 0.002 0.000 0.310 155 G HA3 0.583 4.544 3.960 0.002 0.000 0.310 155 G C -1.276 173.626 174.900 0.003 0.000 1.328 155 G CA -0.588 44.538 45.100 0.043 0.000 0.945 155 G HN 0.536 nan 8.290 nan 0.000 0.494 156 D N 1.411 121.861 120.400 0.083 0.000 2.192 156 D HA 0.581 5.223 4.640 0.002 0.000 0.246 156 D C 0.008 176.309 176.300 0.002 0.000 1.042 156 D CA 0.075 54.109 54.000 0.058 0.000 0.847 156 D CB 2.355 43.248 40.800 0.155 0.000 1.186 156 D HN 0.302 nan 8.370 nan 0.000 0.461 157 I N 0.451 120.988 120.570 -0.055 0.000 2.569 157 I HA 0.197 4.368 4.170 0.002 0.000 0.290 157 I C 0.078 176.147 176.117 -0.079 0.000 1.088 157 I CA -0.994 60.261 61.300 -0.074 0.000 1.047 157 I CB 2.224 40.141 38.000 -0.139 0.000 1.237 157 I HN 0.172 nan 8.210 nan 0.000 0.421 158 T N 4.124 118.650 114.554 -0.046 0.000 2.747 158 T HA 0.620 4.971 4.350 0.002 0.000 0.301 158 T C -0.208 174.481 174.700 -0.019 0.000 0.952 158 T CA -0.575 61.503 62.100 -0.037 0.000 0.983 158 T CB 0.263 69.120 68.868 -0.017 0.000 0.930 158 T HN 0.467 nan 8.240 nan 0.000 0.494 159 M N 2.547 122.136 119.600 -0.017 0.000 2.654 159 M HA 0.758 5.240 4.480 0.002 0.000 0.310 159 M C -0.226 176.203 176.300 0.216 0.000 1.211 159 M CA -1.116 54.231 55.300 0.078 0.000 0.947 159 M CB 2.240 34.817 32.600 -0.039 0.000 1.647 159 M HN 0.774 nan 8.290 nan 0.000 0.481 160 A N 2.032 125.081 122.820 0.382 0.000 2.437 160 A HA 0.706 5.027 4.320 0.002 0.000 0.293 160 A C -1.420 176.389 177.584 0.374 0.000 1.038 160 A CA -0.658 51.581 52.037 0.338 0.000 0.708 160 A CB 1.118 20.253 19.000 0.225 0.000 1.251 160 A HN 0.820 nan 8.150 nan 0.000 0.409 161 L N 2.541 123.845 121.223 0.136 0.000 2.276 161 L HA 0.369 4.710 4.340 0.002 0.000 0.286 161 L C -0.079 176.807 176.870 0.027 0.000 1.061 161 L CA -0.756 54.019 54.840 -0.108 0.000 0.807 161 L CB 1.329 43.207 42.059 -0.301 0.000 1.177 161 L HN 0.755 nan 8.230 nan 0.000 0.429 162 L N 5.175 126.367 121.223 -0.052 0.000 2.416 162 L HA 0.315 4.656 4.340 0.002 0.000 0.272 162 L C -0.481 176.272 176.870 -0.194 0.000 1.161 162 L CA 0.590 55.269 54.840 -0.268 0.000 0.845 162 L CB 0.390 42.342 42.059 -0.178 0.000 1.119 162 L HN 0.391 nan 8.230 nan 0.000 0.464 163 L N 3.554 124.648 121.223 -0.215 0.000 2.313 163 L HA 0.495 4.836 4.340 0.002 0.000 0.268 163 L C 0.188 176.984 176.870 -0.124 0.000 1.010 163 L CA -1.063 53.688 54.840 -0.149 0.000 0.814 163 L CB 1.259 43.241 42.059 -0.129 0.000 1.304 163 L HN 0.559 nan 8.230 nan 0.000 0.441 164 E N 0.678 120.819 120.200 -0.098 0.000 2.452 164 E HA 0.177 4.528 4.350 0.002 0.000 0.261 164 E C 0.749 177.310 176.600 -0.064 0.000 0.987 164 E CA 0.922 57.280 56.400 -0.071 0.000 0.926 164 E CB 0.371 30.034 29.700 -0.061 0.000 0.934 164 E HN 0.871 nan 8.360 nan 0.000 0.452 165 G N 3.670 112.441 108.800 -0.048 0.000 2.175 165 G HA2 -0.350 3.611 3.960 0.002 0.000 0.244 165 G HA3 -0.350 3.611 3.960 0.002 0.000 0.244 165 G C 0.480 175.358 174.900 -0.037 0.000 0.982 165 G CA -0.002 45.076 45.100 -0.036 0.000 0.641 165 G HN 0.652 nan 8.290 nan 0.000 0.527 166 N N -1.593 117.069 118.700 -0.064 0.000 2.878 166 N HA -0.193 4.548 4.740 0.002 0.000 0.247 166 N C 0.886 176.339 175.510 -0.095 0.000 1.021 166 N CA 1.767 54.768 53.050 -0.081 0.000 0.873 166 N CB -1.522 36.952 38.487 -0.021 0.000 1.128 166 N HN 1.950 nan 8.380 nan 0.000 0.571 167 A N -0.135 122.637 122.820 -0.079 0.000 2.327 167 A HA 0.500 4.821 4.320 0.002 0.000 0.255 167 A C 0.199 177.701 177.584 -0.138 0.000 1.099 167 A CA 0.258 52.282 52.037 -0.022 0.000 0.801 167 A CB 0.308 19.315 19.000 0.013 0.000 1.062 167 A HN 0.363 nan 8.150 nan 0.000 0.496 168 H N -1.874 117.244 119.070 0.080 0.000 2.670 168 H HA 0.560 5.117 4.556 0.002 0.000 0.361 168 H C -1.582 173.862 175.328 0.193 0.000 1.169 168 H CA 0.083 56.198 56.048 0.113 0.000 1.198 168 H CB 1.538 31.357 29.762 0.096 0.000 1.700 168 H HN 0.600 nan 8.280 nan 0.000 0.542 169 Y N 1.843 122.240 120.300 0.162 0.000 2.327 169 Y HA 0.374 4.925 4.550 0.001 0.000 0.325 169 Y C -1.003 175.019 175.900 0.202 0.000 0.999 169 Y CA -1.042 57.145 58.100 0.144 0.000 1.195 169 Y CB 0.633 39.142 38.460 0.083 0.000 1.132 169 Y HN 0.500 nan 8.280 nan 0.000 0.455 170 R N 4.182 124.672 120.500 -0.017 0.000 2.410 170 R HA 0.500 4.842 4.340 0.002 0.000 0.288 170 R C -1.080 175.095 176.300 -0.208 0.000 1.051 170 R CA -0.256 55.814 56.100 -0.049 0.000 1.021 170 R CB 1.169 31.471 30.300 0.004 0.000 1.032 170 R HN 0.779 nan 8.270 nan 0.000 0.481 171 C N 2.708 121.915 119.300 -0.156 0.000 2.608 171 C HA 0.375 4.837 4.460 0.002 0.000 0.325 171 C C -1.349 173.495 174.990 -0.243 0.000 1.147 171 C CA -0.703 58.095 59.018 -0.367 0.000 1.359 171 C CB 1.309 28.723 27.740 -0.543 0.000 1.912 171 C HN 0.693 nan 8.230 nan 0.000 0.466 172 D N 2.979 123.224 120.400 -0.258 0.000 2.193 172 D HA 0.434 5.076 4.640 0.002 0.000 0.244 172 D C -0.516 175.654 176.300 -0.217 0.000 1.064 172 D CA 0.441 54.331 54.000 -0.183 0.000 0.845 172 D CB 2.071 42.798 40.800 -0.122 0.000 1.148 172 D HN 0.568 nan 8.370 nan 0.000 0.464 173 S N 2.401 117.982 115.700 -0.199 0.000 2.454 173 S HA 0.533 5.004 4.470 0.002 0.000 0.306 173 S C -0.483 174.024 174.600 -0.156 0.000 1.100 173 S CA -0.868 57.204 58.200 -0.213 0.000 1.087 173 S CB 0.911 63.943 63.200 -0.280 0.000 1.019 173 S HN 0.427 nan 8.310 nan 0.000 0.480 174 R N 3.089 123.500 120.500 -0.147 0.000 2.439 174 R HA 0.545 4.886 4.340 0.002 0.000 0.310 174 R C -1.311 174.879 176.300 -0.182 0.000 0.955 174 R CA -0.330 55.694 56.100 -0.127 0.000 0.853 174 R CB 1.376 31.630 30.300 -0.077 0.000 1.171 174 R HN 0.638 nan 8.270 nan 0.000 0.449 175 T N 2.898 117.302 114.554 -0.250 0.000 2.829 175 T HA 0.335 4.686 4.350 0.002 0.000 0.280 175 T C -0.549 173.887 174.700 -0.439 0.000 0.999 175 T CA -0.672 61.175 62.100 -0.422 0.000 0.983 175 T CB 1.666 70.090 68.868 -0.741 0.000 0.968 175 T HN 0.656 nan 8.240 nan 0.000 0.446 176 T N 0.827 115.176 114.554 -0.342 0.000 2.771 176 T HA 0.636 4.988 4.350 0.002 0.000 0.281 176 T C -1.078 173.527 174.700 -0.157 0.000 0.982 176 T CA -0.761 61.214 62.100 -0.209 0.000 0.978 176 T CB 0.340 69.161 68.868 -0.078 0.000 0.930 176 T HN 0.455 nan 8.240 nan 0.000 0.447 177 Y N 1.380 121.781 120.300 0.167 0.000 2.335 177 Y HA 0.567 5.119 4.550 0.003 0.000 0.338 177 Y C 0.521 176.594 175.900 0.288 0.000 0.977 177 Y CA -1.061 57.255 58.100 0.360 0.000 1.114 177 Y CB 1.923 40.646 38.460 0.437 0.000 1.182 177 Y HN 0.509 nan 8.280 nan 0.000 0.463 178 K N 2.456 123.169 120.400 0.523 0.000 2.545 178 K HA 0.698 5.020 4.320 0.002 0.000 0.252 178 K C -0.773 176.037 176.600 0.350 0.000 0.948 178 K CA -0.807 55.699 56.287 0.365 0.000 0.827 178 K CB 2.024 34.645 32.500 0.202 0.000 1.128 178 K HN 0.763 nan 8.250 nan 0.000 0.429 179 A N 2.495 125.471 122.820 0.259 0.000 2.462 179 A HA 0.062 4.383 4.320 0.002 0.000 0.243 179 A C 1.160 178.753 177.584 0.015 0.000 1.076 179 A CA 0.004 52.040 52.037 -0.002 0.000 0.773 179 A CB 0.436 19.250 19.000 -0.310 0.000 1.010 179 A HN 0.697 nan 8.150 nan 0.000 0.493 180 K N 0.750 121.132 120.400 -0.031 0.000 2.062 180 K HA -0.052 4.270 4.320 0.002 0.000 0.205 180 K C 0.692 177.269 176.600 -0.039 0.000 1.051 180 K CA 1.037 57.306 56.287 -0.030 0.000 0.941 180 K CB -0.075 32.394 32.500 -0.052 0.000 0.719 180 K HN 0.874 nan 8.250 nan 0.000 0.440 181 E N 1.616 121.774 120.200 -0.070 0.000 2.313 181 E HA 0.040 4.392 4.350 0.002 0.000 0.276 181 E C -0.767 175.804 176.600 -0.048 0.000 1.031 181 E CA -0.172 56.192 56.400 -0.059 0.000 0.857 181 E CB 0.747 30.401 29.700 -0.077 0.000 1.040 181 E HN -0.020 nan 8.360 nan 0.000 0.408 182 K N 1.632 122.016 120.400 -0.027 0.000 2.258 182 K HA 0.211 4.532 4.320 0.002 0.000 0.264 182 K C 0.648 177.236 176.600 -0.020 0.000 1.007 182 K CA 0.646 56.925 56.287 -0.014 0.000 0.941 182 K CB 0.753 33.249 32.500 -0.006 0.000 0.966 182 K HN 0.845 nan 8.250 nan 0.000 0.480 183 G N 0.347 109.142 108.800 -0.008 0.000 2.141 183 G HA2 -0.229 3.732 3.960 0.002 0.000 0.242 183 G HA3 -0.229 3.732 3.960 0.002 0.000 0.242 183 G C 0.021 174.908 174.900 -0.020 0.000 0.982 183 G CA -0.145 44.950 45.100 -0.009 0.000 0.662 183 G HN 0.387 nan 8.290 nan 0.000 0.527 184 V N 1.596 121.488 119.914 -0.037 0.000 2.479 184 V HA 0.240 4.361 4.120 0.002 0.000 0.281 184 V C 1.195 177.307 176.094 0.030 0.000 1.031 184 V CA 0.177 62.427 62.300 -0.084 0.000 1.038 184 V CB 1.329 32.982 31.823 -0.283 0.000 0.981 184 V HN 0.466 nan 8.190 nan 0.000 0.478 185 K N 5.437 125.842 120.400 0.009 0.000 2.447 185 K HA 0.192 4.514 4.320 0.002 0.000 0.281 185 K C -0.456 176.212 176.600 0.114 0.000 1.031 185 K CA -0.327 55.984 56.287 0.041 0.000 1.019 185 K CB 0.250 32.751 32.500 0.002 0.000 0.918 185 K HN 0.570 nan 8.250 nan 0.000 0.476 186 L N 7.363 128.624 121.223 0.063 0.000 2.397 186 L HA 0.293 4.634 4.340 0.002 0.000 0.271 186 L C -1.617 175.228 176.870 -0.043 0.000 1.148 186 L CA -1.898 52.916 54.840 -0.043 0.000 0.825 186 L CB 0.698 42.694 42.059 -0.105 0.000 1.117 186 L HN 0.707 nan 8.230 nan 0.000 0.456 187 P HA 0.189 nan 4.420 nan 0.000 0.276 187 P C -0.192 177.138 177.300 0.050 0.000 1.261 187 P CA -0.408 62.683 63.100 -0.016 0.000 0.800 187 P CB 0.759 32.455 31.700 -0.005 0.000 1.066 188 G N -0.523 108.333 108.800 0.093 0.000 2.621 188 G HA2 0.191 4.152 3.960 0.002 0.000 0.271 188 G HA3 0.191 4.152 3.960 0.002 0.000 0.271 188 G C -0.976 174.074 174.900 0.249 0.000 1.236 188 G CA -0.572 44.618 45.100 0.149 0.000 0.958 188 G HN 0.518 nan 8.290 nan 0.000 0.512 189 Y N 2.139 122.513 120.300 0.123 0.000 2.810 189 Y HA 0.243 4.794 4.550 0.002 0.000 0.332 189 Y C 0.895 176.888 175.900 0.156 0.000 1.243 189 Y CA 0.750 58.913 58.100 0.106 0.000 1.537 189 Y CB 0.082 38.577 38.460 0.058 0.000 1.265 189 Y HN 0.738 nan 8.280 nan 0.000 0.572 190 H N 4.110 122.790 119.070 -0.649 0.000 2.918 190 H HA 0.549 5.107 4.556 0.003 0.000 0.303 190 H C -2.215 172.706 175.328 -0.678 0.000 1.380 190 H CA -1.270 54.467 56.048 -0.518 0.000 1.134 190 H CB 0.756 30.373 29.762 -0.242 0.000 1.842 190 H HN 0.584 nan 8.280 nan 0.000 0.533 191 L N 0.729 121.654 121.223 -0.497 0.000 2.354 191 L HA 0.539 4.880 4.340 0.002 0.000 0.269 191 L C -0.363 176.232 176.870 -0.458 0.000 1.005 191 L CA -0.908 53.597 54.840 -0.558 0.000 0.819 191 L CB 2.129 43.775 42.059 -0.688 0.000 1.311 191 L HN 0.492 nan 8.230 nan 0.000 0.423 192 V N 1.344 121.074 119.914 -0.307 0.000 2.409 192 V HA 0.358 4.479 4.120 0.002 0.000 0.290 192 V C -0.903 175.040 176.094 -0.251 0.000 1.017 192 V CA -0.891 61.235 62.300 -0.289 0.000 0.841 192 V CB 1.494 33.125 31.823 -0.320 0.000 1.003 192 V HN 0.604 nan 8.190 nan 0.000 0.426 193 D N 3.553 123.862 120.400 -0.152 0.000 2.389 193 D HA 0.336 4.977 4.640 0.002 0.000 0.247 193 D C -0.090 176.007 176.300 -0.338 0.000 1.128 193 D CA 0.355 54.280 54.000 -0.125 0.000 0.884 193 D CB 0.549 41.304 40.800 -0.075 0.000 1.194 193 D HN 0.507 nan 8.370 nan 0.000 0.441 194 H N 0.135 119.155 119.070 -0.083 0.000 2.690 194 H HA 0.461 5.018 4.556 0.003 0.000 0.368 194 H C -0.805 174.492 175.328 -0.052 0.000 1.150 194 H CA -0.665 55.328 56.048 -0.092 0.000 1.174 194 H CB 2.205 31.906 29.762 -0.103 0.000 1.684 194 H HN 0.321 nan 8.280 nan 0.000 0.538 195 C N 4.286 123.646 119.300 0.101 0.000 2.535 195 C HA 0.635 5.096 4.460 0.002 0.000 0.319 195 C C -0.535 174.536 174.990 0.135 0.000 1.171 195 C CA -0.453 58.643 59.018 0.129 0.000 1.394 195 C CB -0.195 27.629 27.740 0.141 0.000 1.990 195 C HN 0.791 nan 8.230 nan 0.000 0.466 196 I N 4.495 125.168 120.570 0.172 0.000 2.608 196 I HA 0.635 4.806 4.170 0.002 0.000 0.295 196 I C -0.898 175.379 176.117 0.267 0.000 1.049 196 I CA 0.008 61.419 61.300 0.184 0.000 1.063 196 I CB 1.605 39.687 38.000 0.137 0.000 1.248 196 I HN 0.845 nan 8.210 nan 0.000 0.424 197 E N 7.330 127.697 120.200 0.279 0.000 2.304 197 E HA 0.367 4.719 4.350 0.002 0.000 0.277 197 E C -1.570 175.178 176.600 0.248 0.000 0.898 197 E CA -0.668 55.894 56.400 0.270 0.000 0.764 197 E CB 1.886 31.747 29.700 0.268 0.000 1.216 197 E HN 0.572 nan 8.360 nan 0.000 0.419 198 I N 6.555 127.257 120.570 0.220 0.000 2.347 198 I HA 0.028 4.200 4.170 0.002 0.000 0.294 198 I C 1.292 177.490 176.117 0.136 0.000 1.090 198 I CA 0.037 61.445 61.300 0.180 0.000 1.314 198 I CB 0.522 38.639 38.000 0.196 0.000 1.423 198 I HN 0.656 nan 8.210 nan 0.000 0.503 199 L N 4.976 126.255 121.223 0.093 0.000 2.109 199 L HA -0.047 4.294 4.340 0.002 0.000 0.207 199 L C 0.904 177.769 176.870 -0.008 0.000 1.086 199 L CA 0.787 55.647 54.840 0.034 0.000 0.760 199 L CB -0.377 41.682 42.059 0.001 0.000 0.910 199 L HN 0.757 nan 8.230 nan 0.000 0.437 200 S N -1.477 114.209 115.700 -0.023 0.000 2.588 200 S HA 0.612 5.084 4.470 0.002 0.000 0.269 200 S C -1.089 173.440 174.600 -0.117 0.000 1.157 200 S CA -0.925 57.206 58.200 -0.115 0.000 0.824 200 S CB 2.027 65.142 63.200 -0.142 0.000 1.126 200 S HN 0.391 nan 8.310 nan 0.000 0.464 201 H N -1.620 117.274 119.070 -0.293 0.000 3.037 201 H HA 0.682 5.240 4.556 0.003 0.000 0.336 201 H C -1.541 173.541 175.328 -0.411 0.000 1.323 201 H CA -0.823 54.959 56.048 -0.444 0.000 1.159 201 H CB 0.179 29.458 29.762 -0.804 0.000 1.882 201 H HN 0.647 nan 8.280 nan 0.000 0.535 202 D N 0.407 120.638 120.400 -0.282 0.000 2.411 202 D HA 0.095 4.736 4.640 0.002 0.000 0.251 202 D C 1.165 177.361 176.300 -0.174 0.000 1.201 202 D CA -0.829 53.031 54.000 -0.233 0.000 0.996 202 D CB 1.040 41.750 40.800 -0.150 0.000 1.101 202 D HN 0.697 nan 8.370 nan 0.000 0.504 203 K N -0.863 119.463 120.400 -0.123 0.000 2.074 203 K HA -0.184 4.137 4.320 0.002 0.000 0.209 203 K C 0.381 176.982 176.600 0.001 0.000 1.048 203 K CA 1.550 57.804 56.287 -0.055 0.000 0.926 203 K CB -0.027 32.449 32.500 -0.041 0.000 0.713 203 K HN 0.387 nan 8.250 nan 0.000 0.444 204 D N -0.924 119.473 120.400 -0.005 0.000 2.340 204 D HA 0.012 4.653 4.640 0.002 0.000 0.217 204 D C -0.497 175.878 176.300 0.124 0.000 1.081 204 D CA 0.059 54.092 54.000 0.055 0.000 0.842 204 D CB 0.208 41.015 40.800 0.012 0.000 0.934 204 D HN 0.187 nan 8.370 nan 0.000 0.511 205 Y N 0.051 120.280 120.300 -0.118 0.000 4.079 205 Y HA -0.288 4.264 4.550 0.003 0.000 0.223 205 Y C 1.385 177.153 175.900 -0.221 0.000 1.155 205 Y CA 0.099 58.040 58.100 -0.264 0.000 1.805 205 Y CB -2.381 35.856 38.460 -0.372 0.000 1.571 205 Y HN 0.118 nan 8.280 nan 0.000 0.654 206 N N 0.518 119.198 118.700 -0.034 0.000 2.331 206 N HA -0.034 4.708 4.740 0.002 0.000 0.180 206 N C 0.307 175.785 175.510 -0.053 0.000 1.019 206 N CA 1.180 54.222 53.050 -0.013 0.000 0.881 206 N CB 0.145 38.629 38.487 -0.005 0.000 0.972 206 N HN 0.469 nan 8.380 nan 0.000 0.435 207 K N 0.625 120.954 120.400 -0.119 0.000 2.426 207 K HA 0.532 4.854 4.320 0.002 0.000 0.254 207 K C -1.241 175.228 176.600 -0.219 0.000 0.936 207 K CA -0.449 55.754 56.287 -0.139 0.000 0.801 207 K CB 3.108 35.544 32.500 -0.106 0.000 1.139 207 K HN -0.300 nan 8.250 nan 0.000 0.424 208 V N 2.563 122.330 119.914 -0.245 0.000 2.760 208 V HA 0.328 4.449 4.120 0.002 0.000 0.309 208 V C -0.825 175.170 176.094 -0.165 0.000 1.077 208 V CA -0.967 61.166 62.300 -0.279 0.000 0.910 208 V CB 2.130 33.603 31.823 -0.582 0.000 1.008 208 V HN 0.642 nan 8.190 nan 0.000 0.424 209 K N 3.811 124.150 120.400 -0.101 0.000 2.293 209 K HA 0.670 4.991 4.320 0.002 0.000 0.267 209 K C -1.512 175.096 176.600 0.013 0.000 1.010 209 K CA -0.551 55.707 56.287 -0.049 0.000 0.875 209 K CB 1.390 33.864 32.500 -0.044 0.000 1.106 209 K HN 0.519 nan 8.250 nan 0.000 0.450 210 L N 5.060 126.305 121.223 0.037 0.000 2.334 210 L HA 0.505 4.846 4.340 0.002 0.000 0.273 210 L C -1.649 175.325 176.870 0.173 0.000 1.013 210 L CA -0.618 54.292 54.840 0.116 0.000 0.816 210 L CB 1.330 43.458 42.059 0.115 0.000 1.278 210 L HN 0.660 nan 8.230 nan 0.000 0.431 211 Y N 3.177 123.514 120.300 0.062 0.000 2.457 211 Y HA 0.592 5.144 4.550 0.002 0.000 0.343 211 Y C -1.194 174.758 175.900 0.086 0.000 0.994 211 Y CA -0.583 57.546 58.100 0.048 0.000 1.031 211 Y CB 1.488 39.971 38.460 0.040 0.000 1.246 211 Y HN 0.727 nan 8.280 nan 0.000 0.449 212 E N 4.547 124.363 120.200 -0.641 0.000 2.317 212 E HA 0.265 4.617 4.350 0.002 0.000 0.270 212 E C -2.043 174.181 176.600 -0.627 0.000 0.885 212 E CA -0.814 55.314 56.400 -0.453 0.000 0.760 212 E CB 1.814 31.429 29.700 -0.143 0.000 1.227 212 E HN 0.935 nan 8.360 nan 0.000 0.434 213 H N 1.505 120.345 119.070 -0.383 0.000 2.667 213 H HA 0.713 5.271 4.556 0.002 0.000 0.353 213 H C -1.847 173.426 175.328 -0.091 0.000 1.072 213 H CA -0.655 55.275 56.048 -0.198 0.000 1.214 213 H CB 1.671 31.405 29.762 -0.048 0.000 1.600 213 H HN 0.520 nan 8.280 nan 0.000 0.527 214 A N 4.603 127.407 122.820 -0.027 0.000 2.455 214 A HA 0.572 4.894 4.320 0.002 0.000 0.300 214 A C -1.592 175.861 177.584 -0.219 0.000 1.040 214 A CA -0.539 51.345 52.037 -0.256 0.000 0.697 214 A CB 1.792 20.618 19.000 -0.291 0.000 1.265 214 A HN 0.402 nan 8.150 nan 0.000 0.407 215 V N 1.537 121.273 119.914 -0.298 0.000 2.569 215 V HA 0.668 4.789 4.120 0.002 0.000 0.301 215 V C 0.450 176.422 176.094 -0.203 0.000 1.044 215 V CA -0.363 61.819 62.300 -0.198 0.000 0.874 215 V CB 1.474 33.206 31.823 -0.152 0.000 1.002 215 V HN 1.413 nan 8.190 nan 0.000 0.424 216 A N 4.203 126.810 122.820 -0.356 0.000 2.354 216 A HA 0.856 5.178 4.320 0.002 0.000 0.269 216 A C -0.267 177.218 177.584 -0.166 0.000 1.109 216 A CA 0.142 51.900 52.037 -0.464 0.000 0.800 216 A CB 0.209 18.441 19.000 -1.279 0.000 1.045 216 A HN 1.431 nan 8.150 nan 0.000 0.489 217 H N -2.379 116.583 119.070 -0.180 0.000 2.948 217 H HA 0.559 5.116 4.556 0.002 0.000 0.315 217 H C -0.119 175.230 175.328 0.035 0.000 1.360 217 H CA -0.119 55.898 56.048 -0.052 0.000 1.125 217 H CB 0.758 30.511 29.762 -0.016 0.000 1.844 217 H HN 0.182 nan 8.280 nan 0.000 0.529 218 S N -0.038 115.792 115.700 0.216 0.000 2.575 218 S HA 0.425 4.897 4.470 0.002 0.000 0.215 218 S C 0.965 175.687 174.600 0.202 0.000 0.966 218 S CA 0.275 58.595 58.200 0.200 0.000 0.911 218 S CB -0.356 63.031 63.200 0.310 0.000 0.780 218 S HN 1.133 nan 8.310 nan 0.000 0.514 219 G N 1.490 110.492 108.800 0.336 0.000 2.782 219 G HA2 -0.223 3.739 3.960 0.002 0.000 0.228 219 G HA3 -0.223 3.739 3.960 0.002 0.000 0.228 219 G C -0.513 174.511 174.900 0.207 0.000 1.372 219 G CA -0.891 44.399 45.100 0.318 0.000 0.862 219 G HN 0.337 nan 8.290 nan 0.000 0.547 220 L N 1.408 122.716 121.223 0.141 0.000 2.485 220 L HA 0.229 4.570 4.340 0.002 0.000 0.275 220 L C -0.432 176.480 176.870 0.070 0.000 1.207 220 L CA -0.615 54.274 54.840 0.083 0.000 0.855 220 L CB 0.731 42.825 42.059 0.058 0.000 1.114 220 L HN 0.591 nan 8.230 nan 0.000 0.485 221 P HA 0.099 nan 4.420 nan 0.000 0.261 221 P C -0.164 177.156 177.300 0.034 0.000 1.352 221 P CA 0.065 63.187 63.100 0.036 0.000 0.891 221 P CB 0.311 32.023 31.700 0.020 0.000 1.383 222 D N 0.452 120.885 120.400 0.055 0.000 2.460 222 D HA 0.043 4.684 4.640 0.002 0.000 0.229 222 D C 0.435 176.778 176.300 0.072 0.000 1.170 222 D CA 0.100 54.122 54.000 0.037 0.000 0.827 222 D CB 0.158 40.973 40.800 0.024 0.000 0.973 222 D HN 0.376 nan 8.370 nan 0.000 0.496 223 N N 0.000 118.744 118.700 0.073 0.000 1.763 223 N HA 0.000 4.741 4.740 0.002 0.000 0.220 223 N CA 0.000 53.083 53.050 0.055 0.000 0.885 223 N CB 0.000 38.518 38.487 0.052 0.000 1.341 223 N HN 0.000 nan 8.380 nan 0.000 0.667