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 1ams_1_A DATA FIRST_RESID 5 DATA SEQUENCE MFENITAAPA DPILGLADLF RADERPGKIN LGIGVYKDET GKTPVLTSVK DATA SEQUENCE KAEQYLLENE XTTKNYLGID GIPEFGRCTQ ELLFGKGSAL INDKRARTAQ DATA SEQUENCE TPGGTGALRV AADFLAKNTS VKXXRXXXVW VSNPSWPNHK SVFNSAGLXE DATA SEQUENCE VREYAYYDAE NHTLDFDALI NSLNEAQAGD VVLFHGCCHN PTGIDPTLEQ DATA SEQUENCE WQTLAQLSVE KGWLPLFDFA YQGFARGXLE EDAEGLRAFA AMHKELIVAS DATA SEQUENCE SYSKNFGLYN ERVGACTLVA ADSETVDRAF SQMKAAIRAN YSNPPAHGAS DATA SEQUENCE VVATILSNDA LRAIWEQELT DMRQRIQRMR QLFVNTLQEK GANRDFSFII DATA SEQUENCE KQNGMFSFSG LTKEQVLRLR EEFGVYAVAS GRVNVAGMTP DNMAPLCEAI DATA SEQUENCE VAXVL 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.005 176.300 -0.491 0.000 1.140 5 M CA 0.000 54.968 55.300 -0.554 0.000 0.988 5 M CB 0.000 32.442 32.600 -0.264 0.000 1.302 6 F N -0.920 119.031 119.950 0.001 0.000 2.717 6 F HA 0.211 4.752 4.527 0.022 0.000 0.297 6 F C 1.626 177.427 175.800 0.001 0.000 1.113 6 F CA 0.028 58.028 58.000 0.002 0.000 1.319 6 F CB -0.506 38.495 39.000 0.002 0.000 1.097 6 F HN 0.674 nan 8.300 nan 0.000 0.595 7 E N 0.379 120.648 120.200 0.116 0.000 2.253 7 E HA -0.268 4.095 4.350 0.021 0.000 0.202 7 E C 1.205 177.841 176.600 0.059 0.000 1.014 7 E CA 1.639 58.086 56.400 0.077 0.000 0.823 7 E CB -0.837 28.884 29.700 0.034 0.000 0.736 7 E HN 0.455 nan 8.360 nan 0.000 0.478 8 N N 0.102 118.834 118.700 0.053 0.000 2.230 8 N HA 0.118 4.870 4.740 0.021 0.000 0.202 8 N C -0.412 175.128 175.510 0.050 0.000 1.119 8 N CA -0.197 52.877 53.050 0.040 0.000 0.851 8 N CB 0.363 38.863 38.487 0.022 0.000 0.990 8 N HN 0.145 nan 8.380 nan 0.000 0.497 9 I N 1.492 122.109 120.570 0.078 0.000 2.668 9 I HA -0.079 4.103 4.170 0.021 0.000 0.285 9 I C 0.912 177.055 176.117 0.044 0.000 1.168 9 I CA 0.505 61.848 61.300 0.071 0.000 1.424 9 I CB 0.767 38.826 38.000 0.099 0.000 1.377 9 I HN -0.113 nan 8.210 nan 0.000 0.560 10 T N 6.654 121.226 114.554 0.030 0.000 2.761 10 T HA 0.423 4.785 4.350 0.021 0.000 0.296 10 T C 0.382 175.089 174.700 0.013 0.000 0.934 10 T CA -0.728 61.384 62.100 0.019 0.000 1.091 10 T CB 0.211 69.087 68.868 0.014 0.000 0.896 10 T HN 0.690 nan 8.240 nan 0.000 0.515 11 A N 4.499 127.326 122.820 0.010 0.000 2.587 11 A HA 0.513 4.845 4.320 0.021 0.000 0.235 11 A C 1.009 178.593 177.584 0.000 0.000 1.044 11 A CA 0.134 52.173 52.037 0.004 0.000 0.754 11 A CB -0.409 18.594 19.000 0.005 0.000 0.968 11 A HN 1.244 nan 8.150 nan 0.000 0.509 12 A N 3.909 126.726 122.820 -0.005 0.000 2.366 12 A HA 0.592 4.925 4.320 0.021 0.000 0.249 12 A C -0.975 176.605 177.584 -0.007 0.000 1.084 12 A CA -0.700 51.333 52.037 -0.008 0.000 0.794 12 A CB -0.565 18.427 19.000 -0.013 0.000 1.034 12 A HN 0.883 nan 8.150 nan 0.000 0.491 13 P HA 0.509 nan 4.420 nan 0.000 0.279 13 P C -0.487 176.809 177.300 -0.007 0.000 1.276 13 P CA -0.252 62.843 63.100 -0.007 0.000 0.801 13 P CB 0.835 32.528 31.700 -0.012 0.000 1.127 14 A N 0.633 123.452 122.820 -0.002 0.000 2.401 14 A HA 0.136 4.468 4.320 0.021 0.000 0.259 14 A C 0.462 178.043 177.584 -0.004 0.000 1.103 14 A CA -0.358 51.681 52.037 0.003 0.000 0.789 14 A CB -0.330 18.678 19.000 0.013 0.000 1.035 14 A HN 0.624 nan 8.150 nan 0.000 0.491 15 D N 2.962 123.359 120.400 -0.004 0.000 2.424 15 D HA 0.086 4.739 4.640 0.021 0.000 0.244 15 D C -1.398 174.898 176.300 -0.008 0.000 1.134 15 D CA -1.037 52.954 54.000 -0.016 0.000 0.881 15 D CB 1.015 41.809 40.800 -0.010 0.000 1.191 15 D HN 0.310 nan 8.370 nan 0.000 0.445 16 P HA -0.059 nan 4.420 nan 0.000 0.250 16 P C 0.623 177.925 177.300 0.004 0.000 1.239 16 P CA 0.529 63.620 63.100 -0.015 0.000 0.756 16 P CB 0.399 32.074 31.700 -0.041 0.000 1.013 17 I N -2.134 118.447 120.570 0.017 0.000 3.557 17 I HA -0.015 4.167 4.170 0.021 0.000 0.259 17 I C 2.344 178.491 176.117 0.049 0.000 1.108 17 I CA -0.054 61.268 61.300 0.037 0.000 1.536 17 I CB -1.152 36.881 38.000 0.055 0.000 1.727 17 I HN -0.190 nan 8.210 nan 0.000 0.408 18 L N 1.790 123.039 121.223 0.045 0.000 2.103 18 L HA -0.205 4.148 4.340 0.021 0.000 0.215 18 L C 2.535 179.441 176.870 0.060 0.000 1.080 18 L CA 2.561 57.429 54.840 0.048 0.000 0.764 18 L CB -1.952 40.130 42.059 0.038 0.000 0.890 18 L HN 0.420 nan 8.230 nan 0.000 0.435 19 G N -0.196 108.640 108.800 0.059 0.000 2.469 19 G HA2 -0.251 3.722 3.960 0.021 0.000 0.219 19 G HA3 -0.251 3.722 3.960 0.021 0.000 0.219 19 G C 1.635 176.607 174.900 0.120 0.000 1.150 19 G CA 0.365 45.509 45.100 0.074 0.000 0.763 19 G HN 0.178 nan 8.290 nan 0.000 0.561 20 L N 1.229 122.536 121.223 0.141 0.000 1.971 20 L HA -0.175 4.178 4.340 0.021 0.000 0.215 20 L C 3.441 180.468 176.870 0.261 0.000 1.072 20 L CA 2.138 57.127 54.840 0.248 0.000 0.758 20 L CB -1.648 40.545 42.059 0.223 0.000 0.889 20 L HN 0.367 nan 8.230 nan 0.000 0.433 21 A N 0.377 123.282 122.820 0.143 0.000 1.909 21 A HA -0.335 3.997 4.320 0.021 0.000 0.221 21 A C 1.976 179.668 177.584 0.180 0.000 1.223 21 A CA 2.712 54.822 52.037 0.122 0.000 0.658 21 A CB -1.109 17.933 19.000 0.069 0.000 0.831 21 A HN 0.521 nan 8.150 nan 0.000 0.462 22 D N -0.671 119.815 120.400 0.142 0.000 2.097 22 D HA -0.099 4.554 4.640 0.021 0.000 0.195 22 D C 1.780 178.164 176.300 0.140 0.000 0.989 22 D CA 0.978 55.048 54.000 0.117 0.000 0.827 22 D CB -0.184 40.667 40.800 0.086 0.000 0.966 22 D HN 0.296 nan 8.370 nan 0.000 0.456 23 L N -0.000 121.354 121.223 0.219 0.000 2.376 23 L HA -0.050 4.302 4.340 0.021 0.000 0.219 23 L C 1.596 178.649 176.870 0.306 0.000 1.133 23 L CA 0.880 55.886 54.840 0.276 0.000 0.816 23 L CB -0.291 41.965 42.059 0.329 0.000 0.933 23 L HN 0.061 nan 8.230 nan 0.000 0.449 24 F N 2.094 122.038 119.950 -0.010 0.000 2.037 24 F HA -0.157 4.382 4.527 0.020 0.000 0.291 24 F C 1.778 177.439 175.800 -0.233 0.000 1.137 24 F CA 0.859 58.544 58.000 -0.525 0.000 1.178 24 F CB -0.303 38.363 39.000 -0.557 0.000 0.995 24 F HN 0.082 nan 8.300 nan 0.000 0.472 25 R N 0.803 121.252 120.500 -0.085 0.000 4.886 25 R HA 0.449 4.802 4.340 0.021 0.000 0.181 25 R C -0.002 176.240 176.300 -0.097 0.000 1.989 25 R CA 0.723 56.742 56.100 -0.135 0.000 1.623 25 R CB -0.750 29.564 30.300 0.024 0.000 1.383 25 R HN 0.307 nan 8.270 nan 0.000 0.847 26 A N -0.438 122.298 122.820 -0.141 0.000 1.781 26 A HA -0.002 4.331 4.320 0.021 0.000 0.180 26 A C -0.060 177.477 177.584 -0.079 0.000 1.996 26 A CA -0.132 51.864 52.037 -0.067 0.000 1.576 26 A CB -0.160 18.840 19.000 0.000 0.000 1.609 26 A HN 0.459 nan 8.150 nan 0.000 0.304 27 D N 2.290 122.629 120.400 -0.101 0.000 2.503 27 D HA -0.055 4.597 4.640 0.021 0.000 0.280 27 D C 1.288 177.528 176.300 -0.100 0.000 1.405 27 D CA 0.942 54.909 54.000 -0.055 0.000 1.049 27 D CB 0.427 41.215 40.800 -0.019 0.000 1.127 27 D HN 0.692 nan 8.370 nan 0.000 0.551 28 E N 3.328 123.498 120.200 -0.051 0.000 2.284 28 E HA -0.236 4.127 4.350 0.021 0.000 0.200 28 E C 0.024 176.594 176.600 -0.050 0.000 1.008 28 E CA 0.820 57.190 56.400 -0.051 0.000 0.829 28 E CB 0.014 29.698 29.700 -0.028 0.000 0.744 28 E HN 0.385 nan 8.360 nan 0.000 0.491 29 R N 1.562 122.039 120.500 -0.039 0.000 2.248 29 R HA 0.132 4.485 4.340 0.021 0.000 0.337 29 R C -1.932 174.335 176.300 -0.055 0.000 1.106 29 R CA -1.544 54.541 56.100 -0.024 0.000 0.959 29 R CB 0.677 30.984 30.300 0.012 0.000 1.075 29 R HN 0.133 nan 8.270 nan 0.000 0.480 30 P HA -0.083 nan 4.420 nan 0.000 0.228 30 P C 1.091 178.369 177.300 -0.038 0.000 1.151 30 P CA 0.741 63.796 63.100 -0.075 0.000 0.770 30 P CB 0.349 32.018 31.700 -0.052 0.000 0.786 31 G N 0.218 109.018 108.800 -0.001 0.000 2.956 31 G HA2 -0.100 3.872 3.960 0.021 0.000 0.207 31 G HA3 -0.100 3.872 3.960 0.021 0.000 0.207 31 G C 0.477 175.420 174.900 0.071 0.000 1.162 31 G CA -0.254 44.868 45.100 0.036 0.000 0.796 31 G HN 0.355 nan 8.290 nan 0.000 0.527 32 K N -0.266 120.165 120.400 0.051 0.000 2.229 32 K HA 0.370 4.703 4.320 0.021 0.000 0.250 32 K C -0.559 176.180 176.600 0.232 0.000 1.016 32 K CA 0.141 56.505 56.287 0.128 0.000 0.866 32 K CB 0.732 33.203 32.500 -0.048 0.000 1.028 32 K HN 0.080 nan 8.250 nan 0.000 0.514 33 I N 0.145 120.944 120.570 0.380 0.000 2.722 33 I HA 0.146 4.329 4.170 0.021 0.000 0.292 33 I C -1.368 174.895 176.117 0.243 0.000 1.267 33 I CA -1.034 60.444 61.300 0.296 0.000 1.036 33 I CB 2.192 40.312 38.000 0.200 0.000 1.281 33 I HN 0.638 nan 8.210 nan 0.000 0.423 34 N N 6.195 124.821 118.700 -0.123 0.000 2.443 34 N HA 0.504 5.257 4.740 0.021 0.000 0.269 34 N C -0.468 174.929 175.510 -0.190 0.000 0.985 34 N CA -0.454 52.324 53.050 -0.453 0.000 0.921 34 N CB 1.574 39.215 38.487 -1.409 0.000 1.195 34 N HN 0.638 nan 8.380 nan 0.000 0.492 35 L N 1.562 122.762 121.223 -0.037 0.000 2.857 35 L HA 0.441 4.794 4.340 0.021 0.000 0.249 35 L C 1.226 178.123 176.870 0.045 0.000 1.172 35 L CA -0.178 54.666 54.840 0.006 0.000 0.980 35 L CB 0.852 42.940 42.059 0.047 0.000 1.299 35 L HN 0.543 nan 8.230 nan 0.000 0.535 36 G N 0.450 109.262 108.800 0.021 0.000 4.433 36 G HA2 0.297 4.270 3.960 0.021 0.000 0.304 36 G HA3 0.297 4.270 3.960 0.021 0.000 0.304 36 G C 1.020 175.941 174.900 0.035 0.000 1.254 36 G CA -0.203 44.930 45.100 0.055 0.000 0.999 36 G HN 0.307 nan 8.290 nan 0.000 0.576 37 I N -2.933 117.657 120.570 0.032 0.000 2.585 37 I HA 0.288 4.471 4.170 0.021 0.000 0.254 37 I C 1.999 178.188 176.117 0.120 0.000 1.129 37 I CA 0.598 61.905 61.300 0.011 0.000 1.455 37 I CB -0.041 37.912 38.000 -0.079 0.000 1.111 37 I HN 0.230 nan 8.210 nan 0.000 0.433 38 G N 1.600 110.583 108.800 0.305 0.000 2.257 38 G HA2 -0.242 3.731 3.960 0.021 0.000 0.267 38 G HA3 -0.242 3.731 3.960 0.021 0.000 0.267 38 G C 0.317 175.369 174.900 0.253 0.000 0.984 38 G CA 0.441 45.869 45.100 0.546 0.000 0.626 38 G HN 0.342 nan 8.290 nan 0.000 0.540 39 V N 0.225 120.184 119.914 0.075 0.000 2.732 39 V HA 0.631 4.764 4.120 0.021 0.000 0.310 39 V C 0.234 176.339 176.094 0.017 0.000 1.053 39 V CA -1.124 61.165 62.300 -0.018 0.000 0.957 39 V CB 1.772 33.411 31.823 -0.307 0.000 1.018 39 V HN 0.322 nan 8.190 nan 0.000 0.452 40 Y N 3.288 123.590 120.300 0.003 0.000 2.336 40 Y HA 0.454 5.016 4.550 0.020 0.000 0.331 40 Y C 0.219 176.121 175.900 0.004 0.000 1.211 40 Y CA 0.103 58.219 58.100 0.027 0.000 1.346 40 Y CB 0.644 39.193 38.460 0.149 0.000 1.271 40 Y HN 0.536 nan 8.280 nan 0.000 0.538 41 K N 4.398 124.424 120.400 -0.624 0.000 2.422 41 K HA 0.229 4.561 4.320 0.021 0.000 0.251 41 K C -1.330 174.884 176.600 -0.643 0.000 0.933 41 K CA -1.072 54.972 56.287 -0.405 0.000 0.798 41 K CB 1.464 33.807 32.500 -0.261 0.000 1.238 41 K HN 0.725 nan 8.250 nan 0.000 0.428 42 D N 0.967 121.245 120.400 -0.203 0.000 2.451 42 D HA 0.034 4.686 4.640 0.021 0.000 0.259 42 D C 0.688 176.940 176.300 -0.080 0.000 1.201 42 D CA -0.316 53.642 54.000 -0.070 0.000 1.028 42 D CB 0.579 41.441 40.800 0.105 0.000 1.095 42 D HN 0.364 nan 8.370 nan 0.000 0.539 43 E N -0.669 119.517 120.200 -0.025 0.000 2.284 43 E HA -0.155 4.208 4.350 0.021 0.000 0.200 43 E C 1.591 178.182 176.600 -0.017 0.000 1.008 43 E CA 1.503 57.891 56.400 -0.020 0.000 0.829 43 E CB -0.399 29.303 29.700 0.003 0.000 0.744 43 E HN 0.581 nan 8.360 nan 0.000 0.491 44 T N -1.100 113.448 114.554 -0.010 0.000 2.978 44 T HA 0.142 4.505 4.350 0.021 0.000 0.262 44 T C 1.278 175.971 174.700 -0.011 0.000 1.063 44 T CA 0.917 63.016 62.100 -0.003 0.000 1.140 44 T CB 0.199 69.073 68.868 0.009 0.000 0.886 44 T HN 0.362 nan 8.240 nan 0.000 0.470 45 G N 1.356 110.137 108.800 -0.032 0.000 2.270 45 G HA2 -0.128 3.844 3.960 0.021 0.000 0.224 45 G HA3 -0.128 3.844 3.960 0.021 0.000 0.224 45 G C -0.325 174.560 174.900 -0.025 0.000 1.079 45 G CA -0.200 44.876 45.100 -0.041 0.000 0.807 45 G HN 0.527 nan 8.290 nan 0.000 0.492 46 K N -0.267 120.122 120.400 -0.019 0.000 2.477 46 K HA 0.773 5.106 4.320 0.021 0.000 0.255 46 K C -0.132 176.485 176.600 0.029 0.000 0.952 46 K CA -0.503 55.788 56.287 0.006 0.000 0.826 46 K CB 1.471 33.986 32.500 0.024 0.000 1.331 46 K HN 0.016 nan 8.250 nan 0.000 0.437 47 T N 4.498 119.074 114.554 0.035 0.000 3.254 47 T HA 0.314 4.676 4.350 0.021 0.000 0.385 47 T C -2.190 172.579 174.700 0.116 0.000 1.528 47 T CA -1.175 60.977 62.100 0.085 0.000 1.212 47 T CB 0.256 69.104 68.868 -0.033 0.000 1.145 47 T HN 0.455 nan 8.240 nan 0.000 0.631 48 P HA 0.307 nan 4.420 nan 0.000 0.274 48 P C -0.278 177.108 177.300 0.145 0.000 1.260 48 P CA -0.495 62.677 63.100 0.120 0.000 0.793 48 P CB 0.813 32.579 31.700 0.109 0.000 1.048 49 V N 0.695 120.679 119.914 0.116 0.000 2.398 49 V HA 0.292 4.425 4.120 0.021 0.000 0.286 49 V C 0.037 176.189 176.094 0.097 0.000 1.026 49 V CA -1.006 61.367 62.300 0.121 0.000 0.868 49 V CB 0.341 32.229 31.823 0.108 0.000 0.982 49 V HN 0.337 nan 8.190 nan 0.000 0.443 50 L N 5.592 126.874 121.223 0.098 0.000 2.559 50 L HA 0.042 4.395 4.340 0.021 0.000 0.282 50 L C 1.966 178.875 176.870 0.065 0.000 1.232 50 L CA 0.419 55.304 54.840 0.074 0.000 0.885 50 L CB 0.437 42.548 42.059 0.087 0.000 1.131 50 L HN 0.879 nan 8.230 nan 0.000 0.498 51 T N 0.515 115.097 114.554 0.046 0.000 2.699 51 T HA -0.193 4.169 4.350 0.021 0.000 0.268 51 T C 1.918 176.644 174.700 0.044 0.000 1.036 51 T CA 1.882 64.005 62.100 0.038 0.000 1.147 51 T CB -0.093 68.788 68.868 0.021 0.000 0.862 51 T HN 0.885 nan 8.240 nan 0.000 0.446 52 S N 1.843 117.574 115.700 0.053 0.000 2.399 52 S HA -0.125 4.358 4.470 0.021 0.000 0.231 52 S C 2.341 176.977 174.600 0.059 0.000 1.022 52 S CA 1.283 59.519 58.200 0.060 0.000 0.983 52 S CB -1.030 62.230 63.200 0.100 0.000 0.803 52 S HN 0.555 nan 8.310 nan 0.000 0.480 53 V N -0.609 119.348 119.914 0.071 0.000 2.488 53 V HA 0.077 4.210 4.120 0.021 0.000 0.246 53 V C 2.322 178.450 176.094 0.057 0.000 1.046 53 V CA 1.206 63.543 62.300 0.062 0.000 1.053 53 V CB -0.695 31.177 31.823 0.081 0.000 0.679 53 V HN 0.151 nan 8.190 nan 0.000 0.458 54 K N 1.167 121.605 120.400 0.063 0.000 2.026 54 K HA -0.095 4.238 4.320 0.021 0.000 0.208 54 K C 2.219 178.855 176.600 0.060 0.000 1.048 54 K CA 1.939 58.264 56.287 0.062 0.000 0.929 54 K CB -0.417 32.115 32.500 0.054 0.000 0.713 54 K HN 0.566 nan 8.250 nan 0.000 0.439 55 K N 0.239 120.670 120.400 0.052 0.000 2.097 55 K HA -0.055 4.278 4.320 0.021 0.000 0.205 55 K C 2.171 178.818 176.600 0.078 0.000 1.050 55 K CA 1.126 57.444 56.287 0.052 0.000 0.938 55 K CB -0.110 32.407 32.500 0.028 0.000 0.718 55 K HN 0.083 nan 8.250 nan 0.000 0.442 56 A N 1.856 124.716 122.820 0.066 0.000 1.933 56 A HA -0.195 4.138 4.320 0.021 0.000 0.218 56 A C 1.898 179.537 177.584 0.092 0.000 1.175 56 A CA 1.428 53.513 52.037 0.081 0.000 0.628 56 A CB -0.309 18.705 19.000 0.024 0.000 0.814 56 A HN 0.303 nan 8.150 nan 0.000 0.444 57 E N -1.000 119.241 120.200 0.067 0.000 2.107 57 E HA -0.223 4.140 4.350 0.021 0.000 0.191 57 E C 2.209 178.864 176.600 0.091 0.000 0.982 57 E CA 1.269 57.721 56.400 0.087 0.000 0.809 57 E CB -0.132 29.648 29.700 0.133 0.000 0.756 57 E HN 0.701 nan 8.360 nan 0.000 0.459 58 Q N 0.369 120.224 119.800 0.092 0.000 2.119 58 Q HA -0.216 4.136 4.340 0.021 0.000 0.201 58 Q C 1.856 177.917 176.000 0.102 0.000 0.972 58 Q CA 1.297 57.148 55.803 0.080 0.000 0.847 58 Q CB -0.401 28.382 28.738 0.076 0.000 0.903 58 Q HN 0.351 nan 8.270 nan 0.000 0.433 59 Y N 0.399 120.701 120.300 0.004 0.000 2.097 59 Y HA -0.204 4.355 4.550 0.014 0.000 0.282 59 Y C 1.650 177.548 175.900 -0.003 0.000 1.152 59 Y CA 1.917 60.015 58.100 -0.004 0.000 1.136 59 Y CB -0.512 37.940 38.460 -0.013 0.000 0.975 59 Y HN 0.182 nan 8.280 nan 0.000 0.498 60 L N -0.650 120.460 121.223 -0.189 0.000 2.046 60 L HA -0.224 4.129 4.340 0.021 0.000 0.208 60 L C 2.494 179.264 176.870 -0.167 0.000 1.077 60 L CA 1.318 56.007 54.840 -0.252 0.000 0.747 60 L CB -0.937 41.068 42.059 -0.091 0.000 0.896 60 L HN 0.328 nan 8.230 nan 0.000 0.432 61 L N -0.028 121.156 121.223 -0.064 0.000 2.081 61 L HA -0.233 4.120 4.340 0.021 0.000 0.212 61 L C 2.325 179.154 176.870 -0.068 0.000 1.080 61 L CA 1.843 56.659 54.840 -0.041 0.000 0.754 61 L CB -0.512 41.545 42.059 -0.003 0.000 0.893 61 L HN 0.261 nan 8.230 nan 0.000 0.433 62 E N -1.037 119.109 120.200 -0.090 0.000 2.170 62 E HA -0.096 4.267 4.350 0.021 0.000 0.191 62 E C 1.516 178.033 176.600 -0.139 0.000 0.981 62 E CA 0.989 57.341 56.400 -0.080 0.000 0.830 62 E CB -0.029 29.658 29.700 -0.022 0.000 0.775 62 E HN 0.549 nan 8.360 nan 0.000 0.470 63 N N 0.406 118.938 118.700 -0.279 0.000 2.388 63 N HA 0.019 4.771 4.740 0.021 0.000 0.176 63 N C 0.304 175.693 175.510 -0.201 0.000 1.062 63 N CA 0.246 53.118 53.050 -0.297 0.000 0.895 63 N CB 0.379 38.520 38.487 -0.577 0.000 1.018 63 N HN 0.114 nan 8.380 nan 0.000 0.456 67 T N 0.346 114.869 114.554 -0.052 0.000 2.830 67 T HA 0.543 4.906 4.350 0.021 0.000 0.322 67 T C -1.623 173.038 174.700 -0.065 0.000 1.501 67 T CA -0.613 61.454 62.100 -0.055 0.000 1.036 67 T CB 2.059 70.899 68.868 -0.046 0.000 1.379 67 T HN 0.097 nan 8.240 nan 0.000 0.493 68 K N 1.961 122.310 120.400 -0.085 0.000 2.618 68 K HA 0.237 4.570 4.320 0.021 0.000 0.207 68 K C 0.623 177.127 176.600 -0.160 0.000 1.058 68 K CA -0.332 55.892 56.287 -0.105 0.000 1.086 68 K CB 0.195 32.630 32.500 -0.107 0.000 0.827 68 K HN 0.530 nan 8.250 nan 0.000 0.481 69 N N 0.699 119.320 118.700 -0.133 0.000 2.374 69 N HA -0.056 4.697 4.740 0.021 0.000 0.241 69 N C -0.486 174.959 175.510 -0.109 0.000 1.262 69 N CA 0.051 53.009 53.050 -0.153 0.000 0.880 69 N CB 0.417 38.875 38.487 -0.048 0.000 1.105 69 N HN -0.075 nan 8.380 nan 0.000 0.438 70 Y N 1.227 121.526 120.300 -0.002 0.000 2.757 70 Y HA -0.043 4.522 4.550 0.025 0.000 0.344 70 Y C 0.839 176.740 175.900 0.002 0.000 1.263 70 Y CA 0.321 58.422 58.100 0.002 0.000 1.493 70 Y CB 0.322 38.787 38.460 0.008 0.000 1.342 70 Y HN 0.279 nan 8.280 nan 0.000 0.627 71 L N 1.444 122.786 121.223 0.198 0.000 2.431 71 L HA 0.531 4.884 4.340 0.021 0.000 0.260 71 L C 1.098 178.028 176.870 0.101 0.000 1.098 71 L CA -0.827 54.076 54.840 0.105 0.000 0.800 71 L CB 0.644 42.740 42.059 0.062 0.000 1.210 71 L HN 0.807 nan 8.230 nan 0.000 0.465 72 G N -0.029 108.816 108.800 0.075 0.000 2.667 72 G HA2 0.167 4.139 3.960 0.021 0.000 0.250 72 G HA3 0.167 4.139 3.960 0.021 0.000 0.250 72 G C 0.980 175.920 174.900 0.066 0.000 1.212 72 G CA -0.577 44.563 45.100 0.066 0.000 0.874 72 G HN 0.484 nan 8.290 nan 0.000 0.561 73 I N 0.817 121.411 120.570 0.041 0.000 2.423 73 I HA -0.118 4.065 4.170 0.021 0.000 0.254 73 I C 1.961 178.122 176.117 0.072 0.000 1.151 73 I CA 1.280 62.593 61.300 0.021 0.000 1.421 73 I CB -0.774 37.193 38.000 -0.055 0.000 1.079 73 I HN 0.594 nan 8.210 nan 0.000 0.431 74 D N 0.155 120.630 120.400 0.125 0.000 2.328 74 D HA 0.215 4.867 4.640 0.021 0.000 0.221 74 D C 1.263 177.661 176.300 0.163 0.000 1.072 74 D CA 0.733 54.863 54.000 0.218 0.000 0.850 74 D CB 0.020 41.067 40.800 0.412 0.000 0.922 74 D HN 0.335 nan 8.370 nan 0.000 0.516 75 G N 1.847 110.707 108.800 0.099 0.000 2.553 75 G HA2 -0.252 3.721 3.960 0.021 0.000 0.242 75 G HA3 -0.252 3.721 3.960 0.021 0.000 0.242 75 G C -0.033 174.891 174.900 0.039 0.000 1.277 75 G CA -0.149 44.969 45.100 0.030 0.000 0.910 75 G HN 0.661 nan 8.290 nan 0.000 0.576 76 I N -0.439 120.130 120.570 -0.002 0.000 2.371 76 I HA 0.515 4.697 4.170 0.021 0.000 0.290 76 I C -1.207 174.975 176.117 0.108 0.000 1.028 76 I CA -1.802 59.519 61.300 0.036 0.000 1.345 76 I CB 1.661 39.658 38.000 -0.005 0.000 1.407 76 I HN 0.270 nan 8.210 nan 0.000 0.501 77 P HA -0.197 nan 4.420 nan 0.000 0.215 77 P C 1.313 178.654 177.300 0.068 0.000 1.163 77 P CA 1.351 64.495 63.100 0.072 0.000 0.894 77 P CB 0.107 31.834 31.700 0.045 0.000 0.791 78 E N -1.669 118.564 120.200 0.055 0.000 2.171 78 E HA -0.205 4.158 4.350 0.021 0.000 0.197 78 E C 1.839 178.457 176.600 0.030 0.000 0.997 78 E CA 1.000 57.417 56.400 0.028 0.000 0.810 78 E CB -0.627 29.084 29.700 0.018 0.000 0.738 78 E HN 0.290 nan 8.360 nan 0.000 0.467 79 F N 0.619 120.517 119.950 -0.087 0.000 2.128 79 F HA -0.028 4.511 4.527 0.020 0.000 0.295 79 F C 2.215 177.973 175.800 -0.069 0.000 1.100 79 F CA 1.754 59.681 58.000 -0.123 0.000 1.260 79 F CB -0.600 38.324 39.000 -0.126 0.000 1.009 79 F HN -0.023 nan 8.300 nan 0.000 0.476 80 G N 1.262 110.161 108.800 0.165 0.000 2.514 80 G HA2 -0.367 3.605 3.960 0.021 0.000 0.217 80 G HA3 -0.367 3.605 3.960 0.021 0.000 0.217 80 G C 1.678 176.540 174.900 -0.064 0.000 1.198 80 G CA 1.264 46.398 45.100 0.058 0.000 0.780 80 G HN 0.530 nan 8.290 nan 0.000 0.565 81 R N -0.435 120.038 120.500 -0.044 0.000 2.127 81 R HA -0.039 4.313 4.340 0.021 0.000 0.238 81 R C 2.426 178.672 176.300 -0.091 0.000 1.134 81 R CA 1.653 57.723 56.100 -0.050 0.000 0.975 81 R CB -1.219 29.063 30.300 -0.029 0.000 0.865 81 R HN 0.343 nan 8.270 nan 0.000 0.447 82 C N 1.224 120.432 119.300 -0.154 0.000 2.462 82 C HA -0.073 4.400 4.460 0.021 0.000 0.278 82 C C 3.207 178.065 174.990 -0.221 0.000 1.253 82 C CA 1.412 60.314 59.018 -0.193 0.000 1.713 82 C CB -0.780 26.800 27.740 -0.267 0.000 2.049 82 C HN 0.779 nan 8.230 nan 0.000 0.477 83 T N -0.593 113.769 114.554 -0.321 0.000 2.720 83 T HA -0.296 4.066 4.350 0.021 0.000 0.268 83 T C 1.709 176.267 174.700 -0.236 0.000 1.037 83 T CA 2.032 63.978 62.100 -0.257 0.000 1.144 83 T CB -0.568 68.113 68.868 -0.312 0.000 0.864 83 T HN 0.653 nan 8.240 nan 0.000 0.444 84 Q N 0.694 120.386 119.800 -0.181 0.000 2.077 84 Q HA -0.156 4.196 4.340 0.021 0.000 0.206 84 Q C 2.512 178.438 176.000 -0.123 0.000 0.989 84 Q CA 2.214 57.941 55.803 -0.127 0.000 0.853 84 Q CB -0.167 28.591 28.738 0.034 0.000 0.907 84 Q HN 0.731 nan 8.270 nan 0.000 0.418 85 E N -0.085 120.069 120.200 -0.076 0.000 2.150 85 E HA -0.139 4.223 4.350 0.021 0.000 0.193 85 E C 1.979 178.535 176.600 -0.072 0.000 0.985 85 E CA 0.494 56.870 56.400 -0.041 0.000 0.814 85 E CB 0.038 29.721 29.700 -0.028 0.000 0.752 85 E HN 0.360 nan 8.360 nan 0.000 0.466 86 L N 0.509 121.663 121.223 -0.115 0.000 2.072 86 L HA -0.165 4.188 4.340 0.021 0.000 0.205 86 L C 2.106 178.884 176.870 -0.155 0.000 1.079 86 L CA 0.472 55.255 54.840 -0.094 0.000 0.752 86 L CB -0.069 41.952 42.059 -0.063 0.000 0.906 86 L HN 0.209 nan 8.230 nan 0.000 0.436 87 L N -0.931 120.101 121.223 -0.319 0.000 1.993 87 L HA -0.145 4.208 4.340 0.021 0.000 0.206 87 L C 2.220 178.846 176.870 -0.406 0.000 1.074 87 L CA 1.980 56.532 54.840 -0.480 0.000 0.746 87 L CB -1.467 39.978 42.059 -1.024 0.000 0.896 87 L HN 0.148 nan 8.230 nan 0.000 0.435 88 F N -0.259 119.681 119.950 -0.018 0.000 2.797 88 F HA 0.456 4.997 4.527 0.022 0.000 0.302 88 F C 1.544 177.331 175.800 -0.021 0.000 1.130 88 F CA 0.087 58.069 58.000 -0.030 0.000 1.387 88 F CB -1.022 37.961 39.000 -0.028 0.000 1.107 88 F HN 0.249 nan 8.300 nan 0.000 0.577 89 G N 0.419 109.267 108.800 0.080 0.000 2.660 89 G HA2 -0.259 3.714 3.960 0.021 0.000 0.247 89 G HA3 -0.259 3.714 3.960 0.021 0.000 0.247 89 G C 0.468 175.403 174.900 0.059 0.000 1.328 89 G CA -0.154 44.979 45.100 0.056 0.000 0.884 89 G HN 0.205 nan 8.290 nan 0.000 0.531 90 K N -0.009 120.414 120.400 0.039 0.000 2.054 90 K HA 0.306 4.639 4.320 0.021 0.000 0.207 90 K C 2.498 179.118 176.600 0.033 0.000 1.031 90 K CA 1.112 57.417 56.287 0.030 0.000 0.952 90 K CB -0.389 32.121 32.500 0.017 0.000 0.775 90 K HN 0.896 nan 8.250 nan 0.000 0.447 91 G N 0.972 109.788 108.800 0.027 0.000 3.295 91 G HA2 -0.062 3.910 3.960 0.021 0.000 0.231 91 G HA3 -0.062 3.910 3.960 0.021 0.000 0.231 91 G C -0.180 174.735 174.900 0.024 0.000 1.277 91 G CA -0.185 44.928 45.100 0.021 0.000 1.013 91 G HN 0.157 nan 8.290 nan 0.000 0.509 92 S N 0.286 116.012 115.700 0.042 0.000 2.481 92 S HA 0.383 4.865 4.470 0.021 0.000 0.282 92 S C 1.871 176.473 174.600 0.004 0.000 1.243 92 S CA 0.122 58.346 58.200 0.040 0.000 1.078 92 S CB 0.662 63.927 63.200 0.108 0.000 0.916 92 S HN 0.502 nan 8.310 nan 0.000 0.495 93 A N 6.894 129.704 122.820 -0.017 0.000 1.948 93 A HA -0.100 4.233 4.320 0.021 0.000 0.220 93 A C 2.163 179.714 177.584 -0.055 0.000 1.177 93 A CA 1.244 53.263 52.037 -0.029 0.000 0.636 93 A CB -0.629 18.352 19.000 -0.031 0.000 0.815 93 A HN 0.815 nan 8.150 nan 0.000 0.449 94 L N -0.628 120.531 121.223 -0.106 0.000 2.034 94 L HA -0.260 4.093 4.340 0.021 0.000 0.217 94 L C 2.513 179.321 176.870 -0.104 0.000 1.077 94 L CA 2.146 56.872 54.840 -0.191 0.000 0.769 94 L CB -1.230 40.549 42.059 -0.467 0.000 0.890 94 L HN 0.468 nan 8.230 nan 0.000 0.435 95 I N -0.488 120.063 120.570 -0.031 0.000 2.277 95 I HA -0.246 3.936 4.170 0.021 0.000 0.243 95 I C 2.000 178.115 176.117 -0.004 0.000 1.094 95 I CA 1.120 62.428 61.300 0.014 0.000 1.393 95 I CB -0.295 37.742 38.000 0.062 0.000 1.078 95 I HN 0.348 nan 8.210 nan 0.000 0.417 96 N N 0.803 119.500 118.700 -0.005 0.000 2.289 96 N HA -0.172 4.581 4.740 0.021 0.000 0.184 96 N C 0.769 176.271 175.510 -0.012 0.000 1.016 96 N CA 1.059 54.105 53.050 -0.006 0.000 0.872 96 N CB -0.010 38.475 38.487 -0.004 0.000 0.973 96 N HN 0.319 nan 8.380 nan 0.000 0.433 97 D N 0.202 120.589 120.400 -0.021 0.000 2.360 97 D HA 0.040 4.693 4.640 0.021 0.000 0.210 97 D C 0.028 176.314 176.300 -0.023 0.000 1.047 97 D CA 0.313 54.300 54.000 -0.021 0.000 0.854 97 D CB 0.358 41.142 40.800 -0.026 0.000 0.936 97 D HN -0.091 nan 8.370 nan 0.000 0.514 98 K N 0.571 120.955 120.400 -0.028 0.000 3.125 98 K HA -0.205 4.127 4.320 0.021 0.000 0.268 98 K C 0.002 176.578 176.600 -0.040 0.000 1.078 98 K CA 0.296 56.564 56.287 -0.032 0.000 0.775 98 K CB -2.453 30.033 32.500 -0.023 0.000 1.253 98 K HN 0.511 nan 8.250 nan 0.000 0.486 99 R N -0.674 119.794 120.500 -0.052 0.000 3.130 99 R HA 0.629 4.982 4.340 0.021 0.000 0.348 99 R C -0.016 176.239 176.300 -0.074 0.000 1.241 99 R CA -0.071 55.998 56.100 -0.052 0.000 1.141 99 R CB 0.746 31.017 30.300 -0.048 0.000 1.453 99 R HN 0.166 nan 8.270 nan 0.000 0.590 100 A N 1.332 124.110 122.820 -0.071 0.000 2.513 100 A HA 0.655 4.987 4.320 0.021 0.000 0.296 100 A C -1.242 176.277 177.584 -0.109 0.000 1.052 100 A CA -1.002 51.005 52.037 -0.049 0.000 0.714 100 A CB 1.477 20.481 19.000 0.007 0.000 1.279 100 A HN 0.249 nan 8.150 nan 0.000 0.397 101 R N 1.312 121.695 120.500 -0.195 0.000 2.538 101 R HA 0.636 4.989 4.340 0.021 0.000 0.292 101 R C -1.260 174.773 176.300 -0.445 0.000 1.008 101 R CA -0.328 55.453 56.100 -0.531 0.000 0.896 101 R CB 2.053 31.721 30.300 -1.054 0.000 1.187 101 R HN 0.751 nan 8.270 nan 0.000 0.440 102 T N 1.213 115.587 114.554 -0.300 0.000 2.859 102 T HA 0.695 5.058 4.350 0.021 0.000 0.281 102 T C -0.496 174.306 174.700 0.169 0.000 1.005 102 T CA -0.593 61.504 62.100 -0.005 0.000 1.025 102 T CB 1.838 70.728 68.868 0.037 0.000 0.977 102 T HN 0.596 nan 8.240 nan 0.000 0.458 103 A N 2.721 125.747 122.820 0.343 0.000 2.343 103 A HA 0.567 4.899 4.320 0.021 0.000 0.308 103 A C -0.202 177.554 177.584 0.286 0.000 1.092 103 A CA -0.760 51.510 52.037 0.388 0.000 0.751 103 A CB 1.113 20.355 19.000 0.402 0.000 1.203 103 A HN 0.760 nan 8.150 nan 0.000 0.452 104 Q N 1.868 121.801 119.800 0.222 0.000 2.297 104 Q HA 0.377 4.730 4.340 0.021 0.000 0.267 104 Q C -0.098 175.944 176.000 0.069 0.000 1.006 104 Q CA 0.458 56.307 55.803 0.076 0.000 0.896 104 Q CB 0.440 29.044 28.738 -0.223 0.000 1.186 104 Q HN 0.824 nan 8.270 nan 0.000 0.392 105 T N 1.091 115.679 114.554 0.058 0.000 2.930 105 T HA 0.519 4.882 4.350 0.021 0.000 0.290 105 T C -2.611 172.027 174.700 -0.103 0.000 1.052 105 T CA -2.326 59.798 62.100 0.040 0.000 1.017 105 T CB 1.669 70.615 68.868 0.131 0.000 1.137 105 T HN 0.390 nan 8.240 nan 0.000 0.511 106 P HA 0.383 nan 4.420 nan 0.000 0.231 106 P C 0.580 177.823 177.300 -0.095 0.000 1.756 106 P CA 0.905 63.864 63.100 -0.235 0.000 0.990 106 P CB -0.583 30.882 31.700 -0.392 0.000 1.973 107 G N 0.293 109.062 108.800 -0.051 0.000 2.663 107 G HA2 -0.032 3.941 3.960 0.021 0.000 0.686 107 G HA3 -0.032 3.941 3.960 0.021 0.000 0.686 107 G C 0.975 175.874 174.900 -0.002 0.000 1.288 107 G CA -0.597 44.490 45.100 -0.022 0.000 0.836 107 G HN 0.308 nan 8.290 nan 0.000 0.584 108 G N -1.059 107.723 108.800 -0.029 0.000 2.442 108 G HA2 0.018 3.991 3.960 0.021 0.000 0.219 108 G HA3 0.018 3.991 3.960 0.021 0.000 0.219 108 G C 1.878 176.813 174.900 0.057 0.000 1.141 108 G CA 2.546 47.636 45.100 -0.016 0.000 0.763 108 G HN 1.326 nan 8.290 nan 0.000 0.554 109 T N 0.976 115.582 114.554 0.086 0.000 2.708 109 T HA -0.058 4.304 4.350 0.021 0.000 0.266 109 T C 2.506 177.275 174.700 0.115 0.000 1.037 109 T CA 1.480 63.687 62.100 0.178 0.000 1.146 109 T CB -0.613 68.394 68.868 0.231 0.000 0.865 109 T HN 0.357 nan 8.240 nan 0.000 0.435 110 G N 0.891 109.743 108.800 0.086 0.000 2.432 110 G HA2 -0.015 3.958 3.960 0.021 0.000 0.219 110 G HA3 -0.015 3.958 3.960 0.021 0.000 0.219 110 G C 1.773 176.754 174.900 0.134 0.000 1.135 110 G CA 0.884 46.046 45.100 0.102 0.000 0.767 110 G HN 0.586 nan 8.290 nan 0.000 0.550 111 A N 0.503 123.391 122.820 0.114 0.000 1.898 111 A HA 0.166 4.499 4.320 0.021 0.000 0.216 111 A C 2.415 180.083 177.584 0.139 0.000 1.181 111 A CA 1.045 53.160 52.037 0.131 0.000 0.620 111 A CB -0.340 18.728 19.000 0.114 0.000 0.819 111 A HN 0.344 nan 8.150 nan 0.000 0.442 112 L N -1.156 120.139 121.223 0.121 0.000 1.994 112 L HA -0.179 4.173 4.340 0.021 0.000 0.208 112 L C 2.776 179.675 176.870 0.048 0.000 1.071 112 L CA 1.788 56.681 54.840 0.088 0.000 0.745 112 L CB -0.453 41.622 42.059 0.027 0.000 0.892 112 L HN 0.370 nan 8.230 nan 0.000 0.431 113 R N 0.568 121.088 120.500 0.034 0.000 2.105 113 R HA -0.150 4.202 4.340 0.021 0.000 0.239 113 R C 2.043 178.407 176.300 0.106 0.000 1.135 113 R CA 2.031 58.156 56.100 0.042 0.000 0.967 113 R CB -0.818 29.513 30.300 0.051 0.000 0.861 113 R HN 0.423 nan 8.270 nan 0.000 0.442 114 V N -2.147 117.846 119.914 0.133 0.000 2.591 114 V HA 0.160 4.292 4.120 0.021 0.000 0.249 114 V C 2.086 178.292 176.094 0.187 0.000 1.053 114 V CA 1.355 63.736 62.300 0.135 0.000 1.068 114 V CB -0.838 31.054 31.823 0.116 0.000 0.689 114 V HN 0.279 nan 8.190 nan 0.000 0.462 115 A N 0.764 123.710 122.820 0.209 0.000 1.930 115 A HA 0.174 4.507 4.320 0.021 0.000 0.217 115 A C 2.458 180.250 177.584 0.348 0.000 1.175 115 A CA 2.059 54.271 52.037 0.291 0.000 0.627 115 A CB -0.945 18.224 19.000 0.282 0.000 0.815 115 A HN 0.908 nan 8.150 nan 0.000 0.443 116 A N 0.588 123.580 122.820 0.287 0.000 1.828 116 A HA -0.211 4.122 4.320 0.021 0.000 0.215 116 A C 1.752 179.459 177.584 0.205 0.000 1.203 116 A CA 1.710 53.916 52.037 0.282 0.000 0.614 116 A CB -0.891 18.247 19.000 0.229 0.000 0.844 116 A HN 0.470 nan 8.150 nan 0.000 0.445 117 D N -1.155 119.342 120.400 0.162 0.000 2.228 117 D HA -0.171 4.482 4.640 0.021 0.000 0.203 117 D C 1.540 177.928 176.300 0.147 0.000 0.988 117 D CA 1.510 55.581 54.000 0.119 0.000 0.864 117 D CB -0.304 40.548 40.800 0.087 0.000 0.928 117 D HN 0.479 nan 8.370 nan 0.000 0.469 118 F N 1.503 121.484 119.950 0.052 0.000 2.022 118 F HA -0.161 4.379 4.527 0.022 0.000 0.293 118 F C 2.097 177.931 175.800 0.058 0.000 1.142 118 F CA 0.776 58.802 58.000 0.044 0.000 1.177 118 F CB -0.685 38.351 39.000 0.061 0.000 0.982 118 F HN -0.207 nan 8.300 nan 0.000 0.473 119 L N 1.354 122.531 121.223 -0.077 0.000 1.978 119 L HA -0.219 4.134 4.340 0.021 0.000 0.218 119 L C 2.722 179.513 176.870 -0.132 0.000 1.075 119 L CA 2.339 57.072 54.840 -0.178 0.000 0.767 119 L CB -1.922 40.184 42.059 0.077 0.000 0.890 119 L HN 0.359 nan 8.230 nan 0.000 0.434 120 A N -1.678 121.129 122.820 -0.021 0.000 2.186 120 A HA -0.160 4.172 4.320 0.021 0.000 0.219 120 A C 1.685 179.244 177.584 -0.041 0.000 1.159 120 A CA 1.456 53.486 52.037 -0.012 0.000 0.680 120 A CB -0.325 18.696 19.000 0.036 0.000 0.787 120 A HN 0.406 nan 8.150 nan 0.000 0.467 121 K N -1.196 119.156 120.400 -0.080 0.000 2.501 121 K HA 0.227 4.560 4.320 0.021 0.000 0.204 121 K C -0.267 176.259 176.600 -0.124 0.000 1.067 121 K CA -0.069 56.174 56.287 -0.073 0.000 1.060 121 K CB 0.410 32.890 32.500 -0.032 0.000 0.873 121 K HN 0.405 nan 8.250 nan 0.000 0.540 122 N N 0.628 119.196 118.700 -0.220 0.000 1.986 122 N HA -0.002 4.751 4.740 0.021 0.000 0.227 122 N C -0.247 175.126 175.510 -0.230 0.000 1.387 122 N CA 0.304 53.201 53.050 -0.256 0.000 0.810 122 N CB 1.785 40.003 38.487 -0.449 0.000 1.140 122 N HN 0.242 nan 8.380 nan 0.000 0.504 123 T N -2.236 112.202 114.554 -0.193 0.000 2.864 123 T HA 0.288 4.650 4.350 0.021 0.000 0.299 123 T C 0.689 175.352 174.700 -0.061 0.000 1.166 123 T CA -0.493 61.539 62.100 -0.114 0.000 1.007 123 T CB 1.548 70.348 68.868 -0.113 0.000 1.219 123 T HN -0.073 nan 8.240 nan 0.000 0.506 124 S N 0.087 115.772 115.700 -0.025 0.000 2.720 124 S HA 0.158 4.641 4.470 0.021 0.000 0.222 124 S C 1.003 175.606 174.600 0.006 0.000 0.958 124 S CA -0.047 58.149 58.200 -0.006 0.000 0.943 124 S CB -1.406 61.799 63.200 0.009 0.000 0.779 124 S HN 1.315 nan 8.310 nan 0.000 0.526 125 V N -0.217 119.698 119.914 0.002 0.000 2.450 125 V HA 0.443 4.575 4.120 0.021 0.000 0.281 125 V C 0.258 176.349 176.094 -0.005 0.000 1.019 125 V CA -0.444 61.865 62.300 0.014 0.000 1.062 125 V CB 0.171 32.006 31.823 0.021 0.000 0.979 125 V HN 0.108 nan 8.190 nan 0.000 0.477 134 W N 3.759 124.880 121.300 -0.298 0.000 2.507 134 W HA 0.592 5.265 4.660 0.021 0.000 0.334 134 W C 0.194 176.691 176.519 -0.037 0.000 1.165 134 W CA -0.083 57.155 57.345 -0.178 0.000 1.460 134 W CB 1.140 30.407 29.460 -0.321 0.000 1.404 134 W HN 0.434 nan 8.180 nan 0.000 0.435 135 V N 3.926 123.897 119.914 0.096 0.000 2.743 135 V HA 0.330 4.463 4.120 0.021 0.000 0.301 135 V C 0.618 176.681 176.094 -0.051 0.000 1.057 135 V CA -0.634 61.716 62.300 0.083 0.000 1.006 135 V CB 1.583 33.439 31.823 0.054 0.000 1.024 135 V HN 0.528 nan 8.190 nan 0.000 0.473 136 S N 3.082 118.569 115.700 -0.354 0.000 2.669 136 S HA 0.356 4.839 4.470 0.021 0.000 0.270 136 S C -0.293 174.093 174.600 -0.356 0.000 1.225 136 S CA -0.634 56.992 58.200 -0.956 0.000 0.991 136 S CB 0.788 63.273 63.200 -1.192 0.000 0.987 136 S HN 0.732 nan 8.310 nan 0.000 0.552 137 N N 2.017 120.552 118.700 -0.275 0.000 2.518 137 N HA 0.528 5.281 4.740 0.021 0.000 0.254 137 N C -2.572 172.999 175.510 0.102 0.000 0.979 137 N CA -1.785 51.243 53.050 -0.036 0.000 0.930 137 N CB 1.530 40.015 38.487 -0.003 0.000 1.152 137 N HN 0.449 nan 8.380 nan 0.000 0.505 138 P HA 0.522 nan 4.420 nan 0.000 0.314 138 P C -0.926 176.440 177.300 0.109 0.000 1.306 138 P CA -0.512 62.672 63.100 0.140 0.000 0.782 138 P CB 1.669 33.514 31.700 0.241 0.000 1.337 139 S N -2.820 112.927 115.700 0.078 0.000 2.643 139 S HA 0.250 4.732 4.470 0.021 0.000 0.270 139 S C -1.804 172.844 174.600 0.079 0.000 1.166 139 S CA -0.387 57.853 58.200 0.066 0.000 0.815 139 S CB 0.189 63.541 63.200 0.252 0.000 1.139 139 S HN 0.511 nan 8.310 nan 0.000 0.472 140 W N 5.699 126.905 121.300 -0.158 0.000 2.505 140 W HA 0.201 4.874 4.660 0.022 0.000 0.332 140 W C -1.734 174.665 176.519 -0.200 0.000 1.434 140 W CA -1.460 55.713 57.345 -0.286 0.000 1.320 140 W CB 0.095 29.250 29.460 -0.510 0.000 1.363 140 W HN 0.453 nan 8.180 nan 0.000 0.565 141 P HA -0.333 nan 4.420 nan 0.000 0.217 141 P C 1.207 178.167 177.300 -0.567 0.000 1.151 141 P CA 2.208 65.072 63.100 -0.393 0.000 0.849 141 P CB 0.207 31.731 31.700 -0.293 0.000 0.787 142 N N -1.076 116.929 118.700 -1.158 0.000 2.453 142 N HA -0.142 4.610 4.740 0.021 0.000 0.183 142 N C 1.738 176.844 175.510 -0.672 0.000 1.041 142 N CA 0.660 53.083 53.050 -1.046 0.000 0.900 142 N CB -0.783 36.763 38.487 -1.568 0.000 0.961 142 N HN 0.332 nan 8.380 nan 0.000 0.443 143 H N -0.089 118.645 119.070 -0.559 0.000 2.251 143 H HA -0.199 4.370 4.556 0.021 0.000 0.294 143 H C 2.028 177.294 175.328 -0.103 0.000 1.078 143 H CA 1.732 57.664 56.048 -0.194 0.000 1.246 143 H CB 0.050 29.887 29.762 0.124 0.000 1.358 143 H HN 0.194 nan 8.280 nan 0.000 0.488 144 K N 0.595 121.081 120.400 0.143 0.000 2.001 144 K HA -0.189 4.144 4.320 0.021 0.000 0.214 144 K C 2.367 178.983 176.600 0.026 0.000 1.050 144 K CA 2.153 58.511 56.287 0.117 0.000 0.934 144 K CB -0.098 32.420 32.500 0.031 0.000 0.718 144 K HN 0.134 nan 8.250 nan 0.000 0.443 145 S N 0.434 116.087 115.700 -0.078 0.000 2.387 145 S HA -0.150 4.333 4.470 0.021 0.000 0.230 145 S C 2.010 176.553 174.600 -0.094 0.000 1.035 145 S CA 1.488 59.633 58.200 -0.092 0.000 1.014 145 S CB -0.380 62.734 63.200 -0.143 0.000 0.836 145 S HN 0.184 nan 8.310 nan 0.000 0.466 146 V N 1.339 121.148 119.914 -0.175 0.000 2.223 146 V HA -0.151 3.981 4.120 0.021 0.000 0.244 146 V C 2.038 178.037 176.094 -0.158 0.000 1.045 146 V CA 1.798 63.960 62.300 -0.230 0.000 1.000 146 V CB -0.964 30.604 31.823 -0.426 0.000 0.635 146 V HN 0.353 nan 8.190 nan 0.000 0.445 147 F N 1.113 121.069 119.950 0.011 0.000 2.065 147 F HA -0.202 4.338 4.527 0.022 0.000 0.298 147 F C 2.302 178.092 175.800 -0.017 0.000 1.112 147 F CA 1.965 59.963 58.000 -0.003 0.000 1.212 147 F CB -1.415 37.569 39.000 -0.028 0.000 0.975 147 F HN 0.209 nan 8.300 nan 0.000 0.476 148 N N -0.588 118.203 118.700 0.151 0.000 2.205 148 N HA -0.176 4.577 4.740 0.021 0.000 0.186 148 N C 1.791 177.325 175.510 0.042 0.000 1.015 148 N CA 1.225 54.314 53.050 0.066 0.000 0.862 148 N CB -0.250 38.252 38.487 0.027 0.000 0.986 148 N HN 0.125 nan 8.380 nan 0.000 0.429 149 S N 0.090 115.807 115.700 0.028 0.000 2.447 149 S HA 0.006 4.489 4.470 0.021 0.000 0.233 149 S C 1.877 176.497 174.600 0.033 0.000 1.006 149 S CA 0.634 58.844 58.200 0.017 0.000 0.957 149 S CB 0.016 63.215 63.200 -0.002 0.000 0.773 149 S HN 0.439 nan 8.310 nan 0.000 0.507 150 A N 0.300 123.156 122.820 0.060 0.000 2.123 150 A HA 0.467 4.799 4.320 0.021 0.000 0.214 150 A C 1.774 179.391 177.584 0.055 0.000 1.152 150 A CA 1.069 53.149 52.037 0.072 0.000 0.728 150 A CB -0.522 18.553 19.000 0.126 0.000 0.814 150 A HN 0.799 nan 8.150 nan 0.000 0.464 151 G N -1.814 107.015 108.800 0.049 0.000 2.195 151 G HA2 -0.170 3.802 3.960 0.021 0.000 0.224 151 G HA3 -0.170 3.802 3.960 0.021 0.000 0.224 151 G C 0.249 175.162 174.900 0.022 0.000 0.990 151 G CA 0.161 45.277 45.100 0.027 0.000 0.639 151 G HN 0.360 nan 8.290 nan 0.000 0.514 155 V N 4.242 124.045 119.914 -0.184 0.000 2.328 155 V HA 0.513 4.645 4.120 0.021 0.000 0.278 155 V C 0.039 175.925 176.094 -0.347 0.000 1.021 155 V CA -0.724 61.433 62.300 -0.237 0.000 0.838 155 V CB 0.881 32.654 31.823 -0.085 0.000 0.999 155 V HN 0.472 nan 8.190 nan 0.000 0.447 156 R N 3.096 123.225 120.500 -0.618 0.000 2.553 156 R HA 0.649 5.001 4.340 0.021 0.000 0.263 156 R C -0.303 175.705 176.300 -0.486 0.000 1.066 156 R CA -0.605 54.965 56.100 -0.884 0.000 1.135 156 R CB 1.241 30.176 30.300 -2.275 0.000 1.148 156 R HN 0.668 nan 8.270 nan 0.000 0.558 157 E N 1.242 121.309 120.200 -0.222 0.000 2.241 157 E HA 0.202 4.565 4.350 0.021 0.000 0.263 157 E C -1.209 175.629 176.600 0.396 0.000 0.882 157 E CA -0.608 55.845 56.400 0.089 0.000 0.769 157 E CB 1.676 31.377 29.700 0.002 0.000 1.185 157 E HN 0.411 nan 8.360 nan 0.000 0.415 158 Y N 0.864 121.355 120.300 0.318 0.000 2.361 158 Y HA 0.718 5.281 4.550 0.021 0.000 0.332 158 Y C 0.134 176.118 175.900 0.140 0.000 1.101 158 Y CA -1.365 56.858 58.100 0.206 0.000 1.137 158 Y CB 0.635 39.117 38.460 0.035 0.000 1.207 158 Y HN 0.453 nan 8.280 nan 0.000 0.463 159 A N 2.825 125.744 122.820 0.166 0.000 2.492 159 A HA 0.275 4.608 4.320 0.021 0.000 0.236 159 A C -0.486 177.195 177.584 0.162 0.000 1.078 159 A CA 0.606 52.704 52.037 0.101 0.000 0.773 159 A CB -0.146 18.903 19.000 0.082 0.000 1.023 159 A HN 1.073 nan 8.150 nan 0.000 0.504 160 Y N -0.539 119.738 120.300 -0.038 0.000 3.315 160 Y HA 0.174 4.737 4.550 0.021 0.000 0.189 160 Y C 0.054 175.974 175.900 0.034 0.000 0.984 160 Y CA 0.160 58.239 58.100 -0.036 0.000 1.679 160 Y CB -0.115 38.233 38.460 -0.187 0.000 1.450 160 Y HN 0.698 nan 8.280 nan 0.000 0.351 161 Y N 3.086 123.432 120.300 0.077 0.000 2.379 161 Y HA 0.332 4.895 4.550 0.022 0.000 0.337 161 Y C -0.329 175.539 175.900 -0.053 0.000 1.238 161 Y CA -0.440 57.666 58.100 0.009 0.000 1.405 161 Y CB 0.577 39.117 38.460 0.133 0.000 1.310 161 Y HN 0.240 nan 8.280 nan 0.000 0.569 162 D N 4.278 124.385 120.400 -0.489 0.000 2.456 162 D HA 0.321 4.974 4.640 0.021 0.000 0.287 162 D C 0.804 176.461 176.300 -1.072 0.000 1.186 162 D CA 0.304 53.956 54.000 -0.579 0.000 0.916 162 D CB 0.464 41.079 40.800 -0.309 0.000 1.029 162 D HN 0.789 nan 8.370 nan 0.000 0.498 163 A N 3.099 125.132 122.820 -1.312 0.000 2.001 163 A HA -0.301 4.032 4.320 0.021 0.000 0.224 163 A C 1.871 178.950 177.584 -0.841 0.000 1.203 163 A CA 1.855 53.219 52.037 -1.121 0.000 0.667 163 A CB -0.253 18.420 19.000 -0.546 0.000 0.823 163 A HN 0.623 nan 8.150 nan 0.000 0.473 164 E N -0.953 118.858 120.200 -0.647 0.000 2.008 164 E HA -0.131 4.232 4.350 0.021 0.000 0.191 164 E C 1.519 177.711 176.600 -0.680 0.000 0.986 164 E CA 1.266 57.343 56.400 -0.539 0.000 0.807 164 E CB -0.218 29.289 29.700 -0.321 0.000 0.766 164 E HN 0.654 nan 8.360 nan 0.000 0.450 165 N N -0.126 118.273 118.700 -0.501 0.000 2.461 165 N HA 0.001 4.753 4.740 0.021 0.000 0.188 165 N C -0.918 174.431 175.510 -0.268 0.000 1.134 165 N CA 0.302 53.160 53.050 -0.321 0.000 0.878 165 N CB 0.008 38.395 38.487 -0.165 0.000 0.972 165 N HN 0.208 nan 8.380 nan 0.000 0.456 166 H N -1.260 117.655 119.070 -0.258 0.000 2.702 166 H HA -0.157 4.412 4.556 0.021 0.000 0.328 166 H C -0.038 175.325 175.328 0.057 0.000 1.111 166 H CA 1.079 57.076 56.048 -0.086 0.000 1.109 166 H CB -1.614 27.805 29.762 -0.571 0.000 1.606 166 H HN 0.133 nan 8.280 nan 0.000 0.399 167 T N -0.329 114.297 114.554 0.119 0.000 2.661 167 T HA 0.326 4.689 4.350 0.021 0.000 0.305 167 T C -1.300 173.384 174.700 -0.027 0.000 1.441 167 T CA -0.972 61.167 62.100 0.065 0.000 0.999 167 T CB 1.280 70.152 68.868 0.008 0.000 1.650 167 T HN 0.273 nan 8.240 nan 0.000 0.489 168 L N 3.404 124.545 121.223 -0.136 0.000 2.385 168 L HA 0.364 4.717 4.340 0.021 0.000 0.285 168 L C -0.394 176.371 176.870 -0.174 0.000 1.125 168 L CA 0.139 54.786 54.840 -0.322 0.000 0.890 168 L CB 0.085 41.910 42.059 -0.390 0.000 1.251 168 L HN 0.717 nan 8.230 nan 0.000 0.445 169 D N 4.118 124.430 120.400 -0.147 0.000 2.489 169 D HA -0.085 4.568 4.640 0.021 0.000 0.237 169 D C 1.049 177.377 176.300 0.047 0.000 1.212 169 D CA -0.011 53.959 54.000 -0.050 0.000 1.058 169 D CB 0.101 40.861 40.800 -0.068 0.000 1.098 169 D HN 0.460 nan 8.370 nan 0.000 0.509 170 F N 2.070 121.952 119.950 -0.113 0.000 2.126 170 F HA -0.208 4.331 4.527 0.021 0.000 0.299 170 F C 1.728 177.512 175.800 -0.027 0.000 1.096 170 F CA 1.209 59.167 58.000 -0.070 0.000 1.255 170 F CB 0.016 38.982 39.000 -0.058 0.000 0.997 170 F HN 0.284 nan 8.300 nan 0.000 0.479 171 D N 0.168 120.575 120.400 0.011 0.000 2.120 171 D HA -0.217 4.436 4.640 0.021 0.000 0.191 171 D C 2.383 178.634 176.300 -0.082 0.000 0.994 171 D CA 1.922 55.877 54.000 -0.076 0.000 0.838 171 D CB -0.903 39.880 40.800 -0.029 0.000 0.976 171 D HN 0.280 nan 8.370 nan 0.000 0.447 172 A N 0.876 123.675 122.820 -0.035 0.000 1.986 172 A HA -0.185 4.148 4.320 0.021 0.000 0.220 172 A C 2.329 179.916 177.584 0.006 0.000 1.171 172 A CA 1.149 53.177 52.037 -0.015 0.000 0.640 172 A CB -0.824 18.173 19.000 -0.005 0.000 0.811 172 A HN 0.301 nan 8.150 nan 0.000 0.451 173 L N 0.132 121.365 121.223 0.018 0.000 1.948 173 L HA -0.176 4.176 4.340 0.021 0.000 0.212 173 L C 2.648 179.486 176.870 -0.052 0.000 1.074 173 L CA 2.185 57.080 54.840 0.091 0.000 0.753 173 L CB -0.422 41.744 42.059 0.178 0.000 0.888 173 L HN 0.644 nan 8.230 nan 0.000 0.432 174 I N -2.290 118.142 120.570 -0.230 0.000 2.264 174 I HA -0.308 3.875 4.170 0.021 0.000 0.248 174 I C 2.083 178.115 176.117 -0.141 0.000 1.111 174 I CA 1.910 63.072 61.300 -0.231 0.000 1.382 174 I CB -0.811 36.973 38.000 -0.360 0.000 1.060 174 I HN 0.351 nan 8.210 nan 0.000 0.418 175 N N 1.972 120.600 118.700 -0.119 0.000 2.007 175 N HA -0.205 4.547 4.740 0.021 0.000 0.197 175 N C 2.091 177.556 175.510 -0.076 0.000 1.050 175 N CA 2.752 55.756 53.050 -0.077 0.000 0.856 175 N CB -0.309 38.146 38.487 -0.053 0.000 1.050 175 N HN 0.637 nan 8.380 nan 0.000 0.423 176 S N 0.190 115.854 115.700 -0.060 0.000 2.399 176 S HA -0.076 4.407 4.470 0.021 0.000 0.231 176 S C 2.055 176.463 174.600 -0.321 0.000 1.022 176 S CA 0.712 58.870 58.200 -0.070 0.000 0.983 176 S CB -0.614 62.629 63.200 0.071 0.000 0.803 176 S HN 0.264 nan 8.310 nan 0.000 0.480 177 L N 1.862 122.851 121.223 -0.389 0.000 2.191 177 L HA -0.079 4.274 4.340 0.021 0.000 0.212 177 L C 2.490 179.102 176.870 -0.431 0.000 1.103 177 L CA 1.027 55.446 54.840 -0.703 0.000 0.769 177 L CB -0.764 40.970 42.059 -0.542 0.000 0.908 177 L HN 0.465 nan 8.230 nan 0.000 0.438 178 N N 0.020 118.641 118.700 -0.132 0.000 2.289 178 N HA -0.229 4.523 4.740 0.021 0.000 0.184 178 N C 1.548 177.062 175.510 0.006 0.000 1.016 178 N CA 0.838 53.906 53.050 0.029 0.000 0.872 178 N CB 0.026 38.515 38.487 0.003 0.000 0.973 178 N HN 0.420 nan 8.380 nan 0.000 0.433 179 E N 0.910 121.046 120.200 -0.106 0.000 2.516 179 E HA 0.009 4.372 4.350 0.021 0.000 0.199 179 E C -0.268 176.361 176.600 0.048 0.000 1.069 179 E CA -0.154 56.246 56.400 -0.001 0.000 0.876 179 E CB 0.169 29.908 29.700 0.065 0.000 0.843 179 E HN 0.189 nan 8.360 nan 0.000 0.530 180 A N 1.220 123.940 122.820 -0.168 0.000 2.290 180 A HA 0.344 4.676 4.320 0.021 0.000 0.310 180 A C -0.527 177.267 177.584 0.349 0.000 1.202 180 A CA -0.627 51.360 52.037 -0.083 0.000 0.837 180 A CB 0.776 19.059 19.000 -1.194 0.000 1.139 180 A HN 0.075 nan 8.150 nan 0.000 0.509 181 Q N 1.090 121.105 119.800 0.359 0.000 2.299 181 Q HA 0.541 4.893 4.340 0.021 0.000 0.246 181 Q C 0.288 176.515 176.000 0.379 0.000 0.935 181 Q CA 0.160 56.145 55.803 0.304 0.000 0.887 181 Q CB 1.100 29.957 28.738 0.199 0.000 1.223 181 Q HN 0.878 nan 8.270 nan 0.000 0.439 182 A N 1.396 124.339 122.820 0.206 0.000 2.526 182 A HA 0.426 4.759 4.320 0.021 0.000 0.267 182 A C 1.083 178.773 177.584 0.176 0.000 1.095 182 A CA 0.886 53.001 52.037 0.131 0.000 0.775 182 A CB -1.036 17.960 19.000 -0.007 0.000 1.036 182 A HN 0.970 nan 8.150 nan 0.000 0.510 183 G N 2.175 111.122 108.800 0.245 0.000 2.485 183 G HA2 -0.107 3.866 3.960 0.021 0.000 0.181 183 G HA3 -0.107 3.866 3.960 0.021 0.000 0.181 183 G C -0.180 174.843 174.900 0.206 0.000 0.999 183 G CA 0.033 45.245 45.100 0.187 0.000 0.721 183 G HN 0.665 nan 8.290 nan 0.000 0.486 184 D N 0.836 121.408 120.400 0.287 0.000 2.283 184 D HA 0.510 5.163 4.640 0.021 0.000 0.248 184 D C 0.700 177.128 176.300 0.214 0.000 1.072 184 D CA 0.021 54.166 54.000 0.240 0.000 0.929 184 D CB 2.027 43.031 40.800 0.339 0.000 1.182 184 D HN 0.249 nan 8.370 nan 0.000 0.433 185 V N 1.116 121.097 119.914 0.110 0.000 2.406 185 V HA 0.269 4.401 4.120 0.021 0.000 0.272 185 V C 0.354 176.443 176.094 -0.007 0.000 1.043 185 V CA -0.852 61.486 62.300 0.063 0.000 0.915 185 V CB 1.387 33.197 31.823 -0.023 0.000 0.988 185 V HN 0.220 nan 8.190 nan 0.000 0.466 186 V N 7.143 127.033 119.914 -0.040 0.000 2.370 186 V HA 0.440 4.572 4.120 0.021 0.000 0.283 186 V C -0.328 175.620 176.094 -0.243 0.000 1.023 186 V CA -0.655 61.498 62.300 -0.246 0.000 0.857 186 V CB 1.361 32.836 31.823 -0.581 0.000 0.985 186 V HN 0.786 nan 8.190 nan 0.000 0.443 187 L N 8.318 129.391 121.223 -0.250 0.000 2.283 187 L HA 0.529 4.882 4.340 0.021 0.000 0.287 187 L C -0.780 175.978 176.870 -0.186 0.000 1.073 187 L CA 0.582 55.330 54.840 -0.154 0.000 0.822 187 L CB 0.356 42.336 42.059 -0.130 0.000 1.186 187 L HN 0.605 nan 8.230 nan 0.000 0.436 188 F N 3.921 123.781 119.950 -0.150 0.000 2.509 188 F HA 0.454 4.994 4.527 0.021 0.000 0.334 188 F C 0.627 176.526 175.800 0.166 0.000 1.060 188 F CA -0.514 57.434 58.000 -0.087 0.000 0.997 188 F CB 1.080 39.664 39.000 -0.695 0.000 1.271 188 F HN 0.386 nan 8.300 nan 0.000 0.488 189 H N 0.435 119.767 119.070 0.437 0.000 2.587 189 H HA 0.187 4.756 4.556 0.022 0.000 0.325 189 H C 0.817 176.491 175.328 0.576 0.000 1.012 189 H CA -0.175 56.126 56.048 0.422 0.000 1.213 189 H CB 1.689 31.633 29.762 0.303 0.000 1.431 189 H HN 0.898 nan 8.280 nan 0.000 0.492 190 G N 2.888 111.969 108.800 0.467 0.000 2.469 190 G HA2 -0.210 3.762 3.960 0.021 0.000 0.219 190 G HA3 -0.210 3.762 3.960 0.021 0.000 0.219 190 G C 0.640 175.698 174.900 0.263 0.000 1.150 190 G CA 1.264 46.310 45.100 -0.091 0.000 0.763 190 G HN 0.741 nan 8.290 nan 0.000 0.561 191 C N -5.271 114.346 119.300 0.528 0.000 3.292 191 C HA 0.510 4.983 4.460 0.021 0.000 0.338 191 C C 0.328 175.569 174.990 0.419 0.000 1.323 191 C CA -0.955 58.367 59.018 0.508 0.000 1.232 191 C CB 0.674 28.709 27.740 0.490 0.000 1.517 191 C HN 0.989 nan 8.230 nan 0.000 0.470 192 C N 1.322 120.812 119.300 0.317 0.000 4.067 192 C HA -0.149 4.323 4.460 0.021 0.000 0.305 192 C C 0.413 175.458 174.990 0.093 0.000 1.305 192 C CA 1.196 60.301 59.018 0.145 0.000 2.111 192 C CB -3.468 24.286 27.740 0.023 0.000 1.339 192 C HN 1.526 nan 8.230 nan 0.000 0.668 193 H N 1.696 120.849 119.070 0.138 0.000 3.257 193 H HA 0.174 4.743 4.556 0.022 0.000 0.256 193 H C 0.648 175.952 175.328 -0.039 0.000 0.885 193 H CA 0.942 57.028 56.048 0.064 0.000 1.406 193 H CB 0.344 30.109 29.762 0.005 0.000 1.506 193 H HN 0.603 nan 8.280 nan 0.000 0.527 194 N N 6.346 124.901 118.700 -0.241 0.000 2.458 194 N HA 0.070 4.823 4.740 0.021 0.000 0.270 194 N C -2.088 173.182 175.510 -0.399 0.000 1.102 194 N CA -2.262 50.651 53.050 -0.228 0.000 0.967 194 N CB 1.277 39.666 38.487 -0.163 0.000 1.078 194 N HN 0.481 nan 8.380 nan 0.000 0.471 195 P HA 0.105 nan 4.420 nan 0.000 0.282 195 P C 0.726 177.676 177.300 -0.584 0.000 1.327 195 P CA 0.236 63.062 63.100 -0.456 0.000 0.949 195 P CB 0.274 31.605 31.700 -0.615 0.000 1.445 196 T N -3.580 110.859 114.554 -0.193 0.000 2.821 196 T HA 0.072 4.435 4.350 0.021 0.000 0.267 196 T C 1.762 176.414 174.700 -0.080 0.000 1.046 196 T CA 1.567 63.510 62.100 -0.262 0.000 1.139 196 T CB -1.433 67.396 68.868 -0.065 0.000 0.871 196 T HN 0.179 nan 8.240 nan 0.000 0.454 197 G N 1.478 110.324 108.800 0.077 0.000 2.148 197 G HA2 -0.206 3.766 3.960 0.021 0.000 0.254 197 G HA3 -0.206 3.766 3.960 0.021 0.000 0.254 197 G C 0.021 175.010 174.900 0.148 0.000 0.981 197 G CA 0.253 45.415 45.100 0.104 0.000 0.670 197 G HN 0.743 nan 8.290 nan 0.000 0.528 198 I N 0.848 121.514 120.570 0.160 0.000 2.359 198 I HA 0.500 4.683 4.170 0.021 0.000 0.294 198 I C -0.505 175.721 176.117 0.182 0.000 0.987 198 I CA -0.720 60.658 61.300 0.129 0.000 1.225 198 I CB 1.418 39.450 38.000 0.055 0.000 1.366 198 I HN -0.091 nan 8.210 nan 0.000 0.466 199 D N 6.363 126.856 120.400 0.155 0.000 2.671 199 D HA 0.383 5.036 4.640 0.021 0.000 0.232 199 D C -2.565 173.759 176.300 0.040 0.000 1.114 199 D CA -1.223 52.904 54.000 0.212 0.000 0.858 199 D CB 2.598 43.606 40.800 0.348 0.000 1.544 199 D HN 0.180 nan 8.370 nan 0.000 0.471 200 P HA 0.056 nan 4.420 nan 0.000 0.268 200 P C -0.033 177.140 177.300 -0.212 0.000 1.204 200 P CA 0.011 62.797 63.100 -0.524 0.000 0.768 200 P CB 0.540 31.396 31.700 -1.406 0.000 0.842 201 T N 2.233 116.698 114.554 -0.149 0.000 2.860 201 T HA 0.033 4.396 4.350 0.021 0.000 0.299 201 T C 1.332 176.177 174.700 0.241 0.000 1.045 201 T CA -0.465 61.676 62.100 0.067 0.000 1.071 201 T CB 0.066 68.928 68.868 -0.010 0.000 0.985 201 T HN 0.277 nan 8.240 nan 0.000 0.537 202 L N 3.184 124.591 121.223 0.306 0.000 2.137 202 L HA -0.116 4.236 4.340 0.021 0.000 0.213 202 L C 2.217 179.236 176.870 0.249 0.000 1.085 202 L CA 2.051 57.083 54.840 0.320 0.000 0.760 202 L CB -0.596 41.567 42.059 0.174 0.000 0.893 202 L HN 0.816 nan 8.230 nan 0.000 0.434 203 E N -1.369 118.911 120.200 0.134 0.000 2.112 203 E HA -0.185 4.178 4.350 0.021 0.000 0.190 203 E C 2.133 178.763 176.600 0.049 0.000 0.979 203 E CA 1.008 57.458 56.400 0.083 0.000 0.814 203 E CB -0.142 29.581 29.700 0.039 0.000 0.762 203 E HN 0.662 nan 8.360 nan 0.000 0.460 204 Q N -0.213 119.518 119.800 -0.115 0.000 2.119 204 Q HA -0.142 4.210 4.340 0.021 0.000 0.201 204 Q C 1.728 177.732 176.000 0.007 0.000 0.972 204 Q CA 1.135 56.699 55.803 -0.398 0.000 0.847 204 Q CB -0.082 28.009 28.738 -1.078 0.000 0.903 204 Q HN 0.372 nan 8.270 nan 0.000 0.433 205 W N 1.310 122.666 121.300 0.092 0.000 2.354 205 W HA -0.197 4.475 4.660 0.021 0.000 0.315 205 W C 2.404 179.025 176.519 0.169 0.000 1.206 205 W CA 0.939 58.427 57.345 0.238 0.000 1.290 205 W CB -0.096 29.502 29.460 0.230 0.000 1.152 205 W HN 0.185 nan 8.180 nan 0.000 0.489 206 Q N -0.517 119.493 119.800 0.350 0.000 2.061 206 Q HA -0.238 4.115 4.340 0.021 0.000 0.204 206 Q C 2.274 178.340 176.000 0.110 0.000 0.984 206 Q CA 2.744 58.648 55.803 0.169 0.000 0.846 206 Q CB -0.817 28.000 28.738 0.131 0.000 0.902 206 Q HN 0.412 nan 8.270 nan 0.000 0.421 207 T N -0.468 114.188 114.554 0.170 0.000 2.737 207 T HA -0.138 4.224 4.350 0.021 0.000 0.265 207 T C 1.768 176.573 174.700 0.175 0.000 1.038 207 T CA 0.889 63.090 62.100 0.168 0.000 1.144 207 T CB -0.386 68.632 68.868 0.251 0.000 0.866 207 T HN 0.126 nan 8.240 nan 0.000 0.434 208 L N 1.301 122.715 121.223 0.318 0.000 2.349 208 L HA 0.263 4.616 4.340 0.021 0.000 0.220 208 L C 2.598 179.515 176.870 0.079 0.000 1.130 208 L CA 1.175 56.230 54.840 0.359 0.000 0.791 208 L CB -0.935 41.476 42.059 0.585 0.000 0.918 208 L HN 0.485 nan 8.230 nan 0.000 0.444 209 A N -1.810 120.837 122.820 -0.288 0.000 1.924 209 A HA -0.080 4.252 4.320 0.021 0.000 0.211 209 A C 2.134 179.554 177.584 -0.274 0.000 1.198 209 A CA 0.728 52.220 52.037 -0.908 0.000 0.657 209 A CB -0.242 18.202 19.000 -0.926 0.000 0.852 209 A HN 0.479 nan 8.150 nan 0.000 0.454 210 Q N -0.538 119.178 119.800 -0.141 0.000 2.119 210 Q HA -0.013 4.340 4.340 0.021 0.000 0.201 210 Q C 1.978 177.914 176.000 -0.108 0.000 0.972 210 Q CA 1.364 57.106 55.803 -0.101 0.000 0.847 210 Q CB -0.232 28.474 28.738 -0.053 0.000 0.903 210 Q HN 0.666 nan 8.270 nan 0.000 0.433 211 L N -0.011 121.178 121.223 -0.058 0.000 2.465 211 L HA -0.068 4.285 4.340 0.021 0.000 0.224 211 L C 2.147 178.931 176.870 -0.143 0.000 1.145 211 L CA 0.676 55.474 54.840 -0.070 0.000 0.834 211 L CB -0.024 42.044 42.059 0.014 0.000 0.944 211 L HN 0.128 nan 8.230 nan 0.000 0.451 212 S N -1.264 114.405 115.700 -0.050 0.000 2.425 212 S HA -0.097 4.385 4.470 0.021 0.000 0.225 212 S C 1.857 176.313 174.600 -0.240 0.000 1.024 212 S CA 1.041 59.249 58.200 0.015 0.000 0.951 212 S CB -0.153 63.362 63.200 0.526 0.000 0.796 212 S HN 0.468 nan 8.310 nan 0.000 0.498 213 V N 0.098 119.825 119.914 -0.312 0.000 2.488 213 V HA 0.064 4.196 4.120 0.021 0.000 0.246 213 V C 2.244 178.138 176.094 -0.334 0.000 1.046 213 V CA 1.926 63.969 62.300 -0.428 0.000 1.053 213 V CB -1.130 30.426 31.823 -0.445 0.000 0.679 213 V HN 0.572 nan 8.190 nan 0.000 0.458 214 E N 0.532 120.547 120.200 -0.308 0.000 2.085 214 E HA -0.247 4.116 4.350 0.021 0.000 0.194 214 E C 2.060 178.443 176.600 -0.361 0.000 0.994 214 E CA 1.523 57.758 56.400 -0.275 0.000 0.801 214 E CB -0.044 29.523 29.700 -0.221 0.000 0.743 214 E HN 0.535 nan 8.360 nan 0.000 0.453 215 K N -0.652 119.389 120.400 -0.598 0.000 2.361 215 K HA 0.043 4.376 4.320 0.021 0.000 0.196 215 K C 0.766 176.907 176.600 -0.765 0.000 1.039 215 K CA 0.782 56.563 56.287 -0.845 0.000 1.001 215 K CB 0.581 32.131 32.500 -1.585 0.000 0.795 215 K HN 0.316 nan 8.250 nan 0.000 0.495 216 G N 2.196 110.653 108.800 -0.571 0.000 2.368 216 G HA2 -0.213 3.760 3.960 0.021 0.000 0.290 216 G HA3 -0.213 3.760 3.960 0.021 0.000 0.290 216 G C -0.512 174.399 174.900 0.019 0.000 1.098 216 G CA -0.098 44.864 45.100 -0.230 0.000 1.073 216 G HN 0.250 nan 8.290 nan 0.000 0.511 217 W N -0.815 120.562 121.300 0.128 0.000 2.253 217 W HA 0.661 5.334 4.660 0.021 0.000 0.348 217 W C 0.803 177.465 176.519 0.237 0.000 1.229 217 W CA -1.315 56.132 57.345 0.171 0.000 1.335 217 W CB 1.121 30.716 29.460 0.226 0.000 1.165 217 W HN 0.222 nan 8.180 nan 0.000 0.631 218 L N 4.085 125.594 121.223 0.477 0.000 2.301 218 L HA 0.392 4.744 4.340 0.021 0.000 0.278 218 L C -2.451 174.615 176.870 0.327 0.000 1.022 218 L CA -1.993 53.062 54.840 0.357 0.000 0.854 218 L CB 1.121 43.333 42.059 0.254 0.000 1.226 218 L HN -0.040 nan 8.230 nan 0.000 0.429 219 P HA 0.194 nan 4.420 nan 0.000 0.276 219 P C -1.013 176.409 177.300 0.204 0.000 1.235 219 P CA -0.051 63.206 63.100 0.262 0.000 0.772 219 P CB 0.908 32.730 31.700 0.204 0.000 0.871 220 L N 4.807 126.109 121.223 0.133 0.000 2.388 220 L HA 0.458 4.811 4.340 0.021 0.000 0.267 220 L C -1.113 175.831 176.870 0.122 0.000 0.995 220 L CA -0.825 54.117 54.840 0.171 0.000 0.864 220 L CB 0.261 42.416 42.059 0.160 0.000 1.216 220 L HN 0.222 nan 8.230 nan 0.000 0.430 221 F N 2.694 122.715 119.950 0.118 0.000 2.424 221 F HA 0.182 4.722 4.527 0.021 0.000 0.356 221 F C 0.674 176.534 175.800 0.100 0.000 1.110 221 F CA -0.026 58.014 58.000 0.065 0.000 1.161 221 F CB 0.815 39.749 39.000 -0.110 0.000 1.115 221 F HN 0.388 nan 8.300 nan 0.000 0.507 222 D N 4.729 125.297 120.400 0.280 0.000 2.396 222 D HA 0.114 4.767 4.640 0.021 0.000 0.225 222 D C -1.299 175.184 176.300 0.305 0.000 1.121 222 D CA -0.126 54.009 54.000 0.226 0.000 0.853 222 D CB 0.101 40.973 40.800 0.121 0.000 1.043 222 D HN 0.101 nan 8.370 nan 0.000 0.500 223 F N 3.181 123.196 119.950 0.110 0.000 2.325 223 F HA 0.518 5.059 4.527 0.023 0.000 0.369 223 F C 0.396 176.199 175.800 0.005 0.000 1.095 223 F CA -1.356 56.686 58.000 0.071 0.000 1.082 223 F CB 1.079 40.070 39.000 -0.015 0.000 1.289 223 F HN 0.465 nan 8.300 nan 0.000 0.462 224 A N 4.227 127.210 122.820 0.271 0.000 2.498 224 A HA 0.206 4.538 4.320 0.021 0.000 0.238 224 A C -0.499 177.053 177.584 -0.053 0.000 1.225 224 A CA 0.153 52.209 52.037 0.032 0.000 0.978 224 A CB 0.014 19.004 19.000 -0.016 0.000 1.142 224 A HN 0.476 nan 8.150 nan 0.000 0.552 225 Y N 0.693 121.004 120.300 0.019 0.000 2.699 225 Y HA 0.341 4.905 4.550 0.024 0.000 0.282 225 Y C 0.576 176.584 175.900 0.180 0.000 1.058 225 Y CA -0.964 57.189 58.100 0.087 0.000 1.194 225 Y CB -0.057 38.420 38.460 0.028 0.000 1.193 225 Y HN 0.402 nan 8.280 nan 0.000 0.562 226 Q N 0.720 120.522 119.800 0.004 0.000 2.255 226 Q HA 0.355 4.707 4.340 0.021 0.000 0.280 226 Q C 1.110 177.104 176.000 -0.010 0.000 1.068 226 Q CA 1.430 57.120 55.803 -0.188 0.000 0.911 226 Q CB 0.240 28.545 28.738 -0.722 0.000 1.157 226 Q HN 0.820 nan 8.270 nan 0.000 0.380 227 G N 3.342 112.136 108.800 -0.011 0.000 2.218 227 G HA2 -0.257 3.716 3.960 0.021 0.000 0.216 227 G HA3 -0.257 3.716 3.960 0.021 0.000 0.216 227 G C 0.172 174.924 174.900 -0.246 0.000 0.994 227 G CA 0.012 45.010 45.100 -0.170 0.000 0.637 227 G HN 0.660 nan 8.290 nan 0.000 0.505 228 F N 1.426 121.379 119.950 0.006 0.000 2.776 228 F HA 0.573 5.112 4.527 0.019 0.000 0.300 228 F C 2.382 178.216 175.800 0.057 0.000 1.116 228 F CA 1.261 59.281 58.000 0.034 0.000 1.375 228 F CB 0.385 39.449 39.000 0.107 0.000 1.109 228 F HN 0.376 nan 8.300 nan 0.000 0.585 229 A N 0.056 122.999 122.820 0.205 0.000 1.997 229 A HA 0.209 4.541 4.320 0.021 0.000 0.214 229 A C 2.114 179.755 177.584 0.095 0.000 1.458 229 A CA 0.444 52.581 52.037 0.168 0.000 0.692 229 A CB 0.099 19.222 19.000 0.205 0.000 1.145 229 A HN 0.173 nan 8.150 nan 0.000 0.515 230 R N -1.995 118.546 120.500 0.068 0.000 2.470 230 R HA 0.387 4.740 4.340 0.021 0.000 0.210 230 R C 0.519 176.804 176.300 -0.025 0.000 0.873 230 R CA 0.707 56.823 56.100 0.027 0.000 1.015 230 R CB 1.384 31.712 30.300 0.047 0.000 1.348 230 R HN 0.634 nan 8.270 nan 0.000 0.650 234 E N 1.444 121.633 120.200 -0.019 0.000 2.028 234 E HA -0.167 4.196 4.350 0.021 0.000 0.191 234 E C 1.633 178.243 176.600 0.016 0.000 0.988 234 E CA 1.753 58.152 56.400 -0.001 0.000 0.799 234 E CB 0.126 29.822 29.700 -0.007 0.000 0.755 234 E HN 0.456 nan 8.360 nan 0.000 0.447 235 E N 1.116 121.326 120.200 0.016 0.000 2.058 235 E HA -0.177 4.185 4.350 0.021 0.000 0.194 235 E C 1.684 178.322 176.600 0.063 0.000 0.997 235 E CA 1.387 57.807 56.400 0.034 0.000 0.801 235 E CB -0.167 29.554 29.700 0.036 0.000 0.746 235 E HN 0.146 nan 8.360 nan 0.000 0.450 236 D N -0.326 120.132 120.400 0.096 0.000 2.357 236 D HA -0.121 4.532 4.640 0.021 0.000 0.216 236 D C 1.188 177.662 176.300 0.291 0.000 0.973 236 D CA 1.153 55.270 54.000 0.195 0.000 0.912 236 D CB -0.054 40.869 40.800 0.206 0.000 0.900 236 D HN 0.261 nan 8.370 nan 0.000 0.501 237 A N 0.440 123.363 122.820 0.171 0.000 2.288 237 A HA 0.027 4.360 4.320 0.021 0.000 0.216 237 A C 1.811 179.304 177.584 -0.151 0.000 1.199 237 A CA 0.162 52.255 52.037 0.093 0.000 0.891 237 A CB -0.185 18.904 19.000 0.149 0.000 0.923 237 A HN 0.278 nan 8.150 nan 0.000 0.500 238 E N 0.101 120.237 120.200 -0.107 0.000 2.273 238 E HA -0.151 4.212 4.350 0.021 0.000 0.198 238 E C 1.630 178.070 176.600 -0.266 0.000 1.002 238 E CA 1.275 57.601 56.400 -0.124 0.000 0.828 238 E CB -0.504 29.169 29.700 -0.044 0.000 0.747 238 E HN 0.388 nan 8.360 nan 0.000 0.491 239 G N 2.010 110.474 108.800 -0.560 0.000 2.456 239 G HA2 -0.210 3.763 3.960 0.021 0.000 0.213 239 G HA3 -0.210 3.763 3.960 0.021 0.000 0.213 239 G C 1.497 175.920 174.900 -0.794 0.000 1.215 239 G CA 0.672 45.137 45.100 -1.059 0.000 0.805 239 G HN 0.277 nan 8.290 nan 0.000 0.537 240 L N 0.840 121.363 121.223 -1.166 0.000 2.021 240 L HA -0.142 4.210 4.340 0.021 0.000 0.215 240 L C 2.882 179.473 176.870 -0.465 0.000 1.074 240 L CA 2.150 56.157 54.840 -1.388 0.000 0.760 240 L CB -0.430 40.770 42.059 -1.432 0.000 0.889 240 L HN 0.173 nan 8.230 nan 0.000 0.433 241 R N -0.323 120.012 120.500 -0.274 0.000 2.105 241 R HA -0.128 4.224 4.340 0.021 0.000 0.239 241 R C 2.311 178.609 176.300 -0.003 0.000 1.135 241 R CA 1.261 57.333 56.100 -0.048 0.000 0.967 241 R CB -0.728 29.556 30.300 -0.027 0.000 0.861 241 R HN 0.606 nan 8.270 nan 0.000 0.442 242 A N 0.702 123.516 122.820 -0.010 0.000 1.877 242 A HA -0.144 4.189 4.320 0.021 0.000 0.216 242 A C 1.883 179.551 177.584 0.140 0.000 1.186 242 A CA 1.138 53.218 52.037 0.072 0.000 0.620 242 A CB -0.571 18.493 19.000 0.107 0.000 0.822 242 A HN 0.197 nan 8.150 nan 0.000 0.443 243 F N 0.167 120.107 119.950 -0.015 0.000 2.171 243 F HA -0.047 4.493 4.527 0.022 0.000 0.300 243 F C 2.628 178.453 175.800 0.041 0.000 1.090 243 F CA 1.009 59.021 58.000 0.019 0.000 1.293 243 F CB -0.284 38.717 39.000 0.002 0.000 1.013 243 F HN 0.243 nan 8.300 nan 0.000 0.486 244 A N -0.808 122.117 122.820 0.176 0.000 2.239 244 A HA 0.253 4.586 4.320 0.021 0.000 0.209 244 A C 2.134 179.744 177.584 0.044 0.000 1.171 244 A CA 1.119 53.202 52.037 0.077 0.000 0.768 244 A CB -0.907 18.088 19.000 -0.008 0.000 0.790 244 A HN 0.279 nan 8.150 nan 0.000 0.478 245 A N -1.375 121.489 122.820 0.074 0.000 1.924 245 A HA 0.260 4.593 4.320 0.021 0.000 0.211 245 A C 1.934 179.550 177.584 0.053 0.000 1.198 245 A CA 1.376 53.438 52.037 0.041 0.000 0.657 245 A CB -0.247 18.773 19.000 0.033 0.000 0.852 245 A HN 0.382 nan 8.150 nan 0.000 0.454 246 M N 0.014 119.674 119.600 0.100 0.000 2.236 246 M HA 0.095 4.587 4.480 0.021 0.000 0.266 246 M C 0.557 176.890 176.300 0.055 0.000 1.070 246 M CA 0.895 56.234 55.300 0.064 0.000 1.137 246 M CB -0.233 32.398 32.600 0.052 0.000 1.378 246 M HN 0.397 nan 8.290 nan 0.000 0.426 247 H N -0.205 118.882 119.070 0.029 0.000 2.562 247 H HA 0.160 4.728 4.556 0.021 0.000 0.352 247 H C 0.386 175.735 175.328 0.035 0.000 1.125 247 H CA 0.014 56.098 56.048 0.060 0.000 1.379 247 H CB 1.009 30.861 29.762 0.150 0.000 1.464 247 H HN 0.129 nan 8.280 nan 0.000 0.563 248 K N 1.147 121.624 120.400 0.128 0.000 2.354 248 K HA 0.108 4.440 4.320 0.021 0.000 0.194 248 K C -0.126 176.532 176.600 0.097 0.000 1.038 248 K CA 0.471 56.802 56.287 0.073 0.000 1.052 248 K CB 0.755 33.277 32.500 0.036 0.000 0.861 248 K HN 0.636 nan 8.250 nan 0.000 0.535 249 E N 1.024 121.324 120.200 0.166 0.000 2.331 249 E HA 0.496 4.858 4.350 0.021 0.000 0.275 249 E C -1.128 175.616 176.600 0.240 0.000 0.895 249 E CA -0.661 55.844 56.400 0.176 0.000 0.753 249 E CB 2.482 32.285 29.700 0.173 0.000 1.216 249 E HN 0.011 nan 8.360 nan 0.000 0.434 250 L N -1.254 120.099 121.223 0.216 0.000 3.020 250 L HA 0.636 4.989 4.340 0.021 0.000 0.273 250 L C -1.813 175.203 176.870 0.243 0.000 1.018 250 L CA -1.046 53.943 54.840 0.247 0.000 0.950 250 L CB 1.306 43.514 42.059 0.248 0.000 1.510 250 L HN 0.532 nan 8.230 nan 0.000 0.404 251 I N 1.757 122.488 120.570 0.268 0.000 2.582 251 I HA 0.716 4.899 4.170 0.021 0.000 0.292 251 I C -1.114 175.174 176.117 0.285 0.000 1.066 251 I CA -1.109 60.347 61.300 0.261 0.000 1.053 251 I CB 2.316 40.473 38.000 0.261 0.000 1.241 251 I HN 0.507 nan 8.210 nan 0.000 0.421 252 V N 5.124 125.195 119.914 0.261 0.000 2.577 252 V HA 0.847 4.980 4.120 0.021 0.000 0.303 252 V C -0.817 175.395 176.094 0.196 0.000 1.042 252 V CA -0.172 62.279 62.300 0.251 0.000 0.872 252 V CB 1.710 33.655 31.823 0.203 0.000 0.998 252 V HN 0.818 nan 8.190 nan 0.000 0.423 253 A N 5.300 128.241 122.820 0.203 0.000 2.273 253 A HA 0.820 5.152 4.320 0.021 0.000 0.320 253 A C 0.186 177.837 177.584 0.113 0.000 1.358 253 A CA -0.055 52.074 52.037 0.153 0.000 0.910 253 A CB 0.517 19.620 19.000 0.171 0.000 1.159 253 A HN 1.472 nan 8.150 nan 0.000 0.526 254 S N 1.548 117.256 115.700 0.014 0.000 2.565 254 S HA 0.738 5.221 4.470 0.021 0.000 0.290 254 S C 0.017 174.467 174.600 -0.249 0.000 1.150 254 S CA -0.559 57.561 58.200 -0.132 0.000 1.058 254 S CB 1.625 64.646 63.200 -0.299 0.000 1.032 254 S HN 0.976 nan 8.310 nan 0.000 0.510 255 S N 1.039 116.548 115.700 -0.318 0.000 2.519 255 S HA 0.501 4.983 4.470 0.021 0.000 0.309 255 S C -1.082 173.295 174.600 -0.371 0.000 1.100 255 S CA -0.657 57.369 58.200 -0.290 0.000 1.059 255 S CB 0.357 63.431 63.200 -0.209 0.000 1.008 255 S HN 0.658 nan 8.310 nan 0.000 0.478 256 Y N 2.796 123.028 120.300 -0.113 0.000 2.493 256 Y HA 0.277 4.842 4.550 0.025 0.000 0.275 256 Y C 2.162 177.976 175.900 -0.143 0.000 1.183 256 Y CA -0.172 57.854 58.100 -0.123 0.000 1.258 256 Y CB 0.074 38.375 38.460 -0.265 0.000 1.108 256 Y HN 0.611 nan 8.280 nan 0.000 0.521 257 S N -0.383 115.250 115.700 -0.111 0.000 2.406 257 S HA -0.102 4.381 4.470 0.021 0.000 0.228 257 S C 1.928 176.152 174.600 -0.627 0.000 1.020 257 S CA 1.014 59.047 58.200 -0.278 0.000 0.965 257 S CB 0.135 63.218 63.200 -0.196 0.000 0.798 257 S HN 0.303 nan 8.310 nan 0.000 0.488 258 K N 2.213 122.335 120.400 -0.464 0.000 2.056 258 K HA 0.100 4.433 4.320 0.021 0.000 0.205 258 K C 1.667 178.205 176.600 -0.103 0.000 1.035 258 K CA 1.137 57.130 56.287 -0.490 0.000 0.955 258 K CB -1.160 30.933 32.500 -0.679 0.000 0.769 258 K HN 0.626 nan 8.250 nan 0.000 0.447 259 N N -0.310 118.488 118.700 0.164 0.000 2.520 259 N HA -0.098 4.655 4.740 0.021 0.000 0.185 259 N C 0.783 176.480 175.510 0.312 0.000 1.068 259 N CA 0.666 53.892 53.050 0.293 0.000 0.911 259 N CB -0.056 38.625 38.487 0.323 0.000 0.961 259 N HN 0.005 nan 8.380 nan 0.000 0.446 260 F N -0.288 119.730 119.950 0.114 0.000 2.729 260 F HA 0.393 4.929 4.527 0.015 0.000 0.315 260 F C 1.546 177.323 175.800 -0.038 0.000 1.102 260 F CA -0.126 57.919 58.000 0.074 0.000 1.204 260 F CB 0.840 39.764 39.000 -0.127 0.000 1.052 260 F HN 0.097 nan 8.300 nan 0.000 0.551 261 G N 1.136 109.927 108.800 -0.016 0.000 2.244 261 G HA2 -0.344 3.629 3.960 0.021 0.000 0.274 261 G HA3 -0.344 3.629 3.960 0.021 0.000 0.274 261 G C 0.863 175.720 174.900 -0.071 0.000 1.002 261 G CA 0.644 45.668 45.100 -0.126 0.000 0.740 261 G HN 0.425 nan 8.290 nan 0.000 0.516 262 L N -0.248 120.918 121.223 -0.095 0.000 2.672 262 L HA 0.237 4.589 4.340 0.021 0.000 0.236 262 L C 2.252 179.129 176.870 0.011 0.000 1.186 262 L CA -0.529 54.311 54.840 0.000 0.000 0.977 262 L CB -0.550 41.502 42.059 -0.012 0.000 1.203 262 L HN 0.330 nan 8.230 nan 0.000 0.448 263 Y N 0.993 121.318 120.300 0.043 0.000 1.949 263 Y HA -0.467 4.094 4.550 0.018 0.000 0.232 263 Y C 2.440 178.348 175.900 0.013 0.000 1.205 263 Y CA 2.192 60.302 58.100 0.017 0.000 1.037 263 Y CB -0.976 37.496 38.460 0.020 0.000 0.849 263 Y HN 0.572 nan 8.280 nan 0.000 0.517 264 N N -0.112 118.720 118.700 0.220 0.000 2.571 264 N HA -0.102 4.650 4.740 0.021 0.000 0.189 264 N C 0.716 176.268 175.510 0.069 0.000 1.154 264 N CA 1.109 54.228 53.050 0.115 0.000 0.907 264 N CB -0.358 38.184 38.487 0.092 0.000 0.977 264 N HN 0.438 nan 8.380 nan 0.000 0.449 265 E N 0.494 120.734 120.200 0.065 0.000 2.479 265 E HA 0.052 4.415 4.350 0.021 0.000 0.193 265 E C -0.244 176.351 176.600 -0.010 0.000 1.049 265 E CA -0.071 56.353 56.400 0.041 0.000 0.870 265 E CB 0.079 29.819 29.700 0.068 0.000 0.944 265 E HN 0.168 nan 8.360 nan 0.000 0.492 266 R N -0.046 120.449 120.500 -0.009 0.000 2.992 266 R HA -0.136 4.216 4.340 0.021 0.000 0.263 266 R C -0.490 175.770 176.300 -0.066 0.000 0.902 266 R CA 0.188 56.266 56.100 -0.038 0.000 0.667 266 R CB -2.958 27.303 30.300 -0.064 0.000 1.504 266 R HN 0.085 nan 8.270 nan 0.000 0.489 267 V N 0.478 120.370 119.914 -0.036 0.000 2.409 267 V HA 0.919 5.051 4.120 0.021 0.000 0.291 267 V C 0.608 176.764 176.094 0.103 0.000 1.020 267 V CA 0.603 62.898 62.300 -0.008 0.000 0.848 267 V CB 1.737 33.540 31.823 -0.033 0.000 0.990 267 V HN 0.821 nan 8.190 nan 0.000 0.430 268 G N 4.320 113.208 108.800 0.146 0.000 2.548 268 G HA2 0.887 4.859 3.960 0.021 0.000 0.301 268 G HA3 0.887 4.859 3.960 0.021 0.000 0.301 268 G C -1.329 173.709 174.900 0.230 0.000 1.349 268 G CA -0.126 45.045 45.100 0.119 0.000 0.792 268 G HN 1.578 nan 8.290 nan 0.000 0.481 269 A N -1.676 121.227 122.820 0.138 0.000 2.594 269 A HA 0.656 4.988 4.320 0.021 0.000 0.295 269 A C -1.098 176.566 177.584 0.134 0.000 1.071 269 A CA -0.131 52.029 52.037 0.205 0.000 0.685 269 A CB 1.452 20.618 19.000 0.277 0.000 1.285 269 A HN 2.037 nan 8.150 nan 0.000 0.405 270 C N 2.435 121.838 119.300 0.172 0.000 2.294 270 C HA 0.719 5.191 4.460 0.021 0.000 0.319 270 C C 0.242 175.342 174.990 0.183 0.000 1.164 270 C CA -0.047 59.071 59.018 0.166 0.000 1.497 270 C CB -1.158 26.680 27.740 0.163 0.000 2.061 270 C HN 0.808 nan 8.230 nan 0.000 0.438 271 T N 5.741 120.391 114.554 0.159 0.000 2.889 271 T HA 0.512 4.875 4.350 0.021 0.000 0.291 271 T C -0.570 174.240 174.700 0.184 0.000 0.995 271 T CA -0.219 61.979 62.100 0.164 0.000 1.092 271 T CB 1.301 70.272 68.868 0.172 0.000 0.954 271 T HN 0.608 nan 8.240 nan 0.000 0.506 272 L N 3.909 125.219 121.223 0.145 0.000 2.376 272 L HA 0.642 4.995 4.340 0.021 0.000 0.275 272 L C -1.145 175.781 176.870 0.094 0.000 0.987 272 L CA -0.543 54.374 54.840 0.128 0.000 0.828 272 L CB 1.622 43.747 42.059 0.109 0.000 1.249 272 L HN 0.459 nan 8.230 nan 0.000 0.409 273 V N 4.653 124.630 119.914 0.105 0.000 2.459 273 V HA 0.946 5.078 4.120 0.021 0.000 0.295 273 V C 0.146 176.281 176.094 0.070 0.000 1.029 273 V CA -0.104 62.217 62.300 0.034 0.000 0.874 273 V CB 1.198 32.996 31.823 -0.041 0.000 0.985 273 V HN 0.954 nan 8.190 nan 0.000 0.438 274 A N 3.299 126.146 122.820 0.046 0.000 2.437 274 A HA 0.904 5.237 4.320 0.021 0.000 0.288 274 A C 1.132 178.738 177.584 0.038 0.000 1.201 274 A CA 0.059 52.138 52.037 0.070 0.000 0.795 274 A CB 1.254 20.306 19.000 0.086 0.000 1.359 274 A HN 1.133 nan 8.150 nan 0.000 0.435 275 A N -0.470 122.377 122.820 0.045 0.000 1.940 275 A HA 0.213 4.545 4.320 0.021 0.000 0.219 275 A C 0.514 178.105 177.584 0.011 0.000 1.176 275 A CA 2.401 54.453 52.037 0.026 0.000 0.631 275 A CB -0.782 18.236 19.000 0.030 0.000 0.814 275 A HN 1.078 nan 8.150 nan 0.000 0.446 276 D N -5.005 115.404 120.400 0.016 0.000 2.639 276 D HA 0.397 5.050 4.640 0.021 0.000 0.271 276 D C 0.570 176.877 176.300 0.011 0.000 1.254 276 D CA 0.031 54.035 54.000 0.008 0.000 0.810 276 D CB 0.272 41.078 40.800 0.010 0.000 1.351 276 D HN -0.113 nan 8.370 nan 0.000 0.427 277 S N -0.175 115.527 115.700 0.004 0.000 2.368 277 S HA -0.343 4.140 4.470 0.021 0.000 0.226 277 S C 1.554 176.166 174.600 0.021 0.000 1.044 277 S CA 1.729 59.932 58.200 0.005 0.000 1.062 277 S CB -0.561 62.640 63.200 0.002 0.000 0.931 277 S HN 0.703 nan 8.310 nan 0.000 0.440 278 E N 0.459 120.675 120.200 0.026 0.000 2.077 278 E HA -0.177 4.186 4.350 0.021 0.000 0.193 278 E C 2.232 178.863 176.600 0.052 0.000 0.989 278 E CA 1.493 57.915 56.400 0.037 0.000 0.800 278 E CB -0.241 29.478 29.700 0.031 0.000 0.746 278 E HN 0.531 nan 8.360 nan 0.000 0.452 279 T N -0.491 114.095 114.554 0.054 0.000 2.812 279 T HA -0.088 4.274 4.350 0.021 0.000 0.264 279 T C 1.827 176.585 174.700 0.097 0.000 1.042 279 T CA 1.115 63.260 62.100 0.074 0.000 1.140 279 T CB -0.151 68.759 68.868 0.070 0.000 0.870 279 T HN 0.117 nan 8.240 nan 0.000 0.445 280 V N 1.404 121.366 119.914 0.079 0.000 2.358 280 V HA -0.111 4.022 4.120 0.021 0.000 0.246 280 V C 2.093 178.257 176.094 0.118 0.000 1.047 280 V CA 2.516 64.868 62.300 0.086 0.000 1.035 280 V CB -0.568 31.272 31.823 0.028 0.000 0.658 280 V HN 0.481 nan 8.190 nan 0.000 0.452 281 D N -0.477 119.978 120.400 0.091 0.000 2.144 281 D HA -0.159 4.494 4.640 0.021 0.000 0.200 281 D C 2.225 178.618 176.300 0.155 0.000 0.978 281 D CA 1.427 55.501 54.000 0.122 0.000 0.833 281 D CB -0.273 40.573 40.800 0.077 0.000 0.961 281 D HN 0.452 nan 8.370 nan 0.000 0.470 282 R N 0.603 121.179 120.500 0.126 0.000 2.066 282 R HA -0.045 4.308 4.340 0.021 0.000 0.232 282 R C 2.091 178.488 176.300 0.161 0.000 1.131 282 R CA 1.485 57.658 56.100 0.122 0.000 0.955 282 R CB -0.157 30.202 30.300 0.098 0.000 0.851 282 R HN 0.096 nan 8.270 nan 0.000 0.432 283 A N 0.312 123.252 122.820 0.200 0.000 1.873 283 A HA -0.171 4.161 4.320 0.021 0.000 0.215 283 A C 2.022 179.739 177.584 0.222 0.000 1.186 283 A CA 1.215 53.427 52.037 0.291 0.000 0.616 283 A CB -0.856 18.359 19.000 0.358 0.000 0.823 283 A HN 0.515 nan 8.150 nan 0.000 0.442 284 F N 2.206 122.156 119.950 0.001 0.000 2.154 284 F HA -0.244 4.295 4.527 0.020 0.000 0.301 284 F C 2.756 178.539 175.800 -0.028 0.000 1.087 284 F CA 1.809 59.761 58.000 -0.080 0.000 1.274 284 F CB -0.307 38.666 39.000 -0.045 0.000 1.009 284 F HN 0.347 nan 8.300 nan 0.000 0.485 285 S N -0.733 114.992 115.700 0.042 0.000 2.382 285 S HA -0.284 4.199 4.470 0.021 0.000 0.228 285 S C 1.956 176.514 174.600 -0.069 0.000 1.027 285 S CA 1.295 59.476 58.200 -0.032 0.000 0.991 285 S CB -0.698 62.532 63.200 0.051 0.000 0.823 285 S HN 0.486 nan 8.310 nan 0.000 0.469 286 Q N 0.888 120.709 119.800 0.035 0.000 2.123 286 Q HA 0.191 4.544 4.340 0.021 0.000 0.199 286 Q C 2.137 178.187 176.000 0.083 0.000 0.966 286 Q CA 1.485 57.358 55.803 0.118 0.000 0.845 286 Q CB -0.479 28.429 28.738 0.283 0.000 0.907 286 Q HN 0.739 nan 8.270 nan 0.000 0.439 287 M N -0.382 119.141 119.600 -0.129 0.000 2.159 287 M HA -0.204 4.289 4.480 0.021 0.000 0.263 287 M C 1.342 177.424 176.300 -0.363 0.000 1.063 287 M CA 1.476 56.566 55.300 -0.350 0.000 1.110 287 M CB 0.075 32.224 32.600 -0.752 0.000 1.374 287 M HN 0.020 nan 8.290 nan 0.000 0.411 288 K N 0.208 120.318 120.400 -0.483 0.000 2.026 288 K HA -0.095 4.238 4.320 0.021 0.000 0.208 288 K C 2.002 178.472 176.600 -0.215 0.000 1.048 288 K CA 1.518 57.574 56.287 -0.385 0.000 0.929 288 K CB -0.473 31.814 32.500 -0.355 0.000 0.713 288 K HN 0.432 nan 8.250 nan 0.000 0.439 289 A N 1.689 124.424 122.820 -0.142 0.000 1.978 289 A HA -0.122 4.210 4.320 0.021 0.000 0.220 289 A C 2.365 179.893 177.584 -0.092 0.000 1.170 289 A CA 1.856 53.838 52.037 -0.092 0.000 0.636 289 A CB -0.524 18.450 19.000 -0.043 0.000 0.810 289 A HN 0.351 nan 8.150 nan 0.000 0.448 290 A N -0.364 122.411 122.820 -0.075 0.000 1.969 290 A HA 0.022 4.355 4.320 0.021 0.000 0.218 290 A C 2.052 179.541 177.584 -0.158 0.000 1.169 290 A CA 1.386 53.389 52.037 -0.058 0.000 0.635 290 A CB -0.450 18.569 19.000 0.031 0.000 0.810 290 A HN 0.505 nan 8.150 nan 0.000 0.445 291 I N -1.428 118.997 120.570 -0.242 0.000 2.277 291 I HA -0.123 4.060 4.170 0.021 0.000 0.243 291 I C 2.553 178.371 176.117 -0.498 0.000 1.094 291 I CA 1.299 62.318 61.300 -0.470 0.000 1.393 291 I CB -0.187 37.581 38.000 -0.386 0.000 1.078 291 I HN 0.258 nan 8.210 nan 0.000 0.417 292 R N 1.603 121.929 120.500 -0.290 0.000 2.127 292 R HA -0.131 4.221 4.340 0.021 0.000 0.238 292 R C 2.062 178.251 176.300 -0.185 0.000 1.134 292 R CA 1.672 57.642 56.100 -0.215 0.000 0.975 292 R CB -0.301 29.911 30.300 -0.147 0.000 0.865 292 R HN 0.373 nan 8.270 nan 0.000 0.447 293 A N -0.297 122.422 122.820 -0.169 0.000 2.123 293 A HA -0.018 4.315 4.320 0.021 0.000 0.214 293 A C 1.763 179.276 177.584 -0.119 0.000 1.152 293 A CA 1.034 53.002 52.037 -0.114 0.000 0.728 293 A CB -0.391 18.561 19.000 -0.079 0.000 0.814 293 A HN 0.407 nan 8.150 nan 0.000 0.464 294 N N -0.731 117.839 118.700 -0.216 0.000 2.319 294 N HA -0.019 4.733 4.740 0.021 0.000 0.189 294 N C 0.872 176.326 175.510 -0.093 0.000 1.042 294 N CA 1.834 54.781 53.050 -0.171 0.000 0.879 294 N CB -0.006 38.342 38.487 -0.232 0.000 1.052 294 N HN 0.541 nan 8.380 nan 0.000 0.446 295 Y N -2.646 117.649 120.300 -0.008 0.000 2.767 295 Y HA 0.602 5.166 4.550 0.023 0.000 0.254 295 Y C 1.038 176.929 175.900 -0.015 0.000 1.133 295 Y CA -0.092 58.005 58.100 -0.005 0.000 1.225 295 Y CB 0.010 38.472 38.460 0.003 0.000 1.312 295 Y HN -0.061 nan 8.280 nan 0.000 0.560 296 S N 0.830 116.445 115.700 -0.142 0.000 4.112 296 S HA -0.309 4.174 4.470 0.021 0.000 0.265 296 S C -0.094 174.496 174.600 -0.017 0.000 1.845 296 S CA 2.032 60.177 58.200 -0.092 0.000 4.199 296 S CB -1.555 61.608 63.200 -0.061 0.000 0.291 296 S HN 0.933 nan 8.310 nan 0.000 0.455 297 N N 2.684 121.494 118.700 0.183 0.000 2.357 297 N HA 0.719 5.472 4.740 0.021 0.000 0.284 297 N C -3.196 172.501 175.510 0.313 0.000 1.236 297 N CA -1.620 51.564 53.050 0.224 0.000 0.774 297 N CB 1.419 39.990 38.487 0.140 0.000 1.534 297 N HN 0.336 nan 8.380 nan 0.000 0.478 298 P HA 0.299 nan 4.420 nan 0.000 0.279 298 P C -2.642 174.622 177.300 -0.059 0.000 1.252 298 P CA -1.354 61.728 63.100 -0.030 0.000 0.811 298 P CB 0.303 31.971 31.700 -0.052 0.000 1.035 299 P HA 0.074 nan 4.420 nan 0.000 0.276 299 P C 0.704 177.946 177.300 -0.098 0.000 1.264 299 P CA 0.083 63.133 63.100 -0.082 0.000 0.769 299 P CB 0.546 32.191 31.700 -0.092 0.000 0.840 300 A N 4.117 126.899 122.820 -0.063 0.000 1.873 300 A HA -0.278 4.055 4.320 0.021 0.000 0.218 300 A C 2.090 179.622 177.584 -0.088 0.000 1.193 300 A CA 2.030 54.017 52.037 -0.083 0.000 0.629 300 A CB -1.801 17.171 19.000 -0.046 0.000 0.826 300 A HN 0.624 nan 8.150 nan 0.000 0.447 301 H N -0.621 118.379 119.070 -0.117 0.000 2.385 301 H HA -0.196 4.360 4.556 -0.000 0.000 0.291 301 H C 2.279 177.531 175.328 -0.128 0.000 1.073 301 H CA 2.773 58.757 56.048 -0.106 0.000 1.142 301 H CB -0.932 28.782 29.762 -0.080 0.000 1.377 301 H HN 0.355 nan 8.280 nan 0.000 0.567 302 G N -0.540 108.160 108.800 -0.166 0.000 2.505 302 G HA2 -0.322 3.650 3.960 0.021 0.000 0.220 302 G HA3 -0.322 3.650 3.960 0.021 0.000 0.220 302 G C 1.857 176.562 174.900 -0.325 0.000 1.145 302 G CA 1.676 46.635 45.100 -0.235 0.000 0.761 302 G HN 0.702 nan 8.290 nan 0.000 0.571 303 A N 0.317 122.915 122.820 -0.369 0.000 1.929 303 A HA 0.125 4.457 4.320 0.021 0.000 0.216 303 A C 2.704 180.110 177.584 -0.296 0.000 1.176 303 A CA 2.034 53.768 52.037 -0.505 0.000 0.628 303 A CB -0.477 18.015 19.000 -0.848 0.000 0.816 303 A HN 0.309 nan 8.150 nan 0.000 0.444 304 S N -0.264 115.280 115.700 -0.260 0.000 2.368 304 S HA -0.140 4.343 4.470 0.021 0.000 0.225 304 S C 1.923 176.410 174.600 -0.188 0.000 1.030 304 S CA 1.438 59.531 58.200 -0.180 0.000 0.999 304 S CB -0.490 62.613 63.200 -0.161 0.000 0.844 304 S HN 0.349 nan 8.310 nan 0.000 0.459 305 V N 1.678 121.421 119.914 -0.284 0.000 2.233 305 V HA -0.181 3.952 4.120 0.021 0.000 0.247 305 V C 2.334 178.282 176.094 -0.244 0.000 1.050 305 V CA 1.777 63.930 62.300 -0.246 0.000 1.010 305 V CB -0.872 30.770 31.823 -0.301 0.000 0.637 305 V HN 0.368 nan 8.190 nan 0.000 0.444 306 V N 0.248 119.927 119.914 -0.392 0.000 2.490 306 V HA -0.243 3.889 4.120 0.021 0.000 0.250 306 V C 2.587 178.413 176.094 -0.446 0.000 1.061 306 V CA 1.872 63.761 62.300 -0.685 0.000 1.064 306 V CB -1.278 29.899 31.823 -1.076 0.000 0.670 306 V HN 0.558 nan 8.190 nan 0.000 0.461 307 A N 1.140 123.843 122.820 -0.197 0.000 1.854 307 A HA -0.195 4.137 4.320 0.021 0.000 0.214 307 A C 2.568 180.088 177.584 -0.107 0.000 1.192 307 A CA 2.438 54.407 52.037 -0.113 0.000 0.611 307 A CB -1.146 17.852 19.000 -0.003 0.000 0.832 307 A HN 0.602 nan 8.150 nan 0.000 0.442 308 T N -1.092 113.422 114.554 -0.067 0.000 2.684 308 T HA -0.148 4.215 4.350 0.021 0.000 0.267 308 T C 1.865 176.530 174.700 -0.057 0.000 1.036 308 T CA 1.568 63.654 62.100 -0.024 0.000 1.148 308 T CB -0.707 68.202 68.868 0.069 0.000 0.863 308 T HN 0.306 nan 8.240 nan 0.000 0.436 309 I N 1.118 121.644 120.570 -0.073 0.000 2.118 309 I HA -0.152 4.030 4.170 0.021 0.000 0.241 309 I C 2.668 178.747 176.117 -0.063 0.000 1.070 309 I CA 1.643 62.911 61.300 -0.052 0.000 1.327 309 I CB -0.416 37.570 38.000 -0.024 0.000 1.034 309 I HN 0.245 nan 8.210 nan 0.000 0.405 310 L N 0.314 121.460 121.223 -0.128 0.000 2.265 310 L HA -0.161 4.192 4.340 0.021 0.000 0.215 310 L C 2.420 179.248 176.870 -0.070 0.000 1.117 310 L CA 1.411 56.181 54.840 -0.117 0.000 0.782 310 L CB -0.452 41.475 42.059 -0.221 0.000 0.914 310 L HN 0.381 nan 8.230 nan 0.000 0.441 311 S N -2.232 113.426 115.700 -0.070 0.000 2.535 311 S HA 0.026 4.509 4.470 0.021 0.000 0.214 311 S C 0.800 175.374 174.600 -0.043 0.000 0.980 311 S CA -0.404 57.766 58.200 -0.049 0.000 0.907 311 S CB -0.186 62.987 63.200 -0.044 0.000 0.790 311 S HN 0.315 nan 8.310 nan 0.000 0.510 312 N N 2.114 120.786 118.700 -0.047 0.000 2.437 312 N HA 0.173 4.926 4.740 0.021 0.000 0.259 312 N C -0.221 175.270 175.510 -0.031 0.000 0.983 312 N CA -0.170 52.847 53.050 -0.055 0.000 0.937 312 N CB 1.206 39.641 38.487 -0.085 0.000 1.122 312 N HN 0.086 nan 8.380 nan 0.000 0.499 313 D N 2.728 123.111 120.400 -0.029 0.000 2.182 313 D HA -0.150 4.503 4.640 0.021 0.000 0.201 313 D C 1.252 177.543 176.300 -0.015 0.000 0.986 313 D CA 1.029 55.020 54.000 -0.016 0.000 0.847 313 D CB 0.340 41.128 40.800 -0.020 0.000 0.942 313 D HN 0.665 nan 8.370 nan 0.000 0.467 314 A N 0.985 123.789 122.820 -0.028 0.000 1.843 314 A HA -0.070 4.263 4.320 0.021 0.000 0.213 314 A C 2.144 179.719 177.584 -0.016 0.000 1.202 314 A CA 0.522 52.542 52.037 -0.028 0.000 0.607 314 A CB -0.638 18.337 19.000 -0.042 0.000 0.847 314 A HN 0.080 nan 8.150 nan 0.000 0.445 315 L N 0.024 121.235 121.223 -0.020 0.000 2.131 315 L HA -0.075 4.277 4.340 0.021 0.000 0.210 315 L C 2.518 179.422 176.870 0.056 0.000 1.092 315 L CA 1.946 56.788 54.840 0.003 0.000 0.759 315 L CB -0.712 41.334 42.059 -0.022 0.000 0.903 315 L HN 0.521 nan 8.230 nan 0.000 0.435 316 R N -0.757 119.781 120.500 0.063 0.000 2.090 316 R HA -0.109 4.244 4.340 0.021 0.000 0.228 316 R C 2.192 178.574 176.300 0.136 0.000 1.110 316 R CA 1.168 57.362 56.100 0.157 0.000 0.973 316 R CB -0.173 30.202 30.300 0.125 0.000 0.869 316 R HN 0.317 nan 8.270 nan 0.000 0.440 317 A N 1.267 124.112 122.820 0.041 0.000 1.940 317 A HA -0.149 4.183 4.320 0.021 0.000 0.219 317 A C 2.106 179.662 177.584 -0.046 0.000 1.176 317 A CA 1.481 53.509 52.037 -0.016 0.000 0.631 317 A CB -0.469 18.516 19.000 -0.025 0.000 0.814 317 A HN 0.372 nan 8.150 nan 0.000 0.446 318 I N -2.549 118.013 120.570 -0.015 0.000 2.163 318 I HA -0.238 3.945 4.170 0.021 0.000 0.240 318 I C 2.409 178.490 176.117 -0.061 0.000 1.081 318 I CA 1.538 62.818 61.300 -0.034 0.000 1.353 318 I CB -0.513 37.484 38.000 -0.005 0.000 1.054 318 I HN 0.705 nan 8.210 nan 0.000 0.407 319 W N 2.629 123.823 121.300 -0.177 0.000 2.315 319 W HA -0.259 4.414 4.660 0.021 0.000 0.323 319 W C 2.433 178.772 176.519 -0.300 0.000 1.233 319 W CA 1.873 59.049 57.345 -0.282 0.000 1.267 319 W CB -0.512 28.724 29.460 -0.373 0.000 1.160 319 W HN 0.078 nan 8.180 nan 0.000 0.474 320 E N -0.399 119.410 120.200 -0.651 0.000 2.114 320 E HA -0.367 3.996 4.350 0.021 0.000 0.199 320 E C 1.984 178.221 176.600 -0.604 0.000 1.008 320 E CA 2.019 57.914 56.400 -0.842 0.000 0.810 320 E CB -0.524 28.920 29.700 -0.427 0.000 0.739 320 E HN 0.311 nan 8.360 nan 0.000 0.456 321 Q N 1.049 120.623 119.800 -0.376 0.000 2.119 321 Q HA -0.155 4.197 4.340 0.021 0.000 0.201 321 Q C 1.648 177.465 176.000 -0.306 0.000 0.972 321 Q CA 1.524 57.157 55.803 -0.282 0.000 0.847 321 Q CB 0.018 28.650 28.738 -0.177 0.000 0.903 321 Q HN 0.308 nan 8.270 nan 0.000 0.433 322 E N -0.403 119.597 120.200 -0.332 0.000 2.077 322 E HA -0.181 4.182 4.350 0.021 0.000 0.193 322 E C 1.885 178.240 176.600 -0.407 0.000 0.989 322 E CA 1.073 57.297 56.400 -0.292 0.000 0.800 322 E CB -0.224 29.344 29.700 -0.220 0.000 0.746 322 E HN 0.282 nan 8.360 nan 0.000 0.452 323 L N 1.111 121.951 121.223 -0.639 0.000 2.017 323 L HA -0.165 4.187 4.340 0.021 0.000 0.208 323 L C 2.573 179.080 176.870 -0.605 0.000 1.073 323 L CA 2.330 56.728 54.840 -0.736 0.000 0.745 323 L CB -1.028 40.405 42.059 -1.043 0.000 0.894 323 L HN 0.085 nan 8.230 nan 0.000 0.432 324 T N -1.742 112.510 114.554 -0.503 0.000 2.849 324 T HA -0.188 4.174 4.350 0.021 0.000 0.270 324 T C 1.619 176.162 174.700 -0.262 0.000 1.066 324 T CA 1.717 63.603 62.100 -0.356 0.000 1.130 324 T CB -0.418 68.279 68.868 -0.285 0.000 0.864 324 T HN 0.451 nan 8.240 nan 0.000 0.481 325 D N 0.655 120.907 120.400 -0.246 0.000 2.097 325 D HA -0.010 4.642 4.640 0.021 0.000 0.197 325 D C 2.190 178.425 176.300 -0.110 0.000 0.984 325 D CA 1.247 55.159 54.000 -0.146 0.000 0.826 325 D CB -0.371 40.358 40.800 -0.119 0.000 0.973 325 D HN 0.484 nan 8.370 nan 0.000 0.460 326 M N 0.060 119.531 119.600 -0.214 0.000 2.080 326 M HA -0.156 4.337 4.480 0.021 0.000 0.260 326 M C 2.339 178.604 176.300 -0.059 0.000 1.068 326 M CA 1.282 56.464 55.300 -0.197 0.000 1.109 326 M CB -0.236 31.983 32.600 -0.635 0.000 1.342 326 M HN -0.087 nan 8.290 nan 0.000 0.405 327 R N 0.644 120.971 120.500 -0.288 0.000 2.096 327 R HA -0.222 4.130 4.340 0.021 0.000 0.240 327 R C 2.037 178.326 176.300 -0.019 0.000 1.139 327 R CA 2.064 58.057 56.100 -0.179 0.000 0.952 327 R CB -0.207 29.914 30.300 -0.300 0.000 0.854 327 R HN 0.480 nan 8.270 nan 0.000 0.436 328 Q N -0.513 119.260 119.800 -0.046 0.000 2.167 328 Q HA -0.145 4.208 4.340 0.021 0.000 0.202 328 Q C 2.205 178.228 176.000 0.038 0.000 0.970 328 Q CA 1.294 57.092 55.803 -0.008 0.000 0.855 328 Q CB -0.089 28.629 28.738 -0.033 0.000 0.911 328 Q HN 0.335 nan 8.270 nan 0.000 0.438 329 R N 0.972 121.520 120.500 0.080 0.000 2.070 329 R HA -0.151 4.202 4.340 0.021 0.000 0.232 329 R C 2.116 178.474 176.300 0.097 0.000 1.138 329 R CA 1.383 57.544 56.100 0.102 0.000 0.936 329 R CB -0.276 30.129 30.300 0.175 0.000 0.839 329 R HN 0.195 nan 8.270 nan 0.000 0.429 330 I N 0.910 121.578 120.570 0.165 0.000 2.118 330 I HA -0.333 3.850 4.170 0.021 0.000 0.241 330 I C 2.619 178.783 176.117 0.079 0.000 1.070 330 I CA 1.604 62.980 61.300 0.128 0.000 1.327 330 I CB -0.374 37.761 38.000 0.225 0.000 1.034 330 I HN 0.398 nan 8.210 nan 0.000 0.405 331 Q N 0.591 120.441 119.800 0.084 0.000 2.515 331 Q HA -0.220 4.132 4.340 0.021 0.000 0.215 331 Q C 1.954 177.978 176.000 0.040 0.000 0.983 331 Q CA 1.160 56.996 55.803 0.057 0.000 0.905 331 Q CB 0.011 28.775 28.738 0.044 0.000 0.961 331 Q HN 0.520 nan 8.270 nan 0.000 0.503 332 R N -2.277 118.246 120.500 0.039 0.000 2.369 332 R HA 0.112 4.465 4.340 0.021 0.000 0.210 332 R C 1.479 177.799 176.300 0.034 0.000 0.881 332 R CA -0.023 56.095 56.100 0.031 0.000 1.031 332 R CB 0.035 30.350 30.300 0.024 0.000 1.184 332 R HN 0.155 nan 8.270 nan 0.000 0.581 333 M N 1.342 120.962 119.600 0.033 0.000 2.374 333 M HA 0.032 4.525 4.480 0.021 0.000 0.264 333 M C 1.822 178.155 176.300 0.055 0.000 1.067 333 M CA 1.372 56.692 55.300 0.033 0.000 1.103 333 M CB -0.551 32.051 32.600 0.004 0.000 1.402 333 M HN 0.211 nan 8.290 nan 0.000 0.444 334 R N -0.196 120.326 120.500 0.037 0.000 2.075 334 R HA -0.153 4.200 4.340 0.021 0.000 0.232 334 R C 2.123 178.478 176.300 0.092 0.000 1.126 334 R CA 1.225 57.352 56.100 0.045 0.000 0.963 334 R CB -0.398 29.914 30.300 0.020 0.000 0.858 334 R HN 0.391 nan 8.270 nan 0.000 0.435 335 Q N 0.899 120.735 119.800 0.060 0.000 2.046 335 Q HA -0.038 4.315 4.340 0.021 0.000 0.200 335 Q C 2.171 178.198 176.000 0.045 0.000 0.975 335 Q CA 1.015 56.846 55.803 0.046 0.000 0.836 335 Q CB -0.233 28.522 28.738 0.028 0.000 0.896 335 Q HN 0.258 nan 8.270 nan 0.000 0.428 336 L N -0.462 120.792 121.223 0.051 0.000 2.013 336 L HA -0.220 4.132 4.340 0.021 0.000 0.212 336 L C 2.163 179.057 176.870 0.040 0.000 1.073 336 L CA 1.393 56.255 54.840 0.035 0.000 0.753 336 L CB -0.315 41.768 42.059 0.041 0.000 0.890 336 L HN 0.272 nan 8.230 nan 0.000 0.432 337 F N -0.161 119.748 119.950 -0.069 0.000 2.069 337 F HA -0.264 4.275 4.527 0.021 0.000 0.298 337 F C 2.254 177.968 175.800 -0.144 0.000 1.113 337 F CA 1.989 59.928 58.000 -0.102 0.000 1.214 337 F CB -0.426 38.521 39.000 -0.088 0.000 0.978 337 F HN -0.220 nan 8.300 nan 0.000 0.474 338 V N 2.187 122.127 119.914 0.044 0.000 2.233 338 V HA -0.403 3.730 4.120 0.021 0.000 0.247 338 V C 2.222 178.229 176.094 -0.144 0.000 1.050 338 V CA 2.435 64.694 62.300 -0.069 0.000 1.010 338 V CB -1.175 30.665 31.823 0.028 0.000 0.637 338 V HN 0.554 nan 8.190 nan 0.000 0.444 339 N N -0.241 118.410 118.700 -0.082 0.000 2.309 339 N HA -0.153 4.600 4.740 0.021 0.000 0.182 339 N C 1.643 177.080 175.510 -0.121 0.000 1.018 339 N CA 1.764 54.765 53.050 -0.081 0.000 0.876 339 N CB -0.552 37.911 38.487 -0.041 0.000 0.972 339 N HN 0.459 nan 8.380 nan 0.000 0.434 340 T N 2.079 116.538 114.554 -0.157 0.000 2.788 340 T HA 0.013 4.375 4.350 0.021 0.000 0.268 340 T C 2.169 176.724 174.700 -0.242 0.000 1.044 340 T CA 0.613 62.608 62.100 -0.175 0.000 1.139 340 T CB -0.173 68.588 68.868 -0.178 0.000 0.867 340 T HN 0.124 nan 8.240 nan 0.000 0.454 341 L N 0.790 121.789 121.223 -0.373 0.000 2.017 341 L HA -0.155 4.198 4.340 0.021 0.000 0.208 341 L C 2.929 179.651 176.870 -0.246 0.000 1.073 341 L CA 1.435 56.021 54.840 -0.422 0.000 0.745 341 L CB -0.577 41.060 42.059 -0.704 0.000 0.894 341 L HN 0.286 nan 8.230 nan 0.000 0.432 342 Q N -0.409 119.283 119.800 -0.180 0.000 2.234 342 Q HA -0.245 4.108 4.340 0.021 0.000 0.206 342 Q C 1.970 177.924 176.000 -0.078 0.000 0.980 342 Q CA 1.495 57.243 55.803 -0.092 0.000 0.869 342 Q CB -0.041 28.664 28.738 -0.055 0.000 0.912 342 Q HN 0.607 nan 8.270 nan 0.000 0.436 343 E N 0.124 120.267 120.200 -0.095 0.000 2.075 343 E HA -0.056 4.307 4.350 0.021 0.000 0.190 343 E C 1.729 178.282 176.600 -0.079 0.000 0.969 343 E CA 0.263 56.619 56.400 -0.073 0.000 0.815 343 E CB 0.203 29.861 29.700 -0.070 0.000 0.776 343 E HN 0.023 nan 8.360 nan 0.000 0.457 344 K N 0.025 120.359 120.400 -0.111 0.000 2.442 344 K HA -0.078 4.255 4.320 0.021 0.000 0.199 344 K C 0.899 177.447 176.600 -0.088 0.000 1.044 344 K CA 0.981 57.203 56.287 -0.108 0.000 0.941 344 K CB -0.005 32.402 32.500 -0.154 0.000 0.759 344 K HN 0.363 nan 8.250 nan 0.000 0.472 345 G N 0.389 109.142 108.800 -0.078 0.000 2.215 345 G HA2 -0.186 3.787 3.960 0.021 0.000 0.198 345 G HA3 -0.186 3.787 3.960 0.021 0.000 0.198 345 G C 0.053 174.928 174.900 -0.041 0.000 1.047 345 G CA 0.046 45.117 45.100 -0.049 0.000 0.747 345 G HN 0.478 nan 8.290 nan 0.000 0.495 346 A N 0.072 122.858 122.820 -0.057 0.000 2.354 346 A HA 0.671 5.004 4.320 0.021 0.000 0.269 346 A C 0.621 178.235 177.584 0.050 0.000 1.109 346 A CA -0.072 51.955 52.037 -0.017 0.000 0.800 346 A CB 0.560 19.513 19.000 -0.078 0.000 1.045 346 A HN 0.623 nan 8.150 nan 0.000 0.489 347 N N 1.805 120.559 118.700 0.090 0.000 2.976 347 N HA 0.307 5.059 4.740 0.021 0.000 0.255 347 N C -0.780 174.817 175.510 0.145 0.000 1.312 347 N CA -0.120 52.987 53.050 0.095 0.000 0.897 347 N CB 0.097 38.623 38.487 0.066 0.000 1.184 347 N HN 0.754 nan 8.380 nan 0.000 0.497 348 R N 1.695 122.314 120.500 0.198 0.000 3.971 348 R HA -0.012 4.340 4.340 0.021 0.000 0.243 348 R C -2.053 174.421 176.300 0.289 0.000 1.054 348 R CA -0.611 55.616 56.100 0.212 0.000 1.243 348 R CB 0.502 30.937 30.300 0.225 0.000 1.244 348 R HN 0.304 nan 8.270 nan 0.000 0.547 349 D N 3.469 123.977 120.400 0.180 0.000 2.346 349 D HA 0.105 4.757 4.640 0.021 0.000 0.260 349 D C -0.102 176.317 176.300 0.197 0.000 1.252 349 D CA 0.169 54.287 54.000 0.197 0.000 0.895 349 D CB 0.383 41.278 40.800 0.158 0.000 1.097 349 D HN 0.381 nan 8.370 nan 0.000 0.489 350 F N 2.017 121.969 119.950 0.003 0.000 2.641 350 F HA 0.131 4.670 4.527 0.021 0.000 0.302 350 F C 2.206 177.727 175.800 -0.466 0.000 1.098 350 F CA -0.227 57.614 58.000 -0.266 0.000 1.318 350 F CB 0.133 39.023 39.000 -0.183 0.000 1.035 350 F HN 0.338 nan 8.300 nan 0.000 0.551 351 S N 0.698 116.390 115.700 -0.013 0.000 2.387 351 S HA -0.281 4.202 4.470 0.021 0.000 0.230 351 S C 1.996 176.565 174.600 -0.052 0.000 1.035 351 S CA 1.862 60.059 58.200 -0.004 0.000 1.014 351 S CB -0.812 62.437 63.200 0.083 0.000 0.836 351 S HN 0.637 nan 8.310 nan 0.000 0.466 352 F N 1.554 121.551 119.950 0.079 0.000 2.287 352 F HA -0.120 4.419 4.527 0.021 0.000 0.301 352 F C 1.682 177.534 175.800 0.086 0.000 1.069 352 F CA 0.407 58.452 58.000 0.074 0.000 1.372 352 F CB -0.862 38.169 39.000 0.052 0.000 1.056 352 F HN 0.092 nan 8.300 nan 0.000 0.523 353 I N 1.442 121.694 120.570 -0.530 0.000 2.163 353 I HA -0.271 3.912 4.170 0.021 0.000 0.243 353 I C 2.564 178.660 176.117 -0.034 0.000 1.085 353 I CA 1.268 62.424 61.300 -0.240 0.000 1.347 353 I CB -1.060 36.814 38.000 -0.210 0.000 1.044 353 I HN 0.226 nan 8.210 nan 0.000 0.408 354 I N 0.914 121.473 120.570 -0.018 0.000 2.264 354 I HA -0.242 3.940 4.170 0.021 0.000 0.248 354 I C 2.312 178.464 176.117 0.057 0.000 1.111 354 I CA 1.280 62.596 61.300 0.028 0.000 1.382 354 I CB -1.336 36.683 38.000 0.032 0.000 1.060 354 I HN 0.244 nan 8.210 nan 0.000 0.418 355 K N 1.015 121.464 120.400 0.082 0.000 2.211 355 K HA -0.044 4.289 4.320 0.021 0.000 0.203 355 K C 0.867 177.536 176.600 0.114 0.000 1.050 355 K CA 0.445 56.795 56.287 0.105 0.000 0.945 355 K CB -0.246 32.337 32.500 0.138 0.000 0.732 355 K HN 0.554 nan 8.250 nan 0.000 0.451 356 Q N 1.289 121.161 119.800 0.119 0.000 2.306 356 Q HA 0.156 4.509 4.340 0.021 0.000 0.241 356 Q C -0.160 175.900 176.000 0.100 0.000 0.948 356 Q CA -0.315 55.560 55.803 0.120 0.000 0.886 356 Q CB 0.783 29.602 28.738 0.135 0.000 1.227 356 Q HN 0.096 nan 8.270 nan 0.000 0.457 357 N N 0.184 118.952 118.700 0.114 0.000 2.459 357 N HA 0.609 5.362 4.740 0.021 0.000 0.288 357 N C 0.108 175.674 175.510 0.094 0.000 1.186 357 N CA 0.128 53.251 53.050 0.120 0.000 0.917 357 N CB 1.544 40.127 38.487 0.160 0.000 1.219 357 N HN 0.824 nan 8.380 nan 0.000 0.525 358 G N -0.095 108.776 108.800 0.118 0.000 2.725 358 G HA2 -0.253 3.719 3.960 0.021 0.000 0.220 358 G HA3 -0.253 3.719 3.960 0.021 0.000 0.220 358 G C 0.606 175.455 174.900 -0.084 0.000 1.357 358 G CA -0.021 45.106 45.100 0.046 0.000 0.866 358 G HN 0.500 nan 8.290 nan 0.000 0.548 359 M N -0.535 118.868 119.600 -0.328 0.000 2.319 359 M HA 0.211 4.703 4.480 0.021 0.000 0.265 359 M C 0.451 176.418 176.300 -0.556 0.000 1.068 359 M CA 1.233 56.224 55.300 -0.514 0.000 1.118 359 M CB -0.056 32.038 32.600 -0.843 0.000 1.395 359 M HN 0.279 nan 8.290 nan 0.000 0.435 360 F N 0.036 119.913 119.950 -0.122 0.000 2.483 360 F HA 0.534 5.074 4.527 0.021 0.000 0.329 360 F C 0.495 176.193 175.800 -0.170 0.000 1.064 360 F CA -1.227 56.675 58.000 -0.163 0.000 0.986 360 F CB 1.411 40.277 39.000 -0.223 0.000 1.218 360 F HN -0.092 nan 8.300 nan 0.000 0.484 361 S N 0.126 115.844 115.700 0.029 0.000 2.567 361 S HA 0.643 5.126 4.470 0.021 0.000 0.270 361 S C -1.757 172.811 174.600 -0.053 0.000 1.152 361 S CA -0.924 57.252 58.200 -0.041 0.000 0.835 361 S CB 1.101 64.329 63.200 0.045 0.000 1.115 361 S HN 0.230 nan 8.310 nan 0.000 0.459 362 F N 2.957 122.956 119.950 0.082 0.000 2.391 362 F HA 0.433 4.973 4.527 0.022 0.000 0.359 362 F C 2.012 177.944 175.800 0.220 0.000 1.122 362 F CA -0.926 57.116 58.000 0.071 0.000 1.120 362 F CB 1.406 40.355 39.000 -0.084 0.000 1.142 362 F HN 0.874 nan 8.300 nan 0.000 0.483 363 S N 1.795 117.754 115.700 0.431 0.000 2.400 363 S HA 0.003 4.485 4.470 0.021 0.000 0.232 363 S C 1.686 176.550 174.600 0.441 0.000 1.025 363 S CA 0.874 59.351 58.200 0.461 0.000 0.993 363 S CB -0.595 62.852 63.200 0.412 0.000 0.808 363 S HN 1.329 nan 8.310 nan 0.000 0.478 364 G N 0.130 109.119 108.800 0.315 0.000 2.134 364 G HA2 -0.136 3.836 3.960 0.021 0.000 0.209 364 G HA3 -0.136 3.836 3.960 0.021 0.000 0.209 364 G C -0.330 174.669 174.900 0.164 0.000 0.993 364 G CA -0.041 45.180 45.100 0.202 0.000 0.669 364 G HN 0.420 nan 8.290 nan 0.000 0.519 365 L N 1.995 123.331 121.223 0.188 0.000 2.350 365 L HA 0.649 5.002 4.340 0.021 0.000 0.275 365 L C 1.519 178.443 176.870 0.089 0.000 1.099 365 L CA 0.039 54.972 54.840 0.156 0.000 0.808 365 L CB 1.108 43.278 42.059 0.184 0.000 1.149 365 L HN 0.434 nan 8.230 nan 0.000 0.442 366 T N -0.886 113.710 114.554 0.071 0.000 2.899 366 T HA 0.184 4.547 4.350 0.021 0.000 0.295 366 T C 1.126 175.848 174.700 0.038 0.000 1.033 366 T CA -0.394 61.729 62.100 0.038 0.000 1.084 366 T CB 0.423 69.312 68.868 0.034 0.000 0.979 366 T HN 0.723 nan 8.240 nan 0.000 0.532 367 K N 0.867 121.278 120.400 0.017 0.000 2.281 367 K HA -0.192 4.140 4.320 0.021 0.000 0.203 367 K C 1.847 178.461 176.600 0.024 0.000 1.046 367 K CA 1.625 57.922 56.287 0.018 0.000 0.938 367 K CB -0.101 32.401 32.500 0.004 0.000 0.737 367 K HN 0.785 nan 8.250 nan 0.000 0.458 368 E N 1.120 121.337 120.200 0.028 0.000 2.051 368 E HA -0.142 4.220 4.350 0.021 0.000 0.189 368 E C 2.198 178.828 176.600 0.049 0.000 0.979 368 E CA 0.883 57.303 56.400 0.032 0.000 0.803 368 E CB 0.126 29.844 29.700 0.030 0.000 0.761 368 E HN 0.401 nan 8.360 nan 0.000 0.451 369 Q N 0.016 119.853 119.800 0.062 0.000 2.061 369 Q HA -0.173 4.179 4.340 0.021 0.000 0.204 369 Q C 2.455 178.508 176.000 0.089 0.000 0.984 369 Q CA 2.035 57.888 55.803 0.084 0.000 0.846 369 Q CB -0.228 28.566 28.738 0.094 0.000 0.902 369 Q HN 0.364 nan 8.270 nan 0.000 0.421 370 V N -1.020 118.941 119.914 0.078 0.000 2.568 370 V HA -0.210 3.923 4.120 0.021 0.000 0.253 370 V C 1.952 178.070 176.094 0.040 0.000 1.072 370 V CA 1.507 63.850 62.300 0.071 0.000 1.084 370 V CB -0.499 31.364 31.823 0.067 0.000 0.676 370 V HN 0.255 nan 8.190 nan 0.000 0.469 371 L N 1.606 122.848 121.223 0.032 0.000 2.095 371 L HA 0.031 4.384 4.340 0.021 0.000 0.204 371 L C 2.891 179.776 176.870 0.026 0.000 1.080 371 L CA 2.329 57.173 54.840 0.006 0.000 0.759 371 L CB -0.634 41.428 42.059 0.006 0.000 0.914 371 L HN 0.549 nan 8.230 nan 0.000 0.439 372 R N -1.230 119.313 120.500 0.071 0.000 2.148 372 R HA -0.111 4.242 4.340 0.021 0.000 0.223 372 R C 2.005 178.442 176.300 0.229 0.000 1.088 372 R CA 1.226 57.392 56.100 0.110 0.000 0.985 372 R CB -0.859 29.521 30.300 0.134 0.000 0.880 372 R HN 0.268 nan 8.270 nan 0.000 0.451 373 L N 1.660 123.029 121.223 0.243 0.000 2.056 373 L HA -0.065 4.288 4.340 0.021 0.000 0.207 373 L C 2.734 179.773 176.870 0.281 0.000 1.078 373 L CA 1.729 56.776 54.840 0.346 0.000 0.749 373 L CB -0.621 41.539 42.059 0.168 0.000 0.901 373 L HN 0.261 nan 8.230 nan 0.000 0.433 374 R N -0.432 120.111 120.500 0.071 0.000 2.055 374 R HA -0.172 4.180 4.340 0.021 0.000 0.228 374 R C 2.218 178.491 176.300 -0.045 0.000 1.143 374 R CA 1.639 57.674 56.100 -0.109 0.000 0.945 374 R CB -0.515 29.544 30.300 -0.402 0.000 0.841 374 R HN 0.503 nan 8.270 nan 0.000 0.429 375 E N 0.235 120.404 120.200 -0.051 0.000 2.118 375 E HA -0.240 4.123 4.350 0.021 0.000 0.195 375 E C 1.314 177.858 176.600 -0.093 0.000 0.992 375 E CA 1.606 57.975 56.400 -0.052 0.000 0.804 375 E CB 0.087 29.761 29.700 -0.043 0.000 0.741 375 E HN 0.512 nan 8.360 nan 0.000 0.458 376 E N -2.126 117.977 120.200 -0.160 0.000 2.489 376 E HA 0.046 4.408 4.350 0.021 0.000 0.204 376 E C 0.270 176.352 176.600 -0.863 0.000 1.006 376 E CA -0.093 56.003 56.400 -0.507 0.000 0.936 376 E CB 0.400 29.709 29.700 -0.652 0.000 1.002 376 E HN 0.231 nan 8.360 nan 0.000 0.488 377 F N -1.572 118.406 119.950 0.048 0.000 2.925 377 F HA 0.330 4.869 4.527 0.021 0.000 0.359 377 F C 1.094 176.961 175.800 0.111 0.000 1.038 377 F CA 0.140 58.181 58.000 0.067 0.000 1.130 377 F CB 1.457 40.495 39.000 0.063 0.000 1.093 377 F HN 0.039 nan 8.300 nan 0.000 0.561 378 G N 1.862 110.831 108.800 0.283 0.000 2.198 378 G HA2 -0.208 3.765 3.960 0.021 0.000 0.257 378 G HA3 -0.208 3.765 3.960 0.021 0.000 0.257 378 G C -0.415 174.788 174.900 0.506 0.000 1.042 378 G CA 0.180 45.512 45.100 0.387 0.000 0.791 378 G HN 0.191 nan 8.290 nan 0.000 0.502 379 V N 0.729 120.893 119.914 0.417 0.000 2.370 379 V HA 0.567 4.700 4.120 0.021 0.000 0.283 379 V C -0.257 176.076 176.094 0.398 0.000 1.023 379 V CA -1.125 61.412 62.300 0.394 0.000 0.857 379 V CB 1.080 33.049 31.823 0.243 0.000 0.985 379 V HN 0.228 nan 8.190 nan 0.000 0.443 380 Y N 3.146 123.542 120.300 0.159 0.000 2.328 380 Y HA 0.772 5.335 4.550 0.022 0.000 0.337 380 Y C 0.441 176.379 175.900 0.064 0.000 1.008 380 Y CA -0.722 57.447 58.100 0.116 0.000 1.129 380 Y CB 1.729 40.259 38.460 0.117 0.000 1.185 380 Y HN 0.754 nan 8.280 nan 0.000 0.476 381 A N 2.191 125.104 122.820 0.154 0.000 2.515 381 A HA 0.799 5.131 4.320 0.021 0.000 0.296 381 A C -1.174 176.469 177.584 0.098 0.000 1.094 381 A CA -0.838 51.273 52.037 0.123 0.000 0.718 381 A CB 0.844 19.918 19.000 0.124 0.000 1.307 381 A HN 0.436 nan 8.150 nan 0.000 0.408 382 V N 1.425 121.397 119.914 0.096 0.000 2.811 382 V HA 0.306 4.438 4.120 0.021 0.000 0.302 382 V C 1.912 178.055 176.094 0.081 0.000 1.063 382 V CA 0.630 62.978 62.300 0.079 0.000 1.088 382 V CB 0.831 32.694 31.823 0.068 0.000 0.982 382 V HN 1.336 nan 8.190 nan 0.000 0.485 383 A N 3.387 126.241 122.820 0.056 0.000 1.958 383 A HA -0.180 4.152 4.320 0.021 0.000 0.221 383 A C 2.136 179.746 177.584 0.042 0.000 1.178 383 A CA 2.286 54.347 52.037 0.040 0.000 0.642 383 A CB -0.794 18.220 19.000 0.023 0.000 0.816 383 A HN 1.147 nan 8.150 nan 0.000 0.453 384 S N -1.283 114.459 115.700 0.071 0.000 2.653 384 S HA 0.320 4.803 4.470 0.021 0.000 0.233 384 S C 1.410 176.048 174.600 0.063 0.000 0.970 384 S CA 0.944 59.173 58.200 0.048 0.000 0.947 384 S CB -0.892 62.428 63.200 0.201 0.000 0.771 384 S HN 1.965 nan 8.310 nan 0.000 0.538 385 G N 1.480 110.356 108.800 0.127 0.000 2.168 385 G HA2 -0.349 3.624 3.960 0.021 0.000 0.257 385 G HA3 -0.349 3.624 3.960 0.021 0.000 0.257 385 G C 0.093 175.203 174.900 0.350 0.000 0.997 385 G CA 0.288 45.498 45.100 0.183 0.000 0.708 385 G HN 0.704 nan 8.290 nan 0.000 0.520 386 R N -0.277 120.459 120.500 0.393 0.000 2.438 386 R HA 0.513 4.866 4.340 0.021 0.000 0.287 386 R C -0.625 175.768 176.300 0.156 0.000 1.077 386 R CA -0.216 56.056 56.100 0.286 0.000 1.034 386 R CB 0.907 31.254 30.300 0.078 0.000 0.993 386 R HN 0.136 nan 8.270 nan 0.000 0.459 387 V N 4.983 124.968 119.914 0.120 0.000 2.531 387 V HA 0.151 4.284 4.120 0.021 0.000 0.301 387 V C -0.769 175.381 176.094 0.093 0.000 1.034 387 V CA -0.965 61.381 62.300 0.076 0.000 0.865 387 V CB 1.891 33.713 31.823 -0.003 0.000 0.995 387 V HN 0.765 nan 8.190 nan 0.000 0.424 388 N N 4.938 123.706 118.700 0.113 0.000 2.402 388 N HA 0.131 4.884 4.740 0.021 0.000 0.252 388 N C 0.836 176.298 175.510 -0.081 0.000 1.118 388 N CA 0.128 53.228 53.050 0.083 0.000 0.945 388 N CB 1.651 40.204 38.487 0.110 0.000 1.147 388 N HN 0.426 nan 8.380 nan 0.000 0.495 389 V N 3.344 123.175 119.914 -0.139 0.000 2.469 389 V HA -0.212 3.921 4.120 0.021 0.000 0.251 389 V C 2.051 178.062 176.094 -0.137 0.000 1.064 389 V CA 2.121 64.320 62.300 -0.168 0.000 1.066 389 V CB -0.822 30.911 31.823 -0.150 0.000 0.667 389 V HN 0.773 nan 8.190 nan 0.000 0.461 390 A N 0.125 122.850 122.820 -0.158 0.000 2.239 390 A HA 0.197 4.529 4.320 0.021 0.000 0.209 390 A C 2.024 179.456 177.584 -0.253 0.000 1.171 390 A CA 1.050 52.953 52.037 -0.223 0.000 0.768 390 A CB -0.509 18.347 19.000 -0.239 0.000 0.790 390 A HN 0.542 nan 8.150 nan 0.000 0.478 391 G N -1.138 107.565 108.800 -0.162 0.000 3.126 391 G HA2 0.371 4.344 3.960 0.021 0.000 0.224 391 G HA3 0.371 4.344 3.960 0.021 0.000 0.224 391 G C 0.410 175.260 174.900 -0.084 0.000 1.142 391 G CA -0.353 44.668 45.100 -0.132 0.000 0.759 391 G HN 0.418 nan 8.290 nan 0.000 0.550 392 M N 2.231 121.784 119.600 -0.079 0.000 2.157 392 M HA 0.363 4.856 4.480 0.021 0.000 0.354 392 M C 0.081 176.363 176.300 -0.029 0.000 1.170 392 M CA -0.316 54.969 55.300 -0.024 0.000 1.060 392 M CB 1.695 34.299 32.600 0.007 0.000 1.615 392 M HN 0.097 nan 8.290 nan 0.000 0.460 393 T N -0.629 113.921 114.554 -0.008 0.000 2.942 393 T HA 0.532 4.895 4.350 0.021 0.000 0.289 393 T C -2.465 172.239 174.700 0.007 0.000 1.044 393 T CA -1.933 60.161 62.100 -0.010 0.000 1.023 393 T CB 1.887 70.748 68.868 -0.013 0.000 1.123 393 T HN 0.273 nan 8.240 nan 0.000 0.512 394 P HA 0.003 nan 4.420 nan 0.000 0.220 394 P C 0.906 178.210 177.300 0.006 0.000 1.148 394 P CA 0.758 63.862 63.100 0.006 0.000 0.803 394 P CB 0.075 31.777 31.700 0.003 0.000 0.782 395 D N -0.359 120.045 120.400 0.007 0.000 2.117 395 D HA -0.121 4.532 4.640 0.021 0.000 0.198 395 D C 1.321 177.629 176.300 0.014 0.000 0.982 395 D CA 1.309 55.314 54.000 0.009 0.000 0.828 395 D CB -0.575 40.230 40.800 0.009 0.000 0.967 395 D HN 0.346 nan 8.370 nan 0.000 0.464 396 N N 0.093 118.806 118.700 0.021 0.000 2.236 396 N HA -0.025 4.727 4.740 0.021 0.000 0.196 396 N C 1.458 176.989 175.510 0.035 0.000 1.114 396 N CA 0.040 53.110 53.050 0.033 0.000 0.859 396 N CB -0.170 38.344 38.487 0.047 0.000 0.982 396 N HN -0.031 nan 8.380 nan 0.000 0.493 397 M N 0.825 120.442 119.600 0.029 0.000 2.213 397 M HA 0.137 4.630 4.480 0.021 0.000 0.263 397 M C 1.810 178.100 176.300 -0.018 0.000 1.062 397 M CA 1.243 56.561 55.300 0.030 0.000 1.105 397 M CB -0.465 32.150 32.600 0.025 0.000 1.385 397 M HN 0.280 nan 8.290 nan 0.000 0.417 398 A N 0.983 123.790 122.820 -0.021 0.000 1.855 398 A HA -0.041 4.292 4.320 0.021 0.000 0.215 398 A C -0.224 177.335 177.584 -0.042 0.000 1.191 398 A CA 1.611 53.624 52.037 -0.040 0.000 0.613 398 A CB -2.254 16.731 19.000 -0.025 0.000 0.829 398 A HN 0.514 nan 8.150 nan 0.000 0.442 399 P HA -0.085 nan 4.420 nan 0.000 0.222 399 P C 1.810 179.097 177.300 -0.023 0.000 1.153 399 P CA 0.682 63.778 63.100 -0.006 0.000 0.798 399 P CB -0.080 31.638 31.700 0.029 0.000 0.796 400 L N 0.316 121.536 121.223 -0.005 0.000 1.943 400 L HA -0.186 4.167 4.340 0.021 0.000 0.215 400 L C 2.486 179.306 176.870 -0.083 0.000 1.074 400 L CA 2.116 56.962 54.840 0.011 0.000 0.759 400 L CB -1.018 41.091 42.059 0.083 0.000 0.888 400 L HN 0.012 nan 8.230 nan 0.000 0.433 401 C N -0.135 119.068 119.300 -0.161 0.000 2.403 401 C HA -0.201 4.272 4.460 0.021 0.000 0.282 401 C C 2.547 177.386 174.990 -0.251 0.000 1.297 401 C CA 1.075 59.901 59.018 -0.320 0.000 1.785 401 C CB -1.183 26.318 27.740 -0.400 0.000 1.963 401 C HN 0.600 nan 8.230 nan 0.000 0.507 402 E N 0.863 120.955 120.200 -0.179 0.000 2.015 402 E HA -0.154 4.208 4.350 0.021 0.000 0.191 402 E C 2.351 178.806 176.600 -0.243 0.000 0.991 402 E CA 1.220 57.522 56.400 -0.163 0.000 0.802 402 E CB -0.209 29.431 29.700 -0.100 0.000 0.759 402 E HN 0.571 nan 8.360 nan 0.000 0.447 403 A N 1.325 123.961 122.820 -0.306 0.000 1.865 403 A HA -0.223 4.109 4.320 0.021 0.000 0.217 403 A C 2.220 179.478 177.584 -0.542 0.000 1.191 403 A CA 1.581 53.224 52.037 -0.657 0.000 0.623 403 A CB -0.869 17.798 19.000 -0.555 0.000 0.826 403 A HN 0.362 nan 8.150 nan 0.000 0.444 404 I N -0.542 119.856 120.570 -0.287 0.000 2.118 404 I HA -0.284 3.898 4.170 0.021 0.000 0.241 404 I C 2.413 178.438 176.117 -0.154 0.000 1.070 404 I CA 1.648 62.848 61.300 -0.166 0.000 1.327 404 I CB -0.359 37.569 38.000 -0.122 0.000 1.034 404 I HN 0.191 nan 8.210 nan 0.000 0.405 405 V N 0.996 120.797 119.914 -0.189 0.000 2.343 405 V HA -0.207 3.925 4.120 0.021 0.000 0.247 405 V C 1.642 177.678 176.094 -0.096 0.000 1.051 405 V CA 1.276 63.500 62.300 -0.128 0.000 1.036 405 V CB -0.980 30.759 31.823 -0.139 0.000 0.654 405 V HN 0.471 nan 8.190 nan 0.000 0.451 409 L N 0.000 121.251 121.223 0.046 0.000 2.949 409 L HA 0.000 4.353 4.340 0.021 0.000 0.249 409 L CA 0.000 54.890 54.840 0.084 0.000 0.813 409 L CB 0.000 42.121 42.059 0.103 0.000 0.961 409 L HN 0.000 nan 8.230 nan 0.000 0.502