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 1ncb_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPKF MSTSVGDRVT ITcKASQDVS TAVVWYQQKP GQSPKLLIYW DATA SEQUENCE ASTRHIGVPD RFAGSGSGTD YTLTISSVQA EDLALYYcQQ HYSPPWTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.309 176.300 0.015 0.000 2.045 1 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 1 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 2 I N 1.362 121.949 120.570 0.028 0.000 2.371 2 I HA 0.248 4.418 4.170 -0.000 0.000 0.290 2 I C 0.133 176.268 176.117 0.029 0.000 1.028 2 I CA -0.727 60.595 61.300 0.037 0.000 1.345 2 I CB 1.133 39.167 38.000 0.057 0.000 1.407 2 I HN 0.045 nan 8.210 nan 0.000 0.501 3 V N 7.912 127.844 119.914 0.030 0.000 2.432 3 V HA 0.215 4.335 4.120 -0.000 0.000 0.271 3 V C 0.428 176.543 176.094 0.035 0.000 1.046 3 V CA -0.339 61.981 62.300 0.034 0.000 0.945 3 V CB 1.041 32.884 31.823 0.034 0.000 0.992 3 V HN 0.550 nan 8.190 nan 0.000 0.471 4 M N 4.859 124.482 119.600 0.037 0.000 2.209 4 M HA 0.458 4.937 4.480 -0.000 0.000 0.355 4 M C -0.053 176.282 176.300 0.059 0.000 1.171 4 M CA -0.174 55.145 55.300 0.033 0.000 1.069 4 M CB 1.145 33.747 32.600 0.003 0.000 1.622 4 M HN 0.604 nan 8.290 nan 0.000 0.459 5 T N 2.256 116.848 114.554 0.063 0.000 2.848 5 T HA 0.626 4.976 4.350 -0.000 0.000 0.285 5 T C -0.395 174.360 174.700 0.090 0.000 0.995 5 T CA -0.892 61.253 62.100 0.075 0.000 0.970 5 T CB 2.028 70.934 68.868 0.063 0.000 0.976 5 T HN 0.532 nan 8.240 nan 0.000 0.441 6 Q N 1.581 121.443 119.800 0.104 0.000 2.333 6 Q HA 0.707 5.047 4.340 -0.000 0.000 0.267 6 Q C -0.854 175.211 176.000 0.108 0.000 1.012 6 Q CA -0.850 55.028 55.803 0.126 0.000 0.824 6 Q CB 2.096 30.924 28.738 0.150 0.000 1.290 6 Q HN 0.911 nan 8.270 nan 0.000 0.449 7 S N 1.309 117.072 115.700 0.105 0.000 2.546 7 S HA 0.691 5.161 4.470 -0.000 0.000 0.272 7 S C -2.699 171.952 174.600 0.085 0.000 1.140 7 S CA -1.263 56.990 58.200 0.088 0.000 0.920 7 S CB 1.289 64.532 63.200 0.071 0.000 1.083 7 S HN 0.318 nan 8.310 nan 0.000 0.476 8 P HA 0.370 nan 4.420 nan 0.000 0.277 8 P C 0.277 177.642 177.300 0.109 0.000 1.276 8 P CA -0.762 62.395 63.100 0.094 0.000 0.788 8 P CB 0.442 32.204 31.700 0.103 0.000 1.114 9 K N -0.747 119.727 120.400 0.124 0.000 2.374 9 K HA 0.239 4.559 4.320 -0.000 0.000 0.196 9 K C -0.307 176.414 176.600 0.203 0.000 1.023 9 K CA 0.048 56.413 56.287 0.131 0.000 1.103 9 K CB 0.003 32.566 32.500 0.106 0.000 0.848 9 K HN 0.346 nan 8.250 nan 0.000 0.528 10 F N 1.277 121.248 119.950 0.036 0.000 2.591 10 F HA 0.542 5.069 4.527 -0.000 0.000 0.309 10 F C -1.642 174.184 175.800 0.045 0.000 1.098 10 F CA -1.006 57.018 58.000 0.040 0.000 0.937 10 F CB 1.979 40.997 39.000 0.030 0.000 1.250 10 F HN -0.220 nan 8.300 nan 0.000 0.447 11 M N 4.364 123.652 119.600 -0.521 0.000 2.433 11 M HA 0.421 4.901 4.480 -0.000 0.000 0.290 11 M C -1.429 174.574 176.300 -0.496 0.000 1.173 11 M CA -0.537 54.551 55.300 -0.353 0.000 0.905 11 M CB 2.692 35.192 32.600 -0.168 0.000 1.692 11 M HN 0.733 nan 8.290 nan 0.000 0.462 12 S N 1.164 116.696 115.700 -0.280 0.000 2.614 12 S HA 0.829 5.299 4.470 -0.000 0.000 0.288 12 S C -0.781 173.763 174.600 -0.092 0.000 1.137 12 S CA -0.609 57.475 58.200 -0.194 0.000 0.992 12 S CB 2.145 65.292 63.200 -0.087 0.000 1.026 12 S HN 0.632 nan 8.310 nan 0.000 0.486 13 T N 1.962 116.465 114.554 -0.085 0.000 2.901 13 T HA 0.663 5.013 4.350 -0.000 0.000 0.293 13 T C 0.014 174.679 174.700 -0.059 0.000 1.084 13 T CA -0.509 61.549 62.100 -0.070 0.000 1.008 13 T CB 1.907 70.721 68.868 -0.092 0.000 1.170 13 T HN 0.634 nan 8.240 nan 0.000 0.509 14 S N 0.294 115.961 115.700 -0.055 0.000 2.686 14 S HA 0.547 5.017 4.470 -0.000 0.000 0.270 14 S C 0.052 174.612 174.600 -0.066 0.000 1.194 14 S CA -0.610 57.555 58.200 -0.058 0.000 0.990 14 S CB 0.981 64.153 63.200 -0.047 0.000 1.029 14 S HN 0.483 nan 8.310 nan 0.000 0.560 15 V N 1.295 121.168 119.914 -0.067 0.000 2.715 15 V HA 0.445 4.565 4.120 -0.000 0.000 0.299 15 V C 1.341 177.398 176.094 -0.062 0.000 1.054 15 V CA 1.497 63.758 62.300 -0.064 0.000 1.077 15 V CB 0.489 32.275 31.823 -0.061 0.000 0.972 15 V HN 1.215 nan 8.190 nan 0.000 0.484 16 G N 3.357 112.116 108.800 -0.068 0.000 2.184 16 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.264 16 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.264 16 G C 0.274 175.129 174.900 -0.075 0.000 0.975 16 G CA 0.478 45.537 45.100 -0.068 0.000 0.642 16 G HN 0.677 nan 8.290 nan 0.000 0.536 17 D N -0.688 119.664 120.400 -0.080 0.000 2.481 17 D HA 0.592 5.232 4.640 -0.000 0.000 0.283 17 D C 0.674 176.912 176.300 -0.104 0.000 1.192 17 D CA -0.420 53.532 54.000 -0.080 0.000 1.100 17 D CB 0.722 41.481 40.800 -0.068 0.000 1.166 17 D HN 0.162 nan 8.370 nan 0.000 0.584 18 R N -0.191 120.247 120.500 -0.104 0.000 2.771 18 R HA 0.596 4.936 4.340 -0.000 0.000 0.274 18 R C -1.484 174.739 176.300 -0.129 0.000 0.987 18 R CA -0.760 55.264 56.100 -0.128 0.000 0.908 18 R CB 2.465 32.697 30.300 -0.114 0.000 1.213 18 R HN 0.183 nan 8.270 nan 0.000 0.468 19 V N 0.703 120.519 119.914 -0.162 0.000 2.925 19 V HA 0.538 4.658 4.120 -0.000 0.000 0.311 19 V C -1.209 174.778 176.094 -0.178 0.000 1.104 19 V CA -0.284 61.923 62.300 -0.156 0.000 0.954 19 V CB 2.569 34.289 31.823 -0.171 0.000 1.022 19 V HN 0.760 nan 8.190 nan 0.000 0.427 20 T N 6.295 120.764 114.554 -0.143 0.000 2.847 20 T HA 0.598 4.948 4.350 -0.000 0.000 0.291 20 T C -0.766 173.865 174.700 -0.115 0.000 0.998 20 T CA -0.097 61.916 62.100 -0.145 0.000 0.967 20 T CB 0.541 69.351 68.868 -0.097 0.000 0.954 20 T HN 0.476 nan 8.240 nan 0.000 0.441 21 I N 4.387 124.858 120.570 -0.165 0.000 2.306 21 I HA 0.251 4.421 4.170 -0.000 0.000 0.288 21 I C 0.756 176.929 176.117 0.094 0.000 1.036 21 I CA -0.272 60.992 61.300 -0.060 0.000 1.221 21 I CB 1.414 39.321 38.000 -0.156 0.000 1.385 21 I HN 0.488 nan 8.210 nan 0.000 0.472 22 T N 5.130 119.776 114.554 0.153 0.000 2.884 22 T HA 0.226 4.576 4.350 -0.000 0.000 0.298 22 T C -0.335 174.561 174.700 0.326 0.000 0.998 22 T CA -0.276 61.959 62.100 0.226 0.000 1.124 22 T CB 0.957 69.902 68.868 0.128 0.000 0.931 22 T HN 0.671 nan 8.240 nan 0.000 0.531 23 c N 3.552 122.378 118.600 0.378 0.000 2.779 23 c HA 0.883 5.453 4.570 -0.000 0.000 0.314 23 c C -1.174 173.033 174.090 0.195 0.000 1.231 23 c CA -0.790 55.676 56.329 0.229 0.000 1.652 23 c CB 1.068 43.586 42.510 0.013 0.000 2.198 23 c HN 1.064 nan 8.230 nan 0.000 0.483 24 K N 3.414 123.893 120.400 0.130 0.000 2.616 24 K HA 0.666 4.986 4.320 -0.000 0.000 0.255 24 K C -0.881 175.773 176.600 0.092 0.000 0.995 24 K CA -0.143 56.217 56.287 0.122 0.000 0.860 24 K CB 1.332 33.882 32.500 0.084 0.000 1.264 24 K HN 1.067 nan 8.250 nan 0.000 0.451 25 A N 1.860 124.748 122.820 0.114 0.000 2.286 25 A HA 0.373 4.693 4.320 -0.000 0.000 0.286 25 A C 0.420 178.035 177.584 0.052 0.000 1.097 25 A CA -0.214 51.863 52.037 0.068 0.000 0.821 25 A CB 0.715 19.758 19.000 0.071 0.000 1.076 25 A HN 0.874 nan 8.150 nan 0.000 0.490 26 S N 0.097 115.819 115.700 0.036 0.000 2.582 26 S HA 0.433 4.903 4.470 -0.000 0.000 0.249 26 S C -0.096 174.516 174.600 0.020 0.000 1.072 26 S CA 0.089 58.306 58.200 0.028 0.000 1.115 26 S CB -1.084 62.132 63.200 0.028 0.000 0.790 26 S HN 1.074 nan 8.310 nan 0.000 0.459 27 Q N -1.389 118.419 119.800 0.014 0.000 2.994 27 Q HA 0.217 4.557 4.340 -0.000 0.000 0.287 27 Q C -2.176 173.808 176.000 -0.027 0.000 0.916 27 Q CA -0.958 54.844 55.803 -0.003 0.000 0.806 27 Q CB -0.403 28.336 28.738 0.000 0.000 1.711 27 Q HN 0.063 nan 8.270 nan 0.000 0.477 28 D N 0.856 121.225 120.400 -0.051 0.000 2.358 28 D HA 0.134 4.774 4.640 -0.000 0.000 0.258 28 D C -0.383 175.787 176.300 -0.217 0.000 1.223 28 D CA 0.196 54.153 54.000 -0.071 0.000 0.886 28 D CB 1.803 42.572 40.800 -0.052 0.000 1.120 28 D HN 0.449 nan 8.370 nan 0.000 0.482 29 V N 2.957 122.776 119.914 -0.158 0.000 3.319 29 V HA 0.071 4.190 4.120 -0.000 0.000 0.317 29 V C 0.562 176.510 176.094 -0.243 0.000 1.411 29 V CA 0.262 62.339 62.300 -0.371 0.000 1.112 29 V CB -0.903 30.826 31.823 -0.156 0.000 1.031 29 V HN 0.770 nan 8.190 nan 0.000 0.448 30 S N 0.847 116.523 115.700 -0.041 0.000 3.581 30 S HA -0.238 4.232 4.470 -0.000 0.000 0.354 30 S C 0.888 175.688 174.600 0.335 0.000 1.059 30 S CA 1.119 59.407 58.200 0.145 0.000 1.060 30 S CB -1.540 61.757 63.200 0.161 0.000 0.908 30 S HN 1.083 nan 8.310 nan 0.000 0.475 31 T N -2.300 112.445 114.554 0.318 0.000 6.386 31 T HA -0.284 4.066 4.350 -0.000 0.000 0.278 31 T C 0.330 175.014 174.700 -0.027 0.000 2.163 31 T CA 1.319 63.606 62.100 0.312 0.000 3.541 31 T CB -1.480 67.646 68.868 0.430 0.000 1.383 31 T HN 1.596 nan 8.240 nan 0.000 1.186 32 A N 1.180 123.862 122.820 -0.230 0.000 3.037 32 A HA 0.580 4.900 4.320 -0.000 0.000 0.272 32 A C 0.198 177.221 177.584 -0.934 0.000 1.723 32 A CA -0.067 51.510 52.037 -0.767 0.000 1.413 32 A CB 0.165 19.044 19.000 -0.201 0.000 1.112 32 A HN 0.439 nan 8.150 nan 0.000 0.606 33 V N 2.528 121.812 119.914 -1.050 0.000 2.531 33 V HA 0.362 4.481 4.120 -0.000 0.000 0.301 33 V C -0.349 175.270 176.094 -0.792 0.000 1.034 33 V CA -0.422 61.327 62.300 -0.918 0.000 0.865 33 V CB 2.068 33.199 31.823 -1.153 0.000 0.995 33 V HN 0.424 nan 8.190 nan 0.000 0.424 34 V N 4.313 123.846 119.914 -0.635 0.000 2.630 34 V HA 0.520 4.640 4.120 -0.000 0.000 0.305 34 V C -1.012 174.842 176.094 -0.399 0.000 1.046 34 V CA -0.695 61.353 62.300 -0.420 0.000 0.934 34 V CB 2.127 33.721 31.823 -0.382 0.000 1.003 34 V HN 0.907 nan 8.190 nan 0.000 0.451 35 W N 2.782 123.969 121.300 -0.189 0.000 2.471 35 W HA 0.665 5.325 4.660 -0.000 0.000 0.318 35 W C -0.841 175.628 176.519 -0.083 0.000 1.034 35 W CA -0.315 57.023 57.345 -0.012 0.000 1.224 35 W CB 1.318 30.801 29.460 0.038 0.000 1.335 35 W HN 0.457 nan 8.180 nan 0.000 0.452 36 Y N 1.212 121.733 120.300 0.368 0.000 2.534 36 Y HA 0.441 4.991 4.550 -0.000 0.000 0.329 36 Y C 0.135 176.211 175.900 0.294 0.000 1.154 36 Y CA -1.322 56.936 58.100 0.263 0.000 1.192 36 Y CB 1.513 40.094 38.460 0.200 0.000 1.275 36 Y HN 0.272 nan 8.280 nan 0.000 0.491 37 Q N 1.947 121.918 119.800 0.286 0.000 2.340 37 Q HA 0.329 4.669 4.340 -0.000 0.000 0.268 37 Q C -1.606 174.386 176.000 -0.015 0.000 1.031 37 Q CA -0.896 54.891 55.803 -0.027 0.000 0.804 37 Q CB 1.849 30.530 28.738 -0.095 0.000 1.286 37 Q HN 0.818 nan 8.270 nan 0.000 0.448 38 Q N 3.891 123.649 119.800 -0.070 0.000 2.454 38 Q HA 0.296 4.636 4.340 -0.000 0.000 0.255 38 Q C -1.349 174.612 176.000 -0.066 0.000 1.034 38 Q CA -0.613 55.189 55.803 -0.001 0.000 0.736 38 Q CB 1.105 29.916 28.738 0.122 0.000 1.210 38 Q HN 0.415 nan 8.270 nan 0.000 0.500 39 K N 4.478 124.843 120.400 -0.059 0.000 2.451 39 K HA 0.116 4.436 4.320 -0.000 0.000 0.280 39 K C -2.224 174.362 176.600 -0.023 0.000 1.020 39 K CA -1.308 54.951 56.287 -0.046 0.000 1.008 39 K CB 0.562 33.049 32.500 -0.022 0.000 0.917 39 K HN 0.419 nan 8.250 nan 0.000 0.478 40 P HA -0.096 nan 4.420 nan 0.000 0.245 40 P C -0.034 177.267 177.300 0.002 0.000 1.123 40 P CA 0.905 64.004 63.100 -0.002 0.000 0.853 40 P CB -0.173 31.527 31.700 0.001 0.000 0.786 41 G N 2.123 110.927 108.800 0.006 0.000 2.326 41 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.286 41 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.286 41 G C -0.330 174.569 174.900 -0.001 0.000 1.096 41 G CA -0.179 44.924 45.100 0.005 0.000 1.003 41 G HN 0.614 nan 8.290 nan 0.000 0.503 42 Q N -1.118 118.679 119.800 -0.005 0.000 2.857 42 Q HA 0.684 5.023 4.340 -0.000 0.000 0.319 42 Q C 0.233 176.224 176.000 -0.015 0.000 0.963 42 Q CA -0.627 55.172 55.803 -0.008 0.000 0.770 42 Q CB 1.210 29.946 28.738 -0.004 0.000 1.492 42 Q HN 0.301 nan 8.270 nan 0.000 0.493 43 S N 1.559 117.250 115.700 -0.015 0.000 2.600 43 S HA 0.293 4.763 4.470 -0.000 0.000 0.265 43 S C -2.353 172.239 174.600 -0.014 0.000 1.325 43 S CA -0.750 57.434 58.200 -0.026 0.000 1.002 43 S CB 0.125 63.315 63.200 -0.016 0.000 0.921 43 S HN 0.279 nan 8.310 nan 0.000 0.554 44 P HA 0.207 nan 4.420 nan 0.000 0.271 44 P C -0.773 176.590 177.300 0.104 0.000 1.218 44 P CA -0.203 62.922 63.100 0.041 0.000 0.780 44 P CB 0.403 32.062 31.700 -0.068 0.000 0.901 45 K N 3.042 123.531 120.400 0.149 0.000 2.413 45 K HA 0.346 4.666 4.320 -0.000 0.000 0.257 45 K C -0.756 175.922 176.600 0.131 0.000 0.946 45 K CA -0.762 55.590 56.287 0.108 0.000 0.823 45 K CB 0.823 33.350 32.500 0.046 0.000 1.109 45 K HN 0.449 nan 8.250 nan 0.000 0.427 46 L N 6.571 127.811 121.223 0.028 0.000 2.456 46 L HA 0.027 4.367 4.340 -0.000 0.000 0.277 46 L C 0.265 177.073 176.870 -0.104 0.000 1.124 46 L CA -0.200 54.503 54.840 -0.227 0.000 0.880 46 L CB 0.488 42.295 42.059 -0.421 0.000 1.192 46 L HN 0.855 nan 8.230 nan 0.000 0.463 47 L N 6.552 127.739 121.223 -0.060 0.000 2.130 47 L HA 0.306 4.646 4.340 -0.000 0.000 0.200 47 L C 0.444 177.354 176.870 0.067 0.000 1.075 47 L CA 1.373 56.207 54.840 -0.010 0.000 0.768 47 L CB 0.215 42.266 42.059 -0.013 0.000 0.933 47 L HN 0.544 nan 8.230 nan 0.000 0.451 48 I N -2.084 118.537 120.570 0.085 0.000 2.913 48 I HA 0.257 4.427 4.170 -0.000 0.000 0.302 48 I C -1.510 174.652 176.117 0.076 0.000 1.246 48 I CA -1.021 60.329 61.300 0.082 0.000 1.010 48 I CB 2.412 40.487 38.000 0.124 0.000 1.259 48 I HN 0.009 nan 8.210 nan 0.000 0.434 49 Y N 0.466 120.804 120.300 0.063 0.000 2.615 49 Y HA 0.539 5.089 4.550 -0.000 0.000 0.341 49 Y C -0.954 175.032 175.900 0.143 0.000 1.089 49 Y CA -2.242 55.856 58.100 -0.002 0.000 1.049 49 Y CB 0.405 38.896 38.460 0.051 0.000 1.296 49 Y HN 0.666 nan 8.280 nan 0.000 0.470 50 W N 1.635 122.922 121.300 -0.022 0.000 5.770 50 W HA -0.121 4.539 4.660 -0.000 0.000 0.389 50 W C 1.236 177.691 176.519 -0.106 0.000 1.469 50 W CA 2.266 59.577 57.345 -0.057 0.000 0.975 50 W CB -1.379 28.139 29.460 0.095 0.000 2.622 50 W HN 1.409 nan 8.180 nan 0.000 1.500 51 A N -3.079 119.743 122.820 0.003 0.000 1.691 51 A HA -0.448 3.871 4.320 -0.000 0.000 0.227 51 A C 1.594 179.267 177.584 0.147 0.000 0.423 51 A CA 2.466 54.575 52.037 0.119 0.000 1.102 51 A CB -1.870 17.283 19.000 0.256 0.000 1.455 51 A HN 0.790 nan 8.150 nan 0.000 0.714 52 S N -0.401 115.346 115.700 0.077 0.000 2.666 52 S HA 0.302 4.772 4.470 -0.000 0.000 0.239 52 S C 0.241 174.799 174.600 -0.070 0.000 1.031 52 S CA 0.570 58.784 58.200 0.025 0.000 1.015 52 S CB 0.683 63.907 63.200 0.039 0.000 0.981 52 S HN 0.841 nan 8.310 nan 0.000 0.547 53 T N 3.248 117.660 114.554 -0.236 0.000 2.749 53 T HA 0.302 4.652 4.350 -0.000 0.000 0.295 53 T C 0.177 174.677 174.700 -0.335 0.000 0.936 53 T CA -0.267 61.610 62.100 -0.372 0.000 1.060 53 T CB 0.699 69.147 68.868 -0.700 0.000 0.904 53 T HN 0.155 nan 8.240 nan 0.000 0.500 54 R N 2.422 122.876 120.500 -0.077 0.000 2.491 54 R HA 0.131 4.471 4.340 -0.000 0.000 0.283 54 R C 0.883 177.296 176.300 0.189 0.000 1.072 54 R CA -0.422 55.707 56.100 0.048 0.000 1.048 54 R CB 0.417 30.757 30.300 0.066 0.000 0.983 54 R HN 0.688 nan 8.270 nan 0.000 0.450 55 H N 2.045 121.217 119.070 0.168 0.000 2.598 55 H HA 0.010 4.565 4.556 -0.000 0.000 0.371 55 H C 0.027 175.425 175.328 0.118 0.000 1.468 55 H CA -0.538 55.641 56.048 0.218 0.000 1.454 55 H CB 0.811 30.665 29.762 0.155 0.000 1.579 55 H HN 0.392 nan 8.280 nan 0.000 0.611 56 I N 1.507 121.715 120.570 -0.604 0.000 2.691 56 I HA 0.053 4.223 4.170 -0.000 0.000 0.288 56 I C 0.762 176.799 176.117 -0.133 0.000 1.143 56 I CA 1.411 62.511 61.300 -0.333 0.000 1.364 56 I CB -0.839 36.917 38.000 -0.406 0.000 1.435 56 I HN 0.801 nan 8.210 nan 0.000 0.551 57 G N 4.990 113.769 108.800 -0.036 0.000 2.303 57 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.260 57 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.260 57 G C -0.220 174.706 174.900 0.043 0.000 1.106 57 G CA -0.048 45.057 45.100 0.009 0.000 0.900 57 G HN 1.512 nan 8.290 nan 0.000 0.495 58 V N -1.617 118.333 119.914 0.061 0.000 2.483 58 V HA 0.934 5.054 4.120 -0.000 0.000 0.295 58 V C -1.645 174.532 176.094 0.139 0.000 1.035 58 V CA -2.293 60.047 62.300 0.066 0.000 0.896 58 V CB 1.870 33.689 31.823 -0.006 0.000 0.986 58 V HN 0.249 nan 8.190 nan 0.000 0.447 59 P HA 0.204 nan 4.420 nan 0.000 0.276 59 P C 0.085 177.515 177.300 0.215 0.000 1.230 59 P CA 0.189 63.404 63.100 0.192 0.000 0.776 59 P CB 0.887 32.696 31.700 0.181 0.000 0.888 60 D N 2.850 123.312 120.400 0.104 0.000 2.369 60 D HA -0.260 4.380 4.640 -0.000 0.000 0.213 60 D C 1.428 177.731 176.300 0.004 0.000 0.982 60 D CA 1.025 55.060 54.000 0.059 0.000 0.931 60 D CB -0.452 40.361 40.800 0.023 0.000 0.889 60 D HN 0.487 nan 8.370 nan 0.000 0.487 61 R N -0.155 120.312 120.500 -0.055 0.000 2.328 61 R HA 0.001 4.341 4.340 -0.000 0.000 0.207 61 R C -0.294 175.758 176.300 -0.413 0.000 1.056 61 R CA 0.214 56.172 56.100 -0.237 0.000 1.016 61 R CB -0.523 29.580 30.300 -0.329 0.000 0.872 61 R HN 0.147 nan 8.270 nan 0.000 0.471 62 F N 1.836 121.746 119.950 -0.067 0.000 2.371 62 F HA 0.467 4.994 4.527 -0.000 0.000 0.363 62 F C 0.300 176.038 175.800 -0.104 0.000 1.122 62 F CA -0.856 57.081 58.000 -0.104 0.000 1.129 62 F CB 1.554 40.515 39.000 -0.066 0.000 1.173 62 F HN 0.031 nan 8.300 nan 0.000 0.489 63 A N 2.728 125.524 122.820 -0.041 0.000 2.330 63 A HA 0.816 5.136 4.320 -0.000 0.000 0.313 63 A C -0.001 177.532 177.584 -0.085 0.000 1.124 63 A CA -0.474 51.536 52.037 -0.045 0.000 0.774 63 A CB 0.770 19.732 19.000 -0.064 0.000 1.198 63 A HN 0.814 nan 8.150 nan 0.000 0.465 64 G N 0.034 108.813 108.800 -0.035 0.000 2.509 64 G HA2 0.638 4.597 3.960 -0.000 0.000 0.328 64 G HA3 0.638 4.597 3.960 -0.000 0.000 0.328 64 G C -0.362 174.586 174.900 0.080 0.000 1.194 64 G CA -0.217 44.881 45.100 -0.004 0.000 0.967 64 G HN 0.982 nan 8.290 nan 0.000 0.488 65 S N -2.255 113.542 115.700 0.161 0.000 2.688 65 S HA 0.919 5.389 4.470 -0.000 0.000 0.275 65 S C -0.203 174.545 174.600 0.246 0.000 1.175 65 S CA 0.394 58.685 58.200 0.152 0.000 0.818 65 S CB 1.533 64.773 63.200 0.067 0.000 1.157 65 S HN 2.264 nan 8.310 nan 0.000 0.482 66 G N 0.603 109.470 108.800 0.112 0.000 2.359 66 G HA2 0.439 4.398 3.960 -0.000 0.000 0.314 66 G HA3 0.439 4.398 3.960 -0.000 0.000 0.314 66 G C -0.839 173.959 174.900 -0.170 0.000 1.364 66 G CA 0.240 45.263 45.100 -0.130 0.000 0.978 66 G HN 1.699 nan 8.290 nan 0.000 0.615 67 S N -1.650 113.732 115.700 -0.531 0.000 2.757 67 S HA 0.921 5.391 4.470 -0.000 0.000 0.285 67 S C 1.462 175.805 174.600 -0.430 0.000 1.196 67 S CA 0.586 58.627 58.200 -0.265 0.000 0.856 67 S CB 1.031 64.145 63.200 -0.143 0.000 1.212 67 S HN 2.820 nan 8.310 nan 0.000 0.516 68 G N 1.602 110.321 108.800 -0.135 0.000 2.678 68 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.362 68 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.362 68 G C 0.885 175.752 174.900 -0.054 0.000 1.169 68 G CA 2.651 47.699 45.100 -0.086 0.000 0.933 68 G HN 2.151 nan 8.290 nan 0.000 0.587 69 T N -2.798 111.696 114.554 -0.100 0.000 3.132 69 T HA 0.462 4.812 4.350 -0.000 0.000 0.274 69 T C -0.036 174.618 174.700 -0.076 0.000 1.011 69 T CA 0.685 62.782 62.100 -0.005 0.000 0.899 69 T CB 0.706 69.578 68.868 0.007 0.000 1.089 69 T HN 0.415 nan 8.240 nan 0.000 0.543 70 D N 0.944 121.133 120.400 -0.352 0.000 2.620 70 D HA 0.395 5.035 4.640 -0.000 0.000 0.252 70 D C -1.451 174.542 176.300 -0.512 0.000 1.207 70 D CA -0.284 53.559 54.000 -0.263 0.000 0.884 70 D CB 1.764 42.481 40.800 -0.138 0.000 1.262 70 D HN 0.228 nan 8.370 nan 0.000 0.552 71 Y N 0.085 120.442 120.300 0.095 0.000 2.562 71 Y HA 0.538 5.088 4.550 -0.000 0.000 0.343 71 Y C 0.556 176.624 175.900 0.280 0.000 1.025 71 Y CA -0.743 57.461 58.100 0.173 0.000 1.082 71 Y CB 2.484 41.037 38.460 0.155 0.000 1.264 71 Y HN 0.082 nan 8.280 nan 0.000 0.478 72 T N 2.022 116.849 114.554 0.455 0.000 3.041 72 T HA 0.507 4.857 4.350 -0.000 0.000 0.321 72 T C -2.228 172.452 174.700 -0.033 0.000 1.184 72 T CA -0.584 61.681 62.100 0.275 0.000 1.050 72 T CB 0.842 69.770 68.868 0.099 0.000 1.159 72 T HN 0.560 nan 8.240 nan 0.000 0.469 73 L N 4.270 125.118 121.223 -0.625 0.000 2.295 73 L HA 0.796 5.136 4.340 -0.000 0.000 0.285 73 L C -0.201 176.374 176.870 -0.491 0.000 1.035 73 L CA 0.255 54.559 54.840 -0.893 0.000 0.806 73 L CB 1.717 42.730 42.059 -1.743 0.000 1.214 73 L HN 0.693 nan 8.230 nan 0.000 0.426 74 T N 6.322 120.676 114.554 -0.333 0.000 2.824 74 T HA 0.632 4.982 4.350 -0.000 0.000 0.280 74 T C -0.312 174.210 174.700 -0.296 0.000 0.995 74 T CA -0.134 61.807 62.100 -0.264 0.000 1.009 74 T CB 0.846 69.606 68.868 -0.181 0.000 0.955 74 T HN 0.454 nan 8.240 nan 0.000 0.452 75 I N 2.356 122.727 120.570 -0.330 0.000 2.465 75 I HA 0.424 4.594 4.170 -0.000 0.000 0.291 75 I C 0.058 175.971 176.117 -0.341 0.000 1.014 75 I CA -0.609 60.422 61.300 -0.448 0.000 1.093 75 I CB 2.018 39.752 38.000 -0.445 0.000 1.267 75 I HN 0.547 nan 8.210 nan 0.000 0.431 76 S N 2.602 118.094 115.700 -0.347 0.000 2.621 76 S HA 0.392 4.862 4.470 -0.000 0.000 0.302 76 S C 0.259 174.724 174.600 -0.224 0.000 1.093 76 S CA -0.737 57.323 58.200 -0.234 0.000 1.017 76 S CB 1.684 64.772 63.200 -0.187 0.000 1.077 76 S HN 0.680 nan 8.310 nan 0.000 0.517 77 S N 0.553 116.159 115.700 -0.157 0.000 3.628 77 S HA -0.123 4.347 4.470 -0.000 0.000 0.373 77 S C 0.094 174.617 174.600 -0.128 0.000 0.968 77 S CA 0.006 58.130 58.200 -0.126 0.000 1.215 77 S CB -1.367 61.766 63.200 -0.112 0.000 0.912 77 S HN 0.633 nan 8.310 nan 0.000 0.495 78 V N 2.387 122.223 119.914 -0.130 0.000 2.452 78 V HA 0.054 4.174 4.120 -0.000 0.000 0.286 78 V C 0.888 176.941 176.094 -0.069 0.000 0.995 78 V CA 0.289 62.522 62.300 -0.112 0.000 1.116 78 V CB 0.501 32.260 31.823 -0.108 0.000 0.954 78 V HN 0.531 nan 8.190 nan 0.000 0.473 79 Q N 3.447 123.219 119.800 -0.047 0.000 2.394 79 Q HA 0.451 4.791 4.340 -0.000 0.000 0.248 79 Q C 1.244 177.237 176.000 -0.011 0.000 0.992 79 Q CA 0.621 56.413 55.803 -0.019 0.000 0.888 79 Q CB 1.157 29.904 28.738 0.015 0.000 1.257 79 Q HN 0.817 nan 8.270 nan 0.000 0.462 80 A N 2.757 125.567 122.820 -0.017 0.000 2.019 80 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 80 A C 1.014 178.594 177.584 -0.005 0.000 1.164 80 A CA 1.412 53.435 52.037 -0.024 0.000 0.644 80 A CB -0.224 18.755 19.000 -0.035 0.000 0.805 80 A HN 0.834 nan 8.150 nan 0.000 0.449 81 E N 0.040 120.250 120.200 0.016 0.000 2.445 81 E HA -0.025 4.324 4.350 -0.000 0.000 0.189 81 E C -0.039 176.611 176.600 0.084 0.000 1.069 81 E CA -0.079 56.343 56.400 0.037 0.000 0.871 81 E CB 0.049 29.771 29.700 0.036 0.000 0.991 81 E HN 0.486 nan 8.360 nan 0.000 0.481 82 D N 0.657 121.121 120.400 0.107 0.000 2.340 82 D HA -0.017 4.623 4.640 -0.000 0.000 0.220 82 D C 0.479 176.897 176.300 0.196 0.000 1.039 82 D CA 0.044 54.169 54.000 0.208 0.000 0.866 82 D CB 0.142 41.070 40.800 0.213 0.000 0.913 82 D HN 0.163 nan 8.370 nan 0.000 0.523 83 L N 1.157 122.437 121.223 0.094 0.000 2.597 83 L HA 0.302 4.642 4.340 -0.000 0.000 0.271 83 L C -0.214 176.676 176.870 0.033 0.000 1.157 83 L CA 0.364 55.241 54.840 0.061 0.000 0.928 83 L CB -0.161 41.905 42.059 0.011 0.000 1.216 83 L HN -0.017 nan 8.230 nan 0.000 0.481 84 A N 4.711 127.536 122.820 0.007 0.000 2.483 84 A HA 0.490 4.810 4.320 -0.000 0.000 0.294 84 A C -1.782 175.675 177.584 -0.211 0.000 1.077 84 A CA -0.801 51.153 52.037 -0.137 0.000 0.633 84 A CB 0.379 19.201 19.000 -0.296 0.000 1.318 84 A HN 0.562 nan 8.150 nan 0.000 0.455 85 L N 1.029 122.079 121.223 -0.289 0.000 2.275 85 L HA 0.544 4.883 4.340 -0.000 0.000 0.288 85 L C -1.395 175.167 176.870 -0.515 0.000 1.046 85 L CA -0.439 54.215 54.840 -0.310 0.000 0.805 85 L CB 0.986 42.897 42.059 -0.246 0.000 1.193 85 L HN 0.730 nan 8.230 nan 0.000 0.426 86 Y N 2.827 123.047 120.300 -0.133 0.000 2.360 86 Y HA 0.430 4.980 4.550 -0.000 0.000 0.337 86 Y C -0.778 175.153 175.900 0.053 0.000 1.039 86 Y CA -0.347 57.796 58.100 0.070 0.000 1.109 86 Y CB 1.378 39.921 38.460 0.137 0.000 1.201 86 Y HN 0.305 nan 8.280 nan 0.000 0.458 87 Y N 1.809 122.400 120.300 0.484 0.000 2.361 87 Y HA 0.480 5.030 4.550 -0.000 0.000 0.337 87 Y C -0.119 175.966 175.900 0.309 0.000 0.965 87 Y CA -1.398 56.923 58.100 0.368 0.000 1.091 87 Y CB 1.345 39.976 38.460 0.286 0.000 1.182 87 Y HN 0.744 nan 8.280 nan 0.000 0.450 88 c N 2.220 120.912 118.600 0.153 0.000 2.370 88 c HA 0.797 5.367 4.570 -0.000 0.000 0.354 88 c C -0.343 173.716 174.090 -0.053 0.000 1.218 88 c CA -0.564 55.554 56.329 -0.351 0.000 2.154 88 c CB 1.073 43.032 42.510 -0.918 0.000 2.391 88 c HN 0.919 nan 8.230 nan 0.000 0.540 89 Q N 0.968 120.652 119.800 -0.194 0.000 2.458 89 Q HA 0.442 4.782 4.340 -0.000 0.000 0.282 89 Q C -1.378 174.419 176.000 -0.338 0.000 1.106 89 Q CA -0.363 55.270 55.803 -0.283 0.000 0.814 89 Q CB 2.079 30.673 28.738 -0.240 0.000 1.425 89 Q HN 0.916 nan 8.270 nan 0.000 0.437 90 Q N 1.727 121.362 119.800 -0.276 0.000 2.309 90 Q HA 0.194 4.534 4.340 -0.000 0.000 0.264 90 Q C -1.181 174.749 176.000 -0.117 0.000 1.008 90 Q CA -0.278 55.403 55.803 -0.204 0.000 0.853 90 Q CB 1.037 29.729 28.738 -0.077 0.000 1.314 90 Q HN 0.895 nan 8.270 nan 0.000 0.448 91 H N 3.092 121.995 119.070 -0.280 0.000 2.562 91 H HA 0.171 4.727 4.556 -0.000 0.000 0.249 91 H C -0.770 174.387 175.328 -0.285 0.000 1.195 91 H CA -0.548 55.224 56.048 -0.461 0.000 0.938 91 H CB -0.561 28.821 29.762 -0.634 0.000 1.891 91 H HN 0.649 nan 8.280 nan 0.000 0.595 92 Y N 1.506 121.859 120.300 0.089 0.000 2.351 92 Y HA 0.382 4.932 4.550 -0.000 0.000 0.291 92 Y C -0.008 176.055 175.900 0.271 0.000 1.153 92 Y CA 0.813 58.990 58.100 0.128 0.000 1.193 92 Y CB 0.682 39.190 38.460 0.079 0.000 1.187 92 Y HN 0.301 nan 8.280 nan 0.000 0.524 93 S N 0.430 116.316 115.700 0.310 0.000 2.540 93 S HA 0.564 5.034 4.470 -0.000 0.000 0.275 93 S C -3.092 171.453 174.600 -0.092 0.000 1.123 93 S CA -1.674 56.569 58.200 0.072 0.000 0.907 93 S CB 2.212 65.365 63.200 -0.077 0.000 1.081 93 S HN -0.067 nan 8.310 nan 0.000 0.476 94 P HA 0.200 nan 4.420 nan 0.000 0.267 94 P C -2.357 174.684 177.300 -0.432 0.000 1.195 94 P CA -0.378 62.180 63.100 -0.903 0.000 0.773 94 P CB -0.471 30.760 31.700 -0.782 0.000 0.837 95 P HA 0.105 nan 4.420 nan 0.000 0.276 95 P C -1.024 176.054 177.300 -0.370 0.000 1.244 95 P CA -0.551 62.201 63.100 -0.581 0.000 0.801 95 P CB 0.393 31.909 31.700 -0.307 0.000 1.006 96 W N 1.053 122.295 121.300 -0.098 0.000 2.659 96 W HA 0.262 4.922 4.660 -0.000 0.000 0.342 96 W C 0.520 176.885 176.519 -0.255 0.000 1.287 96 W CA -0.727 56.500 57.345 -0.197 0.000 1.460 96 W CB -0.464 28.857 29.460 -0.231 0.000 1.503 96 W HN 0.217 nan 8.180 nan 0.000 0.483 97 T N 0.261 114.804 114.554 -0.019 0.000 2.907 97 T HA 0.598 4.948 4.350 -0.000 0.000 0.284 97 T C -0.529 174.061 174.700 -0.182 0.000 1.004 97 T CA -0.699 61.383 62.100 -0.030 0.000 1.063 97 T CB 1.305 70.185 68.868 0.020 0.000 0.992 97 T HN 0.142 nan 8.240 nan 0.000 0.483 98 F N 0.035 120.002 119.950 0.028 0.000 2.509 98 F HA 0.709 5.236 4.527 -0.000 0.000 0.334 98 F C 1.152 176.982 175.800 0.050 0.000 1.060 98 F CA -0.719 57.294 58.000 0.022 0.000 0.997 98 F CB 1.429 40.412 39.000 -0.029 0.000 1.271 98 F HN 0.929 nan 8.300 nan 0.000 0.488 99 G N -0.620 108.361 108.800 0.301 0.000 2.462 99 G HA2 0.420 4.380 3.960 -0.000 0.000 0.319 99 G HA3 0.420 4.380 3.960 -0.000 0.000 0.319 99 G C 0.830 175.905 174.900 0.292 0.000 1.171 99 G CA -0.402 44.831 45.100 0.220 0.000 0.920 99 G HN 0.917 nan 8.290 nan 0.000 0.499 100 G N -0.945 107.977 108.800 0.202 0.000 2.527 100 G HA2 0.393 4.353 3.960 -0.000 0.000 0.219 100 G HA3 0.393 4.353 3.960 -0.000 0.000 0.219 100 G C 1.095 176.091 174.900 0.160 0.000 1.117 100 G CA 1.087 46.299 45.100 0.187 0.000 0.759 100 G HN 2.046 nan 8.290 nan 0.000 0.556 101 G N -1.823 106.999 108.800 0.037 0.000 2.999 101 G HA2 0.083 4.043 3.960 -0.000 0.000 0.686 101 G HA3 0.083 4.043 3.960 -0.000 0.000 0.686 101 G C -0.422 174.388 174.900 -0.150 0.000 1.057 101 G CA -0.242 44.564 45.100 -0.490 0.000 0.784 101 G HN 0.594 nan 8.290 nan 0.000 0.575 102 T N 3.654 118.167 114.554 -0.068 0.000 2.807 102 T HA 0.528 4.878 4.350 -0.000 0.000 0.279 102 T C 0.297 175.027 174.700 0.050 0.000 0.993 102 T CA -0.649 61.482 62.100 0.051 0.000 0.970 102 T CB 1.645 70.587 68.868 0.123 0.000 0.950 102 T HN 0.590 nan 8.240 nan 0.000 0.441 103 K N 2.671 123.109 120.400 0.064 0.000 2.201 103 K HA 0.383 4.703 4.320 -0.000 0.000 0.278 103 K C -0.932 175.659 176.600 -0.015 0.000 1.027 103 K CA -0.766 55.560 56.287 0.064 0.000 0.909 103 K CB 0.903 33.505 32.500 0.170 0.000 1.062 103 K HN 0.332 nan 8.250 nan 0.000 0.465 104 L N 4.761 125.995 121.223 0.018 0.000 2.283 104 L HA 0.240 4.580 4.340 -0.000 0.000 0.281 104 L C -0.097 176.712 176.870 -0.102 0.000 1.033 104 L CA 0.003 54.812 54.840 -0.051 0.000 0.848 104 L CB 0.886 43.019 42.059 0.125 0.000 1.226 104 L HN 0.575 nan 8.230 nan 0.000 0.429 105 E N 4.492 124.520 120.200 -0.287 0.000 2.366 105 E HA 0.219 4.569 4.350 -0.000 0.000 0.266 105 E C -0.921 175.639 176.600 -0.065 0.000 1.051 105 E CA -0.586 55.740 56.400 -0.123 0.000 0.884 105 E CB 0.915 30.522 29.700 -0.154 0.000 1.006 105 E HN 0.514 nan 8.360 nan 0.000 0.417 106 I N 3.932 124.503 120.570 0.002 0.000 2.359 106 I HA 0.197 4.367 4.170 -0.000 0.000 0.294 106 I C 0.186 176.282 176.117 -0.035 0.000 0.987 106 I CA -0.441 60.839 61.300 -0.033 0.000 1.225 106 I CB 1.286 39.255 38.000 -0.051 0.000 1.366 106 I HN 0.479 nan 8.210 nan 0.000 0.466 107 K N 6.748 127.112 120.400 -0.061 0.000 2.290 107 K HA 0.250 4.570 4.320 -0.000 0.000 0.250 107 K C 0.178 176.662 176.600 -0.193 0.000 1.092 107 K CA -0.511 55.731 56.287 -0.074 0.000 1.006 107 K CB 0.561 33.074 32.500 0.022 0.000 1.549 107 K HN 0.538 nan 8.250 nan 0.000 0.436 108 R N 1.849 122.062 120.500 -0.480 0.000 2.649 108 R HA 0.354 4.694 4.340 -0.000 0.000 0.270 108 R C -0.403 175.620 176.300 -0.463 0.000 1.105 108 R CA -0.132 55.650 56.100 -0.530 0.000 1.193 108 R CB 0.846 30.709 30.300 -0.728 0.000 1.120 108 R HN 0.601 nan 8.270 nan 0.000 0.561 109 A N 1.424 124.118 122.820 -0.210 0.000 2.257 109 A HA 0.223 4.543 4.320 -0.000 0.000 0.289 109 A C -0.660 177.019 177.584 0.159 0.000 1.095 109 A CA -0.636 51.401 52.037 -0.000 0.000 0.836 109 A CB 0.268 19.278 19.000 0.017 0.000 1.111 109 A HN 0.786 nan 8.150 nan 0.000 0.497 110 D N -0.078 120.503 120.400 0.301 0.000 2.368 110 D HA 0.471 5.111 4.640 -0.000 0.000 0.240 110 D C 0.258 176.718 176.300 0.266 0.000 1.169 110 D CA 1.000 55.237 54.000 0.394 0.000 0.906 110 D CB 1.012 41.977 40.800 0.275 0.000 1.187 110 D HN 0.727 nan 8.370 nan 0.000 0.435 111 A N -0.182 122.809 122.820 0.285 0.000 2.530 111 A HA 0.826 5.145 4.320 -0.000 0.000 0.288 111 A C -1.390 176.283 177.584 0.148 0.000 1.172 111 A CA -0.527 51.623 52.037 0.189 0.000 0.733 111 A CB 1.801 20.917 19.000 0.193 0.000 1.320 111 A HN 0.585 nan 8.150 nan 0.000 0.419 112 A N 0.410 123.291 122.820 0.101 0.000 2.414 112 A HA 0.845 5.165 4.320 -0.000 0.000 0.306 112 A C -3.090 174.522 177.584 0.047 0.000 1.054 112 A CA -1.665 50.399 52.037 0.046 0.000 0.724 112 A CB 1.018 20.046 19.000 0.046 0.000 1.267 112 A HN 0.487 nan 8.150 nan 0.000 0.418 113 P HA 0.293 nan 4.420 nan 0.000 0.276 113 P C -0.288 177.028 177.300 0.027 0.000 1.235 113 P CA 0.157 63.273 63.100 0.026 0.000 0.772 113 P CB 0.661 32.253 31.700 -0.179 0.000 0.871 114 T N 2.996 117.592 114.554 0.069 0.000 3.455 114 T HA 0.171 4.520 4.350 -0.000 0.000 0.286 114 T C 0.518 175.257 174.700 0.066 0.000 1.157 114 T CA -0.230 61.904 62.100 0.057 0.000 1.090 114 T CB -0.596 68.312 68.868 0.066 0.000 1.112 114 T HN 0.077 nan 8.240 nan 0.000 0.779 115 V N 3.778 123.705 119.914 0.023 0.000 2.740 115 V HA 0.395 4.515 4.120 -0.000 0.000 0.303 115 V C 0.442 176.556 176.094 0.034 0.000 1.054 115 V CA -0.163 62.141 62.300 0.007 0.000 1.106 115 V CB 0.862 32.649 31.823 -0.060 0.000 0.957 115 V HN 0.971 nan 8.190 nan 0.000 0.486 116 S N 4.684 120.425 115.700 0.068 0.000 2.584 116 S HA 0.574 5.044 4.470 -0.000 0.000 0.280 116 S C -0.944 173.623 174.600 -0.054 0.000 1.162 116 S CA -0.575 57.631 58.200 0.010 0.000 0.951 116 S CB 1.118 64.389 63.200 0.118 0.000 1.108 116 S HN 0.606 nan 8.310 nan 0.000 0.464 117 I N 2.498 122.921 120.570 -0.245 0.000 2.498 117 I HA 0.700 4.869 4.170 -0.000 0.000 0.301 117 I C -1.652 174.110 176.117 -0.590 0.000 0.984 117 I CA -1.174 60.006 61.300 -0.200 0.000 1.204 117 I CB 0.907 38.886 38.000 -0.036 0.000 1.362 117 I HN 0.690 nan 8.210 nan 0.000 0.471 118 F N 7.387 127.197 119.950 -0.232 0.000 2.499 118 F HA 0.456 4.983 4.527 -0.000 0.000 0.333 118 F C -2.000 173.491 175.800 -0.516 0.000 1.138 118 F CA -2.203 55.599 58.000 -0.329 0.000 0.945 118 F CB 1.076 39.936 39.000 -0.234 0.000 1.181 118 F HN 0.278 nan 8.300 nan 0.000 0.435 119 P HA -0.067 nan 4.420 nan 0.000 0.271 119 P C -2.517 174.595 177.300 -0.313 0.000 1.197 119 P CA -0.619 62.099 63.100 -0.638 0.000 0.777 119 P CB -0.114 31.272 31.700 -0.523 0.000 0.827 120 P HA -0.026 nan 4.420 nan 0.000 0.266 120 P C 0.218 177.418 177.300 -0.167 0.000 1.193 120 P CA 0.403 63.315 63.100 -0.314 0.000 0.770 120 P CB 0.123 31.531 31.700 -0.487 0.000 0.836 121 S N 0.891 116.517 115.700 -0.123 0.000 2.576 121 S HA 0.086 4.556 4.470 -0.000 0.000 0.276 121 S C 1.175 175.738 174.600 -0.061 0.000 1.339 121 S CA -0.167 57.991 58.200 -0.070 0.000 1.039 121 S CB 0.402 63.568 63.200 -0.057 0.000 0.902 121 S HN 0.351 nan 8.310 nan 0.000 0.516 122 S N 2.285 117.967 115.700 -0.029 0.000 2.383 122 S HA -0.150 4.320 4.470 -0.000 0.000 0.229 122 S C 1.864 176.454 174.600 -0.017 0.000 1.030 122 S CA 1.355 59.549 58.200 -0.011 0.000 1.002 122 S CB -0.559 62.645 63.200 0.006 0.000 0.829 122 S HN 0.859 nan 8.310 nan 0.000 0.467 123 E N 1.657 121.845 120.200 -0.021 0.000 2.086 123 E HA -0.280 4.070 4.350 -0.000 0.000 0.200 123 E C 2.108 178.690 176.600 -0.030 0.000 1.012 123 E CA 1.373 57.760 56.400 -0.022 0.000 0.812 123 E CB -0.529 29.157 29.700 -0.024 0.000 0.743 123 E HN 0.699 nan 8.360 nan 0.000 0.453 124 Q N 0.366 120.137 119.800 -0.049 0.000 2.123 124 Q HA -0.045 4.295 4.340 -0.000 0.000 0.199 124 Q C 2.478 178.445 176.000 -0.055 0.000 0.966 124 Q CA 0.461 56.228 55.803 -0.061 0.000 0.845 124 Q CB 0.042 28.724 28.738 -0.093 0.000 0.907 124 Q HN 0.254 nan 8.270 nan 0.000 0.439 125 L N 0.036 121.227 121.223 -0.054 0.000 2.083 125 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 125 L C 2.371 179.238 176.870 -0.004 0.000 1.083 125 L CA 1.412 56.236 54.840 -0.026 0.000 0.752 125 L CB -0.397 41.661 42.059 -0.001 0.000 0.899 125 L HN 0.262 nan 8.230 nan 0.000 0.433 126 T N -1.220 113.330 114.554 -0.006 0.000 2.788 126 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 126 T C 1.923 176.620 174.700 -0.005 0.000 1.044 126 T CA 1.598 63.698 62.100 -0.001 0.000 1.139 126 T CB -0.129 68.737 68.868 -0.002 0.000 0.867 126 T HN 0.276 nan 8.240 nan 0.000 0.454 127 S N 0.134 115.826 115.700 -0.013 0.000 2.547 127 S HA 0.236 4.706 4.470 -0.000 0.000 0.235 127 S C 1.828 176.421 174.600 -0.011 0.000 0.980 127 S CA 0.644 58.836 58.200 -0.014 0.000 0.941 127 S CB -0.361 62.826 63.200 -0.022 0.000 0.763 127 S HN 0.790 nan 8.310 nan 0.000 0.532 128 G N 0.683 109.479 108.800 -0.007 0.000 2.141 128 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.242 128 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.242 128 G C 0.148 175.045 174.900 -0.006 0.000 0.982 128 G CA -0.220 44.880 45.100 0.001 0.000 0.662 128 G HN 0.867 nan 8.290 nan 0.000 0.527 129 G N -1.077 107.707 108.800 -0.026 0.000 2.473 129 G HA2 0.872 4.832 3.960 -0.000 0.000 0.321 129 G HA3 0.872 4.832 3.960 -0.000 0.000 0.321 129 G C -0.410 174.438 174.900 -0.087 0.000 1.200 129 G CA -0.096 44.977 45.100 -0.044 0.000 0.963 129 G HN 1.643 nan 8.290 nan 0.000 0.483 130 A N 0.896 123.643 122.820 -0.121 0.000 2.569 130 A HA 0.702 5.022 4.320 -0.000 0.000 0.282 130 A C -0.113 177.308 177.584 -0.271 0.000 1.165 130 A CA -0.459 51.423 52.037 -0.257 0.000 0.747 130 A CB 0.926 19.729 19.000 -0.328 0.000 1.215 130 A HN 0.670 nan 8.150 nan 0.000 0.431 131 S N 0.604 116.147 115.700 -0.262 0.000 2.541 131 S HA 0.601 5.071 4.470 -0.000 0.000 0.283 131 S C -0.109 174.313 174.600 -0.296 0.000 1.196 131 S CA -0.488 57.562 58.200 -0.250 0.000 1.062 131 S CB 1.536 64.626 63.200 -0.183 0.000 1.009 131 S HN 0.643 nan 8.310 nan 0.000 0.502 132 V N 3.508 123.246 119.914 -0.294 0.000 2.376 132 V HA 0.341 4.461 4.120 -0.000 0.000 0.287 132 V C -0.312 175.763 176.094 -0.032 0.000 1.015 132 V CA -0.730 61.453 62.300 -0.195 0.000 0.834 132 V CB 1.262 32.961 31.823 -0.207 0.000 1.001 132 V HN 0.673 nan 8.190 nan 0.000 0.428 133 V N 3.853 123.773 119.914 0.011 0.000 2.465 133 V HA 0.355 4.475 4.120 -0.000 0.000 0.279 133 V C 0.147 176.292 176.094 0.085 0.000 1.045 133 V CA -0.335 61.943 62.300 -0.037 0.000 0.938 133 V CB 1.561 33.169 31.823 -0.357 0.000 0.986 133 V HN 1.001 nan 8.190 nan 0.000 0.467 134 c N 6.995 125.618 118.600 0.037 0.000 2.322 134 c HA 0.699 5.269 4.570 -0.000 0.000 0.324 134 c C -0.483 173.523 174.090 -0.140 0.000 1.249 134 c CA -0.819 55.475 56.329 -0.057 0.000 1.453 134 c CB -0.672 41.689 42.510 -0.248 0.000 2.145 134 c HN 0.665 nan 8.230 nan 0.000 0.466 135 F N 5.315 125.356 119.950 0.152 0.000 2.379 135 F HA 0.690 5.217 4.527 -0.000 0.000 0.332 135 F C 0.089 175.907 175.800 0.030 0.000 1.096 135 F CA -0.868 57.180 58.000 0.081 0.000 1.105 135 F CB 1.092 40.162 39.000 0.117 0.000 1.189 135 F HN 0.252 nan 8.300 nan 0.000 0.515 136 L N 3.078 124.427 121.223 0.210 0.000 2.401 136 L HA 0.351 4.691 4.340 -0.000 0.000 0.263 136 L C -0.935 176.065 176.870 0.218 0.000 1.004 136 L CA -0.534 54.354 54.840 0.080 0.000 0.881 136 L CB 0.874 42.845 42.059 -0.146 0.000 1.219 136 L HN 0.481 nan 8.230 nan 0.000 0.441 137 N N 3.423 122.244 118.700 0.203 0.000 2.421 137 N HA 0.468 5.208 4.740 -0.000 0.000 0.285 137 N C -0.579 175.066 175.510 0.225 0.000 1.027 137 N CA -0.647 52.527 53.050 0.207 0.000 0.918 137 N CB 0.775 39.320 38.487 0.096 0.000 1.152 137 N HN 0.452 nan 8.380 nan 0.000 0.485 138 N N 1.309 120.140 118.700 0.218 0.000 2.699 138 N HA -0.185 4.555 4.740 -0.000 0.000 0.257 138 N C -1.335 174.281 175.510 0.176 0.000 1.077 138 N CA 0.640 53.766 53.050 0.127 0.000 0.702 138 N CB -1.663 36.871 38.487 0.079 0.000 0.886 138 N HN 0.384 nan 8.380 nan 0.000 0.549 139 F N -1.234 118.762 119.950 0.078 0.000 2.523 139 F HA 0.832 5.359 4.527 -0.000 0.000 0.329 139 F C -0.374 175.531 175.800 0.175 0.000 1.061 139 F CA -1.657 56.344 58.000 0.002 0.000 0.967 139 F CB 1.109 39.941 39.000 -0.280 0.000 1.218 139 F HN 0.088 nan 8.300 nan 0.000 0.480 140 Y N 2.295 122.690 120.300 0.159 0.000 2.401 140 Y HA 0.561 5.111 4.550 -0.000 0.000 0.330 140 Y C -3.012 173.122 175.900 0.389 0.000 1.071 140 Y CA -2.609 55.626 58.100 0.224 0.000 1.049 140 Y CB 2.355 40.908 38.460 0.155 0.000 1.239 140 Y HN 0.428 nan 8.280 nan 0.000 0.437 141 P HA 0.102 nan 4.420 nan 0.000 0.280 141 P C 0.224 177.404 177.300 -0.199 0.000 1.278 141 P CA -0.037 62.581 63.100 -0.802 0.000 0.787 141 P CB 0.777 32.197 31.700 -0.467 0.000 1.163 142 K N -0.182 119.964 120.400 -0.423 0.000 2.365 142 K HA -0.067 4.253 4.320 -0.000 0.000 0.199 142 K C -0.347 176.296 176.600 0.072 0.000 1.045 142 K CA 0.936 56.949 56.287 -0.458 0.000 0.962 142 K CB -0.228 31.751 32.500 -0.869 0.000 0.759 142 K HN 0.360 nan 8.250 nan 0.000 0.469 143 D N 1.438 121.847 120.400 0.015 0.000 2.422 143 D HA 0.131 4.771 4.640 -0.000 0.000 0.227 143 D C -0.819 175.496 176.300 0.026 0.000 1.190 143 D CA 0.182 54.177 54.000 -0.008 0.000 0.905 143 D CB 0.534 41.252 40.800 -0.137 0.000 1.034 143 D HN 0.201 nan 8.370 nan 0.000 0.507 144 I N 2.029 122.724 120.570 0.209 0.000 2.498 144 I HA 0.246 4.416 4.170 -0.000 0.000 0.290 144 I C -0.747 175.402 176.117 0.053 0.000 1.032 144 I CA -0.866 60.512 61.300 0.130 0.000 1.073 144 I CB 1.582 39.503 38.000 -0.132 0.000 1.251 144 I HN 0.006 nan 8.210 nan 0.000 0.426 145 N N 6.253 124.953 118.700 0.000 0.000 2.421 145 N HA 0.586 5.326 4.740 -0.000 0.000 0.285 145 N C -1.280 174.194 175.510 -0.058 0.000 1.027 145 N CA -0.572 52.477 53.050 -0.001 0.000 0.918 145 N CB 1.659 40.145 38.487 -0.003 0.000 1.152 145 N HN 0.368 nan 8.380 nan 0.000 0.485 146 V N 0.651 120.521 119.914 -0.073 0.000 2.555 146 V HA 0.644 4.764 4.120 -0.000 0.000 0.302 146 V C -0.690 175.340 176.094 -0.107 0.000 1.038 146 V CA -0.721 61.490 62.300 -0.148 0.000 0.887 146 V CB 1.422 33.104 31.823 -0.236 0.000 0.991 146 V HN 0.572 nan 8.190 nan 0.000 0.434 147 K N 3.959 124.281 120.400 -0.130 0.000 2.259 147 K HA 0.544 4.864 4.320 -0.000 0.000 0.249 147 K C -1.622 174.919 176.600 -0.098 0.000 0.942 147 K CA -0.366 55.900 56.287 -0.035 0.000 0.816 147 K CB 2.385 34.880 32.500 -0.008 0.000 1.155 147 K HN 0.794 nan 8.250 nan 0.000 0.428 148 W N 1.584 122.883 121.300 -0.002 0.000 2.570 148 W HA 0.382 5.042 4.660 -0.000 0.000 0.337 148 W C -0.172 176.342 176.519 -0.009 0.000 1.067 148 W CA -0.421 56.932 57.345 0.013 0.000 1.229 148 W CB 1.344 30.827 29.460 0.037 0.000 1.355 148 W HN 0.165 nan 8.180 nan 0.000 0.555 149 K N 3.916 124.473 120.400 0.262 0.000 2.541 149 K HA 0.485 4.805 4.320 -0.000 0.000 0.250 149 K C -1.241 175.355 176.600 -0.005 0.000 0.950 149 K CA -0.706 55.628 56.287 0.079 0.000 0.805 149 K CB 1.790 34.294 32.500 0.007 0.000 1.166 149 K HN 0.335 nan 8.250 nan 0.000 0.430 150 I N 1.728 122.211 120.570 -0.145 0.000 2.378 150 I HA 0.182 4.352 4.170 -0.000 0.000 0.291 150 I C -0.457 175.383 176.117 -0.462 0.000 0.992 150 I CA -0.546 60.476 61.300 -0.464 0.000 1.154 150 I CB 1.491 39.110 38.000 -0.635 0.000 1.315 150 I HN 0.665 nan 8.210 nan 0.000 0.448 151 D N 5.231 125.340 120.400 -0.484 0.000 2.689 151 D HA -0.164 4.476 4.640 -0.000 0.000 0.237 151 D C 1.189 177.376 176.300 -0.187 0.000 1.148 151 D CA 1.613 55.417 54.000 -0.328 0.000 0.656 151 D CB -0.694 39.870 40.800 -0.392 0.000 1.050 151 D HN 1.153 nan 8.370 nan 0.000 0.426 152 G N -1.235 107.475 108.800 -0.150 0.000 2.196 152 G HA2 -0.359 3.600 3.960 -0.000 0.000 0.268 152 G HA3 -0.359 3.600 3.960 -0.000 0.000 0.268 152 G C 0.466 175.323 174.900 -0.071 0.000 0.975 152 G CA 0.580 45.627 45.100 -0.089 0.000 0.648 152 G HN 0.608 nan 8.290 nan 0.000 0.538 153 S N 0.544 116.190 115.700 -0.091 0.000 2.525 153 S HA 0.515 4.985 4.470 -0.000 0.000 0.290 153 S C 0.196 174.771 174.600 -0.041 0.000 1.152 153 S CA -0.742 57.423 58.200 -0.058 0.000 1.072 153 S CB 1.754 64.917 63.200 -0.061 0.000 1.027 153 S HN 0.453 nan 8.310 nan 0.000 0.500 154 E N 1.074 121.267 120.200 -0.012 0.000 2.418 154 E HA 0.179 4.529 4.350 -0.000 0.000 0.261 154 E C -0.067 176.551 176.600 0.030 0.000 1.070 154 E CA 0.025 56.436 56.400 0.018 0.000 0.931 154 E CB 0.392 30.103 29.700 0.020 0.000 0.954 154 E HN 0.175 nan 8.360 nan 0.000 0.439 155 R N 2.030 122.574 120.500 0.073 0.000 2.625 155 R HA 0.107 4.447 4.340 -0.000 0.000 0.286 155 R C -1.552 174.804 176.300 0.094 0.000 1.406 155 R CA -0.197 55.945 56.100 0.070 0.000 1.052 155 R CB 0.548 30.894 30.300 0.076 0.000 1.203 155 R HN 0.407 nan 8.270 nan 0.000 0.502 156 Q N 3.535 123.373 119.800 0.063 0.000 2.400 156 Q HA 0.431 4.771 4.340 -0.000 0.000 0.255 156 Q C -0.936 175.090 176.000 0.043 0.000 1.008 156 Q CA -0.730 55.113 55.803 0.067 0.000 0.841 156 Q CB 1.193 29.964 28.738 0.054 0.000 1.220 156 Q HN 0.815 nan 8.270 nan 0.000 0.474 157 N N -0.169 118.552 118.700 0.035 0.000 5.290 157 N HA -0.029 4.710 4.740 -0.000 0.000 0.312 157 N C 0.124 175.622 175.510 -0.021 0.000 1.895 157 N CA 0.343 53.401 53.050 0.013 0.000 2.368 157 N CB -0.869 37.625 38.487 0.012 0.000 0.908 157 N HN 0.544 nan 8.380 nan 0.000 0.594 158 G N -1.714 107.069 108.800 -0.028 0.000 2.205 158 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.261 158 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.261 158 G C -0.072 174.770 174.900 -0.098 0.000 0.980 158 G CA 0.393 45.456 45.100 -0.062 0.000 0.632 158 G HN 1.343 nan 8.290 nan 0.000 0.533 159 V N 1.261 121.133 119.914 -0.069 0.000 2.509 159 V HA 0.737 4.857 4.120 -0.000 0.000 0.284 159 V C 0.202 176.300 176.094 0.007 0.000 1.047 159 V CA -0.544 61.726 62.300 -0.049 0.000 0.952 159 V CB 1.532 33.383 31.823 0.047 0.000 0.988 159 V HN 0.301 nan 8.190 nan 0.000 0.469 160 L N 4.695 125.923 121.223 0.007 0.000 2.385 160 L HA 0.610 4.950 4.340 -0.000 0.000 0.273 160 L C -0.364 176.513 176.870 0.012 0.000 0.990 160 L CA -0.398 54.457 54.840 0.024 0.000 0.821 160 L CB 1.672 43.738 42.059 0.012 0.000 1.279 160 L HN 0.515 nan 8.230 nan 0.000 0.412 161 N N 0.857 119.552 118.700 -0.008 0.000 2.335 161 N HA 0.793 5.533 4.740 -0.000 0.000 0.304 161 N C -1.084 174.341 175.510 -0.142 0.000 1.135 161 N CA -0.668 52.263 53.050 -0.197 0.000 0.817 161 N CB 2.227 40.431 38.487 -0.473 0.000 1.294 161 N HN 0.498 nan 8.380 nan 0.000 0.497 162 S N 0.211 115.768 115.700 -0.239 0.000 2.566 162 S HA 0.543 5.013 4.470 -0.000 0.000 0.273 162 S C -1.861 172.792 174.600 0.089 0.000 1.157 162 S CA -0.726 57.543 58.200 0.114 0.000 0.938 162 S CB 0.488 63.778 63.200 0.150 0.000 1.087 162 S HN 0.428 nan 8.310 nan 0.000 0.474 163 W N 2.386 123.775 121.300 0.148 0.000 2.573 163 W HA 0.329 4.988 4.660 -0.000 0.000 0.326 163 W C 0.273 176.884 176.519 0.154 0.000 1.049 163 W CA -0.904 56.554 57.345 0.188 0.000 1.220 163 W CB 1.735 31.319 29.460 0.207 0.000 1.373 163 W HN 0.422 nan 8.180 nan 0.000 0.507 164 T N 2.563 117.335 114.554 0.364 0.000 2.919 164 T HA -0.052 4.298 4.350 -0.000 0.000 0.302 164 T C 0.139 174.983 174.700 0.241 0.000 1.031 164 T CA 0.138 62.372 62.100 0.224 0.000 1.127 164 T CB 0.326 69.281 68.868 0.146 0.000 0.952 164 T HN 0.217 nan 8.240 nan 0.000 0.540 165 D N 2.067 122.558 120.400 0.150 0.000 2.368 165 D HA 0.006 4.646 4.640 -0.000 0.000 0.240 165 D C 0.388 176.641 176.300 -0.078 0.000 1.169 165 D CA -0.165 53.903 54.000 0.112 0.000 0.906 165 D CB 0.610 41.455 40.800 0.074 0.000 1.187 165 D HN 0.510 nan 8.370 nan 0.000 0.435 166 Q N 1.373 120.975 119.800 -0.330 0.000 2.310 166 Q HA -0.112 4.228 4.340 -0.000 0.000 0.315 166 Q C -0.276 175.532 176.000 -0.319 0.000 1.081 166 Q CA 0.393 55.768 55.803 -0.713 0.000 0.981 166 Q CB 0.442 28.765 28.738 -0.692 0.000 1.184 166 Q HN 0.362 nan 8.270 nan 0.000 0.389 167 D N 1.811 122.034 120.400 -0.295 0.000 2.383 167 D HA -0.026 4.614 4.640 -0.000 0.000 0.252 167 D C 0.636 176.864 176.300 -0.120 0.000 1.166 167 D CA 0.368 54.275 54.000 -0.155 0.000 0.879 167 D CB 1.002 41.726 40.800 -0.126 0.000 1.164 167 D HN 0.707 nan 8.370 nan 0.000 0.462 168 S N 3.807 119.461 115.700 -0.077 0.000 2.423 168 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 168 S C 1.469 176.042 174.600 -0.045 0.000 1.014 168 S CA 0.694 58.863 58.200 -0.052 0.000 0.965 168 S CB 0.218 63.401 63.200 -0.028 0.000 0.785 168 S HN 0.474 nan 8.310 nan 0.000 0.495 169 K N 1.540 121.912 120.400 -0.047 0.000 2.056 169 K HA 0.015 4.335 4.320 -0.000 0.000 0.205 169 K C 0.367 176.940 176.600 -0.046 0.000 1.035 169 K CA 1.250 57.515 56.287 -0.038 0.000 0.955 169 K CB -0.157 32.325 32.500 -0.031 0.000 0.769 169 K HN 0.532 nan 8.250 nan 0.000 0.447 170 D N 0.298 120.667 120.400 -0.053 0.000 3.123 170 D HA 0.062 4.702 4.640 -0.000 0.000 0.305 170 D C -0.815 175.439 176.300 -0.076 0.000 1.373 170 D CA -0.355 53.612 54.000 -0.055 0.000 0.889 170 D CB 0.351 41.129 40.800 -0.036 0.000 1.070 170 D HN -0.143 nan 8.370 nan 0.000 0.494 171 S N 0.219 115.859 115.700 -0.100 0.000 3.256 171 S HA -0.165 4.305 4.470 -0.000 0.000 0.262 171 S C 0.488 175.023 174.600 -0.108 0.000 0.668 171 S CA 1.233 59.353 58.200 -0.133 0.000 1.336 171 S CB -1.744 61.366 63.200 -0.150 0.000 0.792 171 S HN 0.793 nan 8.310 nan 0.000 0.383 172 T N -1.786 112.684 114.554 -0.140 0.000 2.907 172 T HA 0.773 5.123 4.350 -0.000 0.000 0.290 172 T C -0.616 173.905 174.700 -0.298 0.000 1.066 172 T CA -0.884 61.188 62.100 -0.048 0.000 1.012 172 T CB 1.089 69.951 68.868 -0.010 0.000 1.184 172 T HN 0.110 nan 8.240 nan 0.000 0.522 173 Y N -0.460 119.637 120.300 -0.338 0.000 2.621 173 Y HA 0.771 5.321 4.550 -0.000 0.000 0.334 173 Y C 0.467 176.074 175.900 -0.487 0.000 1.074 173 Y CA -0.876 56.984 58.100 -0.401 0.000 1.149 173 Y CB 2.419 40.587 38.460 -0.487 0.000 1.302 173 Y HN 0.834 nan 8.280 nan 0.000 0.501 174 S N 1.927 117.692 115.700 0.108 0.000 2.550 174 S HA 0.665 5.135 4.470 -0.000 0.000 0.270 174 S C -1.546 173.290 174.600 0.393 0.000 1.145 174 S CA -0.902 57.504 58.200 0.344 0.000 0.852 174 S CB 2.063 65.367 63.200 0.174 0.000 1.119 174 S HN 0.611 nan 8.310 nan 0.000 0.465 175 M N 1.881 121.678 119.600 0.329 0.000 2.371 175 M HA 0.516 4.996 4.480 -0.000 0.000 0.287 175 M C -1.648 174.690 176.300 0.062 0.000 1.149 175 M CA -0.285 55.062 55.300 0.079 0.000 0.929 175 M CB 2.092 34.614 32.600 -0.130 0.000 1.683 175 M HN 0.628 nan 8.290 nan 0.000 0.470 176 S N 1.653 117.371 115.700 0.031 0.000 2.578 176 S HA 0.616 5.086 4.470 -0.000 0.000 0.283 176 S C -0.830 173.725 174.600 -0.075 0.000 1.195 176 S CA -0.437 57.799 58.200 0.060 0.000 1.050 176 S CB 1.629 64.886 63.200 0.095 0.000 1.012 176 S HN 0.613 nan 8.310 nan 0.000 0.511 177 S N 2.055 117.742 115.700 -0.021 0.000 2.779 177 S HA 0.553 5.023 4.470 -0.000 0.000 0.293 177 S C -1.063 173.698 174.600 0.268 0.000 1.150 177 S CA -0.574 57.678 58.200 0.086 0.000 1.057 177 S CB 0.620 63.853 63.200 0.056 0.000 1.021 177 S HN 0.668 nan 8.310 nan 0.000 0.485 178 T N 4.885 119.530 114.554 0.152 0.000 2.792 178 T HA 0.523 4.873 4.350 -0.000 0.000 0.280 178 T C -0.874 173.715 174.700 -0.184 0.000 0.990 178 T CA -0.490 61.624 62.100 0.022 0.000 0.960 178 T CB 1.259 70.099 68.868 -0.047 0.000 0.939 178 T HN 0.476 nan 8.240 nan 0.000 0.439 179 L N 3.389 124.292 121.223 -0.533 0.000 2.296 179 L HA 0.598 4.938 4.340 -0.000 0.000 0.286 179 L C -0.331 176.295 176.870 -0.406 0.000 1.023 179 L CA 0.098 54.487 54.840 -0.752 0.000 0.812 179 L CB 1.450 42.654 42.059 -1.425 0.000 1.223 179 L HN 0.678 nan 8.230 nan 0.000 0.421 180 T N 6.151 120.552 114.554 -0.254 0.000 2.991 180 T HA 0.543 4.893 4.350 -0.000 0.000 0.347 180 T C -0.274 174.364 174.700 -0.105 0.000 1.122 180 T CA -0.359 61.639 62.100 -0.170 0.000 1.062 180 T CB 0.316 69.108 68.868 -0.127 0.000 1.043 180 T HN 0.274 nan 8.240 nan 0.000 0.491 181 L N 1.851 123.028 121.223 -0.078 0.000 2.440 181 L HA 0.655 4.995 4.340 -0.000 0.000 0.262 181 L C 1.123 178.000 176.870 0.012 0.000 1.072 181 L CA -0.946 53.898 54.840 0.007 0.000 0.798 181 L CB 0.065 42.194 42.059 0.117 0.000 1.307 181 L HN 0.458 nan 8.230 nan 0.000 0.475 182 T N -2.842 111.743 114.554 0.051 0.000 2.910 182 T HA 0.188 4.538 4.350 -0.000 0.000 0.293 182 T C 0.858 175.614 174.700 0.093 0.000 1.015 182 T CA -0.778 61.351 62.100 0.048 0.000 1.094 182 T CB 1.247 70.142 68.868 0.044 0.000 0.968 182 T HN 0.614 nan 8.240 nan 0.000 0.521 183 K N 1.257 121.701 120.400 0.074 0.000 2.034 183 K HA -0.246 4.074 4.320 -0.000 0.000 0.214 183 K C 1.482 178.168 176.600 0.144 0.000 1.051 183 K CA 2.199 58.556 56.287 0.117 0.000 0.931 183 K CB -0.294 32.248 32.500 0.070 0.000 0.715 183 K HN 0.662 nan 8.250 nan 0.000 0.446 184 D N 0.121 120.572 120.400 0.085 0.000 2.123 184 D HA -0.217 4.423 4.640 -0.000 0.000 0.196 184 D C 1.873 178.212 176.300 0.066 0.000 0.992 184 D CA 1.375 55.410 54.000 0.058 0.000 0.833 184 D CB -0.094 40.724 40.800 0.030 0.000 0.954 184 D HN 0.505 nan 8.370 nan 0.000 0.455 185 E N -0.463 119.799 120.200 0.103 0.000 2.107 185 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 185 E C 2.054 178.786 176.600 0.220 0.000 0.982 185 E CA 0.328 56.804 56.400 0.128 0.000 0.809 185 E CB -0.052 29.734 29.700 0.143 0.000 0.756 185 E HN 0.233 nan 8.360 nan 0.000 0.459 186 Y N 1.961 122.345 120.300 0.139 0.000 2.070 186 Y HA -0.149 4.401 4.550 -0.000 0.000 0.279 186 Y C 1.764 177.776 175.900 0.186 0.000 1.134 186 Y CA 1.877 60.089 58.100 0.187 0.000 1.113 186 Y CB -0.160 38.325 38.460 0.041 0.000 0.981 186 Y HN -0.009 nan 8.280 nan 0.000 0.487 187 E N 0.447 120.631 120.200 -0.027 0.000 2.501 187 E HA -0.177 4.173 4.350 -0.000 0.000 0.203 187 E C 1.732 178.278 176.600 -0.090 0.000 1.072 187 E CA 0.581 56.933 56.400 -0.080 0.000 0.885 187 E CB -0.162 29.560 29.700 0.037 0.000 0.813 187 E HN 0.560 nan 8.360 nan 0.000 0.556 188 R N -0.452 119.988 120.500 -0.100 0.000 2.308 188 R HA 0.083 4.422 4.340 -0.000 0.000 0.202 188 R C 0.710 176.811 176.300 -0.332 0.000 0.898 188 R CA 0.164 56.143 56.100 -0.201 0.000 1.046 188 R CB 0.514 30.665 30.300 -0.249 0.000 1.026 188 R HN 0.130 nan 8.270 nan 0.000 0.512 189 H N -0.585 118.424 119.070 -0.100 0.000 2.858 189 H HA 0.234 4.790 4.556 -0.000 0.000 0.318 189 H C 0.240 175.479 175.328 -0.150 0.000 1.419 189 H CA -0.338 55.627 56.048 -0.137 0.000 1.373 189 H CB 1.761 31.414 29.762 -0.182 0.000 1.915 189 H HN 0.020 nan 8.280 nan 0.000 0.704 190 N N -1.545 117.158 118.700 0.005 0.000 2.496 190 N HA -0.044 4.696 4.740 -0.000 0.000 0.262 190 N C -0.633 174.748 175.510 -0.216 0.000 0.981 190 N CA -0.123 52.877 53.050 -0.085 0.000 0.903 190 N CB 0.129 38.574 38.487 -0.070 0.000 1.737 190 N HN 0.230 nan 8.380 nan 0.000 0.715 191 S N 0.250 115.758 115.700 -0.319 0.000 2.411 191 S HA 0.414 4.884 4.470 -0.000 0.000 0.294 191 S C -1.189 173.136 174.600 -0.459 0.000 1.115 191 S CA -0.673 57.339 58.200 -0.313 0.000 1.071 191 S CB -0.274 62.802 63.200 -0.206 0.000 0.967 191 S HN 0.206 nan 8.310 nan 0.000 0.488 192 Y N 1.452 121.628 120.300 -0.207 0.000 2.361 192 Y HA 0.612 5.162 4.550 -0.000 0.000 0.332 192 Y C 0.870 176.844 175.900 0.123 0.000 1.101 192 Y CA -0.455 57.675 58.100 0.050 0.000 1.137 192 Y CB 2.126 40.728 38.460 0.236 0.000 1.207 192 Y HN 0.589 nan 8.280 nan 0.000 0.463 193 T N 1.655 116.394 114.554 0.309 0.000 2.900 193 T HA 0.393 4.743 4.350 -0.000 0.000 0.303 193 T C -1.721 172.951 174.700 -0.046 0.000 1.142 193 T CA -0.688 61.481 62.100 0.116 0.000 1.007 193 T CB 1.478 70.357 68.868 0.018 0.000 1.156 193 T HN 0.725 nan 8.240 nan 0.000 0.490 194 c N 3.344 121.772 118.600 -0.286 0.000 2.442 194 c HA 0.718 5.288 4.570 -0.000 0.000 0.335 194 c C -0.659 173.230 174.090 -0.335 0.000 1.134 194 c CA -0.432 55.515 56.329 -0.636 0.000 1.344 194 c CB -0.220 41.826 42.510 -0.773 0.000 1.956 194 c HN 0.980 nan 8.230 nan 0.000 0.438 195 E N 4.273 124.305 120.200 -0.279 0.000 2.212 195 E HA 0.758 5.108 4.350 -0.000 0.000 0.268 195 E C -1.237 175.257 176.600 -0.176 0.000 0.902 195 E CA -0.320 55.976 56.400 -0.175 0.000 0.779 195 E CB 2.115 31.748 29.700 -0.112 0.000 1.172 195 E HN 0.915 nan 8.360 nan 0.000 0.409 196 A N 2.775 125.510 122.820 -0.142 0.000 2.374 196 A HA 0.568 4.888 4.320 -0.000 0.000 0.305 196 A C -0.713 176.826 177.584 -0.076 0.000 1.053 196 A CA -0.704 51.253 52.037 -0.133 0.000 0.726 196 A CB 1.422 20.315 19.000 -0.179 0.000 1.229 196 A HN 0.589 nan 8.150 nan 0.000 0.431 197 T N 0.949 115.471 114.554 -0.053 0.000 2.794 197 T HA 0.708 5.058 4.350 -0.000 0.000 0.280 197 T C -0.474 174.239 174.700 0.021 0.000 0.987 197 T CA -0.421 61.667 62.100 -0.020 0.000 0.993 197 T CB 1.107 69.957 68.868 -0.029 0.000 0.939 197 T HN 0.739 nan 8.240 nan 0.000 0.449 198 H N 0.935 119.968 119.070 -0.061 0.000 3.008 198 H HA 0.348 4.904 4.556 -0.000 0.000 0.354 198 H C 0.710 176.030 175.328 -0.013 0.000 1.252 198 H CA -0.756 55.266 56.048 -0.045 0.000 1.117 198 H CB 2.401 32.129 29.762 -0.057 0.000 1.857 198 H HN 0.689 nan 8.280 nan 0.000 0.547 199 K N 0.584 120.781 120.400 -0.338 0.000 2.089 199 K HA -0.145 4.175 4.320 -0.000 0.000 0.210 199 K C 1.125 177.774 176.600 0.081 0.000 1.048 199 K CA 2.355 58.584 56.287 -0.097 0.000 0.926 199 K CB -0.159 32.260 32.500 -0.135 0.000 0.714 199 K HN 0.633 nan 8.250 nan 0.000 0.448 200 T N -0.756 113.947 114.554 0.248 0.000 2.969 200 T HA -0.094 4.256 4.350 -0.000 0.000 0.271 200 T C 0.858 175.619 174.700 0.102 0.000 1.127 200 T CA 0.887 63.095 62.100 0.181 0.000 1.102 200 T CB -0.145 68.841 68.868 0.197 0.000 0.855 200 T HN 0.154 nan 8.240 nan 0.000 0.536 201 S N -1.337 114.410 115.700 0.079 0.000 2.560 201 S HA 0.368 4.838 4.470 -0.000 0.000 0.283 201 S C 0.708 175.323 174.600 0.025 0.000 1.141 201 S CA -0.148 58.078 58.200 0.043 0.000 0.902 201 S CB 1.538 64.758 63.200 0.033 0.000 1.104 201 S HN 0.101 nan 8.310 nan 0.000 0.454 202 T N 2.368 116.931 114.554 0.015 0.000 2.701 202 T HA 0.056 4.406 4.350 -0.000 0.000 0.263 202 T C 0.656 175.356 174.700 0.000 0.000 1.040 202 T CA 1.736 63.839 62.100 0.005 0.000 1.147 202 T CB -0.367 68.504 68.868 0.005 0.000 0.865 202 T HN 0.664 nan 8.240 nan 0.000 0.426 203 S N 3.229 118.929 115.700 0.001 0.000 2.481 203 S HA 0.354 4.824 4.470 -0.000 0.000 0.276 203 S C -2.447 172.148 174.600 -0.008 0.000 1.247 203 S CA -1.040 57.157 58.200 -0.005 0.000 1.053 203 S CB 0.929 64.127 63.200 -0.003 0.000 0.925 203 S HN 0.361 nan 8.310 nan 0.000 0.491 204 P HA -0.105 nan 4.420 nan 0.000 0.264 204 P C -0.776 176.506 177.300 -0.031 0.000 1.139 204 P CA 0.733 63.816 63.100 -0.028 0.000 0.754 204 P CB 0.066 31.746 31.700 -0.033 0.000 0.737 205 I N 3.820 124.365 120.570 -0.042 0.000 2.291 205 I HA 0.167 4.337 4.170 -0.000 0.000 0.290 205 I C -0.137 175.939 176.117 -0.069 0.000 1.050 205 I CA -0.361 60.910 61.300 -0.047 0.000 1.245 205 I CB 0.797 38.766 38.000 -0.052 0.000 1.405 205 I HN -0.022 nan 8.210 nan 0.000 0.478 206 V N 5.680 125.558 119.914 -0.060 0.000 2.487 206 V HA 0.510 4.630 4.120 -0.000 0.000 0.298 206 V C -0.224 175.833 176.094 -0.061 0.000 1.028 206 V CA -0.864 61.393 62.300 -0.071 0.000 0.860 206 V CB 1.786 33.577 31.823 -0.054 0.000 0.991 206 V HN 0.476 nan 8.190 nan 0.000 0.427 207 K N 2.178 122.533 120.400 -0.076 0.000 2.345 207 K HA 0.813 5.133 4.320 -0.000 0.000 0.255 207 K C -0.663 175.937 176.600 0.000 0.000 0.934 207 K CA -0.072 56.190 56.287 -0.041 0.000 0.801 207 K CB 2.073 34.536 32.500 -0.061 0.000 1.137 207 K HN 0.860 nan 8.250 nan 0.000 0.424 208 S N 2.097 117.827 115.700 0.050 0.000 2.632 208 S HA 0.800 5.270 4.470 -0.000 0.000 0.289 208 S C -1.410 173.308 174.600 0.195 0.000 1.115 208 S CA -0.875 57.388 58.200 0.104 0.000 0.889 208 S CB 1.002 64.219 63.200 0.029 0.000 1.116 208 S HN 0.505 nan 8.310 nan 0.000 0.486 209 F N -0.242 119.759 119.950 0.087 0.000 2.678 209 F HA 0.719 5.246 4.527 -0.000 0.000 0.308 209 F C -1.500 174.384 175.800 0.139 0.000 1.118 209 F CA -0.651 57.398 58.000 0.081 0.000 0.959 209 F CB 1.224 40.260 39.000 0.060 0.000 1.305 209 F HN 0.577 nan 8.300 nan 0.000 0.443 210 N N 2.020 120.581 118.700 -0.232 0.000 2.357 210 N HA 0.418 5.158 4.740 -0.000 0.000 0.284 210 N C -1.401 174.208 175.510 0.164 0.000 1.236 210 N CA -0.774 52.095 53.050 -0.302 0.000 0.774 210 N CB 2.832 41.213 38.487 -0.176 0.000 1.534 210 N HN 0.851 nan 8.380 nan 0.000 0.478 211 R N 1.604 122.265 120.500 0.267 0.000 2.538 211 R HA 0.095 4.435 4.340 -0.000 0.000 0.282 211 R C -0.120 176.260 176.300 0.134 0.000 1.009 211 R CA 0.373 56.621 56.100 0.247 0.000 1.063 211 R CB 0.089 30.519 30.300 0.217 0.000 0.945 211 R HN 0.484 nan 8.270 nan 0.000 0.414 212 N N 1.051 119.819 118.700 0.114 0.000 2.927 212 N HA 0.138 4.878 4.740 -0.000 0.000 0.248 212 N C -1.348 174.197 175.510 0.059 0.000 1.443 212 N CA -0.605 52.488 53.050 0.071 0.000 0.870 212 N CB 1.579 40.102 38.487 0.059 0.000 1.444 212 N HN 0.356 nan 8.380 nan 0.000 0.519 213 E N -0.063 120.162 120.200 0.043 0.000 2.312 213 E HA 0.581 4.931 4.350 -0.000 0.000 0.259 213 E C -0.385 176.232 176.600 0.029 0.000 1.122 213 E CA -0.195 56.225 56.400 0.034 0.000 0.922 213 E CB 0.794 30.511 29.700 0.028 0.000 1.109 213 E HN 0.515 nan 8.360 nan 0.000 0.442 214 C N 0.000 119.314 119.300 0.023 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.029 59.018 0.019 0.000 1.963 214 C CB 0.000 27.750 27.740 0.017 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568