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 2fmj_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTRAAQG EFPFMVRLSM XXXXXGcGGA LYAQDIVLTA AHcVNNTSIT DATA SEQUENCE ATGGVVDLXQ SSXSAVKVRS TKVLQAPGYN GXTXGKDWAL IKLAQPINXX DATA SEQUENCE XXQPTLKIAT XXTTAYNQGT FTVAGWGANR EXGGSQQRYL LKANVPFVSD DATA SEQUENCE AAcRSAYGNE LANEEIcAGT GGVDTcQGDS GGPMFRKDAD EWIQVGIVSW DATA SEQUENCE GEXGcRKGKY GVYTEVSTFA SAIASAARTL 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.119 176.094 0.041 0.000 1.182 16 V CA 0.000 62.325 62.300 0.042 0.000 1.235 16 V CB 0.000 31.832 31.823 0.014 0.000 1.184 17 V N 2.894 122.833 119.914 0.042 0.000 2.483 17 V HA 0.804 4.888 4.120 -0.060 0.000 0.295 17 V C 1.128 177.241 176.094 0.031 0.000 1.035 17 V CA 0.693 63.016 62.300 0.037 0.000 0.896 17 V CB 1.357 33.204 31.823 0.038 0.000 0.986 17 V HN 1.665 nan 8.190 nan 0.000 0.447 18 G N 3.339 112.155 108.800 0.026 0.000 2.176 18 G HA2 -0.103 3.821 3.960 -0.060 0.000 0.252 18 G HA3 -0.103 3.821 3.960 -0.060 0.000 0.252 18 G C 0.359 175.270 174.900 0.019 0.000 1.024 18 G CA 0.220 45.333 45.100 0.022 0.000 0.755 18 G HN 1.343 nan 8.290 nan 0.000 0.507 19 G N -1.471 107.340 108.800 0.019 0.000 3.075 19 G HA2 1.000 4.924 3.960 -0.060 0.000 0.253 19 G HA3 1.000 4.924 3.960 -0.060 0.000 0.253 19 G C 0.037 174.946 174.900 0.015 0.000 1.353 19 G CA 0.671 45.781 45.100 0.016 0.000 1.051 19 G HN 1.438 nan 8.290 nan 0.000 0.553 20 T N -2.668 111.895 114.554 0.015 0.000 2.838 20 T HA 0.611 4.925 4.350 -0.060 0.000 0.292 20 T C -0.412 174.290 174.700 0.004 0.000 1.113 20 T CA -0.885 61.220 62.100 0.008 0.000 1.008 20 T CB 1.786 70.660 68.868 0.010 0.000 1.259 20 T HN 0.462 nan 8.240 nan 0.000 0.520 21 R N 0.589 121.079 120.500 -0.016 0.000 2.442 21 R HA 0.570 4.874 4.340 -0.060 0.000 0.291 21 R C 0.371 176.659 176.300 -0.020 0.000 1.069 21 R CA -0.402 55.682 56.100 -0.027 0.000 1.022 21 R CB 0.689 30.942 30.300 -0.079 0.000 0.976 21 R HN 0.859 nan 8.270 nan 0.000 0.443 22 A N 2.327 125.139 122.820 -0.013 0.000 2.388 22 A HA 0.495 4.779 4.320 -0.060 0.000 0.257 22 A C 0.094 177.631 177.584 -0.079 0.000 1.095 22 A CA -0.388 51.629 52.037 -0.034 0.000 0.791 22 A CB 0.731 19.742 19.000 0.018 0.000 1.029 22 A HN 0.809 nan 8.150 nan 0.000 0.489 23 A N 1.360 124.097 122.820 -0.138 0.000 2.322 23 A HA 0.522 4.806 4.320 -0.060 0.000 0.269 23 A C 0.442 177.962 177.584 -0.107 0.000 1.094 23 A CA -0.381 51.593 52.037 -0.106 0.000 0.807 23 A CB 0.089 19.023 19.000 -0.110 0.000 1.047 23 A HN 0.994 nan 8.150 nan 0.000 0.487 24 Q N 0.461 120.233 119.800 -0.048 0.000 2.286 24 Q HA 0.382 4.685 4.340 -0.060 0.000 0.290 24 Q C 1.103 177.061 176.000 -0.070 0.000 1.049 24 Q CA 1.839 57.624 55.803 -0.029 0.000 0.923 24 Q CB 0.061 28.803 28.738 0.007 0.000 1.183 24 Q HN 2.045 nan 8.270 nan 0.000 0.383 25 G N 3.283 112.034 108.800 -0.082 0.000 2.205 25 G HA2 -0.382 3.541 3.960 -0.060 0.000 0.261 25 G HA3 -0.382 3.541 3.960 -0.060 0.000 0.261 25 G C 0.776 175.575 174.900 -0.170 0.000 0.980 25 G CA 0.536 45.578 45.100 -0.096 0.000 0.632 25 G HN 0.709 nan 8.290 nan 0.000 0.533 26 E N -0.535 119.489 120.200 -0.294 0.000 2.072 26 E HA 0.117 4.431 4.350 -0.060 0.000 0.191 26 E C 0.391 176.585 176.600 -0.676 0.000 0.985 26 E CA 0.561 56.641 56.400 -0.533 0.000 0.801 26 E CB -0.034 29.175 29.700 -0.819 0.000 0.750 26 E HN 0.557 nan 8.360 nan 0.000 0.452 27 F N 0.468 120.216 119.950 -0.338 0.000 2.550 27 F HA 0.289 4.780 4.527 -0.060 0.000 0.348 27 F C -1.852 173.371 175.800 -0.961 0.000 1.219 27 F CA -1.909 55.535 58.000 -0.925 0.000 1.203 27 F CB 1.744 40.211 39.000 -0.890 0.000 1.436 27 F HN 0.020 nan 8.300 nan 0.000 0.541 28 P HA -0.168 nan 4.420 nan 0.000 0.230 28 P C 1.177 178.352 177.300 -0.209 0.000 1.158 28 P CA 1.039 63.987 63.100 -0.253 0.000 0.769 28 P CB -0.233 31.415 31.700 -0.086 0.000 0.807 29 F N -2.679 117.283 119.950 0.021 0.000 2.780 29 F HA 0.267 4.757 4.527 -0.062 0.000 0.299 29 F C 1.010 176.819 175.800 0.016 0.000 1.146 29 F CA -0.641 57.354 58.000 -0.007 0.000 1.428 29 F CB -1.323 37.631 39.000 -0.077 0.000 1.115 29 F HN -0.276 nan 8.300 nan 0.000 0.583 30 M N 2.735 122.267 119.600 -0.113 0.000 2.217 30 M HA 0.384 4.828 4.480 -0.060 0.000 0.354 30 M C -0.145 176.318 176.300 0.271 0.000 1.225 30 M CA -0.444 54.935 55.300 0.131 0.000 1.137 30 M CB 1.288 33.893 32.600 0.009 0.000 1.576 30 M HN 0.084 nan 8.290 nan 0.000 0.461 31 V N 1.568 121.675 119.914 0.322 0.000 2.962 31 V HA 0.807 4.891 4.120 -0.060 0.000 0.313 31 V C -0.820 175.404 176.094 0.217 0.000 1.099 31 V CA -1.191 61.249 62.300 0.233 0.000 0.971 31 V CB 2.236 34.130 31.823 0.118 0.000 1.028 31 V HN 0.882 nan 8.190 nan 0.000 0.430 32 R N 2.768 123.194 120.500 -0.123 0.000 2.346 32 R HA 0.743 5.047 4.340 -0.060 0.000 0.311 32 R C -1.190 175.017 176.300 -0.155 0.000 0.983 32 R CA -0.608 55.312 56.100 -0.300 0.000 0.880 32 R CB 0.960 30.704 30.300 -0.926 0.000 1.100 32 R HN 0.939 nan 8.270 nan 0.000 0.453 33 L N 3.430 124.611 121.223 -0.071 0.000 2.322 33 L HA 0.309 4.613 4.340 -0.060 0.000 0.279 33 L C 1.275 178.104 176.870 -0.069 0.000 1.036 33 L CA -0.520 54.288 54.840 -0.054 0.000 0.807 33 L CB 1.994 44.041 42.059 -0.021 0.000 1.226 33 L HN 0.974 nan 8.230 nan 0.000 0.433 34 S N 1.635 117.296 115.700 -0.065 0.000 2.469 34 S HA -0.075 4.359 4.470 -0.060 0.000 0.238 34 S C 0.809 175.383 174.600 -0.043 0.000 0.998 34 S CA 0.421 58.583 58.200 -0.063 0.000 0.957 34 S CB -0.185 62.982 63.200 -0.055 0.000 0.764 34 S HN 0.616 nan 8.310 nan 0.000 0.514 42 c N -0.488 118.132 118.600 0.035 0.000 3.044 42 c HA 0.983 5.517 4.570 -0.060 0.000 0.315 42 c C 0.966 175.115 174.090 0.099 0.000 1.320 42 c CA -0.010 56.351 56.329 0.052 0.000 1.582 42 c CB 1.557 44.061 42.510 -0.011 0.000 2.039 42 c HN 0.616 nan 8.230 nan 0.000 0.466 43 G N -0.458 108.427 108.800 0.141 0.000 2.601 43 G HA2 0.806 4.730 3.960 -0.060 0.000 0.317 43 G HA3 0.806 4.730 3.960 -0.060 0.000 0.317 43 G C -0.509 174.478 174.900 0.145 0.000 1.246 43 G CA 0.025 45.259 45.100 0.223 0.000 1.012 43 G HN 1.287 nan 8.290 nan 0.000 0.494 44 G N -2.127 106.781 108.800 0.178 0.000 2.608 44 G HA2 0.752 4.675 3.960 -0.060 0.000 0.291 44 G HA3 0.752 4.675 3.960 -0.060 0.000 0.291 44 G C -1.455 173.548 174.900 0.172 0.000 1.425 44 G CA 0.189 45.369 45.100 0.134 0.000 0.787 44 G HN 1.474 nan 8.290 nan 0.000 0.484 45 A N -0.410 122.499 122.820 0.149 0.000 2.401 45 A HA 0.766 5.050 4.320 -0.060 0.000 0.310 45 A C -0.503 177.177 177.584 0.161 0.000 1.075 45 A CA -0.642 51.502 52.037 0.178 0.000 0.746 45 A CB 1.318 20.365 19.000 0.079 0.000 1.277 45 A HN 0.764 nan 8.150 nan 0.000 0.425 46 L N 2.915 124.249 121.223 0.184 0.000 2.454 46 L HA 0.082 4.386 4.340 -0.060 0.000 0.284 46 L C 0.823 177.761 176.870 0.114 0.000 1.139 46 L CA 0.025 54.953 54.840 0.147 0.000 0.911 46 L CB -0.046 42.096 42.059 0.138 0.000 1.262 46 L HN 1.020 nan 8.230 nan 0.000 0.453 47 Y N 4.029 124.338 120.300 0.015 0.000 2.263 47 Y HA 0.091 4.605 4.550 -0.061 0.000 0.292 47 Y C 1.020 176.919 175.900 -0.002 0.000 1.130 47 Y CA 0.930 59.022 58.100 -0.013 0.000 1.179 47 Y CB 0.448 38.899 38.460 -0.015 0.000 0.998 47 Y HN 0.555 nan 8.280 nan 0.000 0.532 48 A N -0.564 122.315 122.820 0.099 0.000 2.532 48 A HA 0.319 4.603 4.320 -0.060 0.000 0.290 48 A C 0.437 178.055 177.584 0.057 0.000 1.143 48 A CA -0.543 51.510 52.037 0.026 0.000 0.728 48 A CB 1.066 20.124 19.000 0.096 0.000 1.317 48 A HN 0.278 nan 8.150 nan 0.000 0.414 49 Q N -0.156 119.666 119.800 0.036 0.000 2.234 49 Q HA -0.177 4.127 4.340 -0.060 0.000 0.206 49 Q C -0.075 175.956 176.000 0.052 0.000 0.980 49 Q CA 1.824 57.653 55.803 0.044 0.000 0.869 49 Q CB -0.042 28.714 28.738 0.031 0.000 0.912 49 Q HN 0.818 nan 8.270 nan 0.000 0.436 50 D N -1.078 119.356 120.400 0.057 0.000 2.538 50 D HA 0.187 4.790 4.640 -0.060 0.000 0.231 50 D C -0.156 176.186 176.300 0.071 0.000 1.229 50 D CA -0.091 53.942 54.000 0.054 0.000 0.828 50 D CB 0.062 40.887 40.800 0.042 0.000 1.035 50 D HN 0.070 nan 8.370 nan 0.000 0.495 51 I N 0.687 121.318 120.570 0.102 0.000 2.500 51 I HA 0.265 4.399 4.170 -0.060 0.000 0.286 51 I C -0.823 175.379 176.117 0.142 0.000 1.063 51 I CA -1.195 60.179 61.300 0.123 0.000 1.062 51 I CB 2.510 40.619 38.000 0.182 0.000 1.223 51 I HN -0.267 nan 8.210 nan 0.000 0.435 52 V N 6.492 126.464 119.914 0.098 0.000 2.439 52 V HA 0.322 4.406 4.120 -0.060 0.000 0.282 52 V C -0.172 175.971 176.094 0.082 0.000 1.039 52 V CA -0.625 61.734 62.300 0.098 0.000 0.913 52 V CB 1.901 33.764 31.823 0.068 0.000 0.983 52 V HN 0.418 nan 8.190 nan 0.000 0.460 53 L N 5.510 126.793 121.223 0.099 0.000 2.275 53 L HA 0.754 5.057 4.340 -0.060 0.000 0.288 53 L C 0.024 176.933 176.870 0.064 0.000 1.046 53 L CA 1.163 56.041 54.840 0.064 0.000 0.805 53 L CB 1.431 43.524 42.059 0.057 0.000 1.193 53 L HN 0.837 nan 8.230 nan 0.000 0.426 54 T N 3.148 117.729 114.554 0.044 0.000 2.618 54 T HA 0.834 5.148 4.350 -0.060 0.000 0.286 54 T C -1.086 173.595 174.700 -0.031 0.000 1.027 54 T CA -0.059 62.046 62.100 0.008 0.000 1.063 54 T CB 1.090 69.945 68.868 -0.022 0.000 1.440 54 T HN 0.852 nan 8.240 nan 0.000 0.505 55 A N 0.372 123.109 122.820 -0.137 0.000 2.310 55 A HA 0.721 5.005 4.320 -0.060 0.000 0.299 55 A C 1.454 178.823 177.584 -0.358 0.000 1.147 55 A CA 0.241 52.137 52.037 -0.235 0.000 0.818 55 A CB 0.314 19.058 19.000 -0.427 0.000 1.096 55 A HN 1.136 nan 8.150 nan 0.000 0.495 56 A N 1.017 123.549 122.820 -0.479 0.000 1.972 56 A HA -0.170 4.113 4.320 -0.060 0.000 0.219 56 A C 1.772 178.994 177.584 -0.602 0.000 1.169 56 A CA 1.819 53.404 52.037 -0.753 0.000 0.635 56 A CB -1.014 17.067 19.000 -1.531 0.000 0.810 56 A HN 1.095 nan 8.150 nan 0.000 0.446 57 H N -2.156 116.664 119.070 -0.416 0.000 2.546 57 H HA -0.021 4.499 4.556 -0.060 0.000 0.277 57 H C 1.433 176.720 175.328 -0.068 0.000 1.004 57 H CA 1.202 57.176 56.048 -0.124 0.000 1.231 57 H CB -0.529 29.251 29.762 0.030 0.000 1.382 57 H HN 0.413 nan 8.280 nan 0.000 0.580 58 c N 1.631 120.006 118.600 -0.375 0.000 2.562 58 c HA 0.170 4.704 4.570 -0.060 0.000 0.266 58 c C 1.701 175.728 174.090 -0.104 0.000 1.382 58 c CA 0.215 56.418 56.329 -0.211 0.000 1.742 58 c CB -0.958 41.407 42.510 -0.241 0.000 1.812 58 c HN 0.593 nan 8.230 nan 0.000 0.559 59 V N -2.517 117.329 119.914 -0.114 0.000 3.856 59 V HA 0.538 4.622 4.120 -0.060 0.000 0.302 59 V C -0.632 175.434 176.094 -0.046 0.000 1.389 59 V CA -0.945 61.308 62.300 -0.079 0.000 0.964 59 V CB -0.251 31.511 31.823 -0.103 0.000 1.227 59 V HN 0.001 nan 8.190 nan 0.000 0.474 60 N N 3.785 122.479 118.700 -0.009 0.000 2.223 60 N HA 0.020 4.724 4.740 -0.060 0.000 0.271 60 N C -0.610 174.894 175.510 -0.010 0.000 1.315 60 N CA 0.900 53.945 53.050 -0.007 0.000 0.835 60 N CB -0.856 37.628 38.487 -0.005 0.000 1.066 60 N HN 0.813 nan 8.380 nan 0.000 0.486 61 N N 0.652 119.346 118.700 -0.011 0.000 2.336 61 N HA 0.187 4.891 4.740 -0.060 0.000 0.290 61 N C -0.531 174.972 175.510 -0.011 0.000 1.058 61 N CA -0.382 52.661 53.050 -0.013 0.000 0.865 61 N CB 1.222 39.699 38.487 -0.017 0.000 1.581 61 N HN 0.441 nan 8.380 nan 0.000 0.480 62 T N -1.445 113.102 114.554 -0.011 0.000 3.252 62 T HA 0.105 4.419 4.350 -0.060 0.000 0.286 62 T C 0.959 175.651 174.700 -0.014 0.000 1.013 62 T CA -0.036 62.058 62.100 -0.011 0.000 0.914 62 T CB -0.495 68.368 68.868 -0.009 0.000 1.131 62 T HN 0.337 nan 8.240 nan 0.000 0.529 63 S N 0.595 116.285 115.700 -0.016 0.000 2.556 63 S HA 0.408 4.842 4.470 -0.060 0.000 0.216 63 S C 0.408 174.995 174.600 -0.021 0.000 0.970 63 S CA -0.620 57.570 58.200 -0.017 0.000 0.912 63 S CB -0.481 62.709 63.200 -0.017 0.000 0.790 63 S HN 0.587 nan 8.310 nan 0.000 0.504 64 I N 1.746 122.303 120.570 -0.022 0.000 2.460 64 I HA 0.403 4.536 4.170 -0.060 0.000 0.298 64 I C -0.352 175.749 176.117 -0.027 0.000 0.989 64 I CA -0.425 60.859 61.300 -0.026 0.000 1.173 64 I CB 2.125 40.110 38.000 -0.026 0.000 1.338 64 I HN -0.012 nan 8.210 nan 0.000 0.456 65 T N 4.304 118.837 114.554 -0.035 0.000 2.841 65 T HA 0.669 4.982 4.350 -0.060 0.000 0.283 65 T C -0.573 174.099 174.700 -0.047 0.000 1.000 65 T CA -0.560 61.517 62.100 -0.039 0.000 0.977 65 T CB 1.775 70.614 68.868 -0.047 0.000 0.979 65 T HN 0.655 nan 8.240 nan 0.000 0.446 66 A N 2.309 125.105 122.820 -0.039 0.000 2.318 66 A HA 0.727 5.011 4.320 -0.060 0.000 0.324 66 A C -0.006 177.543 177.584 -0.057 0.000 1.170 66 A CA -0.659 51.354 52.037 -0.040 0.000 0.810 66 A CB 0.699 19.694 19.000 -0.007 0.000 1.198 66 A HN 0.697 nan 8.150 nan 0.000 0.484 67 T N 1.936 116.431 114.554 -0.099 0.000 2.770 67 T HA 0.649 4.962 4.350 -0.060 0.000 0.283 67 T C 0.400 175.053 174.700 -0.079 0.000 0.988 67 T CA 0.036 62.068 62.100 -0.113 0.000 0.957 67 T CB 1.445 70.194 68.868 -0.198 0.000 0.930 67 T HN 1.031 nan 8.240 nan 0.000 0.443 68 G N 0.098 108.884 108.800 -0.023 0.000 2.685 68 G HA2 0.607 4.531 3.960 -0.060 0.000 0.298 68 G HA3 0.607 4.531 3.960 -0.060 0.000 0.298 68 G C 0.718 175.637 174.900 0.033 0.000 1.277 68 G CA -0.270 44.848 45.100 0.029 0.000 0.986 68 G HN 1.109 nan 8.290 nan 0.000 0.487 69 G N -2.349 106.482 108.800 0.052 0.000 2.199 69 G HA2 0.082 4.006 3.960 -0.060 0.000 0.254 69 G HA3 0.082 4.006 3.960 -0.060 0.000 0.254 69 G C 0.336 175.268 174.900 0.054 0.000 0.982 69 G CA 0.985 46.109 45.100 0.040 0.000 0.632 69 G HN 2.195 nan 8.290 nan 0.000 0.529 70 V N -2.583 117.389 119.914 0.097 0.000 3.087 70 V HA 0.797 4.881 4.120 -0.060 0.000 0.306 70 V C 1.151 177.400 176.094 0.258 0.000 1.187 70 V CA -0.019 62.357 62.300 0.126 0.000 0.999 70 V CB 1.378 33.250 31.823 0.082 0.000 1.049 70 V HN 1.222 nan 8.190 nan 0.000 0.431 71 V N -1.917 118.142 119.914 0.240 0.000 2.992 71 V HA 0.247 4.330 4.120 -0.060 0.000 0.250 71 V C 0.771 177.133 176.094 0.447 0.000 1.090 71 V CA 1.485 63.990 62.300 0.341 0.000 1.101 71 V CB -0.297 31.634 31.823 0.181 0.000 0.743 71 V HN 0.955 nan 8.190 nan 0.000 0.468 72 D N 1.206 121.770 120.400 0.274 0.000 2.396 72 D HA 0.363 4.967 4.640 -0.060 0.000 0.225 72 D C 0.193 176.490 176.300 -0.006 0.000 1.121 72 D CA -0.287 53.767 54.000 0.090 0.000 0.853 72 D CB 0.610 41.471 40.800 0.101 0.000 1.043 72 D HN 0.341 nan 8.370 nan 0.000 0.500 76 S N 1.456 117.133 115.700 -0.038 0.000 2.549 76 S HA 0.208 4.642 4.470 -0.060 0.000 0.286 76 S C 0.588 175.181 174.600 -0.012 0.000 1.314 76 S CA 0.241 58.438 58.200 -0.006 0.000 1.062 76 S CB 0.679 63.892 63.200 0.021 0.000 0.865 76 S HN 0.342 nan 8.310 nan 0.000 0.498 80 A N 1.775 124.590 122.820 -0.009 0.000 2.511 80 A HA 0.537 4.821 4.320 -0.060 0.000 0.242 80 A C 0.105 177.676 177.584 -0.021 0.000 1.069 80 A CA 0.422 52.447 52.037 -0.020 0.000 0.763 80 A CB 0.208 19.180 19.000 -0.047 0.000 1.001 80 A HN 0.330 nan 8.150 nan 0.000 0.498 81 V N 4.309 124.211 119.914 -0.019 0.000 2.357 81 V HA 0.277 4.360 4.120 -0.060 0.000 0.284 81 V C 0.088 176.166 176.094 -0.027 0.000 1.018 81 V CA -0.414 61.877 62.300 -0.016 0.000 0.841 81 V CB 1.230 33.051 31.823 -0.003 0.000 0.991 81 V HN 0.871 nan 8.190 nan 0.000 0.437 82 K N 4.241 124.623 120.400 -0.030 0.000 2.339 82 K HA 0.737 5.021 4.320 -0.060 0.000 0.264 82 K C -1.203 175.382 176.600 -0.025 0.000 0.986 82 K CA -0.508 55.756 56.287 -0.038 0.000 0.866 82 K CB 2.209 34.681 32.500 -0.047 0.000 1.103 82 K HN 0.439 nan 8.250 nan 0.000 0.441 83 V N 3.376 123.276 119.914 -0.022 0.000 2.735 83 V HA 0.408 4.492 4.120 -0.060 0.000 0.310 83 V C -0.055 176.031 176.094 -0.014 0.000 1.061 83 V CA -1.079 61.213 62.300 -0.012 0.000 0.913 83 V CB 1.938 33.759 31.823 -0.003 0.000 1.005 83 V HN 0.701 nan 8.190 nan 0.000 0.428 84 R N 1.678 122.171 120.500 -0.011 0.000 2.459 84 R HA 0.513 4.816 4.340 -0.060 0.000 0.281 84 R C 0.345 176.641 176.300 -0.006 0.000 1.050 84 R CA -0.303 55.790 56.100 -0.012 0.000 1.055 84 R CB 1.405 31.698 30.300 -0.011 0.000 1.045 84 R HN 0.892 nan 8.270 nan 0.000 0.495 85 S N -0.294 115.401 115.700 -0.008 0.000 2.603 85 S HA 0.092 4.525 4.470 -0.060 0.000 0.268 85 S C 1.042 175.640 174.600 -0.003 0.000 1.317 85 S CA -0.208 57.990 58.200 -0.004 0.000 1.012 85 S CB 1.524 64.718 63.200 -0.009 0.000 0.926 85 S HN 0.781 nan 8.310 nan 0.000 0.539 86 T N -2.651 111.903 114.554 0.000 0.000 2.964 86 T HA 0.320 4.634 4.350 -0.060 0.000 0.250 86 T C 0.099 174.798 174.700 -0.001 0.000 0.982 86 T CA -0.205 61.896 62.100 0.001 0.000 0.959 86 T CB -0.309 68.561 68.868 0.005 0.000 1.141 86 T HN 0.923 nan 8.240 nan 0.000 0.494 87 K N 0.281 120.681 120.400 -0.001 0.000 2.568 87 K HA 0.691 4.975 4.320 -0.060 0.000 0.273 87 K C -2.131 174.464 176.600 -0.009 0.000 0.951 87 K CA -0.999 55.286 56.287 -0.004 0.000 0.854 87 K CB 2.195 34.696 32.500 0.001 0.000 1.424 87 K HN -0.042 nan 8.250 nan 0.000 0.427 88 V N 2.110 122.013 119.914 -0.019 0.000 2.540 88 V HA 0.462 4.546 4.120 -0.060 0.000 0.302 88 V C -0.979 175.089 176.094 -0.043 0.000 1.035 88 V CA -0.879 61.401 62.300 -0.033 0.000 0.873 88 V CB 1.683 33.479 31.823 -0.045 0.000 0.992 88 V HN 0.723 nan 8.190 nan 0.000 0.428 89 L N 4.334 125.526 121.223 -0.050 0.000 2.377 89 L HA 0.538 4.842 4.340 -0.060 0.000 0.270 89 L C -0.152 176.618 176.870 -0.168 0.000 0.991 89 L CA -0.138 54.660 54.840 -0.070 0.000 0.851 89 L CB 1.423 43.477 42.059 -0.008 0.000 1.218 89 L HN 0.745 nan 8.230 nan 0.000 0.420 90 Q N 2.966 122.625 119.800 -0.236 0.000 2.259 90 Q HA 0.530 4.834 4.340 -0.060 0.000 0.246 90 Q C 0.077 175.700 176.000 -0.627 0.000 0.920 90 Q CA -0.486 55.076 55.803 -0.402 0.000 0.895 90 Q CB 1.747 30.319 28.738 -0.276 0.000 1.220 90 Q HN 0.795 nan 8.270 nan 0.000 0.439 91 A N 5.173 127.290 122.820 -1.170 0.000 2.591 91 A HA 0.102 4.386 4.320 -0.060 0.000 0.244 91 A C -2.212 175.038 177.584 -0.557 0.000 1.031 91 A CA -0.659 50.454 52.037 -1.540 0.000 0.767 91 A CB -0.487 17.324 19.000 -1.982 0.000 0.942 91 A HN 0.507 nan 8.150 nan 0.000 0.514 92 P HA 0.284 nan 4.420 nan 0.000 0.264 92 P C 1.130 178.408 177.300 -0.037 0.000 1.193 92 P CA 1.782 64.831 63.100 -0.085 0.000 0.763 92 P CB 0.784 32.497 31.700 0.021 0.000 0.810 93 G N 2.068 110.854 108.800 -0.023 0.000 2.199 93 G HA2 -0.305 3.619 3.960 -0.060 0.000 0.254 93 G HA3 -0.305 3.619 3.960 -0.060 0.000 0.254 93 G C 0.013 174.900 174.900 -0.021 0.000 0.982 93 G CA -0.263 44.834 45.100 -0.005 0.000 0.632 93 G HN 0.579 nan 8.290 nan 0.000 0.529 94 Y N 2.425 122.625 120.300 -0.167 0.000 2.544 94 Y HA 0.390 4.903 4.550 -0.062 0.000 0.330 94 Y C 0.950 176.779 175.900 -0.119 0.000 1.136 94 Y CA 0.750 58.745 58.100 -0.175 0.000 1.417 94 Y CB 0.627 38.920 38.460 -0.278 0.000 1.229 94 Y HN 0.307 nan 8.280 nan 0.000 0.532 95 N N 3.296 121.485 118.700 -0.852 0.000 2.381 95 N HA 0.381 5.085 4.740 -0.060 0.000 0.257 95 N C -0.252 174.795 175.510 -0.772 0.000 1.409 95 N CA 0.186 52.834 53.050 -0.669 0.000 0.836 95 N CB 0.585 38.889 38.487 -0.305 0.000 1.384 95 N HN 1.026 nan 8.380 nan 0.000 0.490 101 K N -0.768 119.751 120.400 0.198 0.000 3.077 101 K HA -0.183 4.100 4.320 -0.060 0.000 0.264 101 K C -0.498 175.968 176.600 -0.223 0.000 1.008 101 K CA 0.991 57.157 56.287 -0.201 0.000 0.740 101 K CB -0.600 31.892 32.500 -0.014 0.000 1.273 101 K HN 0.490 nan 8.250 nan 0.000 0.477 102 D N 1.612 121.967 120.400 -0.074 0.000 2.619 102 D HA 0.076 4.680 4.640 -0.060 0.000 0.224 102 D C -0.337 175.891 176.300 -0.120 0.000 1.133 102 D CA -0.199 53.738 54.000 -0.105 0.000 1.017 102 D CB 0.088 40.990 40.800 0.169 0.000 1.077 102 D HN 0.348 nan 8.370 nan 0.000 0.503 103 W N 1.363 122.426 121.300 -0.394 0.000 3.107 103 W HA 0.756 5.379 4.660 -0.062 0.000 0.331 103 W C -1.807 174.529 176.519 -0.305 0.000 1.204 103 W CA -1.389 55.770 57.345 -0.310 0.000 1.184 103 W CB 0.620 29.908 29.460 -0.288 0.000 1.421 103 W HN 0.146 nan 8.180 nan 0.000 0.544 104 A N 2.510 125.358 122.820 0.047 0.000 2.612 104 A HA 0.794 5.078 4.320 -0.060 0.000 0.293 104 A C -2.105 175.541 177.584 0.103 0.000 1.075 104 A CA -0.996 51.000 52.037 -0.069 0.000 0.680 104 A CB 1.761 20.618 19.000 -0.239 0.000 1.279 104 A HN 0.671 nan 8.150 nan 0.000 0.411 105 L N 1.196 122.467 121.223 0.080 0.000 2.346 105 L HA 0.644 4.948 4.340 -0.060 0.000 0.274 105 L C -0.900 175.979 176.870 0.015 0.000 1.007 105 L CA -0.526 54.348 54.840 0.057 0.000 0.818 105 L CB 1.838 43.935 42.059 0.065 0.000 1.284 105 L HN 0.596 nan 8.230 nan 0.000 0.424 106 I N 2.572 123.153 120.570 0.019 0.000 2.410 106 I HA 0.271 4.405 4.170 -0.060 0.000 0.286 106 I C -0.339 175.793 176.117 0.025 0.000 1.009 106 I CA -0.780 60.526 61.300 0.010 0.000 1.111 106 I CB 1.936 39.938 38.000 0.003 0.000 1.262 106 I HN 0.426 nan 8.210 nan 0.000 0.443 107 K N 7.198 127.611 120.400 0.021 0.000 2.276 107 K HA 0.514 4.797 4.320 -0.060 0.000 0.283 107 K C -1.096 175.517 176.600 0.022 0.000 1.044 107 K CA -0.026 56.279 56.287 0.029 0.000 0.944 107 K CB 0.633 33.148 32.500 0.025 0.000 1.012 107 K HN 0.516 nan 8.250 nan 0.000 0.472 108 L N 3.707 124.946 121.223 0.027 0.000 2.343 108 L HA 0.423 4.727 4.340 -0.060 0.000 0.275 108 L C 1.118 177.998 176.870 0.017 0.000 1.056 108 L CA -0.664 54.188 54.840 0.020 0.000 0.804 108 L CB 1.705 43.779 42.059 0.024 0.000 1.203 108 L HN 0.874 nan 8.230 nan 0.000 0.440 109 A N 2.125 124.952 122.820 0.010 0.000 2.066 109 A HA 0.008 4.292 4.320 -0.060 0.000 0.218 109 A C 0.676 178.266 177.584 0.010 0.000 1.157 109 A CA 1.015 53.058 52.037 0.009 0.000 0.670 109 A CB -0.021 18.981 19.000 0.004 0.000 0.804 109 A HN 0.810 nan 8.150 nan 0.000 0.453 110 Q N -0.850 118.957 119.800 0.011 0.000 2.416 110 Q HA 0.410 4.714 4.340 -0.060 0.000 0.281 110 Q C -2.963 173.047 176.000 0.017 0.000 1.067 110 Q CA -2.357 53.453 55.803 0.012 0.000 0.809 110 Q CB 2.754 31.497 28.738 0.007 0.000 1.418 110 Q HN 0.120 nan 8.270 nan 0.000 0.411 111 P HA 0.268 nan 4.420 nan 0.000 0.279 111 P C -0.783 176.530 177.300 0.022 0.000 1.252 111 P CA -0.234 62.880 63.100 0.024 0.000 0.811 111 P CB 1.117 32.831 31.700 0.023 0.000 1.035 112 I N 2.299 122.886 120.570 0.029 0.000 2.321 112 I HA 0.216 4.350 4.170 -0.060 0.000 0.291 112 I C 1.107 177.243 176.117 0.031 0.000 0.998 112 I CA -0.555 60.762 61.300 0.029 0.000 1.227 112 I CB 0.708 38.730 38.000 0.037 0.000 1.368 112 I HN 0.342 nan 8.210 nan 0.000 0.466 119 P HA 0.079 nan 4.420 nan 0.000 0.267 119 P C -0.264 177.120 177.300 0.140 0.000 1.200 119 P CA 0.314 63.474 63.100 0.099 0.000 0.772 119 P CB 0.423 32.203 31.700 0.134 0.000 0.855 120 T N 0.033 114.633 114.554 0.078 0.000 2.902 120 T HA 0.508 4.822 4.350 -0.060 0.000 0.280 120 T C -0.348 174.339 174.700 -0.022 0.000 0.992 120 T CA -0.828 61.293 62.100 0.035 0.000 1.015 120 T CB 0.615 69.442 68.868 -0.068 0.000 1.044 120 T HN 0.168 nan 8.240 nan 0.000 0.520 121 L N 1.542 122.672 121.223 -0.156 0.000 2.265 121 L HA 0.481 4.785 4.340 -0.060 0.000 0.289 121 L C 0.252 176.953 176.870 -0.281 0.000 1.033 121 L CA -0.644 53.955 54.840 -0.401 0.000 0.814 121 L CB 0.783 42.333 42.059 -0.848 0.000 1.203 121 L HN 0.835 nan 8.230 nan 0.000 0.423 122 K N 5.667 125.932 120.400 -0.224 0.000 2.355 122 K HA 0.321 4.605 4.320 -0.060 0.000 0.270 122 K C -0.364 176.161 176.600 -0.126 0.000 1.003 122 K CA -0.340 55.844 56.287 -0.171 0.000 0.957 122 K CB 0.498 32.924 32.500 -0.124 0.000 0.939 122 K HN 0.774 nan 8.250 nan 0.000 0.482 123 I N 0.168 120.704 120.570 -0.057 0.000 2.607 123 I HA 0.489 4.623 4.170 -0.060 0.000 0.305 123 I C -0.304 175.816 176.117 0.004 0.000 0.995 123 I CA -1.074 60.223 61.300 -0.004 0.000 1.148 123 I CB 1.893 39.939 38.000 0.078 0.000 1.323 123 I HN 0.596 nan 8.210 nan 0.000 0.461 124 A N 3.887 126.716 122.820 0.015 0.000 2.454 124 A HA 0.520 4.804 4.320 -0.060 0.000 0.260 124 A C 0.485 178.092 177.584 0.039 0.000 1.106 124 A CA 0.107 52.178 52.037 0.056 0.000 0.780 124 A CB -0.282 18.770 19.000 0.086 0.000 1.044 124 A HN 0.909 nan 8.150 nan 0.000 0.498 129 T N -1.255 113.267 114.554 -0.053 0.000 3.129 129 T HA 0.412 4.726 4.350 -0.060 0.000 0.251 129 T C 2.205 176.830 174.700 -0.126 0.000 1.117 129 T CA 0.763 62.824 62.100 -0.065 0.000 1.034 129 T CB -0.497 68.330 68.868 -0.068 0.000 0.968 129 T HN 1.113 nan 8.240 nan 0.000 0.526 130 A N 0.974 123.672 122.820 -0.204 0.000 2.032 130 A HA -0.046 4.237 4.320 -0.060 0.000 0.221 130 A C 1.457 178.706 177.584 -0.559 0.000 1.165 130 A CA 1.050 52.829 52.037 -0.429 0.000 0.645 130 A CB -0.853 17.777 19.000 -0.615 0.000 0.807 130 A HN 0.676 nan 8.150 nan 0.000 0.453 131 Y N -0.613 119.670 120.300 -0.027 0.000 2.555 131 Y HA 0.208 4.721 4.550 -0.061 0.000 0.259 131 Y C 0.270 176.198 175.900 0.045 0.000 1.179 131 Y CA -0.838 57.270 58.100 0.014 0.000 1.230 131 Y CB 0.007 38.494 38.460 0.044 0.000 1.146 131 Y HN 0.183 nan 8.280 nan 0.000 0.526 132 N N 2.847 121.558 118.700 0.019 0.000 3.254 132 N HA 0.129 4.833 4.740 -0.060 0.000 0.308 132 N C -0.719 174.529 175.510 -0.436 0.000 1.281 132 N CA 0.102 53.129 53.050 -0.038 0.000 1.212 132 N CB -0.283 38.155 38.487 -0.082 0.000 1.478 132 N HN 0.474 nan 8.380 nan 0.000 0.548 133 Q N -2.051 117.643 119.800 -0.176 0.000 2.791 133 Q HA 0.651 4.954 4.340 -0.060 0.000 0.280 133 Q C 0.002 175.829 176.000 -0.288 0.000 0.928 133 Q CA -0.726 54.778 55.803 -0.499 0.000 0.819 133 Q CB 0.562 29.052 28.738 -0.414 0.000 1.552 133 Q HN 0.167 nan 8.270 nan 0.000 0.410 134 G N -0.041 108.565 108.800 -0.323 0.000 2.512 134 G HA2 0.008 3.932 3.960 -0.060 0.000 0.210 134 G HA3 0.008 3.932 3.960 -0.060 0.000 0.210 134 G C -0.950 173.624 174.900 -0.544 0.000 1.295 134 G CA -0.415 44.509 45.100 -0.293 0.000 0.934 134 G HN 1.008 nan 8.290 nan 0.000 0.554 135 T N 1.456 115.790 114.554 -0.367 0.000 2.749 135 T HA 0.625 4.938 4.350 -0.060 0.000 0.287 135 T C 0.003 174.550 174.700 -0.256 0.000 0.970 135 T CA 0.072 61.973 62.100 -0.331 0.000 0.980 135 T CB 0.443 69.237 68.868 -0.124 0.000 0.924 135 T HN 0.444 nan 8.240 nan 0.000 0.456 136 F N 0.977 120.879 119.950 -0.079 0.000 2.411 136 F HA 0.548 5.037 4.527 -0.063 0.000 0.324 136 F C 1.175 176.787 175.800 -0.314 0.000 1.086 136 F CA -1.120 56.764 58.000 -0.194 0.000 1.028 136 F CB 1.400 40.250 39.000 -0.250 0.000 1.284 136 F HN 0.278 nan 8.300 nan 0.000 0.501 137 T N 1.625 115.944 114.554 -0.391 0.000 2.841 137 T HA 0.578 4.892 4.350 -0.060 0.000 0.283 137 T C -0.791 173.342 174.700 -0.945 0.000 1.000 137 T CA -0.674 60.979 62.100 -0.745 0.000 0.977 137 T CB 1.665 69.783 68.868 -1.250 0.000 0.979 137 T HN 0.478 nan 8.240 nan 0.000 0.446 138 V N -0.448 119.136 119.914 -0.550 0.000 3.001 138 V HA 1.085 5.169 4.120 -0.060 0.000 0.314 138 V C -0.678 175.276 176.094 -0.234 0.000 1.099 138 V CA -1.305 60.799 62.300 -0.327 0.000 0.989 138 V CB 1.464 33.232 31.823 -0.092 0.000 1.040 138 V HN 1.190 nan 8.190 nan 0.000 0.434 139 A N 0.701 123.462 122.820 -0.098 0.000 2.589 139 A HA 1.054 5.338 4.320 -0.060 0.000 0.296 139 A C -0.210 177.313 177.584 -0.102 0.000 1.062 139 A CA 0.002 51.971 52.037 -0.113 0.000 0.686 139 A CB 1.493 20.410 19.000 -0.139 0.000 1.282 139 A HN 2.564 nan 8.150 nan 0.000 0.404 140 G N -0.648 108.023 108.800 -0.216 0.000 2.356 140 G HA2 0.434 4.358 3.960 -0.060 0.000 0.294 140 G HA3 0.434 4.358 3.960 -0.060 0.000 0.294 140 G C -0.840 173.944 174.900 -0.194 0.000 1.423 140 G CA -0.455 44.553 45.100 -0.152 0.000 0.806 140 G HN 0.809 nan 8.290 nan 0.000 0.527 141 W N 1.084 122.423 121.300 0.065 0.000 3.102 141 W HA 0.367 4.992 4.660 -0.060 0.000 0.401 141 W C 1.111 177.660 176.519 0.050 0.000 1.070 141 W CA -0.134 57.245 57.345 0.056 0.000 1.921 141 W CB 0.880 30.362 29.460 0.037 0.000 1.118 141 W HN 0.799 nan 8.180 nan 0.000 0.647 142 G N 0.911 109.846 108.800 0.226 0.000 2.611 142 G HA2 0.362 4.286 3.960 -0.060 0.000 0.273 142 G HA3 0.362 4.286 3.960 -0.060 0.000 0.273 142 G C 0.041 175.014 174.900 0.122 0.000 1.305 142 G CA -0.411 44.783 45.100 0.156 0.000 1.010 142 G HN 0.062 nan 8.290 nan 0.000 0.509 143 A N -0.072 122.805 122.820 0.096 0.000 2.498 143 A HA 0.271 4.554 4.320 -0.060 0.000 0.239 143 A C 1.183 178.809 177.584 0.070 0.000 1.068 143 A CA 0.281 52.366 52.037 0.079 0.000 0.766 143 A CB 0.137 19.177 19.000 0.065 0.000 1.003 143 A HN 0.834 nan 8.150 nan 0.000 0.497 144 N N 0.826 119.566 118.700 0.065 0.000 2.235 144 N HA 0.074 4.778 4.740 -0.060 0.000 0.209 144 N C -0.103 175.434 175.510 0.046 0.000 1.122 144 N CA -0.106 52.977 53.050 0.055 0.000 0.845 144 N CB 0.037 38.558 38.487 0.057 0.000 1.004 144 N HN 0.752 nan 8.380 nan 0.000 0.499 145 R N -1.715 118.812 120.500 0.045 0.000 2.594 145 R HA 0.349 4.653 4.340 -0.060 0.000 0.265 145 R C -0.760 175.563 176.300 0.038 0.000 1.070 145 R CA -0.845 55.277 56.100 0.037 0.000 0.909 145 R CB 1.248 31.568 30.300 0.033 0.000 1.243 145 R HN -0.015 nan 8.270 nan 0.000 0.455 149 G N 0.675 109.498 108.800 0.038 0.000 2.588 149 G HA2 0.483 4.406 3.960 -0.060 0.000 0.281 149 G HA3 0.483 4.406 3.960 -0.060 0.000 0.281 149 G C 0.244 175.172 174.900 0.046 0.000 1.236 149 G CA 0.243 45.367 45.100 0.041 0.000 0.969 149 G HN 0.295 nan 8.290 nan 0.000 0.504 150 S N -0.338 115.391 115.700 0.048 0.000 2.614 150 S HA 0.264 4.698 4.470 -0.060 0.000 0.265 150 S C 0.359 174.999 174.600 0.066 0.000 1.303 150 S CA -0.579 57.651 58.200 0.050 0.000 1.000 150 S CB 1.029 64.256 63.200 0.045 0.000 0.935 150 S HN 0.530 nan 8.310 nan 0.000 0.551 151 Q N 1.134 120.975 119.800 0.068 0.000 2.471 151 Q HA 0.258 4.561 4.340 -0.060 0.000 0.223 151 Q C -0.173 175.895 176.000 0.112 0.000 1.045 151 Q CA -0.046 55.815 55.803 0.096 0.000 0.956 151 Q CB 0.272 29.058 28.738 0.080 0.000 1.249 151 Q HN 0.521 nan 8.270 nan 0.000 0.549 152 Q N 0.664 120.569 119.800 0.174 0.000 2.257 152 Q HA 0.283 4.587 4.340 -0.060 0.000 0.262 152 Q C 0.691 176.823 176.000 0.220 0.000 0.997 152 Q CA -0.330 55.593 55.803 0.201 0.000 0.873 152 Q CB 1.728 30.608 28.738 0.238 0.000 1.312 152 Q HN 0.613 nan 8.270 nan 0.000 0.450 153 R N 0.831 121.402 120.500 0.119 0.000 2.093 153 R HA 0.009 4.313 4.340 -0.060 0.000 0.224 153 R C -0.251 176.034 176.300 -0.025 0.000 1.101 153 R CA 1.023 57.072 56.100 -0.085 0.000 0.979 153 R CB 0.405 30.495 30.300 -0.350 0.000 0.877 153 R HN 0.452 nan 8.270 nan 0.000 0.441 154 Y N 0.478 120.944 120.300 0.276 0.000 2.360 154 Y HA 0.258 4.771 4.550 -0.061 0.000 0.337 154 Y C -0.286 175.661 175.900 0.078 0.000 1.039 154 Y CA -1.371 56.869 58.100 0.234 0.000 1.109 154 Y CB 1.362 39.886 38.460 0.107 0.000 1.201 154 Y HN -0.061 nan 8.280 nan 0.000 0.458 155 L N 4.553 125.774 121.223 -0.003 0.000 2.540 155 L HA 0.154 4.458 4.340 -0.060 0.000 0.276 155 L C -0.953 175.772 176.870 -0.242 0.000 1.212 155 L CA 0.566 55.015 54.840 -0.651 0.000 0.893 155 L CB -0.209 41.423 42.059 -0.711 0.000 1.138 155 L HN 0.526 nan 8.230 nan 0.000 0.491 156 L N 5.834 126.916 121.223 -0.236 0.000 2.334 156 L HA 0.609 4.913 4.340 -0.060 0.000 0.273 156 L C -0.304 176.524 176.870 -0.069 0.000 1.013 156 L CA -0.914 53.878 54.840 -0.080 0.000 0.816 156 L CB 1.617 43.659 42.059 -0.028 0.000 1.278 156 L HN 0.668 nan 8.230 nan 0.000 0.431 157 K N 1.407 121.809 120.400 0.003 0.000 2.395 157 K HA 0.983 5.266 4.320 -0.060 0.000 0.247 157 K C -1.369 175.233 176.600 0.003 0.000 0.973 157 K CA -0.827 55.472 56.287 0.020 0.000 0.828 157 K CB 2.771 35.395 32.500 0.206 0.000 1.272 157 K HN 0.615 nan 8.250 nan 0.000 0.439 158 A N 1.472 124.267 122.820 -0.042 0.000 2.599 158 A HA 0.541 4.825 4.320 -0.060 0.000 0.290 158 A C -1.823 175.720 177.584 -0.067 0.000 1.101 158 A CA -1.129 50.892 52.037 -0.027 0.000 0.674 158 A CB 1.481 20.476 19.000 -0.008 0.000 1.277 158 A HN 0.838 nan 8.150 nan 0.000 0.419 159 N N -0.666 118.014 118.700 -0.034 0.000 2.342 159 N HA 0.610 5.314 4.740 -0.060 0.000 0.293 159 N C -0.956 174.539 175.510 -0.024 0.000 1.026 159 N CA -0.518 52.505 53.050 -0.044 0.000 0.857 159 N CB 2.454 40.930 38.487 -0.018 0.000 1.256 159 N HN 0.792 nan 8.380 nan 0.000 0.484 160 V N -0.130 119.768 119.914 -0.026 0.000 2.789 160 V HA 0.766 4.850 4.120 -0.060 0.000 0.311 160 V C -2.673 173.388 176.094 -0.055 0.000 1.073 160 V CA -2.355 59.946 62.300 0.001 0.000 0.921 160 V CB 2.244 34.101 31.823 0.057 0.000 1.009 160 V HN 0.499 nan 8.190 nan 0.000 0.426 161 P HA 0.312 nan 4.420 nan 0.000 0.286 161 P C -0.583 176.618 177.300 -0.165 0.000 1.261 161 P CA -0.383 62.617 63.100 -0.167 0.000 0.821 161 P CB 1.265 32.908 31.700 -0.096 0.000 1.013 162 F N 3.450 123.113 119.950 -0.479 0.000 2.602 162 F HA 0.159 4.655 4.527 -0.052 0.000 0.367 162 F C -0.725 174.991 175.800 -0.141 0.000 1.126 162 F CA 0.491 58.344 58.000 -0.246 0.000 1.321 162 F CB 0.357 39.179 39.000 -0.297 0.000 1.094 162 F HN 0.037 nan 8.300 nan 0.000 0.594 163 V N 6.166 125.430 119.914 -1.084 0.000 2.531 163 V HA 0.283 4.367 4.120 -0.060 0.000 0.301 163 V C -0.338 174.956 176.094 -1.333 0.000 1.034 163 V CA -0.677 61.008 62.300 -1.026 0.000 0.865 163 V CB 1.592 32.843 31.823 -0.953 0.000 0.995 163 V HN 1.011 nan 8.190 nan 0.000 0.424 164 S N 2.422 117.609 115.700 -0.856 0.000 2.569 164 S HA 0.034 4.468 4.470 -0.060 0.000 0.274 164 S C 0.783 175.221 174.600 -0.270 0.000 1.353 164 S CA -0.198 57.748 58.200 -0.423 0.000 1.023 164 S CB 0.570 63.705 63.200 -0.108 0.000 0.876 164 S HN 0.711 nan 8.310 nan 0.000 0.540 165 D N 1.745 122.105 120.400 -0.066 0.000 2.182 165 D HA -0.064 4.539 4.640 -0.060 0.000 0.201 165 D C 2.160 178.461 176.300 0.001 0.000 0.986 165 D CA 1.689 55.687 54.000 -0.002 0.000 0.847 165 D CB -0.750 40.092 40.800 0.070 0.000 0.942 165 D HN 0.724 nan 8.370 nan 0.000 0.467 166 A N 1.013 123.829 122.820 -0.007 0.000 1.898 166 A HA -0.009 4.275 4.320 -0.060 0.000 0.216 166 A C 2.331 179.911 177.584 -0.007 0.000 1.181 166 A CA 2.016 54.057 52.037 0.007 0.000 0.620 166 A CB -0.635 18.371 19.000 0.010 0.000 0.819 166 A HN 0.229 nan 8.150 nan 0.000 0.442 167 A N -1.376 121.403 122.820 -0.067 0.000 1.933 167 A HA -0.193 4.091 4.320 -0.060 0.000 0.218 167 A C 2.336 179.919 177.584 -0.002 0.000 1.175 167 A CA 1.619 53.617 52.037 -0.064 0.000 0.628 167 A CB -1.301 17.574 19.000 -0.208 0.000 0.814 167 A HN 0.645 nan 8.150 nan 0.000 0.444 168 c N -1.009 117.539 118.600 -0.086 0.000 2.435 168 c HA 0.019 4.552 4.570 -0.060 0.000 0.279 168 c C 2.792 176.986 174.090 0.174 0.000 1.321 168 c CA 1.177 57.547 56.329 0.069 0.000 1.752 168 c CB -1.254 41.275 42.510 0.031 0.000 1.959 168 c HN 0.673 nan 8.230 nan 0.000 0.500 169 R N 0.646 121.219 120.500 0.122 0.000 2.115 169 R HA -0.088 4.216 4.340 -0.060 0.000 0.226 169 R C 2.318 178.681 176.300 0.106 0.000 1.100 169 R CA 1.796 57.983 56.100 0.144 0.000 0.980 169 R CB -0.189 30.174 30.300 0.106 0.000 0.875 169 R HN 0.703 nan 8.270 nan 0.000 0.445 170 S N -0.413 115.329 115.700 0.069 0.000 2.423 170 S HA -0.027 4.407 4.470 -0.060 0.000 0.231 170 S C 1.981 176.578 174.600 -0.004 0.000 1.014 170 S CA 0.793 59.016 58.200 0.039 0.000 0.965 170 S CB 0.120 63.340 63.200 0.034 0.000 0.785 170 S HN 0.395 nan 8.310 nan 0.000 0.495 171 A N 0.061 122.852 122.820 -0.048 0.000 1.935 171 A HA 0.287 4.571 4.320 -0.060 0.000 0.214 171 A C 1.514 178.884 177.584 -0.356 0.000 1.178 171 A CA 0.702 52.546 52.037 -0.322 0.000 0.640 171 A CB -0.460 18.182 19.000 -0.597 0.000 0.825 171 A HN 0.622 nan 8.150 nan 0.000 0.447 172 Y N -1.274 119.124 120.300 0.162 0.000 2.527 172 Y HA 0.403 4.927 4.550 -0.044 0.000 0.247 172 Y C 1.754 177.746 175.900 0.154 0.000 1.138 172 Y CA -0.319 57.902 58.100 0.202 0.000 1.228 172 Y CB -0.214 38.467 38.460 0.369 0.000 1.252 172 Y HN 0.460 nan 8.280 nan 0.000 0.531 173 G N 1.466 110.410 108.800 0.240 0.000 2.596 173 G HA2 -0.412 3.512 3.960 -0.060 0.000 0.295 173 G HA3 -0.412 3.512 3.960 -0.060 0.000 0.295 173 G C 0.989 175.984 174.900 0.158 0.000 1.240 173 G CA 0.624 45.819 45.100 0.159 0.000 0.985 173 G HN 0.319 nan 8.290 nan 0.000 0.555 174 N N 1.220 119.984 118.700 0.108 0.000 2.573 174 N HA -0.031 4.673 4.740 -0.060 0.000 0.187 174 N C 1.878 177.435 175.510 0.078 0.000 1.107 174 N CA 1.272 54.372 53.050 0.083 0.000 0.918 174 N CB -0.056 38.458 38.487 0.046 0.000 0.966 174 N HN 0.763 nan 8.380 nan 0.000 0.448 175 E N 0.158 120.417 120.200 0.099 0.000 2.150 175 E HA -0.089 4.225 4.350 -0.060 0.000 0.193 175 E C 1.033 177.714 176.600 0.135 0.000 0.985 175 E CA 0.154 56.568 56.400 0.022 0.000 0.814 175 E CB 0.168 29.831 29.700 -0.061 0.000 0.752 175 E HN 0.154 nan 8.360 nan 0.000 0.466 176 L N -1.002 120.388 121.223 0.279 0.000 2.739 176 L HA 0.241 4.545 4.340 -0.060 0.000 0.175 176 L C 0.836 177.839 176.870 0.222 0.000 1.140 176 L CA 1.179 56.221 54.840 0.336 0.000 1.033 176 L CB 0.674 42.923 42.059 0.317 0.000 1.834 176 L HN -0.013 nan 8.230 nan 0.000 0.498 177 A N -1.194 121.714 122.820 0.148 0.000 1.780 177 A HA 0.099 4.383 4.320 -0.060 0.000 0.208 177 A C 1.381 179.036 177.584 0.119 0.000 1.761 177 A CA 0.436 52.552 52.037 0.132 0.000 1.183 177 A CB -0.687 18.376 19.000 0.105 0.000 1.162 177 A HN 0.823 nan 8.150 nan 0.000 0.472 178 N N -0.015 118.743 118.700 0.096 0.000 2.521 178 N HA -0.031 4.673 4.740 -0.060 0.000 0.188 178 N C 0.486 176.022 175.510 0.044 0.000 1.146 178 N CA 0.895 53.980 53.050 0.058 0.000 0.893 178 N CB 0.016 38.519 38.487 0.026 0.000 0.975 178 N HN 0.590 nan 8.380 nan 0.000 0.451 179 E N -0.110 120.176 120.200 0.143 0.000 2.601 179 E HA 0.179 4.492 4.350 -0.060 0.000 0.219 179 E C -0.662 176.150 176.600 0.353 0.000 0.964 179 E CA 0.007 56.564 56.400 0.262 0.000 1.050 179 E CB 0.716 30.694 29.700 0.463 0.000 1.068 179 E HN 0.413 nan 8.360 nan 0.000 0.496 180 E N 1.285 121.636 120.200 0.252 0.000 2.292 180 E HA 0.483 4.797 4.350 -0.060 0.000 0.272 180 E C -1.354 175.360 176.600 0.190 0.000 0.881 180 E CA -0.540 56.003 56.400 0.237 0.000 0.754 180 E CB 3.056 32.898 29.700 0.237 0.000 1.201 180 E HN -0.013 nan 8.360 nan 0.000 0.425 181 I N 2.050 122.738 120.570 0.197 0.000 2.474 181 I HA 0.442 4.576 4.170 -0.060 0.000 0.294 181 I C -1.009 175.230 176.117 0.202 0.000 1.005 181 I CA -0.496 60.928 61.300 0.208 0.000 1.113 181 I CB 0.732 38.861 38.000 0.215 0.000 1.289 181 I HN 0.613 nan 8.210 nan 0.000 0.436 182 c N 5.874 124.527 118.600 0.089 0.000 2.399 182 c HA 1.000 5.534 4.570 -0.060 0.000 0.348 182 c C 0.150 174.265 174.090 0.041 0.000 1.183 182 c CA -0.281 56.086 56.329 0.064 0.000 2.023 182 c CB 0.904 43.350 42.510 -0.105 0.000 2.361 182 c HN 0.884 nan 8.230 nan 0.000 0.521 183 A N 0.902 123.823 122.820 0.169 0.000 2.589 183 A HA 0.949 5.233 4.320 -0.060 0.000 0.296 183 A C -0.336 177.383 177.584 0.225 0.000 1.062 183 A CA 0.383 52.505 52.037 0.142 0.000 0.686 183 A CB 1.060 20.178 19.000 0.197 0.000 1.282 183 A HN 2.359 nan 8.150 nan 0.000 0.404 184 G N -0.314 108.583 108.800 0.162 0.000 2.278 184 G HA2 0.469 4.393 3.960 -0.060 0.000 0.265 184 G HA3 0.469 4.393 3.960 -0.060 0.000 0.265 184 G C 0.720 175.758 174.900 0.229 0.000 1.329 184 G CA 0.788 46.017 45.100 0.215 0.000 1.017 184 G HN 2.432 nan 8.290 nan 0.000 0.472 185 T N -1.094 113.451 114.554 -0.014 0.000 5.331 185 T HA 0.224 4.538 4.350 -0.060 0.000 0.233 185 T C 2.580 177.263 174.700 -0.029 0.000 1.058 185 T CA 2.043 64.127 62.100 -0.026 0.000 1.816 185 T CB -1.619 67.243 68.868 -0.009 0.000 1.685 185 T HN 2.841 nan 8.240 nan 0.000 0.900 186 G N -0.042 108.738 108.800 -0.033 0.000 2.750 186 G HA2 0.290 4.214 3.960 -0.060 0.000 0.228 186 G HA3 0.290 4.214 3.960 -0.060 0.000 0.228 186 G C 1.028 175.929 174.900 0.001 0.000 1.367 186 G CA 0.478 45.563 45.100 -0.024 0.000 0.871 186 G HN 2.186 nan 8.290 nan 0.000 0.560 187 G N -3.589 105.215 108.800 0.006 0.000 2.284 187 G HA2 0.145 4.069 3.960 -0.060 0.000 0.216 187 G HA3 0.145 4.069 3.960 -0.060 0.000 0.216 187 G C 0.331 175.245 174.900 0.022 0.000 1.009 187 G CA 1.025 46.133 45.100 0.013 0.000 0.625 187 G HN 2.129 nan 8.290 nan 0.000 0.501 188 V N 1.126 121.059 119.914 0.031 0.000 2.623 188 V HA 0.790 4.873 4.120 -0.060 0.000 0.304 188 V C -0.703 175.426 176.094 0.059 0.000 1.054 188 V CA -0.076 62.248 62.300 0.039 0.000 0.882 188 V CB 1.938 33.781 31.823 0.033 0.000 1.002 188 V HN 0.508 nan 8.190 nan 0.000 0.424 189 D N 1.426 121.865 120.400 0.065 0.000 2.764 189 D HA 0.405 5.009 4.640 -0.060 0.000 0.293 189 D C -0.378 175.977 176.300 0.091 0.000 1.287 189 D CA -0.023 54.033 54.000 0.094 0.000 0.768 189 D CB 2.122 42.969 40.800 0.077 0.000 1.288 189 D HN 0.663 nan 8.370 nan 0.000 0.426 190 T N -1.514 113.109 114.554 0.117 0.000 2.847 190 T HA 0.668 4.982 4.350 -0.060 0.000 0.279 190 T C 0.375 175.111 174.700 0.060 0.000 0.984 190 T CA -0.474 61.682 62.100 0.094 0.000 0.988 190 T CB 1.275 70.215 68.868 0.120 0.000 1.040 190 T HN 0.562 nan 8.240 nan 0.000 0.528 191 c N -0.060 118.577 118.600 0.063 0.000 3.316 191 c HA 0.534 5.068 4.570 -0.060 0.000 0.360 191 c C -1.078 173.054 174.090 0.071 0.000 1.560 191 c CA -0.623 55.742 56.329 0.059 0.000 1.229 191 c CB 1.282 43.828 42.510 0.059 0.000 1.823 191 c HN 1.002 nan 8.230 nan 0.000 0.440 192 Q N 0.692 120.533 119.800 0.070 0.000 2.269 192 Q HA 0.407 4.711 4.340 -0.060 0.000 0.300 192 Q C 0.983 177.039 176.000 0.093 0.000 1.070 192 Q CA 2.165 58.016 55.803 0.079 0.000 0.957 192 Q CB 0.116 28.893 28.738 0.066 0.000 1.131 192 Q HN 1.549 nan 8.270 nan 0.000 0.377 193 G N 2.772 111.636 108.800 0.106 0.000 2.213 193 G HA2 -0.223 3.701 3.960 -0.060 0.000 0.226 193 G HA3 -0.223 3.701 3.960 -0.060 0.000 0.226 193 G C 0.484 175.471 174.900 0.146 0.000 0.992 193 G CA 0.148 45.319 45.100 0.119 0.000 0.632 193 G HN 0.621 nan 8.290 nan 0.000 0.511 194 D N 0.883 121.363 120.400 0.133 0.000 2.354 194 D HA 0.217 4.821 4.640 -0.060 0.000 0.209 194 D C 1.340 177.718 176.300 0.130 0.000 1.015 194 D CA 0.599 54.682 54.000 0.138 0.000 0.867 194 D CB 0.182 41.050 40.800 0.112 0.000 0.933 194 D HN 0.326 nan 8.370 nan 0.000 0.520 195 S N -0.440 115.336 115.700 0.127 0.000 2.573 195 S HA 0.244 4.677 4.470 -0.060 0.000 0.297 195 S C 1.565 176.188 174.600 0.039 0.000 1.280 195 S CA 1.008 59.281 58.200 0.121 0.000 1.061 195 S CB 0.749 64.083 63.200 0.223 0.000 0.812 195 S HN 0.501 nan 8.310 nan 0.000 0.500 196 G N 2.405 111.211 108.800 0.010 0.000 2.268 196 G HA2 -0.201 3.723 3.960 -0.060 0.000 0.240 196 G HA3 -0.201 3.723 3.960 -0.060 0.000 0.240 196 G C 0.464 175.410 174.900 0.076 0.000 1.010 196 G CA 0.023 45.117 45.100 -0.011 0.000 0.618 196 G HN 1.161 nan 8.290 nan 0.000 0.516 197 G N 1.365 110.238 108.800 0.121 0.000 2.636 197 G HA2 0.531 4.455 3.960 -0.060 0.000 0.246 197 G HA3 0.531 4.455 3.960 -0.060 0.000 0.246 197 G C -1.810 173.185 174.900 0.160 0.000 1.216 197 G CA 0.024 45.216 45.100 0.154 0.000 0.854 197 G HN 0.429 nan 8.290 nan 0.000 0.572 198 P HA 0.269 nan 4.420 nan 0.000 0.286 198 P C -0.770 176.652 177.300 0.203 0.000 1.261 198 P CA -0.470 62.724 63.100 0.157 0.000 0.821 198 P CB 1.602 33.347 31.700 0.075 0.000 1.013 199 M N 5.043 124.672 119.600 0.048 0.000 2.227 199 M HA 0.556 5.000 4.480 -0.060 0.000 0.335 199 M C -1.422 174.768 176.300 -0.183 0.000 1.053 199 M CA -0.651 54.505 55.300 -0.239 0.000 0.973 199 M CB 0.443 32.687 32.600 -0.593 0.000 1.623 199 M HN 0.342 nan 8.290 nan 0.000 0.434 200 F N 2.196 121.963 119.950 -0.304 0.000 2.685 200 F HA 0.903 5.395 4.527 -0.057 0.000 0.315 200 F C -1.238 174.569 175.800 0.012 0.000 1.126 200 F CA -1.117 56.757 58.000 -0.210 0.000 0.950 200 F CB 1.213 40.032 39.000 -0.301 0.000 1.360 200 F HN 0.686 nan 8.300 nan 0.000 0.469 201 R N -0.201 120.524 120.500 0.375 0.000 2.747 201 R HA 0.545 4.848 4.340 -0.060 0.000 0.272 201 R C -1.656 174.941 176.300 0.494 0.000 1.032 201 R CA -1.398 55.002 56.100 0.499 0.000 0.896 201 R CB 1.010 31.550 30.300 0.399 0.000 1.253 201 R HN 0.371 nan 8.270 nan 0.000 0.461 202 K N 0.848 121.408 120.400 0.267 0.000 2.202 202 K HA 0.097 4.381 4.320 -0.060 0.000 0.264 202 K C -0.351 176.119 176.600 -0.215 0.000 1.010 202 K CA 0.011 56.254 56.287 -0.074 0.000 0.940 202 K CB 1.047 33.420 32.500 -0.212 0.000 0.983 202 K HN 0.777 nan 8.250 nan 0.000 0.475 203 D N 0.518 120.707 120.400 -0.351 0.000 2.685 203 D HA 0.043 4.647 4.640 -0.060 0.000 0.254 203 D C 0.800 177.036 176.300 -0.107 0.000 1.414 203 D CA 0.453 54.122 54.000 -0.552 0.000 1.145 203 D CB -0.975 39.425 40.800 -0.667 0.000 0.941 203 D HN 0.338 nan 8.370 nan 0.000 0.250 204 A N -0.029 122.774 122.820 -0.029 0.000 2.395 204 A HA -0.321 3.963 4.320 -0.060 0.000 0.340 204 A C 0.894 178.424 177.584 -0.089 0.000 1.498 204 A CA 2.350 54.358 52.037 -0.049 0.000 1.263 204 A CB -2.000 16.975 19.000 -0.041 0.000 0.746 204 A HN 0.722 nan 8.150 nan 0.000 0.404 205 D N -2.251 118.074 120.400 -0.124 0.000 2.907 205 D HA -0.146 4.457 4.640 -0.060 0.000 0.226 205 D C -0.207 175.939 176.300 -0.257 0.000 1.141 205 D CA 1.801 55.687 54.000 -0.189 0.000 0.779 205 D CB -1.341 39.369 40.800 -0.150 0.000 1.095 205 D HN 0.884 nan 8.370 nan 0.000 0.430 206 E N -0.520 119.544 120.200 -0.227 0.000 2.191 206 E HA 0.449 4.763 4.350 -0.060 0.000 0.274 206 E C -0.126 176.362 176.600 -0.187 0.000 0.948 206 E CA -0.918 55.361 56.400 -0.201 0.000 0.802 206 E CB 0.699 30.332 29.700 -0.111 0.000 1.137 206 E HN 0.195 nan 8.360 nan 0.000 0.397 207 W N 2.655 123.942 121.300 -0.021 0.000 2.181 207 W HA 0.262 4.886 4.660 -0.060 0.000 0.335 207 W C 0.222 176.641 176.519 -0.167 0.000 1.310 207 W CA -0.189 57.138 57.345 -0.029 0.000 1.226 207 W CB 0.458 29.884 29.460 -0.057 0.000 1.155 207 W HN 0.284 nan 8.180 nan 0.000 0.565 208 I N 2.198 122.849 120.570 0.136 0.000 2.619 208 I HA 0.132 4.266 4.170 -0.060 0.000 0.292 208 I C -0.688 175.427 176.117 -0.004 0.000 1.100 208 I CA -1.020 60.251 61.300 -0.048 0.000 1.043 208 I CB 1.800 39.680 38.000 -0.201 0.000 1.239 208 I HN 0.366 nan 8.210 nan 0.000 0.420 209 Q N 5.513 125.272 119.800 -0.068 0.000 2.314 209 Q HA 0.277 4.581 4.340 -0.060 0.000 0.257 209 Q C 0.164 176.135 176.000 -0.049 0.000 0.975 209 Q CA -0.341 55.430 55.803 -0.053 0.000 0.933 209 Q CB 1.340 30.024 28.738 -0.090 0.000 1.195 209 Q HN 0.691 nan 8.270 nan 0.000 0.426 210 V N 0.822 120.669 119.914 -0.111 0.000 3.621 210 V HA 0.564 4.648 4.120 -0.060 0.000 0.263 210 V C 0.463 176.463 176.094 -0.157 0.000 1.272 210 V CA 0.682 62.887 62.300 -0.159 0.000 1.080 210 V CB 0.473 32.108 31.823 -0.313 0.000 0.816 210 V HN 0.608 nan 8.190 nan 0.000 0.451 211 G N -0.307 108.405 108.800 -0.147 0.000 2.684 211 G HA2 0.730 4.653 3.960 -0.060 0.000 0.290 211 G HA3 0.730 4.653 3.960 -0.060 0.000 0.290 211 G C -1.759 173.198 174.900 0.094 0.000 1.425 211 G CA -0.836 44.252 45.100 -0.020 0.000 0.822 211 G HN 0.161 nan 8.290 nan 0.000 0.482 212 I N 0.726 121.423 120.570 0.212 0.000 2.466 212 I HA 0.257 4.390 4.170 -0.060 0.000 0.289 212 I C 0.058 176.339 176.117 0.273 0.000 1.026 212 I CA -1.058 60.366 61.300 0.206 0.000 1.078 212 I CB 2.334 40.424 38.000 0.149 0.000 1.249 212 I HN 0.166 nan 8.210 nan 0.000 0.429 213 V N 5.230 125.301 119.914 0.262 0.000 2.506 213 V HA -0.068 4.016 4.120 -0.060 0.000 0.296 213 V C 0.935 177.052 176.094 0.039 0.000 1.004 213 V CA 0.822 63.157 62.300 0.058 0.000 1.150 213 V CB 0.643 32.528 31.823 0.103 0.000 0.911 213 V HN 0.974 nan 8.190 nan 0.000 0.476 214 S N 5.174 120.817 115.700 -0.094 0.000 2.811 214 S HA 0.326 4.759 4.470 -0.060 0.000 0.237 214 S C 0.037 174.749 174.600 0.187 0.000 1.038 214 S CA 0.115 58.416 58.200 0.169 0.000 0.881 214 S CB 0.490 63.803 63.200 0.188 0.000 0.815 214 S HN 0.895 nan 8.310 nan 0.000 0.582 215 W N -0.629 120.555 121.300 -0.193 0.000 2.881 215 W HA 0.595 5.217 4.660 -0.063 0.000 0.380 215 W C -0.520 175.866 176.519 -0.222 0.000 1.170 215 W CA -0.499 56.719 57.345 -0.212 0.000 1.171 215 W CB 0.221 29.538 29.460 -0.239 0.000 1.464 215 W HN 0.459 nan 8.180 nan 0.000 0.574 216 G N 0.003 108.894 108.800 0.151 0.000 2.495 216 G HA2 0.410 4.334 3.960 -0.060 0.000 0.294 216 G HA3 0.410 4.334 3.960 -0.060 0.000 0.294 216 G C -2.212 172.824 174.900 0.226 0.000 1.397 216 G CA -0.750 44.353 45.100 0.006 0.000 0.790 216 G HN 0.759 nan 8.290 nan 0.000 0.486 220 c N 0.768 119.396 118.600 0.046 0.000 3.246 220 c HA 0.816 5.349 4.570 -0.060 0.000 0.204 220 c C 0.190 174.299 174.090 0.032 0.000 1.879 220 c CA -0.535 55.819 56.329 0.042 0.000 1.318 220 c CB -1.384 41.153 42.510 0.043 0.000 2.288 220 c HN 0.638 nan 8.230 nan 0.000 0.530 221 R N 0.088 120.580 120.500 -0.014 0.000 3.321 221 R HA 0.144 4.447 4.340 -0.060 0.000 0.271 221 R C -1.407 174.842 176.300 -0.086 0.000 0.994 221 R CA -0.810 55.268 56.100 -0.036 0.000 0.920 221 R CB 0.938 31.221 30.300 -0.028 0.000 1.271 221 R HN 0.283 nan 8.270 nan 0.000 0.531 222 K N 0.534 120.884 120.400 -0.083 0.000 2.448 222 K HA 0.195 4.479 4.320 -0.060 0.000 0.278 222 K C 0.997 177.478 176.600 -0.199 0.000 1.009 222 K CA 1.289 57.506 56.287 -0.118 0.000 0.995 222 K CB 0.501 32.953 32.500 -0.080 0.000 0.917 222 K HN 0.857 nan 8.250 nan 0.000 0.481 223 G N 2.253 110.864 108.800 -0.315 0.000 2.189 223 G HA2 -0.264 3.660 3.960 -0.060 0.000 0.267 223 G HA3 -0.264 3.660 3.960 -0.060 0.000 0.267 223 G C -0.189 174.289 174.900 -0.703 0.000 0.975 223 G CA 0.224 45.036 45.100 -0.479 0.000 0.644 223 G HN 0.468 nan 8.290 nan 0.000 0.537 224 K N 0.645 120.700 120.400 -0.575 0.000 2.562 224 K HA 0.395 4.679 4.320 -0.060 0.000 0.206 224 K C -0.082 176.377 176.600 -0.236 0.000 1.033 224 K CA -0.721 55.314 56.287 -0.420 0.000 1.029 224 K CB 0.387 32.825 32.500 -0.104 0.000 1.393 224 K HN 0.333 nan 8.250 nan 0.000 0.539 225 Y N 0.006 120.297 120.300 -0.015 0.000 2.459 225 Y HA 0.197 4.740 4.550 -0.011 0.000 0.349 225 Y C 1.768 177.719 175.900 0.085 0.000 1.266 225 Y CA 0.080 58.212 58.100 0.054 0.000 1.483 225 Y CB 0.207 38.682 38.460 0.024 0.000 1.362 225 Y HN 0.468 nan 8.280 nan 0.000 0.628 226 G N 0.152 109.085 108.800 0.221 0.000 2.415 226 G HA2 0.463 4.387 3.960 -0.060 0.000 0.269 226 G HA3 0.463 4.387 3.960 -0.060 0.000 0.269 226 G C -1.244 173.536 174.900 -0.201 0.000 1.209 226 G CA -0.525 44.550 45.100 -0.041 0.000 0.835 226 G HN 0.448 nan 8.290 nan 0.000 0.534 227 V N 2.121 121.598 119.914 -0.727 0.000 2.459 227 V HA 0.495 4.579 4.120 -0.060 0.000 0.295 227 V C -0.936 174.685 176.094 -0.787 0.000 1.029 227 V CA -0.635 61.212 62.300 -0.755 0.000 0.874 227 V CB 0.941 31.816 31.823 -1.581 0.000 0.985 227 V HN 0.674 nan 8.190 nan 0.000 0.438 228 Y N 0.575 120.786 120.300 -0.149 0.000 2.499 228 Y HA 0.461 4.973 4.550 -0.064 0.000 0.347 228 Y C 0.811 176.748 175.900 0.063 0.000 0.987 228 Y CA -0.986 57.096 58.100 -0.030 0.000 1.044 228 Y CB 1.833 40.271 38.460 -0.038 0.000 1.245 228 Y HN 0.531 nan 8.280 nan 0.000 0.461 229 T N 1.660 116.369 114.554 0.258 0.000 2.867 229 T HA -0.026 4.288 4.350 -0.060 0.000 0.297 229 T C 0.038 174.923 174.700 0.308 0.000 0.989 229 T CA -0.161 62.123 62.100 0.307 0.000 1.159 229 T CB 0.103 69.132 68.868 0.269 0.000 0.928 229 T HN 0.542 nan 8.240 nan 0.000 0.538 230 E N 3.465 123.875 120.200 0.350 0.000 1.944 230 E HA 0.135 4.449 4.350 -0.060 0.000 0.272 230 E C 0.917 177.646 176.600 0.216 0.000 1.195 230 E CA -0.402 56.128 56.400 0.216 0.000 0.926 230 E CB 0.041 29.831 29.700 0.149 0.000 1.051 230 E HN 0.447 nan 8.360 nan 0.000 0.404 231 V N 3.462 123.468 119.914 0.153 0.000 2.392 231 V HA -0.321 3.763 4.120 -0.060 0.000 0.249 231 V C 2.294 178.406 176.094 0.031 0.000 1.059 231 V CA 2.148 64.519 62.300 0.119 0.000 1.051 231 V CB -0.654 31.196 31.823 0.045 0.000 0.658 231 V HN 0.793 nan 8.190 nan 0.000 0.455 232 S N -0.519 115.177 115.700 -0.006 0.000 2.400 232 S HA -0.246 4.188 4.470 -0.060 0.000 0.232 232 S C 1.885 176.412 174.600 -0.123 0.000 1.025 232 S CA 1.962 60.136 58.200 -0.043 0.000 0.993 232 S CB -0.853 62.330 63.200 -0.028 0.000 0.808 232 S HN 0.574 nan 8.310 nan 0.000 0.478 233 T N 1.056 115.473 114.554 -0.229 0.000 2.867 233 T HA 0.129 4.443 4.350 -0.060 0.000 0.268 233 T C 0.772 175.102 174.700 -0.616 0.000 1.057 233 T CA 1.149 62.962 62.100 -0.479 0.000 1.136 233 T CB -0.406 68.005 68.868 -0.763 0.000 0.874 233 T HN 0.592 nan 8.240 nan 0.000 0.466 234 F N 0.161 120.071 119.950 -0.067 0.000 2.678 234 F HA 0.493 4.983 4.527 -0.062 0.000 0.305 234 F C 2.132 177.736 175.800 -0.326 0.000 1.090 234 F CA -0.451 57.432 58.000 -0.195 0.000 1.272 234 F CB -0.123 38.668 39.000 -0.349 0.000 1.060 234 F HN 0.044 nan 8.300 nan 0.000 0.576 235 A N 0.605 123.365 122.820 -0.100 0.000 1.917 235 A HA -0.256 4.028 4.320 -0.060 0.000 0.219 235 A C 2.385 179.902 177.584 -0.112 0.000 1.182 235 A CA 2.446 54.415 52.037 -0.114 0.000 0.633 235 A CB -1.054 17.917 19.000 -0.048 0.000 0.819 235 A HN 0.396 nan 8.150 nan 0.000 0.448 236 S N -0.169 115.490 115.700 -0.069 0.000 2.406 236 S HA 0.151 4.584 4.470 -0.060 0.000 0.228 236 S C 2.032 176.601 174.600 -0.051 0.000 1.020 236 S CA 1.132 59.308 58.200 -0.040 0.000 0.965 236 S CB -0.544 62.648 63.200 -0.013 0.000 0.798 236 S HN 0.879 nan 8.310 nan 0.000 0.488 237 A N 1.776 124.562 122.820 -0.056 0.000 1.929 237 A HA 0.216 4.500 4.320 -0.060 0.000 0.216 237 A C 2.159 179.601 177.584 -0.236 0.000 1.176 237 A CA 1.043 53.077 52.037 -0.005 0.000 0.628 237 A CB -0.693 18.443 19.000 0.226 0.000 0.816 237 A HN 0.553 nan 8.150 nan 0.000 0.444 238 I N -0.334 119.865 120.570 -0.620 0.000 2.252 238 I HA -0.234 3.900 4.170 -0.060 0.000 0.245 238 I C 2.940 178.790 176.117 -0.446 0.000 1.102 238 I CA 0.975 61.749 61.300 -0.877 0.000 1.385 238 I CB -0.258 37.170 38.000 -0.952 0.000 1.064 238 I HN 0.344 nan 8.210 nan 0.000 0.414 239 A N -0.234 122.441 122.820 -0.243 0.000 1.933 239 A HA -0.234 4.050 4.320 -0.060 0.000 0.218 239 A C 2.481 180.052 177.584 -0.021 0.000 1.175 239 A CA 2.139 54.143 52.037 -0.054 0.000 0.628 239 A CB -0.783 18.243 19.000 0.044 0.000 0.814 239 A HN 0.407 nan 8.150 nan 0.000 0.444 240 S N -0.213 115.474 115.700 -0.021 0.000 2.356 240 S HA -0.068 4.366 4.470 -0.060 0.000 0.223 240 S C 2.200 176.825 174.600 0.042 0.000 1.032 240 S CA 1.700 59.916 58.200 0.026 0.000 1.005 240 S CB -0.520 62.708 63.200 0.046 0.000 0.867 240 S HN 0.852 nan 8.310 nan 0.000 0.449 241 A N 1.319 124.173 122.820 0.055 0.000 1.933 241 A HA 0.199 4.483 4.320 -0.060 0.000 0.218 241 A C 2.468 180.080 177.584 0.047 0.000 1.175 241 A CA 1.885 53.984 52.037 0.104 0.000 0.628 241 A CB -1.361 17.803 19.000 0.275 0.000 0.814 241 A HN 0.817 nan 8.150 nan 0.000 0.444 242 A N -0.110 122.699 122.820 -0.019 0.000 1.969 242 A HA -0.134 4.150 4.320 -0.060 0.000 0.218 242 A C 2.174 179.794 177.584 0.060 0.000 1.169 242 A CA 1.381 53.418 52.037 0.000 0.000 0.635 242 A CB -0.404 18.569 19.000 -0.045 0.000 0.810 242 A HN 0.571 nan 8.150 nan 0.000 0.445 243 R N -0.581 119.954 120.500 0.058 0.000 2.235 243 R HA -0.037 4.267 4.340 -0.060 0.000 0.213 243 R C 1.759 178.088 176.300 0.047 0.000 1.059 243 R CA 1.503 57.638 56.100 0.058 0.000 0.997 243 R CB -0.278 30.053 30.300 0.052 0.000 0.884 243 R HN 0.703 nan 8.270 nan 0.000 0.462 244 T N -2.250 112.331 114.554 0.045 0.000 3.023 244 T HA 0.136 4.450 4.350 -0.060 0.000 0.253 244 T C 0.769 175.492 174.700 0.037 0.000 1.038 244 T CA -0.471 61.653 62.100 0.040 0.000 0.962 244 T CB 0.101 68.993 68.868 0.040 0.000 1.018 244 T HN -0.070 nan 8.240 nan 0.000 0.521 245 L N 0.000 121.248 121.223 0.041 0.000 2.949 245 L HA 0.000 4.304 4.340 -0.060 0.000 0.249 245 L CA 0.000 54.862 54.840 0.037 0.000 0.813 245 L CB 0.000 42.084 42.059 0.041 0.000 0.961 245 L HN 0.000 nan 8.230 nan 0.000 0.502