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 2co7_1_B DATA FIRST_RESID 8 DATA SEQUENCE ATKLFSVKLG ATRVIYHAGT AGATLSVSNP QNYPILVQSS VKAADKSSPA DATA SEQUENCE PFLVMPPLFR LEANQQSQLR IVRTGGDMPT DRETLQWVcI KAVPPEXXXX DATA SEQUENCE XXXXXXXTLD LNLSINAcDK LIFRPDAVKG TPEDVAGNLR WVETGNKLKV DATA SEQUENCE ENPTPFYMNL ASVTVGGKPI TGLEYVPPFA DKTLNXXXXX HGDIEWRVIT DATA SEQUENCE DFGGESHPFH YVLK 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.591 177.584 0.011 0.000 1.274 8 A CA 0.000 52.041 52.037 0.006 0.000 0.836 8 A CB 0.000 19.000 19.000 0.000 0.000 0.831 9 T N 1.659 116.225 114.554 0.020 0.000 2.870 9 T HA 0.354 4.699 4.350 -0.008 0.000 0.300 9 T C 0.033 174.757 174.700 0.039 0.000 0.989 9 T CA 0.495 62.611 62.100 0.027 0.000 1.139 9 T CB 0.825 69.712 68.868 0.031 0.000 0.920 9 T HN 0.369 nan 8.240 nan 0.000 0.537 10 K N 4.352 124.776 120.400 0.040 0.000 2.234 10 K HA 0.438 4.753 4.320 -0.008 0.000 0.277 10 K C -1.044 175.615 176.600 0.098 0.000 1.038 10 K CA -0.366 55.957 56.287 0.061 0.000 0.888 10 K CB 0.131 32.649 32.500 0.029 0.000 1.091 10 K HN 0.473 nan 8.250 nan 0.000 0.467 11 L N 4.684 125.994 121.223 0.146 0.000 2.334 11 L HA 0.647 4.982 4.340 -0.008 0.000 0.276 11 L C -0.837 176.217 176.870 0.307 0.000 1.014 11 L CA -1.140 53.801 54.840 0.168 0.000 0.815 11 L CB 1.107 43.238 42.059 0.121 0.000 1.268 11 L HN 0.576 nan 8.230 nan 0.000 0.428 12 F N 1.342 121.318 119.950 0.043 0.000 2.635 12 F HA 0.588 5.110 4.527 -0.008 0.000 0.314 12 F C -0.556 175.251 175.800 0.013 0.000 1.119 12 F CA -0.329 57.694 58.000 0.039 0.000 1.000 12 F CB 2.187 41.220 39.000 0.055 0.000 1.278 12 F HN 0.408 nan 8.300 nan 0.000 0.446 13 S N 3.505 118.819 115.700 -0.642 0.000 2.570 13 S HA 0.869 5.334 4.470 -0.008 0.000 0.270 13 S C -2.289 171.965 174.600 -0.577 0.000 1.149 13 S CA -0.541 57.398 58.200 -0.435 0.000 0.837 13 S CB 1.712 64.778 63.200 -0.225 0.000 1.124 13 S HN 0.878 nan 8.310 nan 0.000 0.465 14 V N 3.043 122.766 119.914 -0.319 0.000 2.876 14 V HA 0.722 4.837 4.120 -0.008 0.000 0.312 14 V C -1.123 174.901 176.094 -0.116 0.000 1.085 14 V CA -0.695 61.470 62.300 -0.224 0.000 0.945 14 V CB 1.952 33.679 31.823 -0.160 0.000 1.017 14 V HN 0.945 nan 8.190 nan 0.000 0.428 15 K N 5.076 125.430 120.400 -0.078 0.000 2.274 15 K HA 0.672 4.987 4.320 -0.008 0.000 0.262 15 K C -1.851 174.744 176.600 -0.008 0.000 0.961 15 K CA -0.636 55.627 56.287 -0.041 0.000 0.833 15 K CB 1.522 33.998 32.500 -0.041 0.000 1.102 15 K HN 0.517 nan 8.250 nan 0.000 0.436 16 L N 2.801 124.027 121.223 0.004 0.000 2.334 16 L HA 0.406 4.741 4.340 -0.008 0.000 0.273 16 L C 1.367 178.247 176.870 0.016 0.000 1.013 16 L CA 0.036 54.888 54.840 0.020 0.000 0.816 16 L CB 1.710 43.786 42.059 0.028 0.000 1.278 16 L HN 0.933 nan 8.230 nan 0.000 0.431 17 G N 0.842 109.653 108.800 0.019 0.000 2.509 17 G HA2 0.315 4.270 3.960 -0.008 0.000 0.218 17 G HA3 0.315 4.270 3.960 -0.008 0.000 0.218 17 G C 0.366 175.279 174.900 0.022 0.000 1.124 17 G CA 0.967 46.078 45.100 0.018 0.000 0.776 17 G HN 0.771 nan 8.290 nan 0.000 0.547 18 A N -1.583 121.249 122.820 0.020 0.000 2.602 18 A HA 0.623 4.938 4.320 -0.008 0.000 0.290 18 A C 0.778 178.370 177.584 0.012 0.000 1.114 18 A CA 0.529 52.578 52.037 0.019 0.000 0.683 18 A CB 0.406 19.415 19.000 0.016 0.000 1.281 18 A HN 0.351 nan 8.150 nan 0.000 0.416 19 T N -1.787 112.771 114.554 0.006 0.000 3.037 19 T HA 0.288 4.633 4.350 -0.008 0.000 0.251 19 T C 0.614 175.297 174.700 -0.028 0.000 1.079 19 T CA 0.546 62.649 62.100 0.006 0.000 1.067 19 T CB -0.210 68.667 68.868 0.014 0.000 0.948 19 T HN 0.976 nan 8.240 nan 0.000 0.496 20 R N -0.148 120.316 120.500 -0.061 0.000 2.764 20 R HA 0.728 5.063 4.340 -0.008 0.000 0.270 20 R C -2.272 173.961 176.300 -0.111 0.000 1.014 20 R CA -0.856 55.171 56.100 -0.122 0.000 0.904 20 R CB 1.416 31.611 30.300 -0.175 0.000 1.236 20 R HN 0.049 nan 8.270 nan 0.000 0.466 21 V N 2.434 122.265 119.914 -0.138 0.000 2.483 21 V HA 0.382 4.497 4.120 -0.008 0.000 0.297 21 V C -0.352 175.664 176.094 -0.130 0.000 1.027 21 V CA -0.950 61.291 62.300 -0.098 0.000 0.855 21 V CB 1.832 33.624 31.823 -0.053 0.000 0.995 21 V HN 0.559 nan 8.190 nan 0.000 0.424 22 I N 4.543 125.034 120.570 -0.132 0.000 2.315 22 I HA 0.313 4.478 4.170 -0.008 0.000 0.291 22 I C -0.522 175.536 176.117 -0.098 0.000 1.006 22 I CA -0.527 60.662 61.300 -0.186 0.000 1.265 22 I CB 0.895 38.717 38.000 -0.297 0.000 1.387 22 I HN 0.663 nan 8.210 nan 0.000 0.475 23 Y N 6.219 126.408 120.300 -0.185 0.000 2.504 23 Y HA 0.321 4.866 4.550 -0.008 0.000 0.339 23 Y C 0.036 175.823 175.900 -0.188 0.000 0.974 23 Y CA -0.594 57.490 58.100 -0.026 0.000 1.232 23 Y CB 0.270 38.839 38.460 0.182 0.000 1.108 23 Y HN 0.507 nan 8.280 nan 0.000 0.509 24 H N 4.101 123.104 119.070 -0.113 0.000 2.742 24 H HA 0.267 4.818 4.556 -0.008 0.000 0.302 24 H C 1.071 176.348 175.328 -0.084 0.000 1.069 24 H CA 0.493 56.461 56.048 -0.132 0.000 1.446 24 H CB 1.668 31.363 29.762 -0.111 0.000 1.462 24 H HN 0.901 nan 8.280 nan 0.000 0.499 25 A N 3.578 126.330 122.820 -0.114 0.000 1.927 25 A HA -0.231 4.084 4.320 -0.008 0.000 0.220 25 A C 2.553 180.243 177.584 0.176 0.000 1.185 25 A CA 2.000 54.049 52.037 0.020 0.000 0.639 25 A CB -1.138 17.794 19.000 -0.113 0.000 0.820 25 A HN 0.857 nan 8.150 nan 0.000 0.451 26 G N -0.857 108.000 108.800 0.095 0.000 2.509 26 G HA2 0.130 4.085 3.960 -0.008 0.000 0.218 26 G HA3 0.130 4.085 3.960 -0.008 0.000 0.218 26 G C 1.019 175.958 174.900 0.064 0.000 1.124 26 G CA 1.288 46.436 45.100 0.079 0.000 0.776 26 G HN 0.811 nan 8.290 nan 0.000 0.547 27 T N -2.734 111.845 114.554 0.042 0.000 2.766 27 T HA 0.531 4.876 4.350 -0.008 0.000 0.295 27 T C 1.530 176.238 174.700 0.014 0.000 1.024 27 T CA 0.218 62.303 62.100 -0.024 0.000 1.018 27 T CB 1.788 70.576 68.868 -0.133 0.000 1.002 27 T HN 0.170 nan 8.240 nan 0.000 0.532 28 A N 0.602 123.419 122.820 -0.006 0.000 2.123 28 A HA 0.637 4.952 4.320 -0.008 0.000 0.214 28 A C 1.250 178.872 177.584 0.063 0.000 1.152 28 A CA 0.608 52.670 52.037 0.042 0.000 0.728 28 A CB -0.831 18.184 19.000 0.025 0.000 0.814 28 A HN 1.760 nan 8.150 nan 0.000 0.464 29 G N -2.965 105.800 108.800 -0.059 0.000 2.337 29 G HA2 0.593 4.548 3.960 -0.008 0.000 0.298 29 G HA3 0.593 4.548 3.960 -0.008 0.000 0.298 29 G C -0.902 173.878 174.900 -0.201 0.000 1.335 29 G CA -0.122 44.945 45.100 -0.054 0.000 0.875 29 G HN 1.144 nan 8.290 nan 0.000 0.579 30 A N -0.937 121.839 122.820 -0.073 0.000 2.387 30 A HA 1.056 5.371 4.320 -0.008 0.000 0.303 30 A C 0.256 177.859 177.584 0.031 0.000 1.145 30 A CA 0.296 52.302 52.037 -0.051 0.000 0.801 30 A CB 1.792 20.783 19.000 -0.014 0.000 1.342 30 A HN 2.280 nan 8.150 nan 0.000 0.440 31 T N -1.889 112.676 114.554 0.018 0.000 2.906 31 T HA 0.682 5.027 4.350 -0.008 0.000 0.295 31 T C -1.291 173.421 174.700 0.019 0.000 1.075 31 T CA -0.583 61.528 62.100 0.019 0.000 1.005 31 T CB 1.414 70.284 68.868 0.004 0.000 1.136 31 T HN 1.521 nan 8.240 nan 0.000 0.498 32 L N 1.979 123.211 121.223 0.015 0.000 2.516 32 L HA 0.644 4.979 4.340 -0.008 0.000 0.267 32 L C -0.081 176.795 176.870 0.011 0.000 0.957 32 L CA -0.285 54.565 54.840 0.018 0.000 0.860 32 L CB 2.081 44.157 42.059 0.027 0.000 1.265 32 L HN 1.077 nan 8.230 nan 0.000 0.403 33 S N 3.903 119.610 115.700 0.012 0.000 2.580 33 S HA 0.700 5.165 4.470 -0.008 0.000 0.274 33 S C -0.409 174.208 174.600 0.028 0.000 1.329 33 S CA -0.376 57.829 58.200 0.009 0.000 1.036 33 S CB 1.586 64.790 63.200 0.007 0.000 0.919 33 S HN 0.929 nan 8.310 nan 0.000 0.515 34 V N 2.417 122.356 119.914 0.041 0.000 2.638 34 V HA 0.734 4.849 4.120 -0.008 0.000 0.306 34 V C -0.805 175.331 176.094 0.071 0.000 1.052 34 V CA -0.260 62.087 62.300 0.080 0.000 0.885 34 V CB 2.117 34.052 31.823 0.186 0.000 0.999 34 V HN 1.126 nan 8.190 nan 0.000 0.424 35 S N 5.333 121.055 115.700 0.037 0.000 2.542 35 S HA 0.489 4.954 4.470 -0.008 0.000 0.293 35 S C -0.573 174.012 174.600 -0.024 0.000 1.089 35 S CA -0.695 57.513 58.200 0.013 0.000 0.961 35 S CB 1.571 64.767 63.200 -0.008 0.000 1.062 35 S HN 0.890 nan 8.310 nan 0.000 0.483 36 N N 2.522 121.201 118.700 -0.036 0.000 2.500 36 N HA 0.240 4.975 4.740 -0.008 0.000 0.236 36 N C -1.998 173.431 175.510 -0.135 0.000 1.022 36 N CA -2.264 50.726 53.050 -0.100 0.000 0.935 36 N CB 1.006 39.454 38.487 -0.066 0.000 1.147 36 N HN 0.228 nan 8.380 nan 0.000 0.512 37 P HA -0.040 nan 4.420 nan 0.000 0.233 37 P C -0.296 176.886 177.300 -0.197 0.000 1.167 37 P CA 0.794 63.798 63.100 -0.160 0.000 0.770 37 P CB 0.325 31.928 31.700 -0.162 0.000 0.837 38 Q N 0.177 119.792 119.800 -0.309 0.000 2.340 38 Q HA 0.178 4.513 4.340 -0.008 0.000 0.249 38 Q C 0.715 176.485 176.000 -0.384 0.000 0.957 38 Q CA 0.093 55.608 55.803 -0.480 0.000 0.882 38 Q CB -0.105 28.030 28.738 -1.005 0.000 1.235 38 Q HN -0.182 nan 8.270 nan 0.000 0.439 39 N N 1.640 120.173 118.700 -0.278 0.000 2.484 39 N HA 0.097 4.832 4.740 -0.008 0.000 0.245 39 N C -1.769 173.786 175.510 0.076 0.000 1.184 39 N CA -0.006 53.008 53.050 -0.060 0.000 0.884 39 N CB -0.215 38.295 38.487 0.037 0.000 1.182 39 N HN 0.468 nan 8.380 nan 0.000 0.493 40 Y N -3.666 116.663 120.300 0.049 0.000 2.677 40 Y HA 0.624 5.169 4.550 -0.008 0.000 0.334 40 Y C -3.156 172.780 175.900 0.060 0.000 1.196 40 Y CA -2.732 55.398 58.100 0.050 0.000 1.059 40 Y CB 0.186 38.678 38.460 0.052 0.000 1.315 40 Y HN -0.145 nan 8.280 nan 0.000 0.455 41 P HA 0.429 nan 4.420 nan 0.000 0.275 41 P C -0.629 176.812 177.300 0.235 0.000 1.228 41 P CA -0.099 63.107 63.100 0.176 0.000 0.786 41 P CB 1.071 32.850 31.700 0.132 0.000 0.927 42 I N -1.022 119.635 120.570 0.144 0.000 2.892 42 I HA 0.556 4.721 4.170 -0.008 0.000 0.306 42 I C -1.148 174.993 176.117 0.040 0.000 1.078 42 I CA -1.502 59.890 61.300 0.152 0.000 1.032 42 I CB 1.890 40.011 38.000 0.202 0.000 1.229 42 I HN 0.038 nan 8.210 nan 0.000 0.435 43 L N 4.459 125.690 121.223 0.012 0.000 2.325 43 L HA 0.699 5.034 4.340 -0.008 0.000 0.279 43 L C -0.653 176.103 176.870 -0.189 0.000 1.054 43 L CA -0.998 53.789 54.840 -0.089 0.000 0.804 43 L CB 1.836 43.864 42.059 -0.051 0.000 1.200 43 L HN 0.425 nan 8.230 nan 0.000 0.436 44 V N 2.383 122.032 119.914 -0.443 0.000 2.709 44 V HA 0.415 4.530 4.120 -0.008 0.000 0.308 44 V C -0.597 175.193 176.094 -0.506 0.000 1.062 44 V CA -0.659 61.272 62.300 -0.615 0.000 0.901 44 V CB 1.965 33.063 31.823 -1.207 0.000 1.003 44 V HN 0.780 nan 8.190 nan 0.000 0.425 45 Q N 2.496 122.166 119.800 -0.216 0.000 2.337 45 Q HA 0.656 4.991 4.340 -0.008 0.000 0.270 45 Q C -0.901 175.128 176.000 0.048 0.000 1.043 45 Q CA -0.428 55.346 55.803 -0.048 0.000 0.794 45 Q CB 2.286 31.013 28.738 -0.018 0.000 1.281 45 Q HN 0.923 nan 8.270 nan 0.000 0.446 46 S N 1.826 117.614 115.700 0.148 0.000 2.482 46 S HA 0.824 5.289 4.470 -0.008 0.000 0.303 46 S C -0.651 174.018 174.600 0.115 0.000 1.091 46 S CA -0.526 57.768 58.200 0.158 0.000 1.057 46 S CB 1.674 65.015 63.200 0.236 0.000 1.031 46 S HN 0.626 nan 8.310 nan 0.000 0.485 47 S N 0.973 116.729 115.700 0.093 0.000 2.588 47 S HA 0.786 5.251 4.470 -0.008 0.000 0.275 47 S C -1.082 173.565 174.600 0.079 0.000 1.130 47 S CA -0.839 57.409 58.200 0.080 0.000 0.855 47 S CB 1.204 64.441 63.200 0.063 0.000 1.116 47 S HN 0.788 nan 8.310 nan 0.000 0.472 48 V N 2.231 122.191 119.914 0.078 0.000 2.495 48 V HA 0.639 4.754 4.120 -0.008 0.000 0.298 48 V C -0.599 175.545 176.094 0.083 0.000 1.031 48 V CA -0.655 61.684 62.300 0.065 0.000 0.871 48 V CB 1.599 33.449 31.823 0.045 0.000 0.988 48 V HN 0.833 nan 8.190 nan 0.000 0.432 49 K N 2.313 122.777 120.400 0.107 0.000 2.281 49 K HA 0.833 5.148 4.320 -0.008 0.000 0.242 49 K C 0.103 176.790 176.600 0.146 0.000 0.971 49 K CA -0.563 55.797 56.287 0.121 0.000 0.834 49 K CB 2.366 34.939 32.500 0.121 0.000 1.181 49 K HN 0.729 nan 8.250 nan 0.000 0.435 50 A N 0.610 123.509 122.820 0.131 0.000 2.292 50 A HA 0.408 4.723 4.320 -0.008 0.000 0.265 50 A C 1.347 179.064 177.584 0.221 0.000 1.133 50 A CA 0.752 52.864 52.037 0.124 0.000 0.807 50 A CB -0.283 18.776 19.000 0.098 0.000 1.102 50 A HN 0.757 nan 8.150 nan 0.000 0.502 51 A N -0.002 122.922 122.820 0.173 0.000 1.986 51 A HA -0.198 4.117 4.320 -0.008 0.000 0.220 51 A C 1.390 179.213 177.584 0.397 0.000 1.171 51 A CA 2.292 54.495 52.037 0.277 0.000 0.640 51 A CB -0.920 18.204 19.000 0.207 0.000 0.811 51 A HN 0.927 nan 8.150 nan 0.000 0.451 52 D N -1.543 118.998 120.400 0.235 0.000 2.378 52 D HA -0.037 4.598 4.640 -0.008 0.000 0.227 52 D C 0.621 176.976 176.300 0.091 0.000 1.012 52 D CA 0.674 54.768 54.000 0.156 0.000 0.905 52 D CB -0.503 40.356 40.800 0.098 0.000 0.895 52 D HN 0.545 nan 8.370 nan 0.000 0.532 53 K N -1.855 118.615 120.400 0.117 0.000 3.407 53 K HA -0.184 4.131 4.320 -0.008 0.000 0.312 53 K C 0.513 177.107 176.600 -0.009 0.000 1.302 53 K CA 1.012 57.281 56.287 -0.030 0.000 0.931 53 K CB -1.877 30.476 32.500 -0.245 0.000 1.257 53 K HN 0.235 nan 8.250 nan 0.000 0.454 54 S N -1.401 114.319 115.700 0.033 0.000 2.918 54 S HA 0.101 4.566 4.470 -0.008 0.000 0.264 54 S C 0.360 174.980 174.600 0.033 0.000 1.078 54 S CA -0.282 57.930 58.200 0.020 0.000 0.918 54 S CB 0.832 64.038 63.200 0.011 0.000 0.882 54 S HN 0.186 nan 8.310 nan 0.000 0.466 55 S N 3.343 119.072 115.700 0.048 0.000 2.617 55 S HA 0.469 4.934 4.470 -0.008 0.000 0.269 55 S C -2.579 172.052 174.600 0.051 0.000 1.292 55 S CA -0.847 57.379 58.200 0.044 0.000 1.010 55 S CB 0.596 63.824 63.200 0.048 0.000 0.944 55 S HN 0.132 nan 8.310 nan 0.000 0.536 56 P HA 0.405 nan 4.420 nan 0.000 0.272 56 P C -1.425 175.908 177.300 0.055 0.000 1.230 56 P CA -0.348 62.779 63.100 0.045 0.000 0.788 56 P CB 0.502 32.218 31.700 0.028 0.000 0.949 57 A N 2.263 125.129 122.820 0.078 0.000 2.413 57 A HA 0.647 4.962 4.320 -0.008 0.000 0.307 57 A C -2.422 175.228 177.584 0.110 0.000 1.087 57 A CA -1.531 50.578 52.037 0.121 0.000 0.750 57 A CB 0.899 20.008 19.000 0.181 0.000 1.296 57 A HN 0.406 nan 8.150 nan 0.000 0.423 58 P HA 0.346 nan 4.420 nan 0.000 0.220 58 P C -1.166 175.828 177.300 -0.510 0.000 1.778 58 P CA 0.464 63.417 63.100 -0.245 0.000 0.912 58 P CB -0.807 30.660 31.700 -0.387 0.000 1.861 59 F N -0.009 119.866 119.950 -0.125 0.000 2.588 59 F HA 0.481 5.002 4.527 -0.009 0.000 0.314 59 F C -0.140 175.633 175.800 -0.045 0.000 1.069 59 F CA -1.319 56.614 58.000 -0.113 0.000 0.931 59 F CB 1.727 40.646 39.000 -0.134 0.000 1.260 59 F HN -0.252 nan 8.300 nan 0.000 0.465 60 L N 2.263 123.590 121.223 0.174 0.000 2.381 60 L HA 0.695 5.030 4.340 -0.008 0.000 0.268 60 L C -0.794 176.160 176.870 0.140 0.000 0.997 60 L CA -0.972 53.941 54.840 0.122 0.000 0.818 60 L CB 2.026 44.127 42.059 0.070 0.000 1.310 60 L HN 0.283 nan 8.230 nan 0.000 0.416 61 V N 3.884 123.868 119.914 0.115 0.000 2.435 61 V HA 0.603 4.718 4.120 -0.008 0.000 0.290 61 V C -0.106 176.037 176.094 0.081 0.000 1.030 61 V CA -0.494 61.868 62.300 0.104 0.000 0.881 61 V CB 1.674 33.561 31.823 0.106 0.000 0.983 61 V HN 0.705 nan 8.190 nan 0.000 0.445 62 M N 7.265 126.895 119.600 0.051 0.000 2.259 62 M HA 0.477 4.952 4.480 -0.008 0.000 0.304 62 M C -2.800 173.464 176.300 -0.060 0.000 1.019 62 M CA -1.596 53.715 55.300 0.019 0.000 0.922 62 M CB 2.770 35.384 32.600 0.023 0.000 1.600 62 M HN 0.377 nan 8.290 nan 0.000 0.433 63 P HA 0.256 nan 4.420 nan 0.000 0.278 63 P C -2.471 174.916 177.300 0.145 0.000 1.238 63 P CA -1.358 61.750 63.100 0.014 0.000 0.794 63 P CB 0.532 32.235 31.700 0.005 0.000 0.955 64 P HA 0.029 nan 4.420 nan 0.000 0.225 64 P C 0.227 177.668 177.300 0.235 0.000 1.156 64 P CA 1.177 64.387 63.100 0.184 0.000 0.787 64 P CB 0.530 32.299 31.700 0.114 0.000 0.802 65 L N 0.525 121.910 121.223 0.269 0.000 2.439 65 L HA 0.448 4.783 4.340 -0.008 0.000 0.270 65 L C -0.780 176.283 176.870 0.322 0.000 0.972 65 L CA -0.855 54.102 54.840 0.196 0.000 0.836 65 L CB 1.385 43.506 42.059 0.102 0.000 1.255 65 L HN -0.049 nan 8.230 nan 0.000 0.404 66 F N 1.980 121.951 119.950 0.034 0.000 2.741 66 F HA 0.695 5.217 4.527 -0.008 0.000 0.313 66 F C -0.874 174.949 175.800 0.038 0.000 1.153 66 F CA -1.187 56.832 58.000 0.033 0.000 0.931 66 F CB 1.750 40.768 39.000 0.030 0.000 1.335 66 F HN 0.371 nan 8.300 nan 0.000 0.460 67 R N 1.728 122.329 120.500 0.169 0.000 2.562 67 R HA 0.734 5.069 4.340 -0.008 0.000 0.298 67 R C -1.921 174.476 176.300 0.163 0.000 0.961 67 R CA -0.705 55.436 56.100 0.069 0.000 0.881 67 R CB 1.607 31.951 30.300 0.072 0.000 1.159 67 R HN 0.870 nan 8.270 nan 0.000 0.450 68 L N 3.979 125.264 121.223 0.104 0.000 2.296 68 L HA 0.364 4.699 4.340 -0.008 0.000 0.286 68 L C 0.240 177.157 176.870 0.079 0.000 1.023 68 L CA -0.900 54.016 54.840 0.128 0.000 0.812 68 L CB 1.667 43.799 42.059 0.122 0.000 1.223 68 L HN 0.574 nan 8.230 nan 0.000 0.421 69 E N 1.746 121.989 120.200 0.073 0.000 2.410 69 E HA 0.195 4.540 4.350 -0.008 0.000 0.255 69 E C 0.098 176.715 176.600 0.029 0.000 1.194 69 E CA -0.302 56.131 56.400 0.056 0.000 0.955 69 E CB 0.663 30.392 29.700 0.049 0.000 0.988 69 E HN 0.626 nan 8.360 nan 0.000 0.461 70 A N 1.851 124.685 122.820 0.023 0.000 2.591 70 A HA -0.096 4.219 4.320 -0.008 0.000 0.244 70 A C 0.390 177.961 177.584 -0.022 0.000 1.031 70 A CA 0.753 52.780 52.037 -0.017 0.000 0.767 70 A CB -0.925 18.083 19.000 0.013 0.000 0.942 70 A HN 0.772 nan 8.150 nan 0.000 0.514 71 N N -0.797 117.871 118.700 -0.052 0.000 2.778 71 N HA -0.242 4.493 4.740 -0.008 0.000 0.249 71 N C 0.120 175.621 175.510 -0.015 0.000 1.069 71 N CA 1.524 54.550 53.050 -0.039 0.000 0.831 71 N CB -1.489 36.981 38.487 -0.028 0.000 1.142 71 N HN 0.968 nan 8.380 nan 0.000 0.573 72 Q N 0.734 120.534 119.800 0.000 0.000 2.352 72 Q HA 0.129 4.464 4.340 -0.008 0.000 0.260 72 Q C -0.400 175.616 176.000 0.025 0.000 0.976 72 Q CA -0.095 55.721 55.803 0.021 0.000 0.881 72 Q CB 0.672 29.437 28.738 0.046 0.000 1.235 72 Q HN 0.231 nan 8.270 nan 0.000 0.419 73 Q N 2.442 122.254 119.800 0.021 0.000 2.337 73 Q HA 0.447 4.782 4.340 -0.008 0.000 0.266 73 Q C -1.789 174.219 176.000 0.013 0.000 1.023 73 Q CA -0.247 55.567 55.803 0.018 0.000 0.829 73 Q CB 2.207 30.948 28.738 0.005 0.000 1.306 73 Q HN 0.698 nan 8.270 nan 0.000 0.449 74 S N 2.453 118.157 115.700 0.007 0.000 2.651 74 S HA 0.582 5.047 4.470 -0.008 0.000 0.279 74 S C -1.534 173.028 174.600 -0.064 0.000 1.148 74 S CA -0.460 57.714 58.200 -0.043 0.000 0.837 74 S CB 1.570 64.717 63.200 -0.088 0.000 1.138 74 S HN 0.605 nan 8.310 nan 0.000 0.478 75 Q N 1.768 121.506 119.800 -0.103 0.000 2.337 75 Q HA 0.522 4.857 4.340 -0.008 0.000 0.266 75 Q C -1.116 174.798 176.000 -0.143 0.000 1.023 75 Q CA -0.499 55.252 55.803 -0.087 0.000 0.829 75 Q CB 1.863 30.568 28.738 -0.055 0.000 1.306 75 Q HN 0.618 nan 8.270 nan 0.000 0.449 76 L N 1.708 122.871 121.223 -0.100 0.000 2.322 76 L HA 0.570 4.905 4.340 -0.008 0.000 0.279 76 L C 0.126 176.978 176.870 -0.029 0.000 1.036 76 L CA -0.950 53.832 54.840 -0.097 0.000 0.807 76 L CB 1.281 43.316 42.059 -0.040 0.000 1.226 76 L HN 0.360 nan 8.230 nan 0.000 0.433 77 R N 2.935 123.427 120.500 -0.013 0.000 2.346 77 R HA 0.647 4.982 4.340 -0.008 0.000 0.311 77 R C -1.241 175.111 176.300 0.087 0.000 0.983 77 R CA -0.096 56.025 56.100 0.034 0.000 0.880 77 R CB 0.805 31.121 30.300 0.026 0.000 1.100 77 R HN 0.557 nan 8.270 nan 0.000 0.453 78 I N 5.676 126.334 120.570 0.147 0.000 2.406 78 I HA 0.389 4.554 4.170 -0.008 0.000 0.290 78 I C -0.751 175.610 176.117 0.406 0.000 0.999 78 I CA -1.138 60.306 61.300 0.241 0.000 1.124 78 I CB 1.947 40.090 38.000 0.238 0.000 1.289 78 I HN 0.474 nan 8.210 nan 0.000 0.441 79 V N 2.955 123.094 119.914 0.375 0.000 2.686 79 V HA 0.562 4.677 4.120 -0.008 0.000 0.306 79 V C -0.271 175.920 176.094 0.162 0.000 1.065 79 V CA -0.987 61.533 62.300 0.367 0.000 0.894 79 V CB 1.690 33.630 31.823 0.196 0.000 1.004 79 V HN 0.832 nan 8.190 nan 0.000 0.424 80 R N 1.986 122.448 120.500 -0.063 0.000 2.489 80 R HA 0.303 4.638 4.340 -0.008 0.000 0.287 80 R C 0.851 176.931 176.300 -0.367 0.000 1.053 80 R CA 0.811 56.486 56.100 -0.707 0.000 1.036 80 R CB 1.158 30.975 30.300 -0.804 0.000 0.966 80 R HN 1.069 nan 8.270 nan 0.000 0.432 81 T N 1.448 115.752 114.554 -0.417 0.000 3.044 81 T HA 0.345 4.690 4.350 -0.008 0.000 0.260 81 T C 0.432 175.013 174.700 -0.199 0.000 1.019 81 T CA 0.599 62.570 62.100 -0.215 0.000 0.921 81 T CB 0.277 69.063 68.868 -0.137 0.000 1.053 81 T HN 0.845 nan 8.240 nan 0.000 0.533 82 G N -0.359 108.274 108.800 -0.279 0.000 2.579 82 G HA2 0.457 4.412 3.960 -0.008 0.000 0.080 82 G HA3 0.457 4.412 3.960 -0.008 0.000 0.080 82 G C 0.265 175.001 174.900 -0.273 0.000 1.040 82 G CA 0.150 45.124 45.100 -0.209 0.000 1.118 82 G HN 1.277 nan 8.290 nan 0.000 0.485 83 G N -0.712 107.965 108.800 -0.205 0.000 2.746 83 G HA2 0.374 4.329 3.960 -0.008 0.000 0.685 83 G HA3 0.374 4.329 3.960 -0.008 0.000 0.685 83 G C -0.785 174.019 174.900 -0.160 0.000 1.350 83 G CA 0.690 45.667 45.100 -0.205 0.000 0.837 83 G HN 1.487 nan 8.290 nan 0.000 0.564 84 D N 0.458 120.785 120.400 -0.123 0.000 2.886 84 D HA 0.436 5.071 4.640 -0.008 0.000 0.355 84 D C 1.084 177.344 176.300 -0.067 0.000 1.274 84 D CA -0.347 53.604 54.000 -0.081 0.000 0.836 84 D CB -0.298 40.473 40.800 -0.049 0.000 1.109 84 D HN 0.537 nan 8.370 nan 0.000 0.488 85 M N 1.672 121.205 119.600 -0.112 0.000 2.245 85 M HA 0.224 4.699 4.480 -0.008 0.000 0.344 85 M C -1.691 174.634 176.300 0.042 0.000 1.170 85 M CA -1.146 54.118 55.300 -0.059 0.000 1.135 85 M CB 0.499 32.981 32.600 -0.197 0.000 1.574 85 M HN 0.119 nan 8.290 nan 0.000 0.452 86 P HA 0.014 nan 4.420 nan 0.000 0.269 86 P C 0.238 177.614 177.300 0.127 0.000 1.217 86 P CA 0.072 63.224 63.100 0.087 0.000 0.783 86 P CB 0.205 31.956 31.700 0.086 0.000 0.898 87 T N -3.846 110.762 114.554 0.090 0.000 3.040 87 T HA 0.019 4.364 4.350 -0.008 0.000 0.250 87 T C 0.660 175.394 174.700 0.057 0.000 1.058 87 T CA 0.240 62.393 62.100 0.088 0.000 0.988 87 T CB -0.312 68.593 68.868 0.063 0.000 0.993 87 T HN 0.447 nan 8.240 nan 0.000 0.519 88 D N 1.376 121.811 120.400 0.059 0.000 2.431 88 D HA 0.105 4.740 4.640 -0.008 0.000 0.213 88 D C 0.645 177.007 176.300 0.102 0.000 1.130 88 D CA -0.506 53.531 54.000 0.062 0.000 0.834 88 D CB 0.221 41.052 40.800 0.050 0.000 0.985 88 D HN 0.653 nan 8.370 nan 0.000 0.504 89 R N -0.750 119.783 120.500 0.054 0.000 2.692 89 R HA 0.403 4.738 4.340 -0.008 0.000 0.269 89 R C -0.982 175.299 176.300 -0.031 0.000 1.030 89 R CA -0.787 55.291 56.100 -0.036 0.000 0.882 89 R CB 1.106 31.454 30.300 0.080 0.000 1.250 89 R HN -0.207 nan 8.270 nan 0.000 0.465 90 E N 0.948 121.086 120.200 -0.103 0.000 2.422 90 E HA 0.145 4.490 4.350 -0.008 0.000 0.260 90 E C -0.573 176.214 176.600 0.311 0.000 1.108 90 E CA 0.309 56.773 56.400 0.106 0.000 0.943 90 E CB 0.891 30.711 29.700 0.200 0.000 0.961 90 E HN 0.435 nan 8.360 nan 0.000 0.443 91 T N 1.817 116.604 114.554 0.389 0.000 2.879 91 T HA 0.356 4.701 4.350 -0.008 0.000 0.290 91 T C -0.784 173.969 174.700 0.087 0.000 0.993 91 T CA -0.627 61.670 62.100 0.329 0.000 0.975 91 T CB 0.767 69.775 68.868 0.234 0.000 0.981 91 T HN 0.257 nan 8.240 nan 0.000 0.439 92 L N 3.330 124.454 121.223 -0.164 0.000 2.307 92 L HA 0.681 5.016 4.340 -0.008 0.000 0.282 92 L C -0.532 176.095 176.870 -0.406 0.000 1.051 92 L CA -0.168 54.287 54.840 -0.641 0.000 0.804 92 L CB 1.235 42.525 42.059 -1.282 0.000 1.197 92 L HN 0.584 nan 8.230 nan 0.000 0.431 93 Q N 2.617 122.105 119.800 -0.520 0.000 2.633 93 Q HA 0.561 4.896 4.340 -0.008 0.000 0.292 93 Q C -1.950 173.683 176.000 -0.612 0.000 1.089 93 Q CA -0.148 55.420 55.803 -0.391 0.000 0.811 93 Q CB 1.712 30.222 28.738 -0.380 0.000 1.472 93 Q HN 0.559 nan 8.270 nan 0.000 0.464 94 W N 0.006 121.205 121.300 -0.170 0.000 2.739 94 W HA 0.661 5.317 4.660 -0.008 0.000 0.331 94 W C -1.089 175.360 176.519 -0.117 0.000 1.049 94 W CA -0.799 56.464 57.345 -0.137 0.000 1.234 94 W CB 1.540 30.950 29.460 -0.084 0.000 1.404 94 W HN 0.296 nan 8.180 nan 0.000 0.477 95 V N 4.955 124.932 119.914 0.104 0.000 2.370 95 V HA 0.584 4.699 4.120 -0.008 0.000 0.279 95 V C -0.714 175.452 176.094 0.119 0.000 1.029 95 V CA -0.364 61.976 62.300 0.067 0.000 0.870 95 V CB 0.093 31.914 31.823 -0.004 0.000 0.984 95 V HN 0.711 nan 8.190 nan 0.000 0.451 96 c N 7.605 126.268 118.600 0.105 0.000 2.456 96 c HA 0.652 5.217 4.570 -0.008 0.000 0.325 96 c C -0.509 173.628 174.090 0.078 0.000 1.217 96 c CA -0.906 55.475 56.329 0.087 0.000 1.687 96 c CB 1.210 43.758 42.510 0.062 0.000 2.270 96 c HN 0.685 nan 8.230 nan 0.000 0.499 97 I N 3.195 123.806 120.570 0.068 0.000 2.411 97 I HA 0.378 4.543 4.170 -0.008 0.000 0.284 97 I C 0.035 176.175 176.117 0.039 0.000 1.012 97 I CA -0.415 60.926 61.300 0.068 0.000 1.119 97 I CB 1.148 39.196 38.000 0.079 0.000 1.261 97 I HN 0.662 nan 8.210 nan 0.000 0.448 98 K N 5.236 125.649 120.400 0.022 0.000 2.211 98 K HA 0.770 5.085 4.320 -0.008 0.000 0.275 98 K C -0.788 175.817 176.600 0.008 0.000 1.024 98 K CA -0.362 55.936 56.287 0.019 0.000 0.887 98 K CB 1.454 33.960 32.500 0.009 0.000 1.084 98 K HN 0.746 nan 8.250 nan 0.000 0.463 99 A N 3.661 126.529 122.820 0.081 0.000 2.343 99 A HA 0.590 4.905 4.320 -0.008 0.000 0.316 99 A C -1.322 176.427 177.584 0.274 0.000 1.104 99 A CA -0.704 51.426 52.037 0.154 0.000 0.768 99 A CB 1.560 20.650 19.000 0.149 0.000 1.213 99 A HN 0.451 nan 8.150 nan 0.000 0.456 100 V N 4.889 124.910 119.914 0.177 0.000 2.525 100 V HA 0.490 4.605 4.120 -0.008 0.000 0.299 100 V C -2.383 173.716 176.094 0.010 0.000 1.034 100 V CA -1.347 60.964 62.300 0.019 0.000 0.863 100 V CB 1.976 33.787 31.823 -0.019 0.000 0.999 100 V HN 0.867 nan 8.190 nan 0.000 0.423 101 P HA 0.459 nan 4.420 nan 0.000 0.278 101 P C -2.779 174.469 177.300 -0.086 0.000 1.258 101 P CA -1.964 61.079 63.100 -0.095 0.000 0.811 101 P CB 0.165 31.617 31.700 -0.413 0.000 1.063 102 P HA 0.180 nan 4.420 nan 0.000 0.272 102 P C 0.292 177.508 177.300 -0.141 0.000 1.230 102 P CA -0.029 63.017 63.100 -0.091 0.000 0.788 102 P CB 0.443 32.084 31.700 -0.098 0.000 0.949 116 L N 1.005 122.221 121.223 -0.011 0.000 2.342 116 L HA 0.709 5.044 4.340 -0.008 0.000 0.271 116 L C -0.869 175.990 176.870 -0.019 0.000 1.008 116 L CA -0.885 53.946 54.840 -0.014 0.000 0.818 116 L CB 1.810 43.862 42.059 -0.012 0.000 1.296 116 L HN 0.863 nan 8.230 nan 0.000 0.427 117 D N 2.745 123.130 120.400 -0.024 0.000 2.472 117 D HA 0.373 5.008 4.640 -0.008 0.000 0.234 117 D C -1.069 175.209 176.300 -0.036 0.000 1.088 117 D CA -0.341 53.640 54.000 -0.032 0.000 0.882 117 D CB 0.780 41.559 40.800 -0.035 0.000 1.037 117 D HN 0.028 nan 8.370 nan 0.000 0.520 118 L N 3.775 124.978 121.223 -0.034 0.000 2.276 118 L HA 0.516 4.851 4.340 -0.008 0.000 0.286 118 L C 0.294 177.133 176.870 -0.052 0.000 1.061 118 L CA -0.274 54.546 54.840 -0.033 0.000 0.807 118 L CB 0.605 42.653 42.059 -0.018 0.000 1.177 118 L HN 0.476 nan 8.230 nan 0.000 0.429 119 N N 2.370 121.032 118.700 -0.064 0.000 2.647 119 N HA 0.783 5.518 4.740 -0.008 0.000 0.266 119 N C -1.707 173.738 175.510 -0.110 0.000 1.373 119 N CA -0.687 52.299 53.050 -0.106 0.000 0.807 119 N CB 2.001 40.408 38.487 -0.133 0.000 1.513 119 N HN 0.355 nan 8.380 nan 0.000 0.505 120 L N 0.720 121.829 121.223 -0.190 0.000 2.393 120 L HA 0.593 4.928 4.340 -0.008 0.000 0.260 120 L C -0.849 175.865 176.870 -0.259 0.000 1.002 120 L CA -0.671 54.077 54.840 -0.154 0.000 0.818 120 L CB 2.154 44.182 42.059 -0.051 0.000 1.369 120 L HN 0.642 nan 8.230 nan 0.000 0.412 121 S N 1.595 117.236 115.700 -0.098 0.000 2.570 121 S HA 0.880 5.345 4.470 -0.008 0.000 0.286 121 S C -0.850 173.816 174.600 0.110 0.000 1.099 121 S CA -0.718 57.461 58.200 -0.035 0.000 0.913 121 S CB 2.200 65.375 63.200 -0.042 0.000 1.085 121 S HN 0.604 nan 8.310 nan 0.000 0.480 122 I N -0.718 119.981 120.570 0.215 0.000 2.828 122 I HA 0.664 4.829 4.170 -0.008 0.000 0.302 122 I C -1.506 174.669 176.117 0.097 0.000 1.101 122 I CA -1.044 60.352 61.300 0.161 0.000 1.031 122 I CB 2.447 40.565 38.000 0.196 0.000 1.231 122 I HN 0.608 nan 8.210 nan 0.000 0.427 123 N N 3.762 122.493 118.700 0.051 0.000 2.504 123 N HA 0.555 5.290 4.740 -0.008 0.000 0.280 123 N C -1.254 174.266 175.510 0.016 0.000 1.052 123 N CA -0.415 52.651 53.050 0.027 0.000 0.887 123 N CB 2.403 40.894 38.487 0.006 0.000 1.323 123 N HN 0.852 nan 8.380 nan 0.000 0.509 124 A N 1.693 124.528 122.820 0.025 0.000 2.271 124 A HA 0.633 4.948 4.320 -0.008 0.000 0.317 124 A C -0.348 177.266 177.584 0.050 0.000 1.245 124 A CA -0.425 51.629 52.037 0.028 0.000 0.857 124 A CB 0.423 19.437 19.000 0.025 0.000 1.175 124 A HN 0.710 nan 8.150 nan 0.000 0.512 125 c N 2.160 120.799 118.600 0.064 0.000 2.408 125 c HA 0.687 5.252 4.570 -0.008 0.000 0.321 125 c C -0.511 173.742 174.090 0.271 0.000 1.245 125 c CA -0.673 55.743 56.329 0.146 0.000 1.523 125 c CB 1.021 43.572 42.510 0.067 0.000 2.178 125 c HN 0.862 nan 8.230 nan 0.000 0.488 126 D N 1.216 121.769 120.400 0.256 0.000 2.252 126 D HA 0.322 4.957 4.640 -0.008 0.000 0.245 126 D C -0.380 175.928 176.300 0.014 0.000 1.009 126 D CA -0.436 53.656 54.000 0.154 0.000 0.870 126 D CB 1.082 41.897 40.800 0.025 0.000 1.251 126 D HN 0.400 nan 8.370 nan 0.000 0.460 127 K N 0.837 121.024 120.400 -0.354 0.000 2.451 127 K HA 0.165 4.480 4.320 -0.008 0.000 0.280 127 K C -0.338 175.962 176.600 -0.500 0.000 1.020 127 K CA -0.268 55.527 56.287 -0.820 0.000 1.008 127 K CB 0.522 32.470 32.500 -0.920 0.000 0.917 127 K HN 0.169 nan 8.250 nan 0.000 0.478 128 L N 5.786 126.681 121.223 -0.547 0.000 2.295 128 L HA 0.385 4.720 4.340 -0.008 0.000 0.281 128 L C -1.144 175.458 176.870 -0.447 0.000 1.018 128 L CA -0.205 54.387 54.840 -0.413 0.000 0.841 128 L CB 0.636 42.439 42.059 -0.426 0.000 1.218 128 L HN 0.507 nan 8.230 nan 0.000 0.424 129 I N 5.290 125.662 120.570 -0.330 0.000 2.330 129 I HA 0.247 4.412 4.170 -0.008 0.000 0.289 129 I C -0.713 175.358 176.117 -0.076 0.000 1.001 129 I CA -0.500 60.632 61.300 -0.281 0.000 1.193 129 I CB 1.049 38.862 38.000 -0.310 0.000 1.345 129 I HN 0.507 nan 8.210 nan 0.000 0.461 130 F N 7.237 127.107 119.950 -0.133 0.000 2.424 130 F HA 0.390 4.913 4.527 -0.007 0.000 0.356 130 F C 0.424 176.239 175.800 0.025 0.000 1.110 130 F CA -0.297 57.714 58.000 0.019 0.000 1.161 130 F CB 0.484 39.544 39.000 0.101 0.000 1.115 130 F HN 0.382 nan 8.300 nan 0.000 0.507 131 R N 8.202 128.335 120.500 -0.611 0.000 2.320 131 R HA 0.431 4.766 4.340 -0.008 0.000 0.319 131 R C -2.745 173.197 176.300 -0.597 0.000 0.969 131 R CA -2.116 53.710 56.100 -0.457 0.000 0.857 131 R CB 0.957 31.061 30.300 -0.328 0.000 1.160 131 R HN 0.367 nan 8.270 nan 0.000 0.491 132 P HA -0.057 nan 4.420 nan 0.000 0.267 132 P C -0.257 176.968 177.300 -0.124 0.000 1.201 132 P CA 0.203 63.176 63.100 -0.212 0.000 0.775 132 P CB 0.750 32.435 31.700 -0.025 0.000 0.854 133 D N 2.071 122.442 120.400 -0.049 0.000 2.178 133 D HA -0.128 4.507 4.640 -0.008 0.000 0.201 133 D C 1.655 177.960 176.300 0.010 0.000 0.980 133 D CA 1.346 55.345 54.000 -0.002 0.000 0.842 133 D CB -0.232 40.583 40.800 0.024 0.000 0.948 133 D HN 0.341 nan 8.370 nan 0.000 0.472 134 A N -0.361 122.462 122.820 0.004 0.000 2.238 134 A HA 0.154 4.469 4.320 -0.008 0.000 0.208 134 A C 0.628 178.207 177.584 -0.008 0.000 1.177 134 A CA 0.023 52.066 52.037 0.009 0.000 0.804 134 A CB 0.211 19.220 19.000 0.015 0.000 0.823 134 A HN 0.084 nan 8.150 nan 0.000 0.482 135 V N 2.916 122.804 119.914 -0.044 0.000 2.322 135 V HA 0.161 4.276 4.120 -0.008 0.000 0.258 135 V C -0.247 175.856 176.094 0.014 0.000 1.074 135 V CA -0.518 61.718 62.300 -0.107 0.000 0.909 135 V CB 0.387 32.049 31.823 -0.268 0.000 1.090 135 V HN 0.276 nan 8.190 nan 0.000 0.486 136 K N 3.022 123.477 120.400 0.090 0.000 2.087 136 K HA 0.722 5.037 4.320 -0.008 0.000 0.255 136 K C 0.830 177.597 176.600 0.278 0.000 0.988 136 K CA 0.405 56.787 56.287 0.159 0.000 0.915 136 K CB 1.558 34.125 32.500 0.111 0.000 1.043 136 K HN 0.843 nan 8.250 nan 0.000 0.457 137 G N 0.921 109.845 108.800 0.207 0.000 2.601 137 G HA2 -0.280 3.675 3.960 -0.008 0.000 0.252 137 G HA3 -0.280 3.675 3.960 -0.008 0.000 0.252 137 G C -0.343 174.632 174.900 0.126 0.000 1.294 137 G CA 0.139 45.335 45.100 0.160 0.000 0.912 137 G HN 0.905 nan 8.290 nan 0.000 0.574 138 T N -2.683 111.794 114.554 -0.128 0.000 2.916 138 T HA 0.734 5.079 4.350 -0.008 0.000 0.292 138 T C -1.655 172.423 174.700 -1.036 0.000 1.064 138 T CA -0.724 61.124 62.100 -0.421 0.000 1.011 138 T CB 2.566 71.336 68.868 -0.163 0.000 1.152 138 T HN 0.338 nan 8.240 nan 0.000 0.510 139 P HA -0.115 nan 4.420 nan 0.000 0.216 139 P C 1.398 178.438 177.300 -0.434 0.000 1.153 139 P CA 1.139 63.673 63.100 -0.942 0.000 0.858 139 P CB 0.130 31.561 31.700 -0.448 0.000 0.789 140 E N -0.316 119.742 120.200 -0.236 0.000 2.160 140 E HA -0.235 4.110 4.350 -0.008 0.000 0.195 140 E C 1.280 177.928 176.600 0.080 0.000 0.991 140 E CA 1.202 57.590 56.400 -0.019 0.000 0.810 140 E CB -0.420 29.320 29.700 0.066 0.000 0.742 140 E HN 0.149 nan 8.360 nan 0.000 0.466 141 D N -0.051 120.339 120.400 -0.016 0.000 2.182 141 D HA -0.146 4.489 4.640 -0.008 0.000 0.201 141 D C 1.704 178.049 176.300 0.075 0.000 0.986 141 D CA 1.668 55.700 54.000 0.053 0.000 0.847 141 D CB 0.222 41.027 40.800 0.008 0.000 0.942 141 D HN 0.326 nan 8.370 nan 0.000 0.467 142 V N -3.393 116.511 119.914 -0.017 0.000 3.346 142 V HA 0.540 4.655 4.120 -0.008 0.000 0.309 142 V C 1.651 177.724 176.094 -0.034 0.000 1.457 142 V CA 0.280 62.596 62.300 0.027 0.000 1.069 142 V CB 0.240 32.113 31.823 0.084 0.000 0.944 142 V HN -0.001 nan 8.190 nan 0.000 0.449 143 A N 1.524 124.227 122.820 -0.195 0.000 2.067 143 A HA 0.175 4.490 4.320 -0.008 0.000 0.219 143 A C 2.110 179.524 177.584 -0.285 0.000 1.158 143 A CA 1.509 53.316 52.037 -0.384 0.000 0.661 143 A CB -0.857 17.682 19.000 -0.769 0.000 0.801 143 A HN 0.825 nan 8.150 nan 0.000 0.452 144 G N -0.503 108.216 108.800 -0.135 0.000 2.776 144 G HA2 -0.111 3.844 3.960 -0.008 0.000 0.209 144 G HA3 -0.111 3.844 3.960 -0.008 0.000 0.209 144 G C 0.872 175.982 174.900 0.350 0.000 1.145 144 G CA 0.542 45.832 45.100 0.317 0.000 0.791 144 G HN 0.506 nan 8.290 nan 0.000 0.530 145 N N 0.144 118.968 118.700 0.206 0.000 2.280 145 N HA 0.144 4.879 4.740 -0.008 0.000 0.192 145 N C 0.630 176.207 175.510 0.110 0.000 1.109 145 N CA -0.132 53.024 53.050 0.177 0.000 0.855 145 N CB 0.298 38.856 38.487 0.117 0.000 0.974 145 N HN 0.256 nan 8.380 nan 0.000 0.482 146 L N 1.158 122.426 121.223 0.075 0.000 2.490 146 L HA 0.132 4.467 4.340 -0.008 0.000 0.274 146 L C 0.922 177.631 176.870 -0.268 0.000 1.201 146 L CA 0.142 54.849 54.840 -0.222 0.000 0.869 146 L CB 0.453 42.243 42.059 -0.449 0.000 1.123 146 L HN -0.040 nan 8.230 nan 0.000 0.484 147 R N 2.393 122.588 120.500 -0.508 0.000 2.445 147 R HA 0.418 4.753 4.340 -0.008 0.000 0.308 147 R C -1.729 174.073 176.300 -0.830 0.000 0.961 147 R CA -0.530 55.250 56.100 -0.534 0.000 0.862 147 R CB 1.205 31.390 30.300 -0.191 0.000 1.144 147 R HN 0.407 nan 8.270 nan 0.000 0.447 148 W N 3.465 124.201 121.300 -0.940 0.000 2.666 148 W HA 0.541 5.195 4.660 -0.009 0.000 0.334 148 W C -1.009 175.332 176.519 -0.297 0.000 1.051 148 W CA -0.609 56.386 57.345 -0.585 0.000 1.224 148 W CB 1.989 31.084 29.460 -0.609 0.000 1.405 148 W HN 0.107 nan 8.180 nan 0.000 0.513 149 V N 2.265 122.195 119.914 0.028 0.000 2.638 149 V HA 0.391 4.506 4.120 -0.008 0.000 0.306 149 V C -0.648 175.489 176.094 0.071 0.000 1.052 149 V CA -1.364 60.965 62.300 0.049 0.000 0.885 149 V CB 1.792 33.619 31.823 0.007 0.000 0.999 149 V HN 0.502 nan 8.190 nan 0.000 0.424 150 E N 2.246 122.497 120.200 0.085 0.000 2.165 150 E HA 0.581 4.926 4.350 -0.008 0.000 0.266 150 E C -0.601 176.075 176.600 0.127 0.000 0.889 150 E CA -0.499 55.961 56.400 0.099 0.000 0.756 150 E CB 2.239 31.977 29.700 0.064 0.000 1.131 150 E HN 0.751 nan 8.360 nan 0.000 0.411 151 T N 0.894 115.509 114.554 0.102 0.000 2.879 151 T HA 0.573 4.918 4.350 -0.008 0.000 0.290 151 T C 0.750 175.495 174.700 0.075 0.000 0.993 151 T CA 0.258 62.411 62.100 0.088 0.000 0.975 151 T CB 1.302 70.203 68.868 0.055 0.000 0.981 151 T HN 0.681 nan 8.240 nan 0.000 0.439 152 G N 4.462 113.302 108.800 0.066 0.000 2.651 152 G HA2 -0.385 3.570 3.960 -0.008 0.000 0.315 152 G HA3 -0.385 3.570 3.960 -0.008 0.000 0.315 152 G C 0.826 175.765 174.900 0.064 0.000 1.258 152 G CA 0.653 45.779 45.100 0.042 0.000 1.002 152 G HN 0.962 nan 8.290 nan 0.000 0.551 153 N N 1.150 119.878 118.700 0.047 0.000 2.461 153 N HA 0.029 4.764 4.740 -0.008 0.000 0.188 153 N C 0.047 175.590 175.510 0.055 0.000 1.134 153 N CA 0.184 53.265 53.050 0.052 0.000 0.878 153 N CB -0.205 38.302 38.487 0.034 0.000 0.972 153 N HN 0.403 nan 8.380 nan 0.000 0.456 154 K N 1.394 121.827 120.400 0.055 0.000 2.183 154 K HA 0.268 4.583 4.320 -0.008 0.000 0.274 154 K C -0.816 175.820 176.600 0.059 0.000 1.009 154 K CA -0.364 55.950 56.287 0.045 0.000 0.888 154 K CB 2.398 34.915 32.500 0.028 0.000 1.078 154 K HN 0.054 nan 8.250 nan 0.000 0.459 155 L N 3.463 124.721 121.223 0.057 0.000 2.325 155 L HA 0.371 4.706 4.340 -0.008 0.000 0.281 155 L C -0.853 176.044 176.870 0.046 0.000 1.004 155 L CA -0.564 54.328 54.840 0.086 0.000 0.823 155 L CB 1.419 43.551 42.059 0.122 0.000 1.236 155 L HN 0.623 nan 8.230 nan 0.000 0.415 156 K N 4.049 124.457 120.400 0.012 0.000 2.270 156 K HA 0.522 4.837 4.320 -0.008 0.000 0.255 156 K C -1.753 174.685 176.600 -0.271 0.000 0.936 156 K CA -0.524 55.698 56.287 -0.108 0.000 0.809 156 K CB 2.516 34.957 32.500 -0.098 0.000 1.131 156 K HN 0.402 nan 8.250 nan 0.000 0.427 157 V N 4.041 123.648 119.914 -0.511 0.000 2.459 157 V HA 0.400 4.515 4.120 -0.008 0.000 0.295 157 V C -1.346 174.339 176.094 -0.682 0.000 1.029 157 V CA -0.391 61.285 62.300 -1.040 0.000 0.874 157 V CB 1.622 32.506 31.823 -1.566 0.000 0.985 157 V HN 0.884 nan 8.190 nan 0.000 0.438 158 E N 4.787 124.583 120.200 -0.673 0.000 2.165 158 E HA 0.355 4.700 4.350 -0.008 0.000 0.266 158 E C -1.107 175.262 176.600 -0.386 0.000 0.889 158 E CA -0.553 55.603 56.400 -0.406 0.000 0.756 158 E CB 1.611 31.143 29.700 -0.281 0.000 1.131 158 E HN 0.623 nan 8.360 nan 0.000 0.411 159 N N 4.030 122.559 118.700 -0.285 0.000 2.558 159 N HA 0.185 4.920 4.740 -0.008 0.000 0.242 159 N C -2.184 173.236 175.510 -0.149 0.000 0.979 159 N CA -2.375 50.530 53.050 -0.241 0.000 0.931 159 N CB 1.006 39.339 38.487 -0.258 0.000 1.122 159 N HN 0.215 nan 8.380 nan 0.000 0.508 160 P HA 0.089 nan 4.420 nan 0.000 0.256 160 P C -0.218 177.094 177.300 0.020 0.000 1.384 160 P CA 0.077 63.214 63.100 0.061 0.000 0.879 160 P CB -0.117 31.624 31.700 0.068 0.000 1.403 161 T N -3.037 111.367 114.554 -0.251 0.000 2.944 161 T HA 0.429 4.774 4.350 -0.008 0.000 0.284 161 T C -2.083 172.006 174.700 -1.019 0.000 1.010 161 T CA -2.311 59.584 62.100 -0.341 0.000 1.025 161 T CB 1.660 70.521 68.868 -0.011 0.000 1.079 161 T HN -0.239 nan 8.240 nan 0.000 0.516 162 P HA 0.180 nan 4.420 nan 0.000 0.247 162 P C -0.536 176.234 177.300 -0.883 0.000 1.225 162 P CA 0.064 62.530 63.100 -1.056 0.000 0.768 162 P CB -0.376 30.919 31.700 -0.676 0.000 1.020 163 F N -1.000 118.702 119.950 -0.413 0.000 2.458 163 F HA 0.365 4.887 4.527 -0.008 0.000 0.330 163 F C 0.954 176.569 175.800 -0.308 0.000 1.082 163 F CA -1.286 56.563 58.000 -0.252 0.000 0.995 163 F CB 0.608 39.516 39.000 -0.154 0.000 1.170 163 F HN -0.253 nan 8.300 nan 0.000 0.478 164 Y N 2.716 123.035 120.300 0.032 0.000 2.511 164 Y HA 0.150 4.694 4.550 -0.009 0.000 0.332 164 Y C 0.390 176.295 175.900 0.008 0.000 1.177 164 Y CA -0.075 58.023 58.100 -0.003 0.000 1.422 164 Y CB 0.342 38.741 38.460 -0.102 0.000 1.271 164 Y HN 0.217 nan 8.280 nan 0.000 0.550 165 M N 4.416 124.090 119.600 0.123 0.000 2.036 165 M HA 0.191 4.666 4.480 -0.008 0.000 0.337 165 M C -0.932 175.430 176.300 0.103 0.000 1.012 165 M CA -0.496 54.836 55.300 0.053 0.000 0.962 165 M CB 0.737 33.311 32.600 -0.044 0.000 1.423 165 M HN 0.597 nan 8.290 nan 0.000 0.405 166 N N 4.016 122.769 118.700 0.088 0.000 2.558 166 N HA 0.271 5.006 4.740 -0.008 0.000 0.233 166 N C -0.859 174.718 175.510 0.112 0.000 1.038 166 N CA -0.468 52.646 53.050 0.106 0.000 0.934 166 N CB 1.153 39.660 38.487 0.033 0.000 1.175 166 N HN 0.378 nan 8.380 nan 0.000 0.512 167 L N 1.710 123.014 121.223 0.135 0.000 2.349 167 L HA 0.532 4.867 4.340 -0.008 0.000 0.275 167 L C 0.707 177.674 176.870 0.161 0.000 1.115 167 L CA -0.698 54.245 54.840 0.170 0.000 0.820 167 L CB 0.599 42.761 42.059 0.172 0.000 1.135 167 L HN 0.414 nan 8.230 nan 0.000 0.445 168 A N 1.449 124.375 122.820 0.176 0.000 2.469 168 A HA 0.677 4.992 4.320 -0.008 0.000 0.299 168 A C 0.408 178.080 177.584 0.145 0.000 1.098 168 A CA -0.305 51.814 52.037 0.136 0.000 0.737 168 A CB 1.170 20.232 19.000 0.103 0.000 1.312 168 A HN 0.699 nan 8.150 nan 0.000 0.414 169 S N -1.057 114.706 115.700 0.106 0.000 3.581 169 S HA -0.142 4.323 4.470 -0.008 0.000 0.354 169 S C 0.194 174.855 174.600 0.102 0.000 1.059 169 S CA 0.711 58.962 58.200 0.084 0.000 1.060 169 S CB -2.004 61.232 63.200 0.060 0.000 0.908 169 S HN 1.231 nan 8.310 nan 0.000 0.475 170 V N 2.272 122.262 119.914 0.126 0.000 2.521 170 V HA 0.449 4.564 4.120 -0.008 0.000 0.286 170 V C 0.971 177.094 176.094 0.047 0.000 1.034 170 V CA 0.567 62.937 62.300 0.118 0.000 1.045 170 V CB 0.996 32.898 31.823 0.132 0.000 0.974 170 V HN 0.655 nan 8.190 nan 0.000 0.480 171 T N 1.870 116.430 114.554 0.010 0.000 2.900 171 T HA 0.757 5.102 4.350 -0.008 0.000 0.295 171 T C -0.942 173.729 174.700 -0.048 0.000 1.044 171 T CA -0.787 61.308 62.100 -0.007 0.000 0.995 171 T CB 1.910 70.782 68.868 0.007 0.000 1.072 171 T HN 0.264 nan 8.240 nan 0.000 0.473 172 V N 1.810 121.705 119.914 -0.032 0.000 2.407 172 V HA 0.657 4.772 4.120 -0.008 0.000 0.291 172 V C 1.155 177.246 176.094 -0.006 0.000 1.018 172 V CA -0.072 62.202 62.300 -0.044 0.000 0.842 172 V CB 0.792 32.590 31.823 -0.042 0.000 0.996 172 V HN 1.518 nan 8.190 nan 0.000 0.426 173 G N 3.829 112.627 108.800 -0.003 0.000 2.390 173 G HA2 0.014 3.969 3.960 -0.008 0.000 0.299 173 G HA3 0.014 3.969 3.960 -0.008 0.000 0.299 173 G C 1.278 176.193 174.900 0.024 0.000 1.002 173 G CA 1.018 46.130 45.100 0.020 0.000 0.979 173 G HN 2.287 nan 8.290 nan 0.000 0.513 174 G N -1.349 107.463 108.800 0.020 0.000 2.234 174 G HA2 -0.305 3.650 3.960 -0.008 0.000 0.260 174 G HA3 -0.305 3.650 3.960 -0.008 0.000 0.260 174 G C 0.552 175.464 174.900 0.020 0.000 0.987 174 G CA 0.950 46.063 45.100 0.022 0.000 0.625 174 G HN 1.081 nan 8.290 nan 0.000 0.532 175 K N 1.514 121.927 120.400 0.021 0.000 2.312 175 K HA 0.395 4.710 4.320 -0.008 0.000 0.287 175 K C -2.697 173.916 176.600 0.021 0.000 1.062 175 K CA -1.841 54.459 56.287 0.023 0.000 0.934 175 K CB 1.286 33.802 32.500 0.028 0.000 1.027 175 K HN 0.085 nan 8.250 nan 0.000 0.478 176 P HA 0.040 nan 4.420 nan 0.000 0.263 176 P C -0.348 176.971 177.300 0.032 0.000 1.195 176 P CA 0.104 63.221 63.100 0.029 0.000 0.762 176 P CB 0.345 32.063 31.700 0.030 0.000 0.799 177 I N 3.598 124.191 120.570 0.038 0.000 2.312 177 I HA 0.216 4.381 4.170 -0.008 0.000 0.290 177 I C 0.859 177.008 176.117 0.054 0.000 1.008 177 I CA -0.193 61.135 61.300 0.045 0.000 1.226 177 I CB 0.711 38.743 38.000 0.053 0.000 1.371 177 I HN 0.305 nan 8.210 nan 0.000 0.468 178 T N 0.932 115.514 114.554 0.047 0.000 2.888 178 T HA 0.692 5.037 4.350 -0.008 0.000 0.284 178 T C 0.744 175.471 174.700 0.044 0.000 1.017 178 T CA -0.011 62.117 62.100 0.048 0.000 1.022 178 T CB 2.003 70.894 68.868 0.040 0.000 1.013 178 T HN 1.007 nan 8.240 nan 0.000 0.465 179 G N 1.321 110.149 108.800 0.046 0.000 2.159 179 G HA2 -0.185 3.770 3.960 -0.008 0.000 0.227 179 G HA3 -0.185 3.770 3.960 -0.008 0.000 0.227 179 G C -0.087 174.830 174.900 0.028 0.000 0.986 179 G CA -0.110 45.011 45.100 0.034 0.000 0.651 179 G HN 0.980 nan 8.290 nan 0.000 0.523 180 L N 1.570 122.819 121.223 0.043 0.000 2.418 180 L HA 0.422 4.757 4.340 -0.008 0.000 0.274 180 L C 0.857 177.740 176.870 0.021 0.000 1.135 180 L CA -0.382 54.475 54.840 0.029 0.000 0.870 180 L CB 0.332 42.429 42.059 0.063 0.000 1.154 180 L HN 0.326 nan 8.230 nan 0.000 0.462 181 E N 3.511 123.693 120.200 -0.030 0.000 2.392 181 E HA 0.064 4.409 4.350 -0.008 0.000 0.256 181 E C -0.940 175.639 176.600 -0.035 0.000 1.145 181 E CA -0.346 56.017 56.400 -0.061 0.000 0.929 181 E CB 0.511 30.095 29.700 -0.194 0.000 0.998 181 E HN 0.502 nan 8.360 nan 0.000 0.442 182 Y N -1.399 118.940 120.300 0.065 0.000 2.702 182 Y HA 0.190 4.735 4.550 -0.008 0.000 0.336 182 Y C -0.341 175.584 175.900 0.041 0.000 1.235 182 Y CA -1.055 57.084 58.100 0.064 0.000 1.492 182 Y CB 0.110 38.630 38.460 0.101 0.000 1.308 182 Y HN -0.016 nan 8.280 nan 0.000 0.589 183 V N 6.084 126.096 119.914 0.164 0.000 2.333 183 V HA 0.300 4.415 4.120 -0.008 0.000 0.274 183 V C -2.069 174.051 176.094 0.044 0.000 1.028 183 V CA -2.150 60.149 62.300 -0.001 0.000 0.851 183 V CB 0.694 32.430 31.823 -0.144 0.000 1.000 183 V HN 0.696 nan 8.190 nan 0.000 0.456 184 P HA 0.214 nan 4.420 nan 0.000 0.271 184 P C -2.633 174.405 177.300 -0.437 0.000 1.244 184 P CA -1.296 61.623 63.100 -0.301 0.000 0.793 184 P CB -0.205 31.428 31.700 -0.112 0.000 0.984 185 P HA -0.009 nan 4.420 nan 0.000 0.265 185 P C -0.479 176.613 177.300 -0.346 0.000 1.187 185 P CA 0.535 63.266 63.100 -0.616 0.000 0.766 185 P CB -0.384 30.941 31.700 -0.624 0.000 0.820 186 F N -0.910 118.941 119.950 -0.164 0.000 3.048 186 F HA -0.186 4.336 4.527 -0.008 0.000 0.269 186 F C 0.715 176.439 175.800 -0.126 0.000 0.960 186 F CA 1.033 58.956 58.000 -0.128 0.000 0.909 186 F CB -2.320 36.614 39.000 -0.109 0.000 0.837 186 F HN 0.385 nan 8.300 nan 0.000 0.768 187 A N -1.013 121.779 122.820 -0.046 0.000 2.566 187 A HA 0.811 5.126 4.320 -0.008 0.000 0.292 187 A C -0.729 176.777 177.584 -0.130 0.000 1.112 187 A CA -0.825 51.167 52.037 -0.075 0.000 0.707 187 A CB 1.848 20.793 19.000 -0.092 0.000 1.302 187 A HN 0.071 nan 8.150 nan 0.000 0.409 188 D N 0.779 121.101 120.400 -0.131 0.000 2.419 188 D HA 0.591 5.226 4.640 -0.008 0.000 0.234 188 D C -0.967 175.232 176.300 -0.169 0.000 1.014 188 D CA -0.418 53.475 54.000 -0.178 0.000 0.919 188 D CB 1.668 42.376 40.800 -0.153 0.000 1.366 188 D HN 0.302 nan 8.370 nan 0.000 0.490 189 K N 0.335 120.611 120.400 -0.207 0.000 2.422 189 K HA 0.602 4.917 4.320 -0.008 0.000 0.251 189 K C -0.896 175.613 176.600 -0.151 0.000 0.933 189 K CA -0.658 55.528 56.287 -0.168 0.000 0.798 189 K CB 2.363 34.759 32.500 -0.173 0.000 1.238 189 K HN 0.306 nan 8.250 nan 0.000 0.428 190 T N 2.742 117.237 114.554 -0.098 0.000 2.841 190 T HA 0.575 4.920 4.350 -0.008 0.000 0.285 190 T C -0.477 174.201 174.700 -0.037 0.000 0.991 190 T CA -0.778 61.283 62.100 -0.064 0.000 0.966 190 T CB 0.727 69.564 68.868 -0.051 0.000 0.962 190 T HN 0.461 nan 8.240 nan 0.000 0.438 191 L N 1.326 122.542 121.223 -0.011 0.000 2.362 191 L HA 0.782 5.117 4.340 -0.008 0.000 0.271 191 L C -0.146 176.735 176.870 0.018 0.000 1.002 191 L CA -1.234 53.610 54.840 0.006 0.000 0.818 191 L CB 1.226 43.297 42.059 0.020 0.000 1.298 191 L HN 0.239 nan 8.230 nan 0.000 0.420 199 G N 2.320 110.966 108.800 -0.255 0.000 2.342 199 G HA2 -0.138 3.817 3.960 -0.008 0.000 0.220 199 G HA3 -0.138 3.817 3.960 -0.008 0.000 0.220 199 G C -1.392 173.454 174.900 -0.091 0.000 1.243 199 G CA -0.332 44.705 45.100 -0.104 0.000 1.083 199 G HN 0.527 nan 8.290 nan 0.000 0.500 200 D N 0.371 120.760 120.400 -0.017 0.000 2.382 200 D HA 0.500 5.135 4.640 -0.008 0.000 0.245 200 D C 0.563 176.860 176.300 -0.004 0.000 1.120 200 D CA 0.429 54.441 54.000 0.021 0.000 0.890 200 D CB 1.069 41.905 40.800 0.061 0.000 1.201 200 D HN 0.509 nan 8.370 nan 0.000 0.433 201 I N 1.074 121.634 120.570 -0.017 0.000 2.437 201 I HA 0.233 4.398 4.170 -0.008 0.000 0.298 201 I C 0.544 176.690 176.117 0.048 0.000 0.984 201 I CA -0.453 60.756 61.300 -0.151 0.000 1.214 201 I CB 1.327 38.925 38.000 -0.671 0.000 1.365 201 I HN 0.213 nan 8.210 nan 0.000 0.469 202 E N 6.070 126.279 120.200 0.014 0.000 2.266 202 E HA 0.569 4.914 4.350 -0.008 0.000 0.268 202 E C -1.924 174.759 176.600 0.139 0.000 0.879 202 E CA -0.726 55.633 56.400 -0.068 0.000 0.762 202 E CB 1.844 31.432 29.700 -0.187 0.000 1.199 202 E HN 0.578 nan 8.360 nan 0.000 0.422 203 W N 2.154 123.375 121.300 -0.132 0.000 3.025 203 W HA 0.643 5.299 4.660 -0.006 0.000 0.343 203 W C -1.483 175.096 176.519 0.099 0.000 1.246 203 W CA -0.951 56.393 57.345 -0.002 0.000 1.178 203 W CB 0.875 30.383 29.460 0.079 0.000 1.463 203 W HN 0.394 nan 8.180 nan 0.000 0.578 204 R N 0.959 121.611 120.500 0.254 0.000 2.888 204 R HA 0.767 5.102 4.340 -0.008 0.000 0.266 204 R C -0.737 175.727 176.300 0.274 0.000 1.020 204 R CA -1.193 55.014 56.100 0.178 0.000 0.963 204 R CB 2.339 32.682 30.300 0.071 0.000 1.197 204 R HN 0.573 nan 8.270 nan 0.000 0.481 205 V N -1.158 118.876 119.914 0.200 0.000 2.715 205 V HA 0.596 4.711 4.120 -0.008 0.000 0.310 205 V C 0.011 176.155 176.094 0.084 0.000 1.054 205 V CA -0.996 61.389 62.300 0.141 0.000 0.928 205 V CB 1.631 33.504 31.823 0.083 0.000 1.007 205 V HN 0.595 nan 8.190 nan 0.000 0.437 206 I N 4.129 124.737 120.570 0.062 0.000 2.452 206 I HA 0.286 4.451 4.170 -0.008 0.000 0.287 206 I C 1.290 177.408 176.117 0.003 0.000 1.079 206 I CA 0.181 61.502 61.300 0.035 0.000 1.387 206 I CB 1.332 39.348 38.000 0.026 0.000 1.404 206 I HN 1.013 nan 8.210 nan 0.000 0.522 207 T N 0.856 115.418 114.554 0.014 0.000 2.754 207 T HA 0.062 4.407 4.350 -0.008 0.000 0.286 207 T C 0.941 175.577 174.700 -0.107 0.000 0.997 207 T CA -0.623 61.473 62.100 -0.007 0.000 0.982 207 T CB 0.832 69.759 68.868 0.098 0.000 1.027 207 T HN 0.521 nan 8.240 nan 0.000 0.529 208 D N -0.038 120.210 120.400 -0.253 0.000 2.265 208 D HA -0.052 4.583 4.640 -0.008 0.000 0.208 208 D C 0.899 176.761 176.300 -0.731 0.000 0.977 208 D CA 1.239 54.904 54.000 -0.559 0.000 0.871 208 D CB -0.232 40.086 40.800 -0.804 0.000 0.925 208 D HN 0.632 nan 8.370 nan 0.000 0.485 209 F N -1.120 118.829 119.950 -0.003 0.000 2.653 209 F HA 0.354 4.876 4.527 -0.008 0.000 0.304 209 F C 1.910 177.709 175.800 -0.002 0.000 1.092 209 F CA 0.042 58.041 58.000 -0.000 0.000 1.279 209 F CB 0.687 39.688 39.000 0.003 0.000 1.044 209 F HN -0.017 nan 8.300 nan 0.000 0.564 210 G N -0.004 108.839 108.800 0.072 0.000 2.217 210 G HA2 -0.197 3.758 3.960 -0.008 0.000 0.246 210 G HA3 -0.197 3.758 3.960 -0.008 0.000 0.246 210 G C 0.784 175.719 174.900 0.058 0.000 0.990 210 G CA -0.231 44.898 45.100 0.048 0.000 0.627 210 G HN 0.744 nan 8.290 nan 0.000 0.522 211 G N -0.460 108.389 108.800 0.082 0.000 2.537 211 G HA2 0.604 4.559 3.960 -0.008 0.000 0.297 211 G HA3 0.604 4.559 3.960 -0.008 0.000 0.297 211 G C -0.346 174.589 174.900 0.058 0.000 1.310 211 G CA -0.269 44.870 45.100 0.065 0.000 1.027 211 G HN 0.409 nan 8.290 nan 0.000 0.505 212 E N -0.372 119.857 120.200 0.048 0.000 2.204 212 E HA 0.397 4.742 4.350 -0.008 0.000 0.276 212 E C 0.327 176.946 176.600 0.032 0.000 0.974 212 E CA -0.483 55.943 56.400 0.043 0.000 0.815 212 E CB 1.661 31.385 29.700 0.039 0.000 1.119 212 E HN 0.541 nan 8.360 nan 0.000 0.393 213 S N 1.347 117.060 115.700 0.022 0.000 2.617 213 S HA 0.048 4.513 4.470 -0.008 0.000 0.259 213 S C 0.158 174.694 174.600 -0.108 0.000 1.301 213 S CA -0.573 57.606 58.200 -0.035 0.000 0.984 213 S CB 0.136 63.320 63.200 -0.026 0.000 0.954 213 S HN 0.630 nan 8.310 nan 0.000 0.572 214 H N -1.001 117.998 119.070 -0.120 0.000 2.757 214 H HA 0.526 5.079 4.556 -0.006 0.000 0.370 214 H C -2.921 172.172 175.328 -0.391 0.000 1.172 214 H CA -1.523 54.383 56.048 -0.236 0.000 1.426 214 H CB -1.033 28.553 29.762 -0.293 0.000 1.438 214 H HN 0.343 nan 8.280 nan 0.000 0.612 215 P HA 0.151 nan 4.420 nan 0.000 0.274 215 P C -1.037 175.852 177.300 -0.684 0.000 1.231 215 P CA -0.063 62.795 63.100 -0.404 0.000 0.790 215 P CB 0.498 32.023 31.700 -0.292 0.000 0.951 216 F N 0.315 119.746 119.950 -0.864 0.000 2.556 216 F HA 0.487 5.010 4.527 -0.007 0.000 0.327 216 F C 1.033 176.016 175.800 -1.362 0.000 1.059 216 F CA -0.419 56.967 58.000 -1.023 0.000 0.953 216 F CB 1.530 39.642 39.000 -1.480 0.000 1.227 216 F HN 0.256 nan 8.300 nan 0.000 0.478 217 H N 0.215 119.022 119.070 -0.438 0.000 2.821 217 H HA 0.347 4.897 4.556 -0.009 0.000 0.373 217 H C -1.872 173.615 175.328 0.265 0.000 1.165 217 H CA -0.796 55.182 56.048 -0.117 0.000 1.154 217 H CB 2.830 32.559 29.762 -0.055 0.000 1.765 217 H HN 0.632 nan 8.280 nan 0.000 0.549 218 Y N 0.926 121.454 120.300 0.379 0.000 2.396 218 Y HA 0.279 4.824 4.550 -0.008 0.000 0.332 218 Y C -1.167 174.825 175.900 0.153 0.000 1.034 218 Y CA -0.612 57.684 58.100 0.327 0.000 1.057 218 Y CB 1.469 40.150 38.460 0.368 0.000 1.220 218 Y HN 0.324 nan 8.280 nan 0.000 0.440 219 V N 7.558 127.472 119.914 0.001 0.000 2.439 219 V HA 0.468 4.583 4.120 -0.008 0.000 0.282 219 V C -0.290 175.851 176.094 0.078 0.000 1.039 219 V CA -0.082 62.234 62.300 0.026 0.000 0.913 219 V CB 0.882 32.680 31.823 -0.041 0.000 0.983 219 V HN 0.795 nan 8.190 nan 0.000 0.460 220 L N 2.613 123.885 121.223 0.083 0.000 2.969 220 L HA 0.998 5.333 4.340 -0.008 0.000 0.197 220 L C -0.107 176.772 176.870 0.015 0.000 1.540 220 L CA 0.248 55.130 54.840 0.070 0.000 1.275 220 L CB -0.380 41.754 42.059 0.125 0.000 1.787 220 L HN 0.695 nan 8.230 nan 0.000 0.541 221 K N 0.000 120.533 120.400 0.221 0.000 2.780 221 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 221 K CA 0.000 nan 56.287 nan 0.000 0.838 221 K CB 0.000 nan 32.500 nan 0.000 1.064 221 K HN 0.000 nan 8.250 nan 0.000 0.543