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 3krd_1_Q DATA FIRST_RESID 8 DATA SEQUENCE SPEQAMRERS ELARKGIARA KSVVALAYAG GVLFVAENPS RSLQKISELY DATA SEQUENCE DRVGFAAAGK FNEFDNLRRG GIQFADTRGY AYDRRDVTGR QLANVYAQTL DATA SEQUENCE GTIFTEQAKP YEVELCVAEV AHYGETKRPE LYRITYDGSI ADEPHFVVMG DATA SEQUENCE GTTEPIANAL KESYAENASL TDALRIAVAA LRAGXXXXXX XXXXXXXVAS DATA SEQUENCE LEVAVLDANR PRRAFRRITG SALQALL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.602 174.600 0.004 0.000 1.055 8 S CA 0.000 58.202 58.200 0.003 0.000 1.107 8 S CB 0.000 63.204 63.200 0.006 0.000 0.593 9 P HA -0.065 nan 4.420 nan 0.000 0.216 9 P C 1.129 178.440 177.300 0.018 0.000 1.150 9 P CA 1.377 64.482 63.100 0.009 0.000 0.837 9 P CB 0.014 31.721 31.700 0.012 0.000 0.786 10 E N -0.338 119.875 120.200 0.021 0.000 2.107 10 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 10 E C 2.091 178.709 176.600 0.029 0.000 0.982 10 E CA 0.821 57.239 56.400 0.030 0.000 0.809 10 E CB -0.365 29.352 29.700 0.027 0.000 0.756 10 E HN 0.460 nan 8.360 nan 0.000 0.459 11 Q N 0.694 120.505 119.800 0.019 0.000 2.119 11 Q HA -0.110 4.230 4.340 -0.000 0.000 0.201 11 Q C 2.254 178.260 176.000 0.010 0.000 0.972 11 Q CA 1.224 57.036 55.803 0.015 0.000 0.847 11 Q CB -0.182 28.561 28.738 0.008 0.000 0.903 11 Q HN 0.215 nan 8.270 nan 0.000 0.433 12 A N 1.025 123.845 122.820 0.001 0.000 1.834 12 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 12 A C 2.102 179.677 177.584 -0.014 0.000 1.203 12 A CA 1.758 53.783 52.037 -0.021 0.000 0.621 12 A CB -0.714 18.266 19.000 -0.033 0.000 0.841 12 A HN 0.320 nan 8.150 nan 0.000 0.446 13 M N -0.844 118.767 119.600 0.018 0.000 2.089 13 M HA -0.227 4.253 4.480 -0.000 0.000 0.257 13 M C 2.209 178.586 176.300 0.128 0.000 1.071 13 M CA 2.299 57.654 55.300 0.091 0.000 1.096 13 M CB -0.296 32.382 32.600 0.131 0.000 1.330 13 M HN 0.497 nan 8.290 nan 0.000 0.403 14 R N -0.547 120.004 120.500 0.085 0.000 2.073 14 R HA -0.215 4.125 4.340 -0.000 0.000 0.234 14 R C 2.151 178.490 176.300 0.066 0.000 1.134 14 R CA 2.193 58.341 56.100 0.080 0.000 0.952 14 R CB -0.311 30.020 30.300 0.052 0.000 0.850 14 R HN 0.506 nan 8.270 nan 0.000 0.433 15 E N -0.187 120.034 120.200 0.036 0.000 2.072 15 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 15 E C 2.047 178.652 176.600 0.009 0.000 0.985 15 E CA 1.364 57.773 56.400 0.015 0.000 0.801 15 E CB 0.142 29.841 29.700 -0.002 0.000 0.750 15 E HN 0.308 nan 8.360 nan 0.000 0.452 16 R N -0.210 120.287 120.500 -0.005 0.000 2.075 16 R HA -0.069 4.270 4.340 -0.000 0.000 0.232 16 R C 2.658 179.021 176.300 0.104 0.000 1.126 16 R CA 1.293 57.368 56.100 -0.043 0.000 0.963 16 R CB -0.494 29.639 30.300 -0.280 0.000 0.858 16 R HN 0.072 nan 8.270 nan 0.000 0.435 17 S N 0.761 116.606 115.700 0.242 0.000 2.368 17 S HA -0.173 4.297 4.470 -0.000 0.000 0.225 17 S C 1.895 176.517 174.600 0.036 0.000 1.030 17 S CA 1.348 59.720 58.200 0.288 0.000 0.999 17 S CB -0.052 63.360 63.200 0.354 0.000 0.844 17 S HN 0.190 nan 8.310 nan 0.000 0.459 18 E N 1.242 121.467 120.200 0.041 0.000 2.077 18 E HA -0.049 4.301 4.350 -0.000 0.000 0.193 18 E C 1.956 178.529 176.600 -0.046 0.000 0.989 18 E CA 1.067 57.468 56.400 0.002 0.000 0.800 18 E CB -0.642 29.068 29.700 0.018 0.000 0.746 18 E HN 0.566 nan 8.360 nan 0.000 0.452 19 L N -0.451 120.744 121.223 -0.047 0.000 2.046 19 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 19 L C 2.214 179.017 176.870 -0.111 0.000 1.077 19 L CA 1.523 56.328 54.840 -0.058 0.000 0.747 19 L CB -0.365 41.671 42.059 -0.038 0.000 0.896 19 L HN 0.233 nan 8.230 nan 0.000 0.432 20 A N -0.466 122.218 122.820 -0.227 0.000 1.902 20 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 20 A C 2.353 179.729 177.584 -0.346 0.000 1.181 20 A CA 1.502 53.303 52.037 -0.393 0.000 0.623 20 A CB -0.520 17.887 19.000 -0.989 0.000 0.818 20 A HN 0.374 nan 8.150 nan 0.000 0.443 21 R N -0.219 120.082 120.500 -0.331 0.000 2.081 21 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 21 R C 2.199 178.479 176.300 -0.034 0.000 1.131 21 R CA 1.599 57.643 56.100 -0.094 0.000 0.960 21 R CB -0.279 30.015 30.300 -0.009 0.000 0.856 21 R HN 0.518 nan 8.270 nan 0.000 0.436 22 K N -0.596 119.780 120.400 -0.041 0.000 2.057 22 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 22 K C 2.152 178.747 176.600 -0.007 0.000 1.049 22 K CA 1.433 57.712 56.287 -0.014 0.000 0.931 22 K CB -0.318 32.174 32.500 -0.014 0.000 0.714 22 K HN 0.271 nan 8.250 nan 0.000 0.440 23 G N 1.990 110.778 108.800 -0.019 0.000 2.421 23 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 23 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 23 G C 1.562 176.478 174.900 0.026 0.000 1.171 23 G CA 0.704 45.805 45.100 0.001 0.000 0.775 23 G HN 0.162 nan 8.290 nan 0.000 0.543 24 I N 1.333 121.920 120.570 0.028 0.000 2.315 24 I HA -0.112 4.057 4.170 -0.000 0.000 0.248 24 I C 3.265 179.412 176.117 0.049 0.000 1.117 24 I CA 0.902 62.237 61.300 0.058 0.000 1.404 24 I CB -0.485 37.564 38.000 0.081 0.000 1.071 24 I HN 0.227 nan 8.210 nan 0.000 0.419 25 A N 2.404 125.246 122.820 0.037 0.000 1.883 25 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 25 A C 2.386 179.988 177.584 0.031 0.000 1.186 25 A CA 1.870 53.927 52.037 0.033 0.000 0.624 25 A CB -0.726 18.290 19.000 0.027 0.000 0.822 25 A HN 0.576 nan 8.150 nan 0.000 0.444 26 R N -0.406 120.111 120.500 0.028 0.000 2.339 26 R HA 0.357 4.697 4.340 -0.000 0.000 0.199 26 R C 0.560 176.882 176.300 0.037 0.000 1.018 26 R CA 0.610 56.726 56.100 0.028 0.000 1.036 26 R CB -0.466 29.847 30.300 0.022 0.000 0.899 26 R HN 0.366 nan 8.270 nan 0.000 0.473 27 A N 1.479 124.328 122.820 0.048 0.000 2.294 27 A HA 0.402 4.722 4.320 -0.000 0.000 0.330 27 A C -0.557 177.060 177.584 0.054 0.000 1.133 27 A CA -0.872 51.203 52.037 0.064 0.000 0.836 27 A CB 0.806 19.860 19.000 0.091 0.000 1.190 27 A HN 0.276 nan 8.150 nan 0.000 0.492 28 K N 0.629 121.065 120.400 0.061 0.000 2.336 28 K HA 0.292 4.611 4.320 -0.000 0.000 0.262 28 K C -0.043 176.579 176.600 0.037 0.000 0.992 28 K CA 0.140 56.455 56.287 0.046 0.000 0.927 28 K CB 0.338 32.869 32.500 0.052 0.000 0.956 28 K HN 0.599 nan 8.250 nan 0.000 0.495 29 S N 0.548 116.264 115.700 0.027 0.000 2.616 29 S HA 0.430 4.900 4.470 -0.000 0.000 0.277 29 S C -0.485 174.125 174.600 0.016 0.000 1.234 29 S CA -0.940 57.272 58.200 0.019 0.000 1.028 29 S CB 1.357 64.567 63.200 0.018 0.000 0.988 29 S HN 0.294 nan 8.310 nan 0.000 0.522 30 V N 2.008 121.929 119.914 0.011 0.000 2.925 30 V HA 0.657 4.777 4.120 -0.000 0.000 0.311 30 V C -0.729 175.392 176.094 0.044 0.000 1.104 30 V CA -0.652 61.661 62.300 0.021 0.000 0.954 30 V CB 2.021 33.833 31.823 -0.018 0.000 1.022 30 V HN 0.637 nan 8.190 nan 0.000 0.427 31 V N 1.951 121.908 119.914 0.073 0.000 2.925 31 V HA 0.950 5.070 4.120 -0.000 0.000 0.311 31 V C -0.293 175.866 176.094 0.108 0.000 1.104 31 V CA -0.362 61.985 62.300 0.078 0.000 0.954 31 V CB 2.172 34.016 31.823 0.036 0.000 1.022 31 V HN 1.153 nan 8.190 nan 0.000 0.427 32 A N 4.728 127.598 122.820 0.083 0.000 2.398 32 A HA 0.992 5.312 4.320 -0.000 0.000 0.301 32 A C -1.526 176.062 177.584 0.007 0.000 1.041 32 A CA -0.459 51.549 52.037 -0.049 0.000 0.711 32 A CB 1.541 20.493 19.000 -0.081 0.000 1.240 32 A HN 1.279 nan 8.150 nan 0.000 0.420 33 L N -0.506 120.708 121.223 -0.015 0.000 2.506 33 L HA 0.955 5.295 4.340 -0.000 0.000 0.257 33 L C -0.061 176.916 176.870 0.179 0.000 0.964 33 L CA -0.852 54.085 54.840 0.162 0.000 0.836 33 L CB 1.046 43.304 42.059 0.331 0.000 1.384 33 L HN 1.036 nan 8.230 nan 0.000 0.410 34 A N 1.380 124.352 122.820 0.253 0.000 2.371 34 A HA 0.739 5.059 4.320 -0.000 0.000 0.257 34 A C -0.775 177.042 177.584 0.388 0.000 1.089 34 A CA 0.206 52.390 52.037 0.246 0.000 0.794 34 A CB 0.132 19.235 19.000 0.171 0.000 1.029 34 A HN 1.326 nan 8.150 nan 0.000 0.488 35 Y N -2.178 118.176 120.300 0.091 0.000 2.728 35 Y HA 0.611 5.161 4.550 -0.000 0.000 0.330 35 Y C 0.878 176.793 175.900 0.025 0.000 1.234 35 Y CA -0.357 57.766 58.100 0.038 0.000 1.070 35 Y CB 0.836 39.294 38.460 -0.004 0.000 1.300 35 Y HN 0.714 nan 8.280 nan 0.000 0.467 36 A N 0.806 123.584 122.820 -0.070 0.000 1.940 36 A HA 0.031 4.351 4.320 -0.000 0.000 0.219 36 A C 1.826 179.167 177.584 -0.405 0.000 1.176 36 A CA 1.965 53.906 52.037 -0.161 0.000 0.631 36 A CB -1.571 17.423 19.000 -0.010 0.000 0.814 36 A HN 1.271 nan 8.150 nan 0.000 0.446 37 G N -2.497 105.761 108.800 -0.904 0.000 3.042 37 G HA2 0.455 4.415 3.960 -0.000 0.000 0.212 37 G HA3 0.455 4.415 3.960 -0.000 0.000 0.212 37 G C 0.662 175.134 174.900 -0.714 0.000 1.166 37 G CA 0.826 45.520 45.100 -0.677 0.000 0.767 37 G HN 1.335 nan 8.290 nan 0.000 0.546 38 G N -1.332 106.889 108.800 -0.964 0.000 2.480 38 G HA2 0.269 4.229 3.960 -0.000 0.000 0.109 38 G HA3 0.269 4.229 3.960 -0.000 0.000 0.109 38 G C -1.570 173.216 174.900 -0.189 0.000 1.172 38 G CA 0.147 45.020 45.100 -0.378 0.000 1.091 38 G HN 0.525 nan 8.290 nan 0.000 0.464 39 V N 0.584 120.530 119.914 0.053 0.000 2.914 39 V HA 0.807 4.927 4.120 -0.000 0.000 0.314 39 V C -1.017 175.135 176.094 0.098 0.000 1.084 39 V CA -0.650 61.680 62.300 0.050 0.000 0.963 39 V CB 1.842 33.564 31.823 -0.167 0.000 1.025 39 V HN 0.983 nan 8.190 nan 0.000 0.432 40 L N 3.557 124.748 121.223 -0.053 0.000 2.362 40 L HA 0.721 5.061 4.340 -0.000 0.000 0.275 40 L C -1.517 175.199 176.870 -0.256 0.000 0.998 40 L CA 0.068 54.837 54.840 -0.117 0.000 0.820 40 L CB 1.485 43.456 42.059 -0.148 0.000 1.270 40 L HN 0.445 nan 8.230 nan 0.000 0.415 41 F N 4.689 124.665 119.950 0.043 0.000 2.467 41 F HA 0.709 5.236 4.527 -0.000 0.000 0.336 41 F C -0.347 175.464 175.800 0.018 0.000 1.123 41 F CA -0.659 57.370 58.000 0.049 0.000 0.964 41 F CB 2.105 41.158 39.000 0.089 0.000 1.136 41 F HN 0.139 nan 8.300 nan 0.000 0.447 42 V N 3.007 123.039 119.914 0.198 0.000 2.569 42 V HA 0.854 4.974 4.120 -0.000 0.000 0.301 42 V C -0.679 175.470 176.094 0.091 0.000 1.044 42 V CA -0.813 61.551 62.300 0.106 0.000 0.874 42 V CB 1.516 33.364 31.823 0.042 0.000 1.002 42 V HN 0.893 nan 8.190 nan 0.000 0.424 43 A N 3.073 125.938 122.820 0.076 0.000 2.435 43 A HA 0.773 5.092 4.320 -0.000 0.000 0.304 43 A C -0.531 177.080 177.584 0.045 0.000 1.064 43 A CA -0.659 51.411 52.037 0.055 0.000 0.727 43 A CB 1.569 20.598 19.000 0.049 0.000 1.284 43 A HN 0.819 nan 8.150 nan 0.000 0.415 44 E N 1.369 121.590 120.200 0.036 0.000 2.166 44 E HA 0.211 4.560 4.350 -0.000 0.000 0.279 44 E C -1.017 175.609 176.600 0.043 0.000 1.095 44 E CA -0.059 56.361 56.400 0.033 0.000 0.888 44 E CB 0.242 29.959 29.700 0.027 0.000 1.041 44 E HN 0.478 nan 8.360 nan 0.000 0.414 45 N N 5.582 124.307 118.700 0.042 0.000 2.571 45 N HA 0.213 4.953 4.740 -0.000 0.000 0.286 45 N C -2.442 173.088 175.510 0.032 0.000 1.138 45 N CA -1.828 51.251 53.050 0.048 0.000 0.859 45 N CB 1.744 40.269 38.487 0.064 0.000 1.414 45 N HN 0.233 nan 8.380 nan 0.000 0.529 46 P HA 0.083 nan 4.420 nan 0.000 0.249 46 P C -0.147 177.157 177.300 0.006 0.000 1.229 46 P CA 0.226 63.334 63.100 0.012 0.000 0.788 46 P CB 0.373 32.077 31.700 0.007 0.000 1.072 47 S N 0.592 116.296 115.700 0.007 0.000 2.442 47 S HA 0.262 4.731 4.470 -0.000 0.000 0.297 47 S C 1.526 176.132 174.600 0.008 0.000 1.131 47 S CA -0.769 57.427 58.200 -0.006 0.000 1.092 47 S CB 0.856 64.036 63.200 -0.033 0.000 0.998 47 S HN 0.004 nan 8.310 nan 0.000 0.478 48 R N 3.083 123.586 120.500 0.004 0.000 2.066 48 R HA -0.007 4.333 4.340 -0.000 0.000 0.232 48 R C 1.474 177.787 176.300 0.022 0.000 1.131 48 R CA 1.674 57.783 56.100 0.015 0.000 0.955 48 R CB -0.781 29.525 30.300 0.009 0.000 0.851 48 R HN 0.556 nan 8.270 nan 0.000 0.432 49 S N 0.592 116.294 115.700 0.005 0.000 2.503 49 S HA 0.190 4.659 4.470 -0.000 0.000 0.217 49 S C 0.268 174.871 174.600 0.006 0.000 0.999 49 S CA -0.085 58.120 58.200 0.008 0.000 0.914 49 S CB 0.215 63.410 63.200 -0.007 0.000 0.782 49 S HN 0.013 nan 8.310 nan 0.000 0.520 50 L N 2.310 123.515 121.223 -0.031 0.000 2.272 50 L HA 0.470 4.810 4.340 -0.000 0.000 0.289 50 L C -0.147 176.794 176.870 0.118 0.000 1.032 50 L CA -0.058 54.745 54.840 -0.061 0.000 0.810 50 L CB 1.192 43.022 42.059 -0.381 0.000 1.205 50 L HN -0.008 nan 8.230 nan 0.000 0.422 51 Q N 2.084 122.054 119.800 0.284 0.000 2.256 51 Q HA 0.362 4.702 4.340 -0.000 0.000 0.257 51 Q C 0.278 176.560 176.000 0.469 0.000 0.936 51 Q CA -0.319 55.671 55.803 0.311 0.000 0.903 51 Q CB 1.881 30.761 28.738 0.237 0.000 1.263 51 Q HN 0.402 nan 8.270 nan 0.000 0.440 52 K N 1.598 122.189 120.400 0.318 0.000 2.360 52 K HA 0.299 4.618 4.320 -0.000 0.000 0.196 52 K C -0.183 176.437 176.600 0.033 0.000 1.049 52 K CA 0.307 56.696 56.287 0.169 0.000 1.049 52 K CB 0.800 33.320 32.500 0.033 0.000 0.881 52 K HN 0.485 nan 8.250 nan 0.000 0.542 53 I N 0.506 121.136 120.570 0.099 0.000 2.433 53 I HA 0.214 4.383 4.170 -0.000 0.000 0.292 53 I C -0.497 175.699 176.117 0.132 0.000 1.001 53 I CA -0.686 60.631 61.300 0.027 0.000 1.119 53 I CB 2.045 40.060 38.000 0.026 0.000 1.289 53 I HN -0.142 nan 8.210 nan 0.000 0.438 54 S N 4.382 120.090 115.700 0.013 0.000 2.570 54 S HA 0.306 4.775 4.470 -0.000 0.000 0.270 54 S C -1.161 172.983 174.600 -0.761 0.000 1.149 54 S CA -0.727 57.282 58.200 -0.319 0.000 0.837 54 S CB 1.880 64.983 63.200 -0.162 0.000 1.124 54 S HN 0.696 nan 8.310 nan 0.000 0.465 55 E N 2.397 121.831 120.200 -1.277 0.000 2.354 55 E HA 0.348 4.698 4.350 -0.000 0.000 0.269 55 E C 0.002 176.420 176.600 -0.303 0.000 1.036 55 E CA -0.391 55.464 56.400 -0.908 0.000 0.876 55 E CB 0.626 29.851 29.700 -0.792 0.000 1.009 55 E HN 0.675 nan 8.360 nan 0.000 0.416 56 L N 3.261 124.449 121.223 -0.059 0.000 2.435 56 L HA 0.265 4.605 4.340 -0.000 0.000 0.195 56 L C 0.039 177.037 176.870 0.213 0.000 1.072 56 L CA 0.035 54.918 54.840 0.072 0.000 0.833 56 L CB 0.401 42.564 42.059 0.174 0.000 1.081 56 L HN 0.609 nan 8.230 nan 0.000 0.485 57 Y N -0.884 119.445 120.300 0.048 0.000 2.744 57 Y HA 0.142 4.692 4.550 -0.000 0.000 0.330 57 Y C 0.533 176.487 175.900 0.090 0.000 1.263 57 Y CA -1.099 57.041 58.100 0.068 0.000 1.065 57 Y CB 0.763 39.277 38.460 0.089 0.000 1.306 57 Y HN -0.081 nan 8.280 nan 0.000 0.459 58 D N 0.355 120.639 120.400 -0.194 0.000 2.268 58 D HA -0.213 4.427 4.640 -0.000 0.000 0.189 58 D C 0.957 177.308 176.300 0.085 0.000 1.010 58 D CA 1.988 55.956 54.000 -0.052 0.000 0.862 58 D CB 0.180 40.971 40.800 -0.015 0.000 0.943 58 D HN 0.318 nan 8.370 nan 0.000 0.451 59 R N -0.596 119.978 120.500 0.122 0.000 2.596 59 R HA 0.283 4.623 4.340 -0.000 0.000 0.369 59 R C -0.504 175.894 176.300 0.163 0.000 1.042 59 R CA -0.177 55.971 56.100 0.080 0.000 1.120 59 R CB 0.687 30.914 30.300 -0.123 0.000 1.353 59 R HN 0.017 nan 8.270 nan 0.000 0.564 60 V N 0.199 120.252 119.914 0.233 0.000 2.448 60 V HA 0.724 4.844 4.120 -0.000 0.000 0.295 60 V C 0.478 176.751 176.094 0.299 0.000 1.025 60 V CA -0.989 61.473 62.300 0.269 0.000 0.859 60 V CB 1.903 33.885 31.823 0.265 0.000 0.988 60 V HN 0.283 nan 8.190 nan 0.000 0.431 61 G N 2.595 111.626 108.800 0.384 0.000 2.489 61 G HA2 0.752 4.712 3.960 -0.000 0.000 0.327 61 G HA3 0.752 4.712 3.960 -0.000 0.000 0.327 61 G C -1.682 173.407 174.900 0.316 0.000 1.189 61 G CA -0.546 44.789 45.100 0.393 0.000 0.962 61 G HN 0.564 nan 8.290 nan 0.000 0.486 62 F N 0.537 120.394 119.950 -0.154 0.000 2.565 62 F HA 0.746 5.273 4.527 -0.000 0.000 0.313 62 F C -0.328 175.213 175.800 -0.431 0.000 1.091 62 F CA -0.717 57.172 58.000 -0.185 0.000 0.915 62 F CB 2.182 41.120 39.000 -0.104 0.000 1.208 62 F HN 0.778 nan 8.300 nan 0.000 0.453 63 A N 3.816 126.115 122.820 -0.869 0.000 2.520 63 A HA 0.975 5.294 4.320 -0.000 0.000 0.298 63 A C -1.794 175.209 177.584 -0.967 0.000 1.051 63 A CA -0.122 51.487 52.037 -0.714 0.000 0.690 63 A CB 1.391 20.204 19.000 -0.311 0.000 1.281 63 A HN 1.684 nan 8.150 nan 0.000 0.402 64 A N 0.115 122.437 122.820 -0.830 0.000 2.609 64 A HA 1.014 5.333 4.320 -0.000 0.000 0.291 64 A C -0.564 176.573 177.584 -0.746 0.000 1.096 64 A CA -0.026 51.493 52.037 -0.864 0.000 0.684 64 A CB 1.302 19.645 19.000 -1.094 0.000 1.282 64 A HN 2.613 nan 8.150 nan 0.000 0.412 65 A N -0.306 122.241 122.820 -0.454 0.000 2.449 65 A HA 1.025 5.344 4.320 -0.000 0.000 0.302 65 A C 0.276 177.888 177.584 0.046 0.000 1.048 65 A CA 0.281 52.211 52.037 -0.180 0.000 0.708 65 A CB 1.233 20.187 19.000 -0.075 0.000 1.274 65 A HN 2.886 nan 8.150 nan 0.000 0.410 66 G N 0.568 109.504 108.800 0.227 0.000 2.250 66 G HA2 0.132 4.091 3.960 -0.000 0.000 0.252 66 G HA3 0.132 4.091 3.960 -0.000 0.000 0.252 66 G C -0.604 174.500 174.900 0.341 0.000 1.325 66 G CA -0.361 44.897 45.100 0.263 0.000 1.091 66 G HN 0.838 nan 8.290 nan 0.000 0.476 67 K N 0.525 121.035 120.400 0.183 0.000 2.378 67 K HA 0.389 4.709 4.320 -0.000 0.000 0.288 67 K C 1.291 177.757 176.600 -0.223 0.000 1.057 67 K CA -0.208 56.093 56.287 0.023 0.000 0.971 67 K CB 0.222 32.676 32.500 -0.077 0.000 0.975 67 K HN 0.438 nan 8.250 nan 0.000 0.475 68 F N 5.415 125.086 119.950 -0.464 0.000 2.027 68 F HA -0.366 4.161 4.527 -0.000 0.000 0.297 68 F C 1.762 177.026 175.800 -0.893 0.000 1.129 68 F CA 2.696 60.057 58.000 -1.064 0.000 1.195 68 F CB -0.516 38.200 39.000 -0.472 0.000 0.960 68 F HN 0.846 nan 8.300 nan 0.000 0.485 69 N N -0.513 117.928 118.700 -0.431 0.000 2.184 69 N HA -0.254 4.486 4.740 -0.000 0.000 0.190 69 N C 1.428 176.658 175.510 -0.466 0.000 1.011 69 N CA 1.932 54.740 53.050 -0.404 0.000 0.867 69 N CB -0.667 37.738 38.487 -0.136 0.000 0.993 69 N HN 0.601 nan 8.380 nan 0.000 0.433 70 E N -0.183 119.713 120.200 -0.508 0.000 2.076 70 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 70 E C 1.546 178.060 176.600 -0.142 0.000 0.979 70 E CA 1.135 57.214 56.400 -0.536 0.000 0.807 70 E CB -0.228 28.924 29.700 -0.913 0.000 0.761 70 E HN 0.699 nan 8.360 nan 0.000 0.454 71 F N 0.946 120.840 119.950 -0.094 0.000 2.558 71 F HA 0.132 4.659 4.527 -0.000 0.000 0.298 71 F C 1.528 177.321 175.800 -0.012 0.000 1.119 71 F CA 0.643 58.673 58.000 0.051 0.000 1.451 71 F CB -0.428 38.619 39.000 0.079 0.000 1.091 71 F HN -0.152 nan 8.300 nan 0.000 0.563 72 D N 0.484 120.661 120.400 -0.373 0.000 2.183 72 D HA -0.175 4.464 4.640 -0.000 0.000 0.203 72 D C 2.027 178.233 176.300 -0.157 0.000 0.969 72 D CA 1.086 54.871 54.000 -0.359 0.000 0.842 72 D CB -0.310 39.973 40.800 -0.862 0.000 0.957 72 D HN 0.185 nan 8.370 nan 0.000 0.484 73 N N -0.082 118.556 118.700 -0.104 0.000 2.069 73 N HA -0.116 4.624 4.740 -0.000 0.000 0.191 73 N C 1.990 177.565 175.510 0.108 0.000 1.031 73 N CA 0.811 53.878 53.050 0.029 0.000 0.852 73 N CB -0.161 38.405 38.487 0.131 0.000 1.018 73 N HN 0.292 nan 8.380 nan 0.000 0.423 74 L N 0.828 122.181 121.223 0.217 0.000 2.131 74 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 74 L C 2.704 179.705 176.870 0.218 0.000 1.092 74 L CA 0.788 55.815 54.840 0.312 0.000 0.759 74 L CB -0.360 41.935 42.059 0.393 0.000 0.903 74 L HN 0.192 nan 8.230 nan 0.000 0.435 75 R N 0.579 121.031 120.500 -0.081 0.000 2.073 75 R HA -0.157 4.182 4.340 -0.000 0.000 0.234 75 R C 2.476 178.626 176.300 -0.249 0.000 1.134 75 R CA 1.397 57.158 56.100 -0.564 0.000 0.952 75 R CB -0.053 29.850 30.300 -0.661 0.000 0.850 75 R HN 0.274 nan 8.270 nan 0.000 0.433 76 R N -0.657 119.772 120.500 -0.119 0.000 2.073 76 R HA -0.073 4.267 4.340 -0.000 0.000 0.234 76 R C 2.399 178.688 176.300 -0.018 0.000 1.134 76 R CA 1.412 57.474 56.100 -0.062 0.000 0.952 76 R CB -0.578 29.699 30.300 -0.039 0.000 0.850 76 R HN 0.395 nan 8.270 nan 0.000 0.433 77 G N -0.004 108.807 108.800 0.018 0.000 2.432 77 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 77 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 77 G C 1.445 176.347 174.900 0.003 0.000 1.135 77 G CA 0.862 45.978 45.100 0.026 0.000 0.767 77 G HN 0.465 nan 8.290 nan 0.000 0.550 78 G N 1.055 109.853 108.800 -0.004 0.000 2.404 78 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.215 78 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.215 78 G C 1.756 176.675 174.900 0.033 0.000 1.174 78 G CA 0.724 45.785 45.100 -0.065 0.000 0.780 78 G HN 0.429 nan 8.290 nan 0.000 0.537 79 I N 0.347 120.922 120.570 0.009 0.000 2.286 79 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 79 I C 2.832 178.980 176.117 0.051 0.000 1.115 79 I CA 1.383 62.703 61.300 0.033 0.000 1.392 79 I CB -0.143 37.848 38.000 -0.016 0.000 1.065 79 I HN 0.193 nan 8.210 nan 0.000 0.418 80 Q N 1.038 120.861 119.800 0.037 0.000 2.061 80 Q HA -0.262 4.078 4.340 -0.000 0.000 0.204 80 Q C 2.079 178.102 176.000 0.037 0.000 0.984 80 Q CA 2.048 57.870 55.803 0.032 0.000 0.846 80 Q CB -0.600 28.157 28.738 0.031 0.000 0.902 80 Q HN 0.487 nan 8.270 nan 0.000 0.421 81 F N 0.223 120.124 119.950 -0.082 0.000 2.075 81 F HA -0.131 4.396 4.527 -0.000 0.000 0.297 81 F C 1.959 177.690 175.800 -0.114 0.000 1.113 81 F CA 1.817 59.754 58.000 -0.105 0.000 1.218 81 F CB -0.750 38.148 39.000 -0.171 0.000 0.984 81 F HN 0.156 nan 8.300 nan 0.000 0.472 82 A N 0.110 122.931 122.820 0.001 0.000 1.883 82 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 82 A C 2.011 179.426 177.584 -0.282 0.000 1.186 82 A CA 2.099 54.004 52.037 -0.220 0.000 0.624 82 A CB -1.150 17.806 19.000 -0.073 0.000 0.822 82 A HN 0.474 nan 8.150 nan 0.000 0.444 83 D N -0.824 119.576 120.400 0.000 0.000 2.144 83 D HA -0.082 4.558 4.640 -0.000 0.000 0.199 83 D C 2.001 178.321 176.300 0.034 0.000 0.984 83 D CA 1.760 55.834 54.000 0.125 0.000 0.834 83 D CB -0.551 40.317 40.800 0.113 0.000 0.955 83 D HN 0.405 nan 8.370 nan 0.000 0.465 84 T N 0.790 115.301 114.554 -0.071 0.000 2.777 84 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 84 T C 1.964 176.614 174.700 -0.083 0.000 1.040 84 T CA 0.642 62.703 62.100 -0.064 0.000 1.141 84 T CB 0.203 68.999 68.868 -0.121 0.000 0.868 84 T HN 0.007 nan 8.240 nan 0.000 0.444 85 R N 0.701 121.036 120.500 -0.276 0.000 2.081 85 R HA 0.017 4.357 4.340 -0.000 0.000 0.235 85 R C 2.784 179.069 176.300 -0.025 0.000 1.131 85 R CA 1.460 57.433 56.100 -0.212 0.000 0.960 85 R CB -1.221 28.790 30.300 -0.483 0.000 0.856 85 R HN 0.487 nan 8.270 nan 0.000 0.436 86 G N -0.647 108.105 108.800 -0.080 0.000 2.432 86 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.219 86 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.219 86 G C 1.391 176.387 174.900 0.160 0.000 1.135 86 G CA 0.530 45.679 45.100 0.082 0.000 0.767 86 G HN 0.358 nan 8.290 nan 0.000 0.550 87 Y N 1.675 121.990 120.300 0.025 0.000 2.243 87 Y HA 0.259 4.808 4.550 -0.000 0.000 0.293 87 Y C 2.822 178.686 175.900 -0.060 0.000 1.124 87 Y CA 0.891 58.990 58.100 -0.001 0.000 1.159 87 Y CB -0.262 38.190 38.460 -0.014 0.000 1.008 87 Y HN 0.215 nan 8.280 nan 0.000 0.527 88 A N -1.208 121.543 122.820 -0.114 0.000 2.015 88 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 88 A C 0.870 178.060 177.584 -0.657 0.000 1.163 88 A CA 1.447 53.258 52.037 -0.378 0.000 0.646 88 A CB -0.623 18.203 19.000 -0.291 0.000 0.806 88 A HN 0.559 nan 8.150 nan 0.000 0.448 89 Y N -1.873 118.347 120.300 -0.133 0.000 2.502 89 Y HA 0.512 5.062 4.550 -0.000 0.000 0.106 89 Y C 0.166 176.014 175.900 -0.086 0.000 0.968 89 Y CA -0.255 57.783 58.100 -0.103 0.000 1.766 89 Y CB 0.115 38.525 38.460 -0.083 0.000 1.112 89 Y HN 0.199 nan 8.280 nan 0.000 0.272 90 D N -1.583 118.910 120.400 0.154 0.000 2.552 90 D HA 0.359 4.999 4.640 -0.000 0.000 0.239 90 D C 0.403 176.782 176.300 0.132 0.000 1.139 90 D CA -0.512 53.544 54.000 0.092 0.000 0.914 90 D CB 1.545 42.383 40.800 0.064 0.000 1.461 90 D HN 0.171 nan 8.370 nan 0.000 0.462 91 R N 0.511 121.116 120.500 0.177 0.000 2.096 91 R HA -0.088 4.252 4.340 -0.000 0.000 0.240 91 R C 1.594 178.074 176.300 0.301 0.000 1.139 91 R CA 1.131 57.425 56.100 0.322 0.000 0.952 91 R CB -0.130 30.330 30.300 0.267 0.000 0.854 91 R HN 0.362 nan 8.270 nan 0.000 0.436 92 R N 0.496 121.095 120.500 0.164 0.000 2.357 92 R HA -0.050 4.289 4.340 -0.000 0.000 0.202 92 R C 0.820 177.175 176.300 0.092 0.000 1.047 92 R CA 0.551 56.713 56.100 0.103 0.000 1.034 92 R CB 0.089 30.357 30.300 -0.055 0.000 0.875 92 R HN 0.292 nan 8.270 nan 0.000 0.473 93 D N -0.133 120.309 120.400 0.070 0.000 2.354 93 D HA 0.005 4.645 4.640 -0.000 0.000 0.209 93 D C 0.060 176.347 176.300 -0.021 0.000 1.015 93 D CA 0.423 54.427 54.000 0.006 0.000 0.867 93 D CB 0.585 41.367 40.800 -0.029 0.000 0.933 93 D HN -0.061 nan 8.370 nan 0.000 0.520 94 V N 1.761 121.668 119.914 -0.012 0.000 2.530 94 V HA 0.249 4.369 4.120 -0.000 0.000 0.282 94 V C 0.718 176.836 176.094 0.040 0.000 1.048 94 V CA 0.013 62.254 62.300 -0.100 0.000 0.997 94 V CB 1.348 32.891 31.823 -0.466 0.000 0.987 94 V HN 0.152 nan 8.190 nan 0.000 0.477 95 T N 1.010 115.586 114.554 0.036 0.000 2.896 95 T HA 0.545 4.895 4.350 -0.000 0.000 0.297 95 T C 1.086 175.821 174.700 0.059 0.000 1.108 95 T CA 0.001 62.147 62.100 0.076 0.000 1.004 95 T CB 1.802 70.708 68.868 0.063 0.000 1.159 95 T HN 0.658 nan 8.240 nan 0.000 0.499 96 G N 0.434 109.291 108.800 0.095 0.000 2.422 96 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.218 96 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.218 96 G C 1.401 176.212 174.900 -0.148 0.000 1.146 96 G CA 0.794 45.947 45.100 0.087 0.000 0.769 96 G HN 0.873 nan 8.290 nan 0.000 0.547 97 R N 0.158 120.547 120.500 -0.184 0.000 2.091 97 R HA -0.105 4.235 4.340 -0.000 0.000 0.238 97 R C 2.666 178.785 176.300 -0.302 0.000 1.136 97 R CA 1.763 57.612 56.100 -0.419 0.000 0.959 97 R CB -0.306 29.907 30.300 -0.145 0.000 0.856 97 R HN 0.468 nan 8.270 nan 0.000 0.437 98 Q N 0.221 119.933 119.800 -0.147 0.000 2.050 98 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 98 Q C 2.328 178.188 176.000 -0.234 0.000 0.980 98 Q CA 1.690 57.425 55.803 -0.113 0.000 0.840 98 Q CB -0.140 28.625 28.738 0.045 0.000 0.898 98 Q HN 0.363 nan 8.270 nan 0.000 0.424 99 L N 0.231 121.346 121.223 -0.180 0.000 2.046 99 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 99 L C 2.517 179.256 176.870 -0.219 0.000 1.077 99 L CA 1.045 55.725 54.840 -0.266 0.000 0.747 99 L CB -0.566 41.476 42.059 -0.028 0.000 0.896 99 L HN 0.223 nan 8.230 nan 0.000 0.432 100 A N -0.059 122.657 122.820 -0.174 0.000 1.877 100 A HA -0.261 4.059 4.320 -0.000 0.000 0.216 100 A C 2.174 179.673 177.584 -0.142 0.000 1.186 100 A CA 2.026 53.987 52.037 -0.127 0.000 0.620 100 A CB -0.733 17.967 19.000 -0.500 0.000 0.822 100 A HN 0.458 nan 8.150 nan 0.000 0.443 101 N N 0.356 118.911 118.700 -0.241 0.000 2.069 101 N HA -0.148 4.592 4.740 -0.000 0.000 0.191 101 N C 1.729 177.104 175.510 -0.226 0.000 1.031 101 N CA 1.913 54.843 53.050 -0.200 0.000 0.852 101 N CB -0.410 37.960 38.487 -0.195 0.000 1.018 101 N HN 0.216 nan 8.380 nan 0.000 0.423 102 V N 0.517 120.197 119.914 -0.391 0.000 2.295 102 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 102 V C 1.951 177.838 176.094 -0.344 0.000 1.049 102 V CA 1.477 63.460 62.300 -0.527 0.000 1.024 102 V CB -0.860 30.310 31.823 -1.088 0.000 0.648 102 V HN 0.247 nan 8.190 nan 0.000 0.447 103 Y N 0.759 120.937 120.300 -0.204 0.000 2.181 103 Y HA -0.171 4.379 4.550 -0.000 0.000 0.288 103 Y C 2.551 178.396 175.900 -0.091 0.000 1.146 103 Y CA 1.084 59.122 58.100 -0.104 0.000 1.164 103 Y CB -1.189 37.249 38.460 -0.037 0.000 0.982 103 Y HN 0.184 nan 8.280 nan 0.000 0.515 104 A N -0.261 122.591 122.820 0.054 0.000 1.883 104 A HA -0.310 4.010 4.320 -0.000 0.000 0.217 104 A C 2.254 179.823 177.584 -0.026 0.000 1.186 104 A CA 2.084 54.118 52.037 -0.006 0.000 0.624 104 A CB -0.881 18.096 19.000 -0.039 0.000 0.822 104 A HN 0.547 nan 8.150 nan 0.000 0.444 105 Q N -1.018 118.748 119.800 -0.056 0.000 2.119 105 Q HA -0.140 4.200 4.340 -0.000 0.000 0.201 105 Q C 2.057 178.033 176.000 -0.040 0.000 0.972 105 Q CA 1.930 57.700 55.803 -0.055 0.000 0.847 105 Q CB -0.211 28.477 28.738 -0.084 0.000 0.903 105 Q HN 0.656 nan 8.270 nan 0.000 0.433 106 T N 1.441 115.968 114.554 -0.044 0.000 2.674 106 T HA -0.123 4.227 4.350 -0.000 0.000 0.265 106 T C 1.865 176.549 174.700 -0.025 0.000 1.039 106 T CA 1.171 63.250 62.100 -0.036 0.000 1.150 106 T CB -0.262 68.595 68.868 -0.020 0.000 0.864 106 T HN 0.224 nan 8.240 nan 0.000 0.427 107 L N 0.768 121.998 121.223 0.012 0.000 2.083 107 L HA -0.012 4.328 4.340 -0.000 0.000 0.209 107 L C 3.006 179.911 176.870 0.059 0.000 1.083 107 L CA 1.250 56.102 54.840 0.021 0.000 0.752 107 L CB -0.989 41.100 42.059 0.049 0.000 0.899 107 L HN 0.385 nan 8.230 nan 0.000 0.433 108 G N -0.758 108.061 108.800 0.031 0.000 2.476 108 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 108 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 108 G C 1.564 176.527 174.900 0.106 0.000 1.164 108 G CA 1.469 46.604 45.100 0.059 0.000 0.768 108 G HN 0.301 nan 8.290 nan 0.000 0.560 109 T N 1.249 115.831 114.554 0.046 0.000 2.737 109 T HA -0.018 4.332 4.350 -0.000 0.000 0.265 109 T C 2.407 177.126 174.700 0.032 0.000 1.038 109 T CA 0.989 63.107 62.100 0.031 0.000 1.144 109 T CB -0.159 68.706 68.868 -0.005 0.000 0.866 109 T HN 0.255 nan 8.240 nan 0.000 0.434 110 I N 0.453 121.023 120.570 -0.000 0.000 2.127 110 I HA -0.181 3.989 4.170 -0.000 0.000 0.241 110 I C 2.161 178.322 176.117 0.073 0.000 1.075 110 I CA 1.513 62.792 61.300 -0.035 0.000 1.334 110 I CB -0.466 37.404 38.000 -0.215 0.000 1.040 110 I HN 0.138 nan 8.210 nan 0.000 0.405 111 F N 1.492 121.450 119.950 0.013 0.000 2.192 111 F HA -0.274 4.253 4.527 -0.000 0.000 0.301 111 F C 2.387 178.217 175.800 0.049 0.000 1.079 111 F CA 2.009 60.050 58.000 0.068 0.000 1.303 111 F CB -0.372 38.689 39.000 0.102 0.000 1.024 111 F HN -0.018 nan 8.300 nan 0.000 0.494 112 T N -0.650 113.946 114.554 0.071 0.000 2.837 112 T HA -0.044 4.306 4.350 -0.000 0.000 0.248 112 T C 1.504 176.174 174.700 -0.048 0.000 1.033 112 T CA 1.364 63.460 62.100 -0.007 0.000 1.150 112 T CB -0.080 68.831 68.868 0.071 0.000 0.865 112 T HN 0.281 nan 8.240 nan 0.000 0.425 113 E N 0.487 120.676 120.200 -0.018 0.000 2.476 113 E HA 0.166 4.516 4.350 -0.000 0.000 0.199 113 E C 0.542 177.129 176.600 -0.022 0.000 1.021 113 E CA -0.032 56.355 56.400 -0.021 0.000 0.907 113 E CB 0.465 30.161 29.700 -0.008 0.000 0.974 113 E HN 0.460 nan 8.360 nan 0.000 0.489 114 Q N 0.115 119.902 119.800 -0.021 0.000 2.260 114 Q HA 0.346 4.686 4.340 -0.000 0.000 0.242 114 Q C 0.958 176.954 176.000 -0.007 0.000 0.932 114 Q CA -0.125 55.678 55.803 0.000 0.000 0.891 114 Q CB 1.550 30.305 28.738 0.028 0.000 1.222 114 Q HN 0.094 nan 8.270 nan 0.000 0.453 115 A N 2.838 125.664 122.820 0.010 0.000 1.869 115 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 115 A C 0.846 178.428 177.584 -0.004 0.000 1.203 115 A CA 1.728 53.766 52.037 0.001 0.000 0.638 115 A CB -0.030 18.978 19.000 0.013 0.000 0.831 115 A HN 0.600 nan 8.150 nan 0.000 0.450 116 K N -0.393 120.025 120.400 0.031 0.000 2.316 116 K HA 0.508 4.828 4.320 -0.000 0.000 0.251 116 K C -3.099 173.561 176.600 0.101 0.000 0.934 116 K CA -2.425 53.884 56.287 0.036 0.000 0.802 116 K CB 1.679 34.202 32.500 0.039 0.000 1.171 116 K HN -0.004 nan 8.250 nan 0.000 0.426 117 P HA 0.051 nan 4.420 nan 0.000 0.274 117 P C -1.256 176.244 177.300 0.334 0.000 1.246 117 P CA -0.219 63.010 63.100 0.215 0.000 0.795 117 P CB 0.254 32.084 31.700 0.218 0.000 1.006 118 Y N 0.729 121.127 120.300 0.163 0.000 2.336 118 Y HA 0.113 4.662 4.550 -0.000 0.000 0.335 118 Y C 0.976 176.955 175.900 0.131 0.000 1.046 118 Y CA -0.253 57.925 58.100 0.131 0.000 1.198 118 Y CB 0.131 38.679 38.460 0.147 0.000 1.182 118 Y HN 0.366 nan 8.280 nan 0.000 0.502 119 E N 3.743 124.017 120.200 0.123 0.000 2.148 119 E HA 0.296 4.646 4.350 -0.000 0.000 0.308 119 E C -0.676 176.008 176.600 0.140 0.000 1.278 119 E CA -0.275 56.174 56.400 0.081 0.000 1.368 119 E CB -0.072 29.640 29.700 0.020 0.000 1.229 119 E HN 0.385 nan 8.360 nan 0.000 0.494 120 V N -1.721 118.325 119.914 0.221 0.000 3.159 120 V HA 0.595 4.715 4.120 -0.000 0.000 0.308 120 V C -0.956 175.244 176.094 0.177 0.000 1.190 120 V CA -1.061 61.370 62.300 0.218 0.000 1.037 120 V CB 2.482 34.478 31.823 0.288 0.000 1.060 120 V HN 0.264 nan 8.190 nan 0.000 0.437 121 E N 1.387 121.626 120.200 0.065 0.000 2.278 121 E HA 0.703 5.053 4.350 -0.000 0.000 0.272 121 E C -1.806 174.707 176.600 -0.145 0.000 0.890 121 E CA -0.686 55.710 56.400 -0.005 0.000 0.770 121 E CB 2.096 31.803 29.700 0.012 0.000 1.212 121 E HN 0.840 nan 8.360 nan 0.000 0.415 122 L N 2.376 123.484 121.223 -0.192 0.000 2.319 122 L HA 0.725 5.065 4.340 -0.000 0.000 0.267 122 L C -0.654 176.053 176.870 -0.271 0.000 1.011 122 L CA -1.239 53.377 54.840 -0.374 0.000 0.818 122 L CB 1.994 43.759 42.059 -0.490 0.000 1.316 122 L HN 0.582 nan 8.230 nan 0.000 0.432 123 C N 1.944 121.041 119.300 -0.338 0.000 2.431 123 C HA 0.783 5.243 4.460 -0.000 0.000 0.321 123 C C -0.628 174.352 174.990 -0.017 0.000 1.202 123 C CA -0.340 58.621 59.018 -0.096 0.000 1.398 123 C CB 1.087 28.834 27.740 0.012 0.000 2.047 123 C HN 0.551 nan 8.230 nan 0.000 0.465 124 V N 5.551 125.563 119.914 0.163 0.000 2.495 124 V HA 0.863 4.983 4.120 -0.000 0.000 0.298 124 V C 0.475 176.793 176.094 0.374 0.000 1.031 124 V CA 0.015 62.490 62.300 0.291 0.000 0.871 124 V CB 1.432 33.437 31.823 0.304 0.000 0.988 124 V HN 1.199 nan 8.190 nan 0.000 0.432 125 A N 4.045 127.110 122.820 0.408 0.000 2.413 125 A HA 0.923 5.243 4.320 -0.000 0.000 0.307 125 A C -0.763 177.001 177.584 0.300 0.000 1.087 125 A CA -0.619 51.616 52.037 0.331 0.000 0.750 125 A CB 1.856 21.034 19.000 0.297 0.000 1.296 125 A HN 0.846 nan 8.150 nan 0.000 0.423 126 E N 0.602 120.928 120.200 0.210 0.000 2.308 126 E HA 0.589 4.938 4.350 -0.000 0.000 0.275 126 E C -1.181 175.472 176.600 0.088 0.000 0.890 126 E CA -0.716 55.783 56.400 0.166 0.000 0.754 126 E CB 2.123 31.929 29.700 0.177 0.000 1.207 126 E HN 0.916 nan 8.360 nan 0.000 0.426 127 V N 0.454 120.400 119.914 0.054 0.000 3.166 127 V HA 0.941 5.061 4.120 -0.000 0.000 0.317 127 V C 0.263 176.335 176.094 -0.036 0.000 1.136 127 V CA -0.486 61.819 62.300 0.009 0.000 1.035 127 V CB 1.146 32.977 31.823 0.012 0.000 1.110 127 V HN 0.851 nan 8.190 nan 0.000 0.450 128 A N 0.477 123.281 122.820 -0.026 0.000 2.386 128 A HA 0.404 4.723 4.320 -0.000 0.000 0.246 128 A C 0.337 177.897 177.584 -0.041 0.000 1.089 128 A CA -0.243 51.784 52.037 -0.016 0.000 0.790 128 A CB -0.379 18.630 19.000 0.015 0.000 1.042 128 A HN 0.998 nan 8.150 nan 0.000 0.497 129 H N -0.791 118.325 119.070 0.076 0.000 2.607 129 H HA 0.106 4.662 4.556 -0.000 0.000 0.367 129 H C -0.449 174.946 175.328 0.112 0.000 1.181 129 H CA 0.373 56.486 56.048 0.107 0.000 1.402 129 H CB 0.439 30.259 29.762 0.098 0.000 1.474 129 H HN 0.656 nan 8.280 nan 0.000 0.596 130 Y N 0.607 121.002 120.300 0.158 0.000 2.895 130 Y HA -0.036 4.514 4.550 -0.000 0.000 0.334 130 Y C 1.494 177.441 175.900 0.079 0.000 1.261 130 Y CA 1.420 59.575 58.100 0.092 0.000 1.560 130 Y CB -0.068 38.440 38.460 0.079 0.000 1.253 130 Y HN 0.966 nan 8.280 nan 0.000 0.582 131 G N 3.604 111.977 108.800 -0.712 0.000 2.228 131 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.270 131 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.270 131 G C 0.351 175.135 174.900 -0.193 0.000 0.976 131 G CA 0.520 45.304 45.100 -0.528 0.000 0.636 131 G HN 0.769 nan 8.290 nan 0.000 0.542 132 E N 0.081 120.232 120.200 -0.080 0.000 2.314 132 E HA 0.575 4.925 4.350 -0.000 0.000 0.262 132 E C -0.217 176.370 176.600 -0.022 0.000 1.093 132 E CA 0.127 56.523 56.400 -0.007 0.000 0.908 132 E CB 0.858 30.610 29.700 0.086 0.000 1.091 132 E HN 0.105 nan 8.360 nan 0.000 0.425 133 T N 2.500 117.049 114.554 -0.007 0.000 2.892 133 T HA 0.399 4.748 4.350 -0.000 0.000 0.311 133 T C -1.309 173.392 174.700 0.002 0.000 1.033 133 T CA -0.596 61.495 62.100 -0.014 0.000 0.991 133 T CB 0.259 69.115 68.868 -0.021 0.000 0.981 133 T HN 0.443 nan 8.240 nan 0.000 0.457 134 K N 3.336 123.737 120.400 0.001 0.000 2.546 134 K HA 0.455 4.775 4.320 -0.000 0.000 0.264 134 K C -0.919 175.676 176.600 -0.007 0.000 0.937 134 K CA -0.998 55.293 56.287 0.007 0.000 0.833 134 K CB 1.878 34.396 32.500 0.029 0.000 1.378 134 K HN 0.515 nan 8.250 nan 0.000 0.432 135 R N 3.214 123.707 120.500 -0.011 0.000 2.438 135 R HA 0.265 4.605 4.340 -0.000 0.000 0.287 135 R C -2.227 174.054 176.300 -0.031 0.000 1.077 135 R CA -1.320 54.766 56.100 -0.024 0.000 1.034 135 R CB 0.568 30.848 30.300 -0.033 0.000 0.993 135 R HN 0.412 nan 8.270 nan 0.000 0.459 136 P HA -0.018 nan 4.420 nan 0.000 0.269 136 P C -1.209 176.047 177.300 -0.073 0.000 1.217 136 P CA 0.353 63.429 63.100 -0.039 0.000 0.783 136 P CB 0.553 32.229 31.700 -0.041 0.000 0.898 137 E N 0.879 121.042 120.200 -0.061 0.000 2.272 137 E HA 0.538 4.888 4.350 -0.000 0.000 0.269 137 E C -0.990 175.501 176.600 -0.182 0.000 0.877 137 E CA -0.601 55.703 56.400 -0.160 0.000 0.755 137 E CB 1.473 31.138 29.700 -0.058 0.000 1.192 137 E HN 0.263 nan 8.360 nan 0.000 0.422 138 L N 2.934 123.927 121.223 -0.383 0.000 2.386 138 L HA 0.554 4.893 4.340 -0.000 0.000 0.271 138 L C -1.325 175.270 176.870 -0.458 0.000 0.993 138 L CA -0.902 53.784 54.840 -0.256 0.000 0.819 138 L CB 1.081 43.026 42.059 -0.190 0.000 1.294 138 L HN 0.532 nan 8.230 nan 0.000 0.414 139 Y N 1.389 121.685 120.300 -0.006 0.000 2.462 139 Y HA 0.613 5.163 4.550 -0.000 0.000 0.346 139 Y C -0.250 175.632 175.900 -0.030 0.000 0.976 139 Y CA -0.728 57.361 58.100 -0.018 0.000 1.044 139 Y CB 2.320 40.786 38.460 0.011 0.000 1.230 139 Y HN 0.438 nan 8.280 nan 0.000 0.455 140 R N 2.885 123.442 120.500 0.095 0.000 2.480 140 R HA 0.741 5.081 4.340 -0.000 0.000 0.306 140 R C -2.059 174.243 176.300 0.004 0.000 0.958 140 R CA -0.642 55.467 56.100 0.015 0.000 0.861 140 R CB 0.818 31.101 30.300 -0.029 0.000 1.171 140 R HN 0.703 nan 8.270 nan 0.000 0.445 141 I N 3.287 123.838 120.570 -0.031 0.000 2.406 141 I HA 0.263 4.432 4.170 -0.000 0.000 0.290 141 I C 0.639 176.704 176.117 -0.086 0.000 0.999 141 I CA -0.452 60.820 61.300 -0.046 0.000 1.124 141 I CB 2.050 40.042 38.000 -0.014 0.000 1.289 141 I HN 0.668 nan 8.210 nan 0.000 0.441 142 T N 1.809 116.276 114.554 -0.144 0.000 2.824 142 T HA 0.243 4.593 4.350 -0.000 0.000 0.277 142 T C 1.231 175.791 174.700 -0.232 0.000 0.975 142 T CA -0.156 61.804 62.100 -0.233 0.000 0.966 142 T CB 0.497 69.119 68.868 -0.409 0.000 1.054 142 T HN 0.583 nan 8.240 nan 0.000 0.533 143 Y N 0.278 120.541 120.300 -0.062 0.000 2.403 143 Y HA 0.027 4.577 4.550 -0.000 0.000 0.291 143 Y C 1.707 177.498 175.900 -0.181 0.000 1.143 143 Y CA 1.086 59.171 58.100 -0.025 0.000 1.257 143 Y CB -0.901 37.594 38.460 0.057 0.000 0.984 143 Y HN 0.675 nan 8.280 nan 0.000 0.550 144 D N -0.411 119.559 120.400 -0.717 0.000 2.349 144 D HA 0.148 4.787 4.640 -0.000 0.000 0.214 144 D C 1.744 177.817 176.300 -0.377 0.000 1.063 144 D CA 0.534 54.044 54.000 -0.816 0.000 0.847 144 D CB -0.030 40.122 40.800 -1.081 0.000 0.933 144 D HN 0.514 nan 8.370 nan 0.000 0.513 145 G N 0.064 108.718 108.800 -0.243 0.000 2.175 145 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.244 145 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.244 145 G C 0.266 175.084 174.900 -0.137 0.000 0.982 145 G CA 0.191 45.214 45.100 -0.130 0.000 0.641 145 G HN 0.399 nan 8.290 nan 0.000 0.527 146 S N -0.039 115.539 115.700 -0.203 0.000 2.562 146 S HA 0.583 5.053 4.470 -0.000 0.000 0.281 146 S C 0.293 174.828 174.600 -0.108 0.000 1.333 146 S CA 0.409 58.513 58.200 -0.161 0.000 1.052 146 S CB 1.673 64.748 63.200 -0.208 0.000 0.884 146 S HN 0.713 nan 8.310 nan 0.000 0.506 147 I N 1.131 121.661 120.570 -0.065 0.000 2.828 147 I HA 0.770 4.939 4.170 -0.000 0.000 0.302 147 I C -1.150 174.966 176.117 -0.002 0.000 1.101 147 I CA -0.693 60.596 61.300 -0.019 0.000 1.031 147 I CB 1.786 39.786 38.000 -0.000 0.000 1.231 147 I HN 0.727 nan 8.210 nan 0.000 0.427 148 A N 4.465 127.305 122.820 0.034 0.000 2.565 148 A HA 0.504 4.824 4.320 -0.000 0.000 0.298 148 A C -2.127 175.448 177.584 -0.016 0.000 1.062 148 A CA -0.716 51.322 52.037 0.000 0.000 0.723 148 A CB 1.212 20.182 19.000 -0.050 0.000 1.282 148 A HN 0.664 nan 8.150 nan 0.000 0.400 149 D N 2.051 122.394 120.400 -0.094 0.000 2.280 149 D HA 0.496 5.136 4.640 -0.000 0.000 0.236 149 D C -0.517 175.599 176.300 -0.307 0.000 1.082 149 D CA -0.345 53.468 54.000 -0.312 0.000 0.834 149 D CB 1.208 41.702 40.800 -0.510 0.000 1.100 149 D HN 0.288 nan 8.370 nan 0.000 0.486 150 E N 2.626 122.625 120.200 -0.335 0.000 2.301 150 E HA 0.242 4.592 4.350 -0.000 0.000 0.275 150 E C -1.648 174.683 176.600 -0.448 0.000 1.030 150 E CA -2.105 54.072 56.400 -0.371 0.000 0.852 150 E CB 1.255 30.732 29.700 -0.373 0.000 1.060 150 E HN 0.275 nan 8.360 nan 0.000 0.401 151 P HA 0.068 nan 4.420 nan 0.000 0.226 151 P C 0.290 177.025 177.300 -0.942 0.000 1.161 151 P CA 1.075 63.728 63.100 -0.744 0.000 0.804 151 P CB 0.361 31.532 31.700 -0.881 0.000 0.829 152 H N -2.933 115.832 119.070 -0.507 0.000 2.824 152 H HA 0.324 4.880 4.556 -0.000 0.000 0.238 152 H C 0.232 175.299 175.328 -0.435 0.000 0.931 152 H CA -0.153 55.523 56.048 -0.620 0.000 1.090 152 H CB 0.398 29.503 29.762 -1.094 0.000 1.433 152 H HN 0.058 nan 8.280 nan 0.000 0.437 153 F N -1.123 118.690 119.950 -0.228 0.000 2.713 153 F HA 0.691 5.218 4.527 -0.000 0.000 0.311 153 F C -1.883 173.858 175.800 -0.099 0.000 1.141 153 F CA -1.600 56.321 58.000 -0.131 0.000 0.939 153 F CB 1.118 40.071 39.000 -0.079 0.000 1.325 153 F HN -0.263 nan 8.300 nan 0.000 0.453 154 V N 1.830 121.866 119.914 0.203 0.000 2.789 154 V HA 0.798 4.918 4.120 -0.000 0.000 0.311 154 V C -1.078 175.117 176.094 0.169 0.000 1.073 154 V CA -0.856 61.515 62.300 0.118 0.000 0.921 154 V CB 1.950 33.788 31.823 0.025 0.000 1.009 154 V HN 0.837 nan 8.190 nan 0.000 0.426 155 V N 5.042 125.037 119.914 0.136 0.000 2.709 155 V HA 0.686 4.806 4.120 -0.000 0.000 0.308 155 V C -0.444 175.679 176.094 0.049 0.000 1.062 155 V CA -0.403 61.953 62.300 0.094 0.000 0.901 155 V CB 1.916 33.799 31.823 0.101 0.000 1.003 155 V HN 0.916 nan 8.190 nan 0.000 0.425 156 M N 2.494 122.110 119.600 0.026 0.000 2.520 156 M HA 0.810 5.290 4.480 -0.000 0.000 0.283 156 M C 0.010 176.314 176.300 0.008 0.000 1.237 156 M CA -0.431 54.873 55.300 0.007 0.000 0.885 156 M CB 2.509 35.090 32.600 -0.031 0.000 1.727 156 M HN 0.982 nan 8.290 nan 0.000 0.468 157 G N 0.768 109.579 108.800 0.019 0.000 2.879 157 G HA2 0.377 4.337 3.960 -0.000 0.000 0.686 157 G HA3 0.377 4.337 3.960 -0.000 0.000 0.686 157 G C 0.084 175.003 174.900 0.032 0.000 1.115 157 G CA -0.102 45.015 45.100 0.028 0.000 0.770 157 G HN 1.728 nan 8.290 nan 0.000 0.601 158 G N 0.689 109.511 108.800 0.036 0.000 2.566 158 G HA2 0.242 4.202 3.960 -0.000 0.000 0.280 158 G HA3 0.242 4.202 3.960 -0.000 0.000 0.280 158 G C 0.819 175.737 174.900 0.030 0.000 1.225 158 G CA 1.318 46.437 45.100 0.031 0.000 0.966 158 G HN 2.822 nan 8.290 nan 0.000 0.560 159 T N -1.767 112.801 114.554 0.024 0.000 2.794 159 T HA 0.548 4.898 4.350 -0.000 0.000 0.304 159 T C 1.540 176.253 174.700 0.023 0.000 0.973 159 T CA 0.832 62.946 62.100 0.023 0.000 0.972 159 T CB 0.931 69.809 68.868 0.018 0.000 0.952 159 T HN 1.545 nan 8.240 nan 0.000 0.509 160 T N 1.025 115.596 114.554 0.028 0.000 2.852 160 T HA -0.031 4.318 4.350 -0.000 0.000 0.256 160 T C 1.532 176.250 174.700 0.031 0.000 1.038 160 T CA 0.463 62.582 62.100 0.031 0.000 1.141 160 T CB -0.410 68.483 68.868 0.040 0.000 0.869 160 T HN 0.629 nan 8.240 nan 0.000 0.439 161 E N 2.250 122.468 120.200 0.031 0.000 2.086 161 E HA -0.169 4.181 4.350 -0.000 0.000 0.205 161 E C -0.346 176.266 176.600 0.020 0.000 1.027 161 E CA 1.987 58.405 56.400 0.029 0.000 0.830 161 E CB -1.501 28.215 29.700 0.025 0.000 0.751 161 E HN 0.455 nan 8.360 nan 0.000 0.456 162 P HA -0.183 nan 4.420 nan 0.000 0.214 162 P C 1.475 178.769 177.300 -0.010 0.000 1.163 162 P CA 1.366 64.467 63.100 0.002 0.000 0.889 162 P CB -0.086 31.615 31.700 0.002 0.000 0.790 163 I N -1.240 119.324 120.570 -0.010 0.000 2.315 163 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 163 I C 2.324 178.408 176.117 -0.056 0.000 1.117 163 I CA 1.321 62.602 61.300 -0.032 0.000 1.404 163 I CB -0.924 37.064 38.000 -0.019 0.000 1.071 163 I HN -0.088 nan 8.210 nan 0.000 0.419 164 A N 1.590 124.405 122.820 -0.007 0.000 1.845 164 A HA -0.208 4.111 4.320 -0.000 0.000 0.215 164 A C 2.140 179.723 177.584 -0.001 0.000 1.195 164 A CA 1.911 53.968 52.037 0.034 0.000 0.616 164 A CB -0.760 18.305 19.000 0.108 0.000 0.832 164 A HN 0.410 nan 8.150 nan 0.000 0.443 165 N N 0.524 119.232 118.700 0.012 0.000 2.069 165 N HA -0.164 4.576 4.740 -0.000 0.000 0.191 165 N C 1.953 177.445 175.510 -0.030 0.000 1.031 165 N CA 1.644 54.700 53.050 0.009 0.000 0.852 165 N CB -0.626 37.868 38.487 0.012 0.000 1.018 165 N HN 0.479 nan 8.380 nan 0.000 0.423 166 A N 1.052 123.841 122.820 -0.052 0.000 1.940 166 A HA -0.122 4.197 4.320 -0.000 0.000 0.219 166 A C 2.246 179.759 177.584 -0.118 0.000 1.176 166 A CA 1.109 53.104 52.037 -0.069 0.000 0.631 166 A CB -0.571 18.390 19.000 -0.064 0.000 0.814 166 A HN 0.195 nan 8.150 nan 0.000 0.446 167 L N -0.503 120.593 121.223 -0.212 0.000 2.131 167 L HA 0.014 4.354 4.340 -0.000 0.000 0.206 167 L C 2.181 178.843 176.870 -0.347 0.000 1.087 167 L CA 1.800 56.408 54.840 -0.386 0.000 0.767 167 L CB -0.490 41.125 42.059 -0.739 0.000 0.917 167 L HN 0.315 nan 8.230 nan 0.000 0.441 168 K N -0.597 119.682 120.400 -0.203 0.000 2.113 168 K HA -0.258 4.061 4.320 -0.000 0.000 0.208 168 K C 1.976 178.618 176.600 0.070 0.000 1.047 168 K CA 1.723 58.065 56.287 0.091 0.000 0.928 168 K CB -0.063 32.526 32.500 0.149 0.000 0.716 168 K HN 0.231 nan 8.250 nan 0.000 0.446 169 E N 0.186 120.389 120.200 0.004 0.000 2.072 169 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 169 E C 1.810 178.409 176.600 -0.002 0.000 0.982 169 E CA 1.113 57.514 56.400 0.003 0.000 0.803 169 E CB 0.076 29.766 29.700 -0.017 0.000 0.755 169 E HN 0.109 nan 8.360 nan 0.000 0.453 170 S N -1.209 114.476 115.700 -0.025 0.000 2.556 170 S HA 0.035 4.504 4.470 -0.000 0.000 0.216 170 S C -0.057 174.519 174.600 -0.039 0.000 0.970 170 S CA -0.552 57.623 58.200 -0.041 0.000 0.912 170 S CB -0.215 62.943 63.200 -0.071 0.000 0.790 170 S HN 0.291 nan 8.310 nan 0.000 0.504 171 Y N 2.815 123.072 120.300 -0.072 0.000 2.721 171 Y HA 0.320 4.870 4.550 -0.000 0.000 0.329 171 Y C 0.113 175.985 175.900 -0.046 0.000 1.211 171 Y CA 0.307 58.385 58.100 -0.037 0.000 1.512 171 Y CB 0.223 38.725 38.460 0.070 0.000 1.249 171 Y HN 0.247 nan 8.280 nan 0.000 0.549 172 A N 6.127 128.515 122.820 -0.721 0.000 2.409 172 A HA 0.439 4.759 4.320 -0.000 0.000 0.300 172 A C -0.642 176.617 177.584 -0.542 0.000 1.273 172 A CA -0.899 50.890 52.037 -0.413 0.000 0.774 172 A CB 0.207 19.049 19.000 -0.263 0.000 1.144 172 A HN 0.776 nan 8.150 nan 0.000 0.472 173 E N 1.729 121.844 120.200 -0.142 0.000 2.414 173 E HA 0.169 4.518 4.350 -0.000 0.000 0.263 173 E C 0.337 176.938 176.600 0.003 0.000 1.000 173 E CA 0.708 57.169 56.400 0.103 0.000 0.914 173 E CB -0.015 29.848 29.700 0.271 0.000 0.948 173 E HN 0.692 nan 8.360 nan 0.000 0.444 174 N N -0.305 118.417 118.700 0.038 0.000 2.869 174 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 174 N C -0.545 174.967 175.510 0.004 0.000 1.104 174 N CA 0.094 53.157 53.050 0.022 0.000 0.760 174 N CB -1.078 37.419 38.487 0.018 0.000 1.108 174 N HN 0.530 nan 8.380 nan 0.000 0.555 175 A N 0.925 123.726 122.820 -0.032 0.000 2.366 175 A HA 0.490 4.810 4.320 -0.000 0.000 0.250 175 A C 0.939 178.567 177.584 0.073 0.000 1.099 175 A CA 0.490 52.504 52.037 -0.040 0.000 0.794 175 A CB 0.637 19.551 19.000 -0.143 0.000 1.056 175 A HN 0.392 nan 8.150 nan 0.000 0.499 176 S N -0.451 115.266 115.700 0.029 0.000 2.600 176 S HA 0.189 4.659 4.470 -0.000 0.000 0.265 176 S C 1.128 175.728 174.600 -0.001 0.000 1.325 176 S CA 0.103 58.338 58.200 0.057 0.000 1.002 176 S CB 0.389 63.590 63.200 0.002 0.000 0.921 176 S HN 1.299 nan 8.310 nan 0.000 0.554 177 L N 3.132 124.338 121.223 -0.029 0.000 2.046 177 L HA 0.023 4.363 4.340 -0.000 0.000 0.208 177 L C 2.389 179.106 176.870 -0.255 0.000 1.077 177 L CA 2.581 57.211 54.840 -0.351 0.000 0.747 177 L CB -1.575 40.346 42.059 -0.230 0.000 0.896 177 L HN 0.933 nan 8.230 nan 0.000 0.432 178 T N -1.128 113.348 114.554 -0.129 0.000 2.821 178 T HA -0.147 4.202 4.350 -0.000 0.000 0.267 178 T C 1.620 176.258 174.700 -0.104 0.000 1.046 178 T CA 1.294 63.333 62.100 -0.102 0.000 1.139 178 T CB -0.449 68.382 68.868 -0.062 0.000 0.871 178 T HN 0.377 nan 8.240 nan 0.000 0.454 179 D N 1.411 121.752 120.400 -0.097 0.000 2.097 179 D HA -0.043 4.597 4.640 -0.000 0.000 0.195 179 D C 2.447 178.675 176.300 -0.121 0.000 0.989 179 D CA 1.412 55.354 54.000 -0.096 0.000 0.827 179 D CB -0.304 40.441 40.800 -0.091 0.000 0.966 179 D HN 0.415 nan 8.370 nan 0.000 0.456 180 A N 0.770 123.498 122.820 -0.155 0.000 1.898 180 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 180 A C 2.159 179.654 177.584 -0.147 0.000 1.181 180 A CA 0.922 52.861 52.037 -0.162 0.000 0.620 180 A CB -0.649 18.225 19.000 -0.210 0.000 0.819 180 A HN 0.246 nan 8.150 nan 0.000 0.442 181 L N -0.136 120.987 121.223 -0.167 0.000 1.994 181 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 181 L C 2.399 179.216 176.870 -0.089 0.000 1.071 181 L CA 2.111 56.876 54.840 -0.126 0.000 0.745 181 L CB -0.766 41.219 42.059 -0.124 0.000 0.892 181 L HN 0.358 nan 8.230 nan 0.000 0.431 182 R N -0.562 119.887 120.500 -0.085 0.000 2.083 182 R HA -0.134 4.206 4.340 -0.000 0.000 0.237 182 R C 2.332 178.591 176.300 -0.068 0.000 1.137 182 R CA 2.118 58.178 56.100 -0.068 0.000 0.951 182 R CB -0.469 29.794 30.300 -0.063 0.000 0.851 182 R HN 0.411 nan 8.270 nan 0.000 0.434 183 I N 0.241 120.762 120.570 -0.082 0.000 2.226 183 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 183 I C 2.502 178.572 176.117 -0.079 0.000 1.100 183 I CA 1.212 62.461 61.300 -0.084 0.000 1.374 183 I CB -0.455 37.484 38.000 -0.102 0.000 1.057 183 I HN 0.262 nan 8.210 nan 0.000 0.413 184 A N 0.664 123.439 122.820 -0.074 0.000 1.902 184 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 184 A C 2.385 179.941 177.584 -0.048 0.000 1.181 184 A CA 1.872 53.873 52.037 -0.060 0.000 0.623 184 A CB -0.927 18.043 19.000 -0.050 0.000 0.818 184 A HN 0.266 nan 8.150 nan 0.000 0.443 185 V N -0.124 119.763 119.914 -0.044 0.000 2.343 185 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 185 V C 2.996 179.070 176.094 -0.034 0.000 1.051 185 V CA 1.887 64.167 62.300 -0.033 0.000 1.036 185 V CB -1.505 30.299 31.823 -0.031 0.000 0.654 185 V HN 0.601 nan 8.190 nan 0.000 0.451 186 A N 0.334 123.129 122.820 -0.043 0.000 1.877 186 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 186 A C 2.449 180.007 177.584 -0.044 0.000 1.186 186 A CA 2.184 54.196 52.037 -0.041 0.000 0.620 186 A CB -0.874 18.099 19.000 -0.045 0.000 0.822 186 A HN 0.586 nan 8.150 nan 0.000 0.443 187 A N -0.886 121.898 122.820 -0.059 0.000 1.902 187 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 187 A C 2.075 179.632 177.584 -0.046 0.000 1.181 187 A CA 1.710 53.706 52.037 -0.068 0.000 0.623 187 A CB -0.542 18.393 19.000 -0.107 0.000 0.818 187 A HN 0.432 nan 8.150 nan 0.000 0.443 188 L N -0.421 120.780 121.223 -0.037 0.000 2.046 188 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 188 L C 2.516 179.377 176.870 -0.015 0.000 1.077 188 L CA 1.943 56.771 54.840 -0.020 0.000 0.747 188 L CB -0.693 41.358 42.059 -0.012 0.000 0.896 188 L HN 0.412 nan 8.230 nan 0.000 0.432 189 R N -0.698 119.791 120.500 -0.019 0.000 2.096 189 R HA -0.036 4.304 4.340 -0.000 0.000 0.235 189 R C 1.034 177.325 176.300 -0.014 0.000 1.127 189 R CA 0.952 57.044 56.100 -0.014 0.000 0.968 189 R CB -0.206 30.084 30.300 -0.017 0.000 0.861 189 R HN 0.358 nan 8.270 nan 0.000 0.440 190 A N 0.721 123.530 122.820 -0.019 0.000 3.077 190 A HA 0.412 4.732 4.320 -0.000 0.000 0.255 190 A C -0.046 177.531 177.584 -0.012 0.000 1.728 190 A CA 0.579 52.606 52.037 -0.016 0.000 1.383 190 A CB -0.366 18.621 19.000 -0.022 0.000 1.097 190 A HN 0.475 nan 8.150 nan 0.000 0.634 206 A N 0.615 123.438 122.820 0.005 0.000 2.218 206 A HA 0.394 4.714 4.320 -0.000 0.000 0.209 206 A C 1.512 179.102 177.584 0.010 0.000 1.168 206 A CA 1.317 53.358 52.037 0.007 0.000 0.804 206 A CB -0.240 18.762 19.000 0.004 0.000 0.834 206 A HN 1.362 nan 8.150 nan 0.000 0.482 207 S N -1.035 114.671 115.700 0.010 0.000 2.754 207 S HA 0.589 5.059 4.470 -0.000 0.000 0.247 207 S C -0.199 174.412 174.600 0.019 0.000 1.031 207 S CA -0.447 57.761 58.200 0.014 0.000 1.014 207 S CB -0.366 62.840 63.200 0.010 0.000 0.918 207 S HN 0.217 nan 8.310 nan 0.000 0.519 208 L N 1.347 122.582 121.223 0.020 0.000 2.362 208 L HA 0.590 4.930 4.340 -0.000 0.000 0.271 208 L C -0.317 176.575 176.870 0.036 0.000 1.002 208 L CA -0.444 54.412 54.840 0.026 0.000 0.818 208 L CB 2.279 44.347 42.059 0.016 0.000 1.298 208 L HN 0.221 nan 8.230 nan 0.000 0.420 209 E N 2.346 122.576 120.200 0.050 0.000 2.114 209 E HA 0.495 4.844 4.350 -0.000 0.000 0.266 209 E C -1.628 175.015 176.600 0.072 0.000 0.896 209 E CA -0.452 55.988 56.400 0.067 0.000 0.750 209 E CB 1.825 31.576 29.700 0.086 0.000 1.121 209 E HN 0.267 nan 8.360 nan 0.000 0.413 210 V N 2.499 122.447 119.914 0.056 0.000 2.604 210 V HA 0.864 4.983 4.120 -0.000 0.000 0.305 210 V C -0.427 175.681 176.094 0.024 0.000 1.043 210 V CA -0.532 61.798 62.300 0.049 0.000 0.888 210 V CB 1.581 33.412 31.823 0.013 0.000 0.995 210 V HN 0.778 nan 8.190 nan 0.000 0.429 211 A N 3.588 126.431 122.820 0.039 0.000 2.612 211 A HA 0.951 5.271 4.320 -0.000 0.000 0.293 211 A C -1.122 176.465 177.584 0.004 0.000 1.075 211 A CA -0.296 51.678 52.037 -0.105 0.000 0.680 211 A CB 2.091 20.902 19.000 -0.314 0.000 1.279 211 A HN 1.724 nan 8.150 nan 0.000 0.411 212 V N -1.433 118.410 119.914 -0.117 0.000 3.130 212 V HA 0.824 4.944 4.120 -0.000 0.000 0.310 212 V C -0.921 175.210 176.094 0.060 0.000 1.158 212 V CA -0.964 61.370 62.300 0.057 0.000 1.029 212 V CB 1.765 33.650 31.823 0.103 0.000 1.057 212 V HN 0.825 nan 8.190 nan 0.000 0.436 213 L N 2.333 123.668 121.223 0.186 0.000 2.264 213 L HA 0.507 4.847 4.340 -0.000 0.000 0.287 213 L C -0.615 176.329 176.870 0.125 0.000 1.039 213 L CA -0.139 54.817 54.840 0.194 0.000 0.829 213 L CB 1.065 43.270 42.059 0.243 0.000 1.211 213 L HN 0.766 nan 8.230 nan 0.000 0.427 214 D N 2.797 123.260 120.400 0.104 0.000 2.428 214 D HA 0.271 4.910 4.640 -0.000 0.000 0.221 214 D C 0.952 177.295 176.300 0.073 0.000 1.123 214 D CA -0.218 53.832 54.000 0.083 0.000 0.869 214 D CB 1.903 42.756 40.800 0.088 0.000 1.032 214 D HN 0.557 nan 8.370 nan 0.000 0.506 215 A N 4.466 127.304 122.820 0.029 0.000 2.084 215 A HA -0.224 4.096 4.320 -0.000 0.000 0.221 215 A C 1.933 179.589 177.584 0.120 0.000 1.161 215 A CA 1.040 53.104 52.037 0.045 0.000 0.653 215 A CB -0.471 18.517 19.000 -0.019 0.000 0.802 215 A HN 0.732 nan 8.150 nan 0.000 0.457 216 N N -0.312 118.460 118.700 0.120 0.000 2.459 216 N HA -0.082 4.658 4.740 -0.000 0.000 0.181 216 N C -0.010 175.656 175.510 0.259 0.000 1.046 216 N CA 0.080 53.258 53.050 0.212 0.000 0.904 216 N CB -0.019 38.552 38.487 0.141 0.000 0.964 216 N HN 0.336 nan 8.380 nan 0.000 0.444 217 R N 1.046 121.634 120.500 0.146 0.000 2.543 217 R HA 0.086 4.426 4.340 -0.000 0.000 0.277 217 R C -1.625 174.668 176.300 -0.012 0.000 1.074 217 R CA -1.312 54.815 56.100 0.044 0.000 1.076 217 R CB -0.046 30.284 30.300 0.050 0.000 0.993 217 R HN 0.128 nan 8.270 nan 0.000 0.459 218 P HA -0.081 nan 4.420 nan 0.000 0.215 218 P C 0.996 178.267 177.300 -0.049 0.000 1.157 218 P CA 1.414 64.296 63.100 -0.363 0.000 0.863 218 P CB 0.317 31.777 31.700 -0.400 0.000 0.787 219 R N -1.880 118.613 120.500 -0.013 0.000 2.502 219 R HA 0.237 4.577 4.340 -0.000 0.000 0.174 219 R C 0.319 176.649 176.300 0.050 0.000 1.201 219 R CA -0.102 56.022 56.100 0.040 0.000 1.151 219 R CB 0.463 30.771 30.300 0.013 0.000 1.202 219 R HN -0.138 nan 8.270 nan 0.000 0.509 220 R N 1.082 121.602 120.500 0.032 0.000 2.220 220 R HA 0.254 4.594 4.340 -0.000 0.000 0.340 220 R C 0.445 176.805 176.300 0.100 0.000 1.076 220 R CA 0.155 56.289 56.100 0.057 0.000 0.920 220 R CB 1.510 31.837 30.300 0.045 0.000 1.062 220 R HN 0.380 nan 8.270 nan 0.000 0.469 221 A N 4.707 127.605 122.820 0.130 0.000 1.930 221 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 221 A C 0.663 178.363 177.584 0.193 0.000 1.175 221 A CA 0.517 52.642 52.037 0.148 0.000 0.627 221 A CB -0.151 18.937 19.000 0.147 0.000 0.815 221 A HN 0.647 nan 8.150 nan 0.000 0.443 222 F N 1.464 121.475 119.950 0.102 0.000 2.572 222 F HA 0.344 4.871 4.527 -0.000 0.000 0.370 222 F C 0.801 176.660 175.800 0.097 0.000 1.103 222 F CA 0.493 58.566 58.000 0.122 0.000 1.286 222 F CB 0.460 39.527 39.000 0.110 0.000 1.105 222 F HN 0.428 nan 8.300 nan 0.000 0.583 223 R N 5.163 125.365 120.500 -0.496 0.000 2.579 223 R HA 0.467 4.807 4.340 -0.000 0.000 0.260 223 R C -1.749 174.303 176.300 -0.415 0.000 1.103 223 R CA -1.084 54.855 56.100 -0.268 0.000 0.942 223 R CB 1.076 31.331 30.300 -0.074 0.000 1.251 223 R HN 0.630 nan 8.270 nan 0.000 0.450 224 R N 2.592 122.967 120.500 -0.208 0.000 2.410 224 R HA 0.431 4.771 4.340 -0.000 0.000 0.288 224 R C -0.247 176.017 176.300 -0.060 0.000 1.051 224 R CA -0.505 55.519 56.100 -0.127 0.000 1.021 224 R CB 1.158 31.465 30.300 0.013 0.000 1.032 224 R HN 0.501 nan 8.270 nan 0.000 0.481 225 I N 2.052 122.593 120.570 -0.048 0.000 2.337 225 I HA 0.176 4.346 4.170 -0.000 0.000 0.285 225 I C 0.172 176.285 176.117 -0.008 0.000 1.041 225 I CA -0.123 61.161 61.300 -0.027 0.000 1.199 225 I CB 1.613 39.591 38.000 -0.036 0.000 1.370 225 I HN 0.522 nan 8.210 nan 0.000 0.470 226 T N 3.604 118.159 114.554 0.001 0.000 2.901 226 T HA 0.756 5.105 4.350 -0.000 0.000 0.293 226 T C 0.337 175.042 174.700 0.007 0.000 1.084 226 T CA 0.611 62.716 62.100 0.010 0.000 1.008 226 T CB 1.642 70.523 68.868 0.021 0.000 1.170 226 T HN 0.946 nan 8.240 nan 0.000 0.509 227 G N 2.187 110.992 108.800 0.008 0.000 2.564 227 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.273 227 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.273 227 G C 1.301 176.202 174.900 0.002 0.000 1.242 227 G CA 1.284 46.388 45.100 0.006 0.000 0.951 227 G HN 1.875 nan 8.290 nan 0.000 0.564 228 S N 0.040 115.741 115.700 0.002 0.000 2.380 228 S HA -0.037 4.433 4.470 -0.000 0.000 0.229 228 S C 2.743 177.341 174.600 -0.003 0.000 1.043 228 S CA 3.049 61.249 58.200 -0.000 0.000 1.038 228 S CB -0.972 62.229 63.200 0.001 0.000 0.872 228 S HN 2.204 nan 8.310 nan 0.000 0.456 229 A N 2.020 124.839 122.820 -0.002 0.000 1.883 229 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 229 A C 2.274 179.852 177.584 -0.010 0.000 1.186 229 A CA 1.789 53.823 52.037 -0.005 0.000 0.624 229 A CB -0.942 18.056 19.000 -0.003 0.000 0.822 229 A HN 0.546 nan 8.150 nan 0.000 0.444 230 L N -0.539 120.678 121.223 -0.009 0.000 2.027 230 L HA -0.160 4.180 4.340 -0.000 0.000 0.206 230 L C 2.453 179.314 176.870 -0.015 0.000 1.074 230 L CA 2.774 57.606 54.840 -0.014 0.000 0.745 230 L CB -0.971 41.083 42.059 -0.008 0.000 0.898 230 L HN 0.485 nan 8.230 nan 0.000 0.433 231 Q N 0.160 119.954 119.800 -0.010 0.000 2.062 231 Q HA -0.256 4.084 4.340 -0.000 0.000 0.209 231 Q C 2.212 178.204 176.000 -0.014 0.000 0.996 231 Q CA 2.664 58.461 55.803 -0.010 0.000 0.859 231 Q CB -0.794 27.940 28.738 -0.007 0.000 0.920 231 Q HN 0.616 nan 8.270 nan 0.000 0.415 232 A N -0.274 122.539 122.820 -0.013 0.000 1.954 232 A HA -0.224 4.095 4.320 -0.000 0.000 0.222 232 A C 1.715 179.288 177.584 -0.020 0.000 1.199 232 A CA 2.021 54.050 52.037 -0.014 0.000 0.657 232 A CB -0.868 18.125 19.000 -0.012 0.000 0.823 232 A HN 0.440 nan 8.150 nan 0.000 0.463 233 L N -1.143 120.065 121.223 -0.025 0.000 2.645 233 L HA 0.251 4.590 4.340 -0.000 0.000 0.235 233 L C 0.052 176.901 176.870 -0.035 0.000 1.150 233 L CA 0.340 55.159 54.840 -0.035 0.000 0.911 233 L CB -0.575 41.456 42.059 -0.048 0.000 1.077 233 L HN 0.206 nan 8.230 nan 0.000 0.438 234 L N 0.000 121.207 121.223 -0.027 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 234 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502