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 2fhh_1_W 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 LRAGSXXXXX XXXXXLGVAS DATA SEQUENCE LEVAVLDANR PRRAFRRITG SALQALLVDQ 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 0.003 0.000 1.055 8 S CA 0.000 58.202 58.200 0.003 0.000 1.107 8 S CB 0.000 63.203 63.200 0.005 0.000 0.593 9 P HA -0.255 nan 4.420 nan 0.000 0.219 9 P C 1.521 178.828 177.300 0.012 0.000 1.158 9 P CA 1.950 65.051 63.100 0.003 0.000 0.895 9 P CB 0.172 31.876 31.700 0.006 0.000 0.792 10 E N -0.751 119.459 120.200 0.018 0.000 2.028 10 E HA -0.227 4.123 4.350 0.000 0.000 0.191 10 E C 2.251 178.870 176.600 0.033 0.000 0.988 10 E CA 0.965 57.382 56.400 0.029 0.000 0.799 10 E CB -0.351 29.365 29.700 0.026 0.000 0.755 10 E HN 0.199 nan 8.360 nan 0.000 0.447 11 Q N -0.410 119.404 119.800 0.023 0.000 2.224 11 Q HA -0.122 4.218 4.340 0.000 0.000 0.203 11 Q C 2.032 178.043 176.000 0.018 0.000 0.970 11 Q CA 0.906 56.723 55.803 0.023 0.000 0.865 11 Q CB -0.025 28.723 28.738 0.017 0.000 0.922 11 Q HN 0.366 nan 8.270 nan 0.000 0.445 12 A N 0.767 123.590 122.820 0.006 0.000 1.883 12 A HA -0.214 4.106 4.320 0.000 0.000 0.217 12 A C 1.941 179.513 177.584 -0.020 0.000 1.186 12 A CA 1.477 53.506 52.037 -0.013 0.000 0.624 12 A CB -0.434 18.551 19.000 -0.026 0.000 0.822 12 A HN 0.315 nan 8.150 nan 0.000 0.444 13 M N -0.866 118.736 119.600 0.002 0.000 2.279 13 M HA -0.075 4.405 4.480 0.000 0.000 0.264 13 M C 2.078 178.458 176.300 0.134 0.000 1.062 13 M CA 1.288 56.611 55.300 0.039 0.000 1.099 13 M CB -1.289 31.383 32.600 0.119 0.000 1.394 13 M HN 0.499 nan 8.290 nan 0.000 0.426 14 R N 0.205 120.765 120.500 0.100 0.000 2.090 14 R HA -0.087 4.253 4.340 0.000 0.000 0.228 14 R C 1.943 178.300 176.300 0.095 0.000 1.110 14 R CA 0.992 57.160 56.100 0.114 0.000 0.973 14 R CB 0.123 30.468 30.300 0.076 0.000 0.869 14 R HN 0.456 nan 8.270 nan 0.000 0.440 15 E N -0.157 120.074 120.200 0.051 0.000 2.072 15 E HA -0.160 4.190 4.350 0.000 0.000 0.191 15 E C 2.077 178.692 176.600 0.025 0.000 0.985 15 E CA 0.716 57.132 56.400 0.027 0.000 0.801 15 E CB 0.108 29.809 29.700 0.002 0.000 0.750 15 E HN 0.231 nan 8.360 nan 0.000 0.452 16 R N 0.575 121.078 120.500 0.005 0.000 2.080 16 R HA -0.080 4.260 4.340 0.000 0.000 0.236 16 R C 2.488 178.903 176.300 0.193 0.000 1.137 16 R CA 0.981 57.065 56.100 -0.027 0.000 0.943 16 R CB -1.038 29.025 30.300 -0.394 0.000 0.846 16 R HN 0.044 nan 8.270 nan 0.000 0.431 17 S N 1.147 117.088 115.700 0.402 0.000 2.359 17 S HA -0.163 4.307 4.470 0.000 0.000 0.223 17 S C 1.787 176.424 174.600 0.062 0.000 1.039 17 S CA 1.197 59.647 58.200 0.417 0.000 1.042 17 S CB -0.147 63.317 63.200 0.440 0.000 0.915 17 S HN 0.304 nan 8.310 nan 0.000 0.439 18 E N 0.921 121.164 120.200 0.072 0.000 2.026 18 E HA -0.213 4.137 4.350 0.000 0.000 0.206 18 E C 2.151 178.726 176.600 -0.042 0.000 1.028 18 E CA 1.280 57.689 56.400 0.014 0.000 0.845 18 E CB -0.714 29.002 29.700 0.026 0.000 0.772 18 E HN 0.433 nan 8.360 nan 0.000 0.462 19 L N 0.378 121.581 121.223 -0.033 0.000 1.997 19 L HA -0.289 4.051 4.340 0.000 0.000 0.216 19 L C 2.411 179.223 176.870 -0.097 0.000 1.074 19 L CA 2.132 56.944 54.840 -0.046 0.000 0.763 19 L CB -0.351 41.692 42.059 -0.026 0.000 0.890 19 L HN 0.136 nan 8.230 nan 0.000 0.434 20 A N -0.387 122.325 122.820 -0.181 0.000 1.858 20 A HA -0.251 4.069 4.320 0.000 0.000 0.216 20 A C 2.436 179.786 177.584 -0.390 0.000 1.190 20 A CA 1.708 53.544 52.037 -0.335 0.000 0.617 20 A CB -0.756 17.862 19.000 -0.637 0.000 0.827 20 A HN 0.471 nan 8.150 nan 0.000 0.443 21 R N 0.196 120.418 120.500 -0.463 0.000 2.105 21 R HA -0.133 4.207 4.340 0.000 0.000 0.239 21 R C 1.988 178.241 176.300 -0.079 0.000 1.135 21 R CA 1.840 57.809 56.100 -0.218 0.000 0.967 21 R CB -0.355 29.899 30.300 -0.076 0.000 0.861 21 R HN 0.587 nan 8.270 nan 0.000 0.442 22 K N -0.987 119.371 120.400 -0.070 0.000 2.002 22 K HA -0.088 4.232 4.320 0.000 0.000 0.209 22 K C 2.091 178.678 176.600 -0.022 0.000 1.048 22 K CA 1.418 57.687 56.287 -0.030 0.000 0.930 22 K CB -0.462 32.023 32.500 -0.023 0.000 0.714 22 K HN 0.317 nan 8.250 nan 0.000 0.438 23 G N 2.256 111.035 108.800 -0.034 0.000 2.469 23 G HA2 -0.245 3.715 3.960 0.000 0.000 0.219 23 G HA3 -0.245 3.715 3.960 0.000 0.000 0.219 23 G C 1.475 176.381 174.900 0.009 0.000 1.150 23 G CA 0.869 45.962 45.100 -0.012 0.000 0.763 23 G HN 0.112 nan 8.290 nan 0.000 0.561 24 I N 1.758 122.329 120.570 0.002 0.000 2.226 24 I HA -0.149 4.021 4.170 0.000 0.000 0.245 24 I C 3.246 179.383 176.117 0.033 0.000 1.100 24 I CA 1.339 62.659 61.300 0.033 0.000 1.374 24 I CB -1.548 36.482 38.000 0.050 0.000 1.057 24 I HN 0.265 nan 8.210 nan 0.000 0.413 25 A N 2.307 125.140 122.820 0.022 0.000 1.858 25 A HA -0.233 4.087 4.320 0.000 0.000 0.216 25 A C 2.463 180.062 177.584 0.024 0.000 1.190 25 A CA 2.111 54.162 52.037 0.023 0.000 0.617 25 A CB -0.813 18.198 19.000 0.018 0.000 0.827 25 A HN 0.568 nan 8.150 nan 0.000 0.443 26 R N -0.237 120.275 120.500 0.021 0.000 2.285 26 R HA 0.254 4.594 4.340 0.000 0.000 0.213 26 R C 0.938 177.257 176.300 0.032 0.000 1.068 26 R CA 0.787 56.900 56.100 0.022 0.000 1.004 26 R CB -0.562 29.748 30.300 0.017 0.000 0.873 26 R HN 0.397 nan 8.270 nan 0.000 0.467 27 A N 1.814 124.659 122.820 0.041 0.000 2.272 27 A HA 0.274 4.594 4.320 0.000 0.000 0.275 27 A C -0.282 177.331 177.584 0.049 0.000 1.096 27 A CA -0.722 51.349 52.037 0.057 0.000 0.822 27 A CB 0.461 19.509 19.000 0.079 0.000 1.088 27 A HN 0.329 nan 8.150 nan 0.000 0.495 28 K N 0.307 120.741 120.400 0.056 0.000 2.143 28 K HA 0.330 4.650 4.320 0.000 0.000 0.239 28 K C -0.264 176.357 176.600 0.034 0.000 1.048 28 K CA -0.049 56.264 56.287 0.044 0.000 0.867 28 K CB 0.089 32.619 32.500 0.051 0.000 1.088 28 K HN 0.500 nan 8.250 nan 0.000 0.510 29 S N 0.255 115.972 115.700 0.027 0.000 2.509 29 S HA 0.451 4.921 4.470 0.000 0.000 0.297 29 S C -0.620 173.992 174.600 0.018 0.000 1.118 29 S CA -0.928 57.285 58.200 0.022 0.000 1.074 29 S CB 1.535 64.748 63.200 0.021 0.000 1.038 29 S HN 0.322 nan 8.310 nan 0.000 0.498 30 V N 2.642 122.564 119.914 0.014 0.000 2.789 30 V HA 0.654 4.774 4.120 0.000 0.000 0.311 30 V C -0.804 175.315 176.094 0.041 0.000 1.073 30 V CA -0.639 61.673 62.300 0.020 0.000 0.921 30 V CB 2.012 33.822 31.823 -0.022 0.000 1.009 30 V HN 0.660 nan 8.190 nan 0.000 0.426 31 V N 2.433 122.388 119.914 0.068 0.000 2.841 31 V HA 0.935 5.055 4.120 0.000 0.000 0.310 31 V C -0.149 176.001 176.094 0.093 0.000 1.090 31 V CA -0.393 61.951 62.300 0.073 0.000 0.930 31 V CB 2.059 33.907 31.823 0.043 0.000 1.014 31 V HN 1.118 nan 8.190 nan 0.000 0.425 32 A N 4.798 127.658 122.820 0.065 0.000 2.435 32 A HA 1.059 5.379 4.320 0.000 0.000 0.304 32 A C -1.331 176.237 177.584 -0.026 0.000 1.064 32 A CA -0.542 51.461 52.037 -0.057 0.000 0.727 32 A CB 1.742 20.678 19.000 -0.107 0.000 1.284 32 A HN 1.309 nan 8.150 nan 0.000 0.415 33 L N -1.209 119.978 121.223 -0.059 0.000 2.518 33 L HA 0.927 5.267 4.340 0.000 0.000 0.257 33 L C -0.178 176.755 176.870 0.105 0.000 0.980 33 L CA -0.804 54.074 54.840 0.064 0.000 0.837 33 L CB 1.409 43.550 42.059 0.136 0.000 1.410 33 L HN 1.004 nan 8.230 nan 0.000 0.410 34 A N 1.210 124.136 122.820 0.177 0.000 2.331 34 A HA 0.760 5.080 4.320 0.000 0.000 0.283 34 A C -0.892 176.901 177.584 0.347 0.000 1.142 34 A CA -0.067 52.087 52.037 0.195 0.000 0.812 34 A CB 0.032 19.123 19.000 0.151 0.000 1.074 34 A HN 1.169 nan 8.150 nan 0.000 0.497 35 Y N -1.143 119.210 120.300 0.088 0.000 2.677 35 Y HA 0.633 5.183 4.550 0.000 0.000 0.334 35 Y C 0.981 176.897 175.900 0.027 0.000 1.154 35 Y CA -0.454 57.678 58.100 0.053 0.000 1.070 35 Y CB 0.813 39.286 38.460 0.022 0.000 1.294 35 Y HN 0.730 nan 8.280 nan 0.000 0.475 36 A N 1.184 124.006 122.820 0.003 0.000 1.896 36 A HA -0.161 4.159 4.320 0.000 0.000 0.220 36 A C 1.979 179.367 177.584 -0.328 0.000 1.206 36 A CA 2.788 54.768 52.037 -0.096 0.000 0.647 36 A CB -1.795 17.240 19.000 0.058 0.000 0.828 36 A HN 1.345 nan 8.150 nan 0.000 0.455 37 G N -2.795 105.606 108.800 -0.664 0.000 2.650 37 G HA2 0.384 4.344 3.960 0.000 0.000 0.214 37 G HA3 0.384 4.344 3.960 0.000 0.000 0.214 37 G C 0.925 175.466 174.900 -0.599 0.000 1.136 37 G CA 1.076 45.877 45.100 -0.499 0.000 0.789 37 G HN 1.556 nan 8.290 nan 0.000 0.536 38 G N -1.487 106.748 108.800 -0.942 0.000 1.884 38 G HA2 0.161 4.121 3.960 0.000 0.000 0.053 38 G HA3 0.161 4.121 3.960 0.000 0.000 0.053 38 G C -1.193 173.487 174.900 -0.367 0.000 0.780 38 G CA 0.093 44.922 45.100 -0.452 0.000 1.118 38 G HN 0.690 nan 8.290 nan 0.000 0.344 39 V N 1.132 120.965 119.914 -0.135 0.000 2.760 39 V HA 0.728 4.848 4.120 0.000 0.000 0.309 39 V C -0.864 175.261 176.094 0.052 0.000 1.077 39 V CA -0.522 61.749 62.300 -0.048 0.000 0.910 39 V CB 1.719 33.432 31.823 -0.184 0.000 1.008 39 V HN 0.951 nan 8.190 nan 0.000 0.424 40 L N 4.449 125.683 121.223 0.019 0.000 2.307 40 L HA 0.734 5.074 4.340 0.000 0.000 0.284 40 L C -1.389 175.322 176.870 -0.264 0.000 1.023 40 L CA 0.204 55.012 54.840 -0.052 0.000 0.810 40 L CB 1.112 43.127 42.059 -0.074 0.000 1.231 40 L HN 0.476 nan 8.230 nan 0.000 0.423 41 F N 5.021 125.013 119.950 0.071 0.000 2.402 41 F HA 0.631 5.158 4.527 -0.000 0.000 0.355 41 F C -0.300 175.516 175.800 0.027 0.000 1.123 41 F CA -0.599 57.436 58.000 0.058 0.000 1.021 41 F CB 1.865 40.922 39.000 0.095 0.000 1.160 41 F HN 0.123 nan 8.300 nan 0.000 0.451 42 V N 3.082 123.112 119.914 0.193 0.000 2.577 42 V HA 0.878 4.998 4.120 0.000 0.000 0.303 42 V C -0.747 175.402 176.094 0.092 0.000 1.042 42 V CA -0.783 61.579 62.300 0.104 0.000 0.872 42 V CB 1.682 33.530 31.823 0.042 0.000 0.998 42 V HN 0.861 nan 8.190 nan 0.000 0.423 43 A N 3.780 126.645 122.820 0.074 0.000 2.488 43 A HA 0.747 5.067 4.320 0.000 0.000 0.298 43 A C -0.451 177.160 177.584 0.044 0.000 1.044 43 A CA -0.746 51.323 52.037 0.053 0.000 0.693 43 A CB 1.317 20.345 19.000 0.047 0.000 1.272 43 A HN 0.937 nan 8.150 nan 0.000 0.402 44 E N 1.543 121.764 120.200 0.035 0.000 2.299 44 E HA 0.346 4.696 4.350 0.000 0.000 0.272 44 E C -0.634 175.991 176.600 0.040 0.000 1.043 44 E CA -0.293 56.126 56.400 0.032 0.000 0.895 44 E CB 0.562 30.277 29.700 0.025 0.000 1.011 44 E HN 0.431 nan 8.360 nan 0.000 0.432 45 N N 4.703 123.428 118.700 0.041 0.000 2.571 45 N HA 0.167 4.907 4.740 0.000 0.000 0.286 45 N C -2.227 173.301 175.510 0.031 0.000 1.138 45 N CA -2.052 51.026 53.050 0.046 0.000 0.859 45 N CB 1.729 40.256 38.487 0.066 0.000 1.414 45 N HN 0.190 nan 8.380 nan 0.000 0.529 46 P HA -0.061 nan 4.420 nan 0.000 0.217 46 P C 0.468 177.771 177.300 0.005 0.000 1.151 46 P CA 0.542 63.648 63.100 0.011 0.000 0.828 46 P CB 0.180 31.884 31.700 0.007 0.000 0.788 47 S N 0.259 115.958 115.700 -0.002 0.000 2.568 47 S HA 0.007 4.477 4.470 0.000 0.000 0.282 47 S C 1.609 176.208 174.600 -0.002 0.000 1.338 47 S CA -0.358 57.831 58.200 -0.019 0.000 1.045 47 S CB 0.515 63.682 63.200 -0.055 0.000 0.873 47 S HN 0.179 nan 8.310 nan 0.000 0.516 48 R N 1.926 122.422 120.500 -0.007 0.000 2.161 48 R HA 0.076 4.416 4.340 0.000 0.000 0.213 48 R C 1.702 178.011 176.300 0.015 0.000 1.055 48 R CA 1.267 57.371 56.100 0.007 0.000 0.996 48 R CB -0.392 29.910 30.300 0.003 0.000 0.901 48 R HN 0.627 nan 8.270 nan 0.000 0.456 49 S N 0.756 116.453 115.700 -0.004 0.000 2.665 49 S HA 0.222 4.692 4.470 0.000 0.000 0.240 49 S C 0.806 175.411 174.600 0.007 0.000 1.081 49 S CA -0.605 57.599 58.200 0.006 0.000 0.887 49 S CB -0.054 63.138 63.200 -0.013 0.000 0.805 49 S HN 0.116 nan 8.310 nan 0.000 0.486 50 L N 3.007 124.181 121.223 -0.082 0.000 2.448 50 L HA 0.347 4.687 4.340 0.000 0.000 0.278 50 L C -0.066 176.858 176.870 0.090 0.000 1.201 50 L CA -0.090 54.630 54.840 -0.201 0.000 1.036 50 L CB -0.411 41.287 42.059 -0.602 0.000 1.325 50 L HN 0.265 nan 8.230 nan 0.000 0.441 51 Q N 2.007 121.984 119.800 0.294 0.000 2.230 51 Q HA 0.260 4.600 4.340 0.000 0.000 0.248 51 Q C 0.395 176.683 176.000 0.480 0.000 0.915 51 Q CA -0.388 55.604 55.803 0.315 0.000 0.900 51 Q CB 1.844 30.728 28.738 0.242 0.000 1.229 51 Q HN 0.397 nan 8.270 nan 0.000 0.439 52 K N 1.113 121.685 120.400 0.286 0.000 2.355 52 K HA 0.294 4.614 4.320 0.000 0.000 0.198 52 K C -0.215 176.376 176.600 -0.015 0.000 1.039 52 K CA 0.274 56.614 56.287 0.088 0.000 1.075 52 K CB 0.733 33.213 32.500 -0.033 0.000 0.870 52 K HN 0.457 nan 8.250 nan 0.000 0.540 53 I N 0.453 121.078 120.570 0.092 0.000 2.498 53 I HA 0.202 4.372 4.170 0.000 0.000 0.290 53 I C -0.590 175.620 176.117 0.155 0.000 1.032 53 I CA -0.684 60.630 61.300 0.023 0.000 1.073 53 I CB 2.142 40.138 38.000 -0.006 0.000 1.251 53 I HN -0.152 nan 8.210 nan 0.000 0.426 54 S N 4.210 119.965 115.700 0.092 0.000 2.607 54 S HA 0.383 4.853 4.470 0.000 0.000 0.273 54 S C -1.137 173.164 174.600 -0.499 0.000 1.148 54 S CA -0.672 57.471 58.200 -0.094 0.000 0.833 54 S CB 1.910 65.097 63.200 -0.021 0.000 1.130 54 S HN 0.671 nan 8.310 nan 0.000 0.470 55 E N 1.423 121.024 120.200 -0.997 0.000 2.366 55 E HA 0.374 4.724 4.350 0.000 0.000 0.266 55 E C 0.044 176.472 176.600 -0.286 0.000 1.051 55 E CA -0.222 55.638 56.400 -0.899 0.000 0.884 55 E CB 0.661 29.803 29.700 -0.931 0.000 1.006 55 E HN 0.634 nan 8.360 nan 0.000 0.417 56 L N 2.823 124.000 121.223 -0.076 0.000 2.670 56 L HA 0.288 4.628 4.340 0.000 0.000 0.177 56 L C 0.073 177.043 176.870 0.166 0.000 1.181 56 L CA -0.159 54.727 54.840 0.077 0.000 0.856 56 L CB 0.254 42.431 42.059 0.197 0.000 1.205 56 L HN 0.547 nan 8.230 nan 0.000 0.506 57 Y N -0.352 119.979 120.300 0.051 0.000 2.669 57 Y HA 0.180 4.730 4.550 -0.000 0.000 0.335 57 Y C 0.546 176.505 175.900 0.098 0.000 1.116 57 Y CA -0.956 57.184 58.100 0.068 0.000 1.081 57 Y CB 1.083 39.594 38.460 0.085 0.000 1.297 57 Y HN 0.027 nan 8.280 nan 0.000 0.484 58 D N 0.438 120.703 120.400 -0.225 0.000 2.600 58 D HA -0.256 4.384 4.640 0.000 0.000 0.194 58 D C 1.001 177.396 176.300 0.158 0.000 1.040 58 D CA 2.151 56.142 54.000 -0.016 0.000 0.871 58 D CB 0.114 40.951 40.800 0.062 0.000 0.973 58 D HN 0.418 nan 8.370 nan 0.000 0.470 59 R N -0.644 119.997 120.500 0.235 0.000 2.543 59 R HA 0.315 4.655 4.340 0.000 0.000 0.323 59 R C -0.127 176.305 176.300 0.221 0.000 1.002 59 R CA -0.158 56.066 56.100 0.207 0.000 1.106 59 R CB 0.699 31.080 30.300 0.135 0.000 1.280 59 R HN 0.123 nan 8.270 nan 0.000 0.549 60 V N -0.012 120.056 119.914 0.257 0.000 2.680 60 V HA 0.872 4.992 4.120 0.000 0.000 0.309 60 V C -0.598 175.665 176.094 0.281 0.000 1.052 60 V CA -0.657 61.807 62.300 0.274 0.000 0.908 60 V CB 1.985 33.967 31.823 0.266 0.000 1.001 60 V HN 0.348 nan 8.190 nan 0.000 0.431 61 G N 4.015 113.018 108.800 0.338 0.000 2.574 61 G HA2 0.682 4.642 3.960 0.000 0.000 0.299 61 G HA3 0.682 4.642 3.960 0.000 0.000 0.299 61 G C -1.986 173.047 174.900 0.221 0.000 1.298 61 G CA -0.630 44.645 45.100 0.291 0.000 0.952 61 G HN 0.737 nan 8.290 nan 0.000 0.477 62 F N 1.107 120.955 119.950 -0.170 0.000 2.520 62 F HA 0.792 5.319 4.527 0.000 0.000 0.322 62 F C -0.114 175.435 175.800 -0.418 0.000 1.103 62 F CA -0.611 57.283 58.000 -0.177 0.000 0.926 62 F CB 2.169 41.118 39.000 -0.086 0.000 1.154 62 F HN 0.779 nan 8.300 nan 0.000 0.453 63 A N 4.036 126.265 122.820 -0.985 0.000 2.547 63 A HA 0.925 5.245 4.320 0.000 0.000 0.297 63 A C -1.866 175.171 177.584 -0.911 0.000 1.056 63 A CA -0.129 51.439 52.037 -0.783 0.000 0.688 63 A CB 1.173 19.913 19.000 -0.433 0.000 1.282 63 A HN 1.630 nan 8.150 nan 0.000 0.400 64 A N 0.421 122.765 122.820 -0.793 0.000 2.574 64 A HA 0.961 5.281 4.320 0.000 0.000 0.297 64 A C -0.408 176.807 177.584 -0.616 0.000 1.062 64 A CA 0.068 51.678 52.037 -0.712 0.000 0.686 64 A CB 1.270 19.804 19.000 -0.778 0.000 1.285 64 A HN 2.547 nan 8.150 nan 0.000 0.403 65 A N 0.308 122.937 122.820 -0.318 0.000 2.355 65 A HA 1.019 5.339 4.320 0.000 0.000 0.324 65 A C 0.532 178.130 177.584 0.023 0.000 1.117 65 A CA 0.253 52.203 52.037 -0.144 0.000 0.785 65 A CB 1.135 20.103 19.000 -0.054 0.000 1.254 65 A HN 2.890 nan 8.150 nan 0.000 0.453 66 G N 0.436 109.333 108.800 0.160 0.000 2.280 66 G HA2 0.069 4.029 3.960 0.000 0.000 0.277 66 G HA3 0.069 4.029 3.960 0.000 0.000 0.277 66 G C -0.537 174.560 174.900 0.329 0.000 1.288 66 G CA -0.393 44.840 45.100 0.223 0.000 1.075 66 G HN 0.825 nan 8.290 nan 0.000 0.480 67 K N 0.649 121.173 120.400 0.206 0.000 2.382 67 K HA 0.320 4.640 4.320 0.000 0.000 0.286 67 K C 1.345 177.936 176.600 -0.015 0.000 1.062 67 K CA -0.110 56.236 56.287 0.098 0.000 1.000 67 K CB 0.006 32.494 32.500 -0.020 0.000 0.954 67 K HN 0.454 nan 8.250 nan 0.000 0.470 68 F N 5.632 125.454 119.950 -0.214 0.000 2.027 68 F HA -0.401 4.126 4.527 -0.000 0.000 0.297 68 F C 2.038 177.294 175.800 -0.906 0.000 1.129 68 F CA 2.532 60.042 58.000 -0.817 0.000 1.195 68 F CB -0.287 38.497 39.000 -0.360 0.000 0.960 68 F HN 0.762 nan 8.300 nan 0.000 0.485 69 N N 0.552 119.026 118.700 -0.377 0.000 2.334 69 N HA -0.240 4.500 4.740 0.000 0.000 0.187 69 N C 1.349 176.578 175.510 -0.468 0.000 1.016 69 N CA 2.028 54.842 53.050 -0.392 0.000 0.879 69 N CB -0.943 37.480 38.487 -0.107 0.000 0.965 69 N HN 0.624 nan 8.380 nan 0.000 0.438 70 E N 0.120 120.026 120.200 -0.490 0.000 2.033 70 E HA -0.080 4.270 4.350 0.000 0.000 0.189 70 E C 1.891 178.378 176.600 -0.188 0.000 0.979 70 E CA 1.178 57.273 56.400 -0.508 0.000 0.802 70 E CB -0.385 28.855 29.700 -0.766 0.000 0.763 70 E HN 0.569 nan 8.360 nan 0.000 0.449 71 F N 1.801 121.695 119.950 -0.093 0.000 2.234 71 F HA -0.021 4.506 4.527 -0.000 0.000 0.299 71 F C 1.729 177.478 175.800 -0.085 0.000 1.087 71 F CA 1.172 59.194 58.000 0.036 0.000 1.340 71 F CB -0.716 38.347 39.000 0.106 0.000 1.031 71 F HN -0.116 nan 8.300 nan 0.000 0.500 72 D N 0.476 120.447 120.400 -0.715 0.000 2.218 72 D HA -0.211 4.429 4.640 0.000 0.000 0.204 72 D C 2.034 178.153 176.300 -0.301 0.000 0.976 72 D CA 1.149 54.800 54.000 -0.583 0.000 0.853 72 D CB -0.469 39.584 40.800 -1.246 0.000 0.939 72 D HN 0.268 nan 8.370 nan 0.000 0.481 73 N N 0.047 118.613 118.700 -0.223 0.000 2.028 73 N HA -0.129 4.611 4.740 0.000 0.000 0.194 73 N C 2.072 177.600 175.510 0.029 0.000 1.050 73 N CA 1.018 54.037 53.050 -0.053 0.000 0.848 73 N CB -0.336 38.181 38.487 0.049 0.000 1.038 73 N HN 0.270 nan 8.380 nan 0.000 0.423 74 L N 1.112 122.416 121.223 0.134 0.000 2.043 74 L HA -0.189 4.151 4.340 0.000 0.000 0.212 74 L C 2.809 179.740 176.870 0.102 0.000 1.075 74 L CA 1.215 56.187 54.840 0.220 0.000 0.752 74 L CB -0.555 41.664 42.059 0.268 0.000 0.891 74 L HN 0.279 nan 8.230 nan 0.000 0.432 75 R N 0.787 121.125 120.500 -0.269 0.000 2.094 75 R HA -0.219 4.121 4.340 0.000 0.000 0.239 75 R C 2.490 178.621 176.300 -0.282 0.000 1.137 75 R CA 1.921 57.583 56.100 -0.731 0.000 0.943 75 R CB -0.203 29.587 30.300 -0.850 0.000 0.850 75 R HN 0.304 nan 8.270 nan 0.000 0.433 76 R N -0.489 119.914 120.500 -0.162 0.000 2.083 76 R HA -0.109 4.231 4.340 0.000 0.000 0.237 76 R C 2.485 178.771 176.300 -0.022 0.000 1.137 76 R CA 1.435 57.488 56.100 -0.079 0.000 0.951 76 R CB -0.737 29.529 30.300 -0.058 0.000 0.851 76 R HN 0.478 nan 8.270 nan 0.000 0.434 77 G N 0.464 109.272 108.800 0.014 0.000 2.476 77 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 77 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 77 G C 1.529 176.450 174.900 0.036 0.000 1.164 77 G CA 1.004 46.127 45.100 0.038 0.000 0.768 77 G HN 0.471 nan 8.290 nan 0.000 0.560 78 G N 1.187 110.011 108.800 0.040 0.000 2.480 78 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 78 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 78 G C 1.796 176.751 174.900 0.092 0.000 1.200 78 G CA 0.978 46.087 45.100 0.015 0.000 0.782 78 G HN 0.444 nan 8.290 nan 0.000 0.554 79 I N 0.090 120.689 120.570 0.048 0.000 2.194 79 I HA -0.232 3.938 4.170 0.000 0.000 0.246 79 I C 3.030 179.186 176.117 0.064 0.000 1.093 79 I CA 1.107 62.440 61.300 0.055 0.000 1.355 79 I CB -0.242 37.756 38.000 -0.003 0.000 1.046 79 I HN 0.131 nan 8.210 nan 0.000 0.413 80 Q N 0.347 120.176 119.800 0.049 0.000 2.002 80 Q HA -0.252 4.088 4.340 0.000 0.000 0.204 80 Q C 2.236 178.269 176.000 0.054 0.000 0.988 80 Q CA 2.116 57.945 55.803 0.043 0.000 0.843 80 Q CB -0.622 28.141 28.738 0.042 0.000 0.908 80 Q HN 0.507 nan 8.270 nan 0.000 0.420 81 F N 0.801 120.718 119.950 -0.055 0.000 2.069 81 F HA -0.234 4.293 4.527 0.000 0.000 0.298 81 F C 2.123 177.881 175.800 -0.069 0.000 1.113 81 F CA 1.788 59.745 58.000 -0.073 0.000 1.214 81 F CB -0.543 38.381 39.000 -0.126 0.000 0.978 81 F HN 0.084 nan 8.300 nan 0.000 0.474 82 A N 0.295 123.084 122.820 -0.051 0.000 1.851 82 A HA -0.244 4.076 4.320 0.000 0.000 0.216 82 A C 2.085 179.512 177.584 -0.261 0.000 1.195 82 A CA 2.128 54.045 52.037 -0.200 0.000 0.622 82 A CB -1.301 17.745 19.000 0.076 0.000 0.831 82 A HN 0.489 nan 8.150 nan 0.000 0.444 83 D N -0.645 119.765 120.400 0.017 0.000 2.133 83 D HA -0.114 4.526 4.640 0.000 0.000 0.195 83 D C 2.117 178.412 176.300 -0.008 0.000 0.997 83 D CA 1.986 56.051 54.000 0.109 0.000 0.840 83 D CB -0.578 40.274 40.800 0.087 0.000 0.947 83 D HN 0.492 nan 8.370 nan 0.000 0.452 84 T N 0.814 115.302 114.554 -0.110 0.000 2.701 84 T HA -0.104 4.246 4.350 0.000 0.000 0.263 84 T C 1.992 176.586 174.700 -0.177 0.000 1.040 84 T CA 0.519 62.552 62.100 -0.112 0.000 1.147 84 T CB 0.074 68.865 68.868 -0.130 0.000 0.865 84 T HN 0.014 nan 8.240 nan 0.000 0.426 85 R N 0.943 121.215 120.500 -0.380 0.000 2.096 85 R HA -0.096 4.244 4.340 0.000 0.000 0.240 85 R C 2.798 178.985 176.300 -0.189 0.000 1.139 85 R CA 1.946 57.821 56.100 -0.375 0.000 0.952 85 R CB -1.280 28.583 30.300 -0.728 0.000 0.854 85 R HN 0.522 nan 8.270 nan 0.000 0.436 86 G N -0.685 107.972 108.800 -0.238 0.000 2.469 86 G HA2 -0.327 3.633 3.960 0.000 0.000 0.219 86 G HA3 -0.327 3.633 3.960 0.000 0.000 0.219 86 G C 1.434 176.354 174.900 0.033 0.000 1.150 86 G CA 0.974 46.013 45.100 -0.100 0.000 0.763 86 G HN 0.467 nan 8.290 nan 0.000 0.561 87 Y N 1.847 122.095 120.300 -0.088 0.000 2.337 87 Y HA 0.249 4.799 4.550 -0.000 0.000 0.293 87 Y C 2.832 178.634 175.900 -0.163 0.000 1.123 87 Y CA 0.764 58.813 58.100 -0.084 0.000 1.201 87 Y CB -0.258 38.158 38.460 -0.073 0.000 1.011 87 Y HN 0.248 nan 8.280 nan 0.000 0.545 88 A N -0.568 122.075 122.820 -0.296 0.000 1.902 88 A HA -0.117 4.203 4.320 0.000 0.000 0.217 88 A C 1.217 178.366 177.584 -0.725 0.000 1.181 88 A CA 2.017 53.684 52.037 -0.617 0.000 0.623 88 A CB -0.805 17.686 19.000 -0.847 0.000 0.818 88 A HN 0.552 nan 8.150 nan 0.000 0.443 89 Y N -1.927 118.284 120.300 -0.149 0.000 2.901 89 Y HA 0.510 5.060 4.550 0.000 0.000 0.160 89 Y C 0.368 176.206 175.900 -0.102 0.000 0.910 89 Y CA -0.292 57.737 58.100 -0.119 0.000 1.697 89 Y CB -0.147 38.255 38.460 -0.097 0.000 1.198 89 Y HN 0.258 nan 8.280 nan 0.000 0.416 90 D N -1.724 118.756 120.400 0.132 0.000 2.661 90 D HA 0.337 4.977 4.640 0.000 0.000 0.228 90 D C 0.394 176.746 176.300 0.087 0.000 1.183 90 D CA -0.538 53.504 54.000 0.069 0.000 0.844 90 D CB 1.450 42.280 40.800 0.050 0.000 1.555 90 D HN 0.102 nan 8.370 nan 0.000 0.453 91 R N 1.053 121.637 120.500 0.139 0.000 2.119 91 R HA -0.196 4.144 4.340 0.000 0.000 0.246 91 R C 1.512 177.950 176.300 0.230 0.000 1.146 91 R CA 1.093 57.362 56.100 0.282 0.000 0.962 91 R CB -0.233 30.246 30.300 0.299 0.000 0.863 91 R HN 0.282 nan 8.270 nan 0.000 0.442 92 R N 0.962 121.541 120.500 0.131 0.000 2.328 92 R HA -0.050 4.290 4.340 0.000 0.000 0.207 92 R C 0.748 177.128 176.300 0.133 0.000 1.056 92 R CA 0.898 57.071 56.100 0.121 0.000 1.016 92 R CB 0.056 30.357 30.300 0.001 0.000 0.872 92 R HN 0.238 nan 8.270 nan 0.000 0.471 93 D N -0.713 119.726 120.400 0.066 0.000 2.349 93 D HA 0.038 4.678 4.640 0.000 0.000 0.214 93 D C -0.444 175.842 176.300 -0.024 0.000 1.063 93 D CA 0.207 54.213 54.000 0.011 0.000 0.847 93 D CB 0.650 41.436 40.800 -0.025 0.000 0.933 93 D HN -0.050 nan 8.370 nan 0.000 0.513 94 V N 1.403 121.292 119.914 -0.042 0.000 2.465 94 V HA 0.193 4.313 4.120 0.000 0.000 0.279 94 V C 1.471 177.585 176.094 0.034 0.000 1.045 94 V CA -0.024 62.219 62.300 -0.094 0.000 0.938 94 V CB 1.615 33.211 31.823 -0.378 0.000 0.986 94 V HN 0.128 nan 8.190 nan 0.000 0.467 95 T N -0.392 114.191 114.554 0.049 0.000 2.975 95 T HA 0.298 4.648 4.350 0.000 0.000 0.261 95 T C 1.501 176.252 174.700 0.085 0.000 0.984 95 T CA 1.113 63.252 62.100 0.065 0.000 0.911 95 T CB 0.559 69.449 68.868 0.036 0.000 1.127 95 T HN 1.486 nan 8.240 nan 0.000 0.514 96 G N 2.275 111.127 108.800 0.087 0.000 2.412 96 G HA2 -0.403 3.557 3.960 0.000 0.000 0.252 96 G HA3 -0.403 3.557 3.960 0.000 0.000 0.252 96 G C 1.308 176.175 174.900 -0.055 0.000 1.038 96 G CA 0.744 45.906 45.100 0.103 0.000 0.628 96 G HN 0.567 nan 8.290 nan 0.000 0.531 97 R N 0.751 121.172 120.500 -0.131 0.000 2.081 97 R HA -0.013 4.327 4.340 0.000 0.000 0.235 97 R C 2.648 178.769 176.300 -0.298 0.000 1.131 97 R CA 2.341 58.174 56.100 -0.445 0.000 0.960 97 R CB -0.612 29.567 30.300 -0.202 0.000 0.856 97 R HN 0.729 nan 8.270 nan 0.000 0.436 98 Q N -0.005 119.718 119.800 -0.128 0.000 2.030 98 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 98 Q C 2.277 178.163 176.000 -0.191 0.000 0.986 98 Q CA 1.770 57.521 55.803 -0.087 0.000 0.843 98 Q CB -0.183 28.604 28.738 0.081 0.000 0.904 98 Q HN 0.198 nan 8.270 nan 0.000 0.420 99 L N 0.211 121.356 121.223 -0.129 0.000 2.083 99 L HA -0.197 4.143 4.340 0.000 0.000 0.209 99 L C 2.368 179.114 176.870 -0.207 0.000 1.083 99 L CA 1.418 56.114 54.840 -0.241 0.000 0.752 99 L CB -0.634 41.410 42.059 -0.026 0.000 0.899 99 L HN 0.199 nan 8.230 nan 0.000 0.433 100 A N -0.135 122.616 122.820 -0.114 0.000 1.883 100 A HA -0.235 4.085 4.320 0.000 0.000 0.217 100 A C 2.181 179.698 177.584 -0.112 0.000 1.186 100 A CA 1.993 53.986 52.037 -0.073 0.000 0.624 100 A CB -0.623 18.175 19.000 -0.337 0.000 0.822 100 A HN 0.490 nan 8.150 nan 0.000 0.444 101 N N 0.265 118.842 118.700 -0.205 0.000 2.043 101 N HA -0.146 4.594 4.740 0.000 0.000 0.193 101 N C 1.852 177.238 175.510 -0.207 0.000 1.037 101 N CA 1.908 54.848 53.050 -0.183 0.000 0.851 101 N CB -0.686 37.690 38.487 -0.184 0.000 1.027 101 N HN 0.288 nan 8.380 nan 0.000 0.422 102 V N 0.995 120.694 119.914 -0.358 0.000 2.282 102 V HA -0.251 3.869 4.120 0.000 0.000 0.249 102 V C 2.015 177.928 176.094 -0.302 0.000 1.057 102 V CA 1.558 63.575 62.300 -0.471 0.000 1.032 102 V CB -0.948 30.335 31.823 -0.901 0.000 0.645 102 V HN 0.199 nan 8.190 nan 0.000 0.447 103 Y N 0.790 120.995 120.300 -0.158 0.000 2.200 103 Y HA -0.078 4.472 4.550 0.000 0.000 0.290 103 Y C 2.592 178.443 175.900 -0.082 0.000 1.137 103 Y CA 0.877 58.929 58.100 -0.080 0.000 1.163 103 Y CB -1.237 37.218 38.460 -0.008 0.000 0.988 103 Y HN 0.177 nan 8.280 nan 0.000 0.518 104 A N -0.408 122.448 122.820 0.060 0.000 1.908 104 A HA -0.283 4.037 4.320 0.000 0.000 0.218 104 A C 2.156 179.721 177.584 -0.032 0.000 1.181 104 A CA 1.990 54.023 52.037 -0.008 0.000 0.627 104 A CB -0.700 18.275 19.000 -0.042 0.000 0.818 104 A HN 0.376 nan 8.150 nan 0.000 0.445 105 Q N -0.511 119.254 119.800 -0.058 0.000 2.020 105 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 105 Q C 2.237 178.208 176.000 -0.049 0.000 0.982 105 Q CA 2.448 58.212 55.803 -0.064 0.000 0.838 105 Q CB -0.929 27.750 28.738 -0.100 0.000 0.899 105 Q HN 0.652 nan 8.270 nan 0.000 0.423 106 T N 0.743 115.266 114.554 -0.052 0.000 2.622 106 T HA -0.136 4.214 4.350 0.000 0.000 0.266 106 T C 1.821 176.485 174.700 -0.061 0.000 1.047 106 T CA 1.439 63.507 62.100 -0.054 0.000 1.159 106 T CB -0.466 68.383 68.868 -0.031 0.000 0.863 106 T HN 0.190 nan 8.240 nan 0.000 0.422 107 L N 0.742 121.945 121.223 -0.033 0.000 2.127 107 L HA -0.047 4.293 4.340 0.000 0.000 0.211 107 L C 2.939 179.827 176.870 0.029 0.000 1.089 107 L CA 1.236 56.060 54.840 -0.027 0.000 0.757 107 L CB -0.956 41.111 42.059 0.012 0.000 0.899 107 L HN 0.393 nan 8.230 nan 0.000 0.434 108 G N -0.566 108.241 108.800 0.010 0.000 2.459 108 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 108 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 108 G C 1.533 176.484 174.900 0.085 0.000 1.183 108 G CA 1.354 46.477 45.100 0.038 0.000 0.776 108 G HN 0.328 nan 8.290 nan 0.000 0.552 109 T N 1.574 116.148 114.554 0.032 0.000 2.652 109 T HA -0.132 4.218 4.350 0.000 0.000 0.267 109 T C 2.384 177.107 174.700 0.038 0.000 1.039 109 T CA 1.308 63.423 62.100 0.024 0.000 1.153 109 T CB -0.273 68.588 68.868 -0.011 0.000 0.863 109 T HN 0.246 nan 8.240 nan 0.000 0.428 110 I N 0.302 120.879 120.570 0.011 0.000 2.151 110 I HA -0.178 3.992 4.170 0.000 0.000 0.243 110 I C 2.142 178.327 176.117 0.114 0.000 1.080 110 I CA 1.448 62.755 61.300 0.011 0.000 1.339 110 I CB -0.430 37.486 38.000 -0.141 0.000 1.039 110 I HN 0.118 nan 8.210 nan 0.000 0.409 111 F N 1.160 121.128 119.950 0.030 0.000 2.494 111 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 111 F C 2.056 177.889 175.800 0.055 0.000 1.106 111 F CA 1.541 59.587 58.000 0.076 0.000 1.452 111 F CB -0.194 38.864 39.000 0.095 0.000 1.085 111 F HN -0.005 nan 8.300 nan 0.000 0.569 112 T N -1.741 112.837 114.554 0.040 0.000 3.151 112 T HA 0.028 4.378 4.350 0.000 0.000 0.239 112 T C 1.498 176.176 174.700 -0.036 0.000 0.979 112 T CA 0.460 62.544 62.100 -0.027 0.000 1.194 112 T CB -0.024 68.869 68.868 0.041 0.000 0.982 112 T HN -0.064 nan 8.240 nan 0.000 0.428 113 E N 1.593 121.790 120.200 -0.004 0.000 2.016 113 E HA 0.054 4.404 4.350 0.000 0.000 0.190 113 E C 0.924 177.522 176.600 -0.004 0.000 0.985 113 E CA 0.850 57.248 56.400 -0.004 0.000 0.802 113 E CB -0.115 29.587 29.700 0.003 0.000 0.762 113 E HN 0.390 nan 8.360 nan 0.000 0.448 114 Q N -0.159 119.647 119.800 0.011 0.000 2.392 114 Q HA 0.165 4.505 4.340 0.000 0.000 0.262 114 Q C 1.018 177.024 176.000 0.010 0.000 1.003 114 Q CA 0.473 56.294 55.803 0.030 0.000 0.888 114 Q CB 0.968 29.754 28.738 0.080 0.000 1.260 114 Q HN 0.207 nan 8.270 nan 0.000 0.435 115 A N 3.079 125.907 122.820 0.014 0.000 1.851 115 A HA -0.142 4.178 4.320 0.000 0.000 0.216 115 A C 0.987 178.566 177.584 -0.009 0.000 1.195 115 A CA 1.488 53.523 52.037 -0.003 0.000 0.622 115 A CB 0.013 19.015 19.000 0.003 0.000 0.831 115 A HN 0.547 nan 8.150 nan 0.000 0.444 116 K N 0.771 121.184 120.400 0.022 0.000 2.235 116 K HA 0.366 4.686 4.320 0.000 0.000 0.266 116 K C -3.034 173.623 176.600 0.094 0.000 0.980 116 K CA -2.373 53.932 56.287 0.029 0.000 0.849 116 K CB 1.478 33.991 32.500 0.023 0.000 1.098 116 K HN 0.118 nan 8.250 nan 0.000 0.445 117 P HA 0.047 nan 4.420 nan 0.000 0.274 117 P C -0.649 176.843 177.300 0.321 0.000 1.231 117 P CA -0.255 62.992 63.100 0.244 0.000 0.790 117 P CB 0.295 32.178 31.700 0.305 0.000 0.951 118 Y N 0.618 121.016 120.300 0.163 0.000 2.620 118 Y HA -0.005 4.545 4.550 -0.000 0.000 0.330 118 Y C 1.385 177.363 175.900 0.129 0.000 1.186 118 Y CA 0.455 58.634 58.100 0.132 0.000 1.467 118 Y CB -0.089 38.457 38.460 0.144 0.000 1.262 118 Y HN 0.380 nan 8.280 nan 0.000 0.550 119 E N 3.543 123.814 120.200 0.117 0.000 2.028 119 E HA 0.350 4.700 4.350 0.000 0.000 0.275 119 E C -0.905 175.774 176.600 0.131 0.000 1.171 119 E CA -0.332 56.116 56.400 0.079 0.000 1.186 119 E CB 0.052 29.762 29.700 0.016 0.000 1.256 119 E HN 0.413 nan 8.360 nan 0.000 0.474 120 V N -1.471 118.569 119.914 0.210 0.000 3.181 120 V HA 0.632 4.752 4.120 0.000 0.000 0.308 120 V C -0.806 175.394 176.094 0.177 0.000 1.214 120 V CA -1.073 61.355 62.300 0.213 0.000 1.053 120 V CB 2.414 34.413 31.823 0.293 0.000 1.069 120 V HN 0.292 nan 8.190 nan 0.000 0.441 121 E N 0.833 121.083 120.200 0.082 0.000 2.291 121 E HA 0.676 5.026 4.350 0.000 0.000 0.276 121 E C -2.194 174.348 176.600 -0.098 0.000 0.896 121 E CA -0.637 55.776 56.400 0.022 0.000 0.774 121 E CB 2.173 31.896 29.700 0.039 0.000 1.227 121 E HN 0.731 nan 8.360 nan 0.000 0.413 122 L N 2.573 123.715 121.223 -0.136 0.000 2.322 122 L HA 0.642 4.982 4.340 0.000 0.000 0.269 122 L C -0.928 175.812 176.870 -0.218 0.000 1.012 122 L CA -0.694 53.972 54.840 -0.290 0.000 0.815 122 L CB 1.958 43.811 42.059 -0.344 0.000 1.295 122 L HN 0.680 nan 8.230 nan 0.000 0.438 123 C N 2.037 121.156 119.300 -0.301 0.000 2.446 123 C HA 0.809 5.269 4.460 0.000 0.000 0.329 123 C C -0.951 174.023 174.990 -0.026 0.000 1.166 123 C CA -0.510 58.455 59.018 -0.088 0.000 1.341 123 C CB 0.727 28.473 27.740 0.010 0.000 1.970 123 C HN 0.502 nan 8.230 nan 0.000 0.452 124 V N 5.407 125.415 119.914 0.156 0.000 2.459 124 V HA 0.857 4.977 4.120 0.000 0.000 0.295 124 V C 0.413 176.722 176.094 0.358 0.000 1.029 124 V CA -0.127 62.344 62.300 0.285 0.000 0.874 124 V CB 1.422 33.447 31.823 0.337 0.000 0.985 124 V HN 1.142 nan 8.190 nan 0.000 0.438 125 A N 3.908 126.961 122.820 0.388 0.000 2.374 125 A HA 0.819 5.139 4.320 0.000 0.000 0.305 125 A C -0.693 177.066 177.584 0.292 0.000 1.053 125 A CA -0.565 51.663 52.037 0.318 0.000 0.726 125 A CB 1.536 20.736 19.000 0.333 0.000 1.229 125 A HN 0.797 nan 8.150 nan 0.000 0.431 126 E N 1.044 121.365 120.200 0.202 0.000 2.256 126 E HA 0.636 4.986 4.350 0.000 0.000 0.267 126 E C -1.991 174.658 176.600 0.081 0.000 0.892 126 E CA -0.603 55.895 56.400 0.164 0.000 0.775 126 E CB 2.378 32.179 29.700 0.168 0.000 1.207 126 E HN 0.574 nan 8.360 nan 0.000 0.420 127 V N 3.070 123.021 119.914 0.062 0.000 2.567 127 V HA 0.539 4.659 4.120 0.000 0.000 0.298 127 V C -0.523 175.562 176.094 -0.015 0.000 1.047 127 V CA -0.143 62.166 62.300 0.016 0.000 0.880 127 V CB 1.212 33.051 31.823 0.026 0.000 1.009 127 V HN 0.958 nan 8.190 nan 0.000 0.429 128 A N 5.018 127.809 122.820 -0.048 0.000 2.617 128 A HA -0.064 4.256 4.320 0.000 0.000 0.232 128 A C 0.299 177.867 177.584 -0.026 0.000 1.027 128 A CA 0.976 52.969 52.037 -0.073 0.000 0.806 128 A CB -0.542 18.440 19.000 -0.030 0.000 0.908 128 A HN 1.089 nan 8.150 nan 0.000 0.484 129 H N 0.053 119.174 119.070 0.085 0.000 2.895 129 H HA 0.116 4.672 4.556 0.000 0.000 0.371 129 H C 1.067 176.470 175.328 0.126 0.000 1.219 129 H CA 0.835 56.952 56.048 0.116 0.000 1.431 129 H CB 0.115 29.942 29.762 0.109 0.000 1.414 129 H HN 0.773 nan 8.280 nan 0.000 0.617 130 Y N 1.417 121.831 120.300 0.189 0.000 1.940 130 Y HA -0.324 4.226 4.550 0.000 0.000 0.250 130 Y C 2.403 178.348 175.900 0.075 0.000 1.132 130 Y CA 2.250 60.411 58.100 0.102 0.000 1.079 130 Y CB -1.002 37.504 38.460 0.077 0.000 0.940 130 Y HN 0.724 nan 8.280 nan 0.000 0.490 131 G N 0.066 108.733 108.800 -0.223 0.000 2.446 131 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 131 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 131 G C 0.665 175.477 174.900 -0.146 0.000 1.168 131 G CA 0.564 45.474 45.100 -0.316 0.000 0.771 131 G HN 0.554 nan 8.290 nan 0.000 0.551 132 E N 0.962 121.149 120.200 -0.022 0.000 2.492 132 E HA 0.117 4.467 4.350 0.000 0.000 0.266 132 E C -0.303 176.283 176.600 -0.023 0.000 1.047 132 E CA 0.689 57.093 56.400 0.007 0.000 0.968 132 E CB 0.272 30.019 29.700 0.078 0.000 0.960 132 E HN 0.263 nan 8.360 nan 0.000 0.452 133 T N 1.575 116.116 114.554 -0.021 0.000 2.840 133 T HA 0.607 4.957 4.350 0.000 0.000 0.287 133 T C -0.721 173.968 174.700 -0.019 0.000 0.991 133 T CA -1.009 61.074 62.100 -0.029 0.000 0.964 133 T CB 1.595 70.442 68.868 -0.036 0.000 0.954 133 T HN 0.376 nan 8.240 nan 0.000 0.438 134 K N 1.258 121.644 120.400 -0.024 0.000 2.532 134 K HA 0.460 4.780 4.320 0.000 0.000 0.265 134 K C -0.702 175.879 176.600 -0.032 0.000 0.948 134 K CA -0.858 55.415 56.287 -0.023 0.000 0.842 134 K CB 1.824 34.312 32.500 -0.020 0.000 1.392 134 K HN 0.426 nan 8.250 nan 0.000 0.436 135 R N 3.714 124.195 120.500 -0.031 0.000 2.457 135 R HA 0.118 4.458 4.340 0.000 0.000 0.335 135 R C -2.060 174.209 176.300 -0.052 0.000 1.003 135 R CA -1.175 54.901 56.100 -0.039 0.000 1.003 135 R CB -0.149 30.125 30.300 -0.043 0.000 0.950 135 R HN 0.510 nan 8.270 nan 0.000 0.428 136 P HA -0.055 nan 4.420 nan 0.000 0.264 136 P C -0.559 176.686 177.300 -0.091 0.000 1.179 136 P CA 0.436 63.500 63.100 -0.059 0.000 0.763 136 P CB 0.560 32.221 31.700 -0.065 0.000 0.806 137 E N 1.709 121.854 120.200 -0.092 0.000 2.199 137 E HA 0.543 4.893 4.350 0.000 0.000 0.269 137 E C -1.014 175.431 176.600 -0.259 0.000 0.899 137 E CA -0.658 55.618 56.400 -0.207 0.000 0.772 137 E CB 0.838 30.441 29.700 -0.161 0.000 1.155 137 E HN 0.328 nan 8.360 nan 0.000 0.408 138 L N 4.194 125.149 121.223 -0.447 0.000 2.381 138 L HA 0.501 4.841 4.340 0.000 0.000 0.274 138 L C -1.282 175.273 176.870 -0.525 0.000 0.988 138 L CA -0.941 53.699 54.840 -0.333 0.000 0.824 138 L CB 1.083 43.014 42.059 -0.214 0.000 1.263 138 L HN 0.597 nan 8.230 nan 0.000 0.410 139 Y N 1.662 121.962 120.300 0.001 0.000 2.376 139 Y HA 0.555 5.105 4.550 0.000 0.000 0.340 139 Y C -0.085 175.803 175.900 -0.019 0.000 0.965 139 Y CA -0.680 57.414 58.100 -0.010 0.000 1.078 139 Y CB 2.257 40.728 38.460 0.019 0.000 1.193 139 Y HN 0.462 nan 8.280 nan 0.000 0.452 140 R N 3.390 123.950 120.500 0.099 0.000 2.343 140 R HA 0.677 5.017 4.340 0.000 0.000 0.320 140 R C -1.854 174.455 176.300 0.015 0.000 0.956 140 R CA -0.712 55.402 56.100 0.024 0.000 0.836 140 R CB 0.699 30.984 30.300 -0.025 0.000 1.151 140 R HN 0.702 nan 8.270 nan 0.000 0.450 141 I N 3.811 124.375 120.570 -0.009 0.000 2.362 141 I HA 0.238 4.408 4.170 0.000 0.000 0.289 141 I C 0.651 176.733 176.117 -0.059 0.000 0.994 141 I CA -0.431 60.852 61.300 -0.027 0.000 1.158 141 I CB 1.899 39.903 38.000 0.007 0.000 1.315 141 I HN 0.623 nan 8.210 nan 0.000 0.451 142 T N 1.427 115.913 114.554 -0.114 0.000 2.824 142 T HA 0.236 4.586 4.350 0.000 0.000 0.277 142 T C 1.256 175.850 174.700 -0.176 0.000 0.975 142 T CA -0.264 61.736 62.100 -0.166 0.000 0.966 142 T CB 0.438 69.102 68.868 -0.338 0.000 1.054 142 T HN 0.603 nan 8.240 nan 0.000 0.533 143 Y N 0.407 120.674 120.300 -0.056 0.000 2.256 143 Y HA -0.056 4.494 4.550 -0.000 0.000 0.288 143 Y C 1.879 177.687 175.900 -0.154 0.000 1.155 143 Y CA 1.344 59.431 58.100 -0.022 0.000 1.203 143 Y CB -0.910 37.577 38.460 0.046 0.000 0.980 143 Y HN 0.663 nan 8.280 nan 0.000 0.530 144 D N -0.264 119.623 120.400 -0.854 0.000 2.340 144 D HA 0.104 4.744 4.640 0.000 0.000 0.220 144 D C 1.708 177.731 176.300 -0.462 0.000 1.039 144 D CA 0.762 54.152 54.000 -1.017 0.000 0.866 144 D CB -0.002 39.967 40.800 -1.385 0.000 0.913 144 D HN 0.610 nan 8.370 nan 0.000 0.523 145 G N -0.063 108.565 108.800 -0.287 0.000 2.175 145 G HA2 -0.252 3.708 3.960 0.000 0.000 0.244 145 G HA3 -0.252 3.708 3.960 0.000 0.000 0.244 145 G C 0.265 175.075 174.900 -0.151 0.000 0.982 145 G CA 0.158 45.169 45.100 -0.148 0.000 0.641 145 G HN 0.406 nan 8.290 nan 0.000 0.527 146 S N 0.290 115.858 115.700 -0.220 0.000 2.576 146 S HA 0.621 5.091 4.470 0.000 0.000 0.276 146 S C 0.111 174.641 174.600 -0.116 0.000 1.339 146 S CA 0.072 58.170 58.200 -0.170 0.000 1.039 146 S CB 1.273 64.345 63.200 -0.213 0.000 0.902 146 S HN 0.530 nan 8.310 nan 0.000 0.516 147 I N 2.073 122.598 120.570 -0.075 0.000 2.569 147 I HA 0.651 4.821 4.170 0.000 0.000 0.290 147 I C -0.839 175.273 176.117 -0.008 0.000 1.088 147 I CA -0.465 60.817 61.300 -0.030 0.000 1.047 147 I CB 1.350 39.338 38.000 -0.021 0.000 1.237 147 I HN 0.724 nan 8.210 nan 0.000 0.421 148 A N 6.095 128.925 122.820 0.016 0.000 2.498 148 A HA 0.698 5.018 4.320 0.000 0.000 0.298 148 A C -1.452 176.156 177.584 0.040 0.000 1.075 148 A CA -0.617 51.426 52.037 0.010 0.000 0.714 148 A CB 1.620 20.595 19.000 -0.042 0.000 1.299 148 A HN 0.661 nan 8.150 nan 0.000 0.407 149 D N 1.700 122.094 120.400 -0.011 0.000 2.454 149 D HA 0.406 5.046 4.640 0.000 0.000 0.247 149 D C -0.699 175.464 176.300 -0.229 0.000 1.129 149 D CA -0.282 53.626 54.000 -0.154 0.000 0.877 149 D CB 1.087 41.726 40.800 -0.268 0.000 1.082 149 D HN 0.288 nan 8.370 nan 0.000 0.537 150 E N 2.425 122.472 120.200 -0.256 0.000 2.392 150 E HA 0.153 4.503 4.350 0.000 0.000 0.264 150 E C -1.391 174.993 176.600 -0.359 0.000 1.024 150 E CA -1.328 54.882 56.400 -0.316 0.000 0.903 150 E CB 1.136 30.610 29.700 -0.376 0.000 0.963 150 E HN 0.313 nan 8.360 nan 0.000 0.432 151 P HA 0.040 nan 4.420 nan 0.000 0.239 151 P C 0.057 177.027 177.300 -0.550 0.000 1.188 151 P CA 1.145 63.951 63.100 -0.490 0.000 0.794 151 P CB 0.452 31.799 31.700 -0.588 0.000 0.937 152 H N -1.539 117.332 119.070 -0.333 0.000 2.258 152 H HA 0.315 4.871 4.556 0.000 0.000 0.250 152 H C 0.262 175.387 175.328 -0.339 0.000 0.908 152 H CA -0.018 55.786 56.048 -0.406 0.000 1.096 152 H CB 0.395 29.770 29.762 -0.646 0.000 1.422 152 H HN 0.050 nan 8.280 nan 0.000 0.469 153 F N -1.033 118.750 119.950 -0.277 0.000 2.668 153 F HA 0.667 5.194 4.527 -0.000 0.000 0.309 153 F C -1.876 173.839 175.800 -0.142 0.000 1.117 153 F CA -1.415 56.455 58.000 -0.217 0.000 0.951 153 F CB 1.277 40.130 39.000 -0.246 0.000 1.323 153 F HN -0.298 nan 8.300 nan 0.000 0.451 154 V N 2.679 122.638 119.914 0.075 0.000 2.638 154 V HA 0.697 4.817 4.120 0.000 0.000 0.306 154 V C -0.892 175.266 176.094 0.107 0.000 1.052 154 V CA -0.753 61.558 62.300 0.018 0.000 0.885 154 V CB 1.860 33.663 31.823 -0.032 0.000 0.999 154 V HN 0.820 nan 8.190 nan 0.000 0.424 155 V N 6.188 126.163 119.914 0.100 0.000 2.628 155 V HA 0.747 4.867 4.120 0.000 0.000 0.306 155 V C -0.215 175.905 176.094 0.043 0.000 1.045 155 V CA -0.501 61.852 62.300 0.089 0.000 0.905 155 V CB 1.815 33.711 31.823 0.120 0.000 0.997 155 V HN 0.951 nan 8.190 nan 0.000 0.436 156 M N 2.048 121.667 119.600 0.031 0.000 2.490 156 M HA 0.790 5.270 4.480 0.000 0.000 0.286 156 M C -0.326 175.983 176.300 0.015 0.000 1.185 156 M CA -0.343 54.966 55.300 0.016 0.000 0.912 156 M CB 2.081 34.675 32.600 -0.009 0.000 1.744 156 M HN 1.275 nan 8.290 nan 0.000 0.494 157 G N 0.692 109.506 108.800 0.024 0.000 3.039 157 G HA2 0.440 4.400 3.960 0.000 0.000 0.686 157 G HA3 0.440 4.400 3.960 0.000 0.000 0.686 157 G C 0.133 175.051 174.900 0.030 0.000 1.066 157 G CA 0.033 45.150 45.100 0.028 0.000 0.774 157 G HN 2.648 nan 8.290 nan 0.000 0.591 158 G N 0.675 109.494 108.800 0.032 0.000 2.569 158 G HA2 0.188 4.148 3.960 0.000 0.000 0.259 158 G HA3 0.188 4.148 3.960 0.000 0.000 0.259 158 G C 0.420 175.337 174.900 0.028 0.000 1.263 158 G CA 0.662 45.779 45.100 0.028 0.000 0.928 158 G HN 2.254 nan 8.290 nan 0.000 0.572 159 T N 1.106 115.675 114.554 0.025 0.000 2.727 159 T HA 0.455 4.805 4.350 0.000 0.000 0.295 159 T C 1.810 176.526 174.700 0.027 0.000 0.915 159 T CA 0.809 62.923 62.100 0.025 0.000 1.066 159 T CB 0.933 69.813 68.868 0.020 0.000 0.891 159 T HN 1.204 nan 8.240 nan 0.000 0.516 160 T N 0.998 115.571 114.554 0.032 0.000 2.937 160 T HA -0.041 4.309 4.350 0.000 0.000 0.260 160 T C 1.614 176.339 174.700 0.040 0.000 1.051 160 T CA 0.321 62.444 62.100 0.039 0.000 1.141 160 T CB -0.153 68.742 68.868 0.045 0.000 0.879 160 T HN 0.403 nan 8.240 nan 0.000 0.459 161 E N 2.700 122.921 120.200 0.036 0.000 2.082 161 E HA -0.119 4.231 4.350 0.000 0.000 0.215 161 E C -0.256 176.362 176.600 0.029 0.000 1.048 161 E CA 2.258 58.679 56.400 0.035 0.000 0.869 161 E CB -1.539 28.177 29.700 0.027 0.000 0.773 161 E HN 0.481 nan 8.360 nan 0.000 0.466 162 P HA -0.120 nan 4.420 nan 0.000 0.217 162 P C 1.376 178.678 177.300 0.004 0.000 1.150 162 P CA 1.379 64.485 63.100 0.010 0.000 0.832 162 P CB -0.017 31.688 31.700 0.008 0.000 0.787 163 I N -0.192 120.383 120.570 0.009 0.000 2.286 163 I HA -0.142 4.028 4.170 0.000 0.000 0.245 163 I C 2.605 178.717 176.117 -0.009 0.000 1.104 163 I CA 1.355 62.654 61.300 -0.002 0.000 1.397 163 I CB -0.854 37.152 38.000 0.010 0.000 1.072 163 I HN -0.106 nan 8.210 nan 0.000 0.417 164 A N 0.604 123.448 122.820 0.039 0.000 1.929 164 A HA -0.200 4.120 4.320 0.000 0.000 0.216 164 A C 2.166 179.791 177.584 0.069 0.000 1.176 164 A CA 1.647 53.748 52.037 0.106 0.000 0.628 164 A CB -0.901 18.201 19.000 0.171 0.000 0.816 164 A HN 0.500 nan 8.150 nan 0.000 0.444 165 N N 0.275 118.999 118.700 0.040 0.000 2.084 165 N HA -0.154 4.586 4.740 0.000 0.000 0.190 165 N C 1.987 177.487 175.510 -0.018 0.000 1.030 165 N CA 1.225 54.291 53.050 0.027 0.000 0.849 165 N CB -0.200 38.300 38.487 0.022 0.000 1.012 165 N HN 0.364 nan 8.380 nan 0.000 0.423 166 A N 1.488 124.283 122.820 -0.042 0.000 1.948 166 A HA -0.145 4.175 4.320 0.000 0.000 0.220 166 A C 2.257 179.765 177.584 -0.127 0.000 1.177 166 A CA 1.114 53.111 52.037 -0.068 0.000 0.636 166 A CB -0.717 18.245 19.000 -0.062 0.000 0.815 166 A HN 0.357 nan 8.150 nan 0.000 0.449 167 L N -0.987 120.095 121.223 -0.235 0.000 2.109 167 L HA -0.122 4.218 4.340 0.000 0.000 0.207 167 L C 2.367 178.995 176.870 -0.405 0.000 1.086 167 L CA 1.158 55.703 54.840 -0.490 0.000 0.760 167 L CB -0.349 41.069 42.059 -1.069 0.000 0.910 167 L HN 0.321 nan 8.230 nan 0.000 0.437 168 K N -0.012 120.295 120.400 -0.155 0.000 2.366 168 K HA -0.226 4.094 4.320 0.000 0.000 0.202 168 K C 1.452 178.080 176.600 0.048 0.000 1.045 168 K CA 1.404 57.744 56.287 0.087 0.000 0.934 168 K CB 0.032 32.611 32.500 0.131 0.000 0.746 168 K HN 0.505 nan 8.250 nan 0.000 0.470 169 E N -0.944 119.247 120.200 -0.016 0.000 2.378 169 E HA -0.037 4.313 4.350 0.000 0.000 0.200 169 E C 1.774 178.355 176.600 -0.032 0.000 0.882 169 E CA 0.480 56.873 56.400 -0.012 0.000 1.061 169 E CB 0.290 29.980 29.700 -0.018 0.000 1.049 169 E HN 0.167 nan 8.360 nan 0.000 0.494 170 S N 0.538 116.201 115.700 -0.061 0.000 2.515 170 S HA -0.129 4.341 4.470 0.000 0.000 0.231 170 S C 0.707 175.267 174.600 -0.066 0.000 0.987 170 S CA -0.042 58.116 58.200 -0.069 0.000 0.936 170 S CB -0.440 62.713 63.200 -0.078 0.000 0.766 170 S HN 0.298 nan 8.310 nan 0.000 0.528 171 Y N 3.434 123.619 120.300 -0.192 0.000 2.754 171 Y HA 0.400 4.950 4.550 -0.000 0.000 0.349 171 Y C 0.290 176.125 175.900 -0.108 0.000 1.179 171 Y CA -1.027 56.969 58.100 -0.174 0.000 1.538 171 Y CB -0.543 37.793 38.460 -0.208 0.000 1.200 171 Y HN 0.306 nan 8.280 nan 0.000 0.522 172 A N 7.138 129.637 122.820 -0.535 0.000 2.343 172 A HA 0.178 4.498 4.320 0.000 0.000 0.305 172 A C 1.474 178.564 177.584 -0.822 0.000 1.308 172 A CA -0.392 51.330 52.037 -0.524 0.000 0.949 172 A CB -0.034 18.814 19.000 -0.254 0.000 1.148 172 A HN 0.932 nan 8.150 nan 0.000 0.545 173 E N 2.318 122.000 120.200 -0.863 0.000 2.132 173 E HA -0.263 4.087 4.350 0.000 0.000 0.218 173 E C 0.305 176.749 176.600 -0.259 0.000 1.058 173 E CA 2.027 58.050 56.400 -0.630 0.000 0.882 173 E CB 0.123 29.678 29.700 -0.241 0.000 0.774 173 E HN 0.780 nan 8.360 nan 0.000 0.467 174 N N -0.423 118.178 118.700 -0.166 0.000 2.699 174 N HA 0.258 4.997 4.740 0.000 0.000 0.317 174 N C -0.904 174.592 175.510 -0.024 0.000 1.661 174 N CA 0.364 53.383 53.050 -0.051 0.000 0.979 174 N CB 0.609 39.078 38.487 -0.031 0.000 1.329 174 N HN 0.231 nan 8.380 nan 0.000 0.497 175 A N -0.082 122.721 122.820 -0.028 0.000 2.433 175 A HA 0.351 4.671 4.320 0.000 0.000 0.250 175 A C 0.760 178.400 177.584 0.093 0.000 1.113 175 A CA -0.139 51.897 52.037 -0.002 0.000 0.794 175 A CB -0.054 18.926 19.000 -0.034 0.000 1.067 175 A HN 0.455 nan 8.150 nan 0.000 0.510 176 S N -1.147 114.574 115.700 0.035 0.000 2.693 176 S HA 0.339 4.809 4.470 0.000 0.000 0.276 176 S C 1.072 175.620 174.600 -0.087 0.000 1.192 176 S CA -0.141 58.088 58.200 0.049 0.000 0.994 176 S CB 0.745 63.947 63.200 0.004 0.000 1.012 176 S HN 1.155 nan 8.310 nan 0.000 0.550 177 L N 2.792 123.938 121.223 -0.128 0.000 2.012 177 L HA -0.001 4.339 4.340 0.000 0.000 0.210 177 L C 2.700 179.399 176.870 -0.284 0.000 1.073 177 L CA 2.861 57.446 54.840 -0.424 0.000 0.748 177 L CB -1.548 40.402 42.059 -0.180 0.000 0.891 177 L HN 1.003 nan 8.230 nan 0.000 0.431 178 T N -2.210 112.258 114.554 -0.143 0.000 2.951 178 T HA -0.112 4.238 4.350 0.000 0.000 0.268 178 T C 1.403 176.043 174.700 -0.101 0.000 1.073 178 T CA 1.541 63.578 62.100 -0.105 0.000 1.134 178 T CB -0.272 68.558 68.868 -0.062 0.000 0.884 178 T HN 0.461 nan 8.240 nan 0.000 0.479 179 D N 0.950 121.290 120.400 -0.100 0.000 2.120 179 D HA 0.193 4.833 4.640 0.000 0.000 0.202 179 D C 2.422 178.661 176.300 -0.102 0.000 0.972 179 D CA 1.199 55.148 54.000 -0.085 0.000 0.837 179 D CB -0.350 40.411 40.800 -0.065 0.000 0.989 179 D HN 0.463 nan 8.370 nan 0.000 0.469 180 A N 0.434 123.170 122.820 -0.141 0.000 1.930 180 A HA -0.099 4.221 4.320 0.000 0.000 0.217 180 A C 1.989 179.492 177.584 -0.135 0.000 1.175 180 A CA 0.841 52.798 52.037 -0.133 0.000 0.627 180 A CB -0.634 18.258 19.000 -0.179 0.000 0.815 180 A HN 0.241 nan 8.150 nan 0.000 0.443 181 L N 0.199 121.321 121.223 -0.169 0.000 2.046 181 L HA -0.112 4.228 4.340 0.000 0.000 0.208 181 L C 2.390 179.211 176.870 -0.082 0.000 1.077 181 L CA 2.488 57.254 54.840 -0.123 0.000 0.747 181 L CB -0.816 41.167 42.059 -0.127 0.000 0.896 181 L HN 0.513 nan 8.230 nan 0.000 0.432 182 R N -0.458 119.995 120.500 -0.079 0.000 2.080 182 R HA -0.176 4.164 4.340 0.000 0.000 0.236 182 R C 2.195 178.460 176.300 -0.058 0.000 1.137 182 R CA 2.101 58.165 56.100 -0.061 0.000 0.943 182 R CB -0.358 29.907 30.300 -0.058 0.000 0.846 182 R HN 0.349 nan 8.270 nan 0.000 0.431 183 I N 1.394 121.925 120.570 -0.065 0.000 2.151 183 I HA -0.279 3.891 4.170 0.000 0.000 0.243 183 I C 2.520 178.597 176.117 -0.066 0.000 1.080 183 I CA 1.745 63.006 61.300 -0.065 0.000 1.339 183 I CB -1.679 36.282 38.000 -0.064 0.000 1.039 183 I HN 0.432 nan 8.210 nan 0.000 0.409 184 A N 0.696 123.479 122.820 -0.061 0.000 1.828 184 A HA -0.149 4.171 4.320 0.000 0.000 0.215 184 A C 2.486 180.044 177.584 -0.043 0.000 1.203 184 A CA 2.104 54.109 52.037 -0.054 0.000 0.614 184 A CB -1.182 17.792 19.000 -0.044 0.000 0.844 184 A HN 0.216 nan 8.150 nan 0.000 0.445 185 V N 0.182 120.074 119.914 -0.036 0.000 2.453 185 V HA -0.285 3.835 4.120 0.000 0.000 0.252 185 V C 2.969 179.046 176.094 -0.027 0.000 1.068 185 V CA 2.017 64.302 62.300 -0.026 0.000 1.070 185 V CB -1.409 30.400 31.823 -0.023 0.000 0.664 185 V HN 0.649 nan 8.190 nan 0.000 0.461 186 A N 0.166 122.965 122.820 -0.035 0.000 1.855 186 A HA -0.069 4.251 4.320 0.000 0.000 0.215 186 A C 2.461 180.023 177.584 -0.037 0.000 1.191 186 A CA 1.916 53.933 52.037 -0.035 0.000 0.613 186 A CB -0.916 18.061 19.000 -0.040 0.000 0.829 186 A HN 0.577 nan 8.150 nan 0.000 0.442 187 A N -0.688 122.101 122.820 -0.050 0.000 2.024 187 A HA -0.075 4.245 4.320 0.000 0.000 0.220 187 A C 2.196 179.757 177.584 -0.039 0.000 1.164 187 A CA 1.581 53.583 52.037 -0.058 0.000 0.643 187 A CB -0.575 18.366 19.000 -0.097 0.000 0.806 187 A HN 0.550 nan 8.150 nan 0.000 0.451 188 L N -0.999 120.206 121.223 -0.029 0.000 2.027 188 L HA -0.118 4.222 4.340 0.000 0.000 0.206 188 L C 2.702 179.567 176.870 -0.009 0.000 1.074 188 L CA 1.254 56.086 54.840 -0.013 0.000 0.745 188 L CB -0.263 41.792 42.059 -0.007 0.000 0.898 188 L HN 0.307 nan 8.230 nan 0.000 0.433 189 R N -0.549 119.944 120.500 -0.012 0.000 2.200 189 R HA -0.175 4.165 4.340 0.000 0.000 0.234 189 R C 2.173 178.468 176.300 -0.008 0.000 1.127 189 R CA 1.002 57.096 56.100 -0.009 0.000 0.989 189 R CB -0.418 29.875 30.300 -0.011 0.000 0.869 189 R HN 0.492 nan 8.270 nan 0.000 0.459 190 A N 0.620 123.433 122.820 -0.012 0.000 1.940 190 A HA -0.074 4.246 4.320 0.000 0.000 0.219 190 A C 1.587 179.169 177.584 -0.004 0.000 1.176 190 A CA 1.568 53.599 52.037 -0.011 0.000 0.631 190 A CB -0.341 18.649 19.000 -0.017 0.000 0.814 190 A HN 0.375 nan 8.150 nan 0.000 0.446 191 G N -0.321 108.478 108.800 -0.001 0.000 3.714 191 G HA2 0.464 4.424 3.960 0.000 0.000 0.276 191 G HA3 0.464 4.424 3.960 0.000 0.000 0.276 191 G C -0.178 174.725 174.900 0.006 0.000 1.058 191 G CA 0.688 45.791 45.100 0.005 0.000 1.700 191 G HN 0.623 nan 8.290 nan 0.000 0.605 204 G N 1.037 109.837 108.800 0.000 0.000 2.273 204 G HA2 -0.124 3.836 3.960 0.000 0.000 0.280 204 G HA3 -0.124 3.836 3.960 0.000 0.000 0.280 204 G C 0.041 174.939 174.900 -0.002 0.000 1.047 204 G CA 0.332 45.431 45.100 -0.001 0.000 0.869 204 G HN 0.699 nan 8.290 nan 0.000 0.502 205 V N -0.315 119.599 119.914 0.000 0.000 3.403 205 V HA 0.628 4.748 4.120 0.000 0.000 0.305 205 V C 1.900 177.995 176.094 0.001 0.000 1.060 205 V CA 0.214 62.514 62.300 -0.001 0.000 1.053 205 V CB 1.269 33.092 31.823 -0.000 0.000 1.198 205 V HN 1.030 nan 8.190 nan 0.000 0.447 206 A N 0.576 123.396 122.820 0.001 0.000 2.207 206 A HA 0.055 4.375 4.320 0.000 0.000 0.205 206 A C 1.222 178.810 177.584 0.007 0.000 1.310 206 A CA 0.892 52.931 52.037 0.002 0.000 0.926 206 A CB -0.563 18.438 19.000 0.001 0.000 0.778 206 A HN 0.548 nan 8.150 nan 0.000 0.497 207 S N -0.064 115.640 115.700 0.008 0.000 2.497 207 S HA 0.559 5.029 4.470 0.000 0.000 0.176 207 S C -0.369 174.240 174.600 0.015 0.000 1.445 207 S CA -0.516 57.690 58.200 0.011 0.000 1.092 207 S CB -0.981 62.224 63.200 0.008 0.000 1.216 207 S HN 0.598 nan 8.310 nan 0.000 0.486 208 L N -0.636 120.599 121.223 0.020 0.000 2.741 208 L HA 0.734 5.074 4.340 0.000 0.000 0.256 208 L C -0.866 176.027 176.870 0.038 0.000 1.084 208 L CA -0.920 53.937 54.840 0.028 0.000 1.021 208 L CB 0.813 42.888 42.059 0.025 0.000 1.588 208 L HN 0.052 nan 8.230 nan 0.000 0.368 209 E N 0.166 120.395 120.200 0.049 0.000 2.191 209 E HA 0.725 5.075 4.350 0.000 0.000 0.263 209 E C -1.886 174.757 176.600 0.072 0.000 0.881 209 E CA -0.599 55.840 56.400 0.065 0.000 0.757 209 E CB 2.253 32.003 29.700 0.082 0.000 1.147 209 E HN 0.512 nan 8.360 nan 0.000 0.414 210 V N 2.188 122.141 119.914 0.065 0.000 2.686 210 V HA 0.840 4.960 4.120 0.000 0.000 0.306 210 V C -0.636 175.486 176.094 0.046 0.000 1.065 210 V CA -0.592 61.746 62.300 0.062 0.000 0.894 210 V CB 1.591 33.429 31.823 0.025 0.000 1.004 210 V HN 0.783 nan 8.190 nan 0.000 0.424 211 A N 3.521 126.384 122.820 0.072 0.000 2.609 211 A HA 0.994 5.314 4.320 0.000 0.000 0.291 211 A C -1.089 176.519 177.584 0.041 0.000 1.096 211 A CA -0.357 51.646 52.037 -0.056 0.000 0.684 211 A CB 2.231 21.112 19.000 -0.198 0.000 1.282 211 A HN 1.796 nan 8.150 nan 0.000 0.412 212 V N -1.621 118.233 119.914 -0.099 0.000 3.040 212 V HA 0.822 4.941 4.120 0.000 0.000 0.312 212 V C -1.167 174.975 176.094 0.080 0.000 1.115 212 V CA -0.888 61.457 62.300 0.076 0.000 0.998 212 V CB 1.686 33.585 31.823 0.125 0.000 1.042 212 V HN 0.750 nan 8.190 nan 0.000 0.433 213 L N 2.860 124.212 121.223 0.216 0.000 2.352 213 L HA 0.442 4.782 4.340 0.000 0.000 0.272 213 L C 0.087 177.034 176.870 0.129 0.000 1.109 213 L CA 0.354 55.332 54.840 0.230 0.000 0.952 213 L CB -0.133 42.096 42.059 0.283 0.000 1.314 213 L HN 0.890 nan 8.230 nan 0.000 0.427 214 D N 2.141 122.612 120.400 0.118 0.000 2.367 214 D HA 0.155 4.795 4.640 0.000 0.000 0.255 214 D C 1.357 177.711 176.300 0.090 0.000 1.300 214 D CA 0.327 54.383 54.000 0.093 0.000 0.959 214 D CB 1.122 41.979 40.800 0.095 0.000 1.064 214 D HN 0.534 nan 8.370 nan 0.000 0.509 215 A N 4.216 127.061 122.820 0.042 0.000 2.084 215 A HA -0.264 4.056 4.320 0.000 0.000 0.221 215 A C 2.002 179.657 177.584 0.118 0.000 1.161 215 A CA 1.311 53.382 52.037 0.057 0.000 0.653 215 A CB -0.433 18.557 19.000 -0.017 0.000 0.802 215 A HN 0.602 nan 8.150 nan 0.000 0.457 216 N N -0.469 118.303 118.700 0.120 0.000 2.446 216 N HA -0.037 4.703 4.740 0.000 0.000 0.179 216 N C 0.614 176.295 175.510 0.285 0.000 1.054 216 N CA 0.104 53.269 53.050 0.193 0.000 0.905 216 N CB -0.105 38.460 38.487 0.129 0.000 0.973 216 N HN 0.237 nan 8.380 nan 0.000 0.448 217 R N 0.834 121.446 120.500 0.185 0.000 2.679 217 R HA 0.036 4.376 4.340 0.000 0.000 0.268 217 R C -1.519 174.816 176.300 0.057 0.000 1.044 217 R CA -1.036 55.127 56.100 0.105 0.000 1.105 217 R CB -0.142 30.215 30.300 0.095 0.000 0.989 217 R HN 0.199 nan 8.270 nan 0.000 0.447 218 P HA -0.044 nan 4.420 nan 0.000 0.212 218 P C 0.937 178.182 177.300 -0.092 0.000 1.180 218 P CA 1.184 64.059 63.100 -0.374 0.000 0.902 218 P CB 0.320 31.810 31.700 -0.350 0.000 0.778 219 R N -1.356 119.124 120.500 -0.034 0.000 2.006 219 R HA 0.227 4.567 4.340 0.000 0.000 0.181 219 R C 0.575 176.912 176.300 0.061 0.000 1.617 219 R CA -0.116 55.997 56.100 0.020 0.000 1.276 219 R CB 0.334 30.626 30.300 -0.014 0.000 1.107 219 R HN -0.139 nan 8.270 nan 0.000 0.474 220 R N 1.600 122.125 120.500 0.042 0.000 2.309 220 R HA 0.148 4.488 4.340 0.000 0.000 0.331 220 R C -0.165 176.217 176.300 0.138 0.000 1.116 220 R CA 0.149 56.293 56.100 0.073 0.000 0.970 220 R CB 1.125 31.457 30.300 0.053 0.000 1.024 220 R HN 0.376 nan 8.270 nan 0.000 0.472 221 A N 3.872 126.798 122.820 0.177 0.000 2.281 221 A HA 0.007 4.327 4.320 0.000 0.000 0.231 221 A C -0.041 177.708 177.584 0.274 0.000 1.317 221 A CA 0.086 52.243 52.037 0.200 0.000 0.959 221 A CB -0.316 18.800 19.000 0.194 0.000 0.900 221 A HN 0.569 nan 8.150 nan 0.000 0.497 222 F N -0.233 119.781 119.950 0.106 0.000 2.492 222 F HA 0.708 5.235 4.527 -0.000 0.000 0.327 222 F C 0.235 176.098 175.800 0.106 0.000 1.079 222 F CA -1.073 57.002 58.000 0.124 0.000 0.967 222 F CB 1.219 40.285 39.000 0.110 0.000 1.169 222 F HN 0.095 nan 8.300 nan 0.000 0.472 223 R N 4.824 125.006 120.500 -0.530 0.000 2.523 223 R HA 0.317 4.657 4.340 0.000 0.000 0.278 223 R C -1.373 174.630 176.300 -0.494 0.000 1.150 223 R CA -0.767 55.141 56.100 -0.320 0.000 0.987 223 R CB 1.529 31.763 30.300 -0.110 0.000 1.232 223 R HN 0.787 nan 8.270 nan 0.000 0.424 224 R N 3.647 123.985 120.500 -0.270 0.000 2.390 224 R HA 0.305 4.645 4.340 0.000 0.000 0.291 224 R C -0.099 176.160 176.300 -0.067 0.000 1.070 224 R CA -0.544 55.471 56.100 -0.143 0.000 1.014 224 R CB 0.782 31.095 30.300 0.021 0.000 1.007 224 R HN 0.311 nan 8.270 nan 0.000 0.466 225 I N 1.974 122.517 120.570 -0.046 0.000 2.297 225 I HA 0.005 4.175 4.170 0.000 0.000 0.291 225 I C 1.252 177.368 176.117 -0.001 0.000 1.033 225 I CA 0.356 61.644 61.300 -0.022 0.000 1.253 225 I CB 1.507 39.492 38.000 -0.025 0.000 1.396 225 I HN 0.655 nan 8.210 nan 0.000 0.476 226 T N 3.746 118.303 114.554 0.005 0.000 3.141 226 T HA 0.164 4.514 4.350 0.000 0.000 0.391 226 T C 1.437 176.143 174.700 0.010 0.000 1.170 226 T CA 0.575 62.682 62.100 0.013 0.000 1.054 226 T CB 0.358 69.235 68.868 0.015 0.000 1.487 226 T HN 0.682 nan 8.240 nan 0.000 0.530 227 G N 0.038 108.844 108.800 0.011 0.000 2.473 227 G HA2 -0.066 3.894 3.960 0.000 0.000 0.212 227 G HA3 -0.066 3.894 3.960 0.000 0.000 0.212 227 G C 2.000 176.902 174.900 0.004 0.000 1.211 227 G CA 1.001 46.105 45.100 0.008 0.000 0.813 227 G HN 0.804 nan 8.290 nan 0.000 0.541 228 S N 1.750 117.452 115.700 0.004 0.000 2.348 228 S HA 0.015 4.485 4.470 0.000 0.000 0.221 228 S C 2.654 177.253 174.600 -0.001 0.000 1.033 228 S CA 1.694 59.895 58.200 0.002 0.000 1.010 228 S CB -0.836 62.366 63.200 0.003 0.000 0.891 228 S HN 0.620 nan 8.310 nan 0.000 0.442 229 A N 1.817 124.637 122.820 -0.000 0.000 1.978 229 A HA 0.030 4.350 4.320 0.000 0.000 0.220 229 A C 2.257 179.836 177.584 -0.008 0.000 1.170 229 A CA 1.524 53.559 52.037 -0.003 0.000 0.636 229 A CB -0.876 18.123 19.000 -0.001 0.000 0.810 229 A HN 0.575 nan 8.150 nan 0.000 0.448 230 L N -0.844 120.374 121.223 -0.008 0.000 2.027 230 L HA -0.225 4.115 4.340 0.000 0.000 0.206 230 L C 2.664 179.525 176.870 -0.015 0.000 1.074 230 L CA 1.718 56.551 54.840 -0.012 0.000 0.745 230 L CB -0.427 41.628 42.059 -0.007 0.000 0.898 230 L HN 0.387 nan 8.230 nan 0.000 0.433 231 Q N 0.249 120.043 119.800 -0.010 0.000 2.133 231 Q HA -0.239 4.101 4.340 0.000 0.000 0.208 231 Q C 1.846 177.838 176.000 -0.014 0.000 0.991 231 Q CA 1.848 57.644 55.803 -0.010 0.000 0.867 231 Q CB -0.539 28.195 28.738 -0.007 0.000 0.911 231 Q HN 0.687 nan 8.270 nan 0.000 0.417 232 A N -0.341 122.471 122.820 -0.013 0.000 2.359 232 A HA 0.192 4.512 4.320 0.000 0.000 0.240 232 A C 1.249 178.820 177.584 -0.021 0.000 1.306 232 A CA 0.178 52.206 52.037 -0.015 0.000 0.898 232 A CB -0.071 18.922 19.000 -0.011 0.000 0.956 232 A HN 0.187 nan 8.150 nan 0.000 0.497 233 L N -1.865 119.342 121.223 -0.026 0.000 2.803 233 L HA 0.331 4.671 4.340 0.000 0.000 0.246 233 L C 0.417 177.264 176.870 -0.040 0.000 1.100 233 L CA 0.194 55.011 54.840 -0.038 0.000 0.919 233 L CB -0.090 41.939 42.059 -0.049 0.000 1.285 233 L HN 0.340 nan 8.230 nan 0.000 0.522 234 L N 0.176 121.381 121.223 -0.031 0.000 2.483 234 L HA 0.136 4.476 4.340 0.000 0.000 0.276 234 L C 0.184 177.037 176.870 -0.028 0.000 1.213 234 L CA 0.389 55.212 54.840 -0.029 0.000 0.843 234 L CB 0.886 42.932 42.059 -0.021 0.000 1.107 234 L HN -0.163 nan 8.230 nan 0.000 0.487 235 V N 4.173 124.070 119.914 -0.029 0.000 2.498 235 V HA 0.176 4.296 4.120 0.000 0.000 0.279 235 V C -0.178 175.903 176.094 -0.022 0.000 1.048 235 V CA -0.646 61.638 62.300 -0.028 0.000 0.967 235 V CB 1.236 33.040 31.823 -0.032 0.000 0.988 235 V HN 0.889 nan 8.190 nan 0.000 0.473 236 D N 4.444 124.832 120.400 -0.020 0.000 2.417 236 D HA 0.261 4.901 4.640 0.000 0.000 0.250 236 D C 0.222 176.512 176.300 -0.016 0.000 1.166 236 D CA 0.373 54.363 54.000 -0.017 0.000 0.881 236 D CB 0.883 41.673 40.800 -0.016 0.000 1.164 236 D HN 0.839 nan 8.370 nan 0.000 0.467 237 Q N 0.000 119.792 119.800 -0.014 0.000 2.315 237 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 237 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 237 Q CB 0.000 28.732 28.738 -0.011 0.000 1.108 237 Q HN 0.000 nan 8.270 nan 0.000 0.481