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 2fhg_1_S 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 -0.242 nan 4.420 nan 0.000 0.219 9 P C 1.480 178.788 177.300 0.012 0.000 1.153 9 P CA 1.847 64.949 63.100 0.003 0.000 0.865 9 P CB 0.198 31.901 31.700 0.005 0.000 0.788 10 E N -0.800 119.411 120.200 0.018 0.000 2.016 10 E HA -0.215 4.135 4.350 -0.001 0.000 0.190 10 E C 2.227 178.846 176.600 0.032 0.000 0.985 10 E CA 0.797 57.213 56.400 0.028 0.000 0.802 10 E CB -0.382 29.333 29.700 0.025 0.000 0.762 10 E HN 0.153 nan 8.360 nan 0.000 0.448 11 Q N -0.014 119.800 119.800 0.023 0.000 2.124 11 Q HA -0.189 4.151 4.340 -0.001 0.000 0.202 11 Q C 2.062 178.073 176.000 0.019 0.000 0.977 11 Q CA 1.233 57.050 55.803 0.023 0.000 0.850 11 Q CB -0.133 28.614 28.738 0.015 0.000 0.901 11 Q HN 0.357 nan 8.270 nan 0.000 0.429 12 A N 0.950 123.774 122.820 0.007 0.000 1.873 12 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 12 A C 2.015 179.590 177.584 -0.015 0.000 1.193 12 A CA 1.837 53.868 52.037 -0.011 0.000 0.629 12 A CB -0.563 18.423 19.000 -0.023 0.000 0.826 12 A HN 0.369 nan 8.150 nan 0.000 0.447 13 M N -1.038 118.566 119.600 0.007 0.000 2.213 13 M HA -0.115 4.365 4.480 -0.001 0.000 0.263 13 M C 2.159 178.536 176.300 0.128 0.000 1.062 13 M CA 1.679 57.005 55.300 0.044 0.000 1.105 13 M CB -1.250 31.417 32.600 0.112 0.000 1.385 13 M HN 0.591 nan 8.290 nan 0.000 0.417 14 R N 0.487 121.047 120.500 0.100 0.000 2.081 14 R HA -0.138 4.202 4.340 -0.001 0.000 0.235 14 R C 1.976 178.331 176.300 0.092 0.000 1.131 14 R CA 1.443 57.608 56.100 0.108 0.000 0.960 14 R CB -0.024 30.319 30.300 0.071 0.000 0.856 14 R HN 0.427 nan 8.270 nan 0.000 0.436 15 E N -0.123 120.107 120.200 0.049 0.000 2.085 15 E HA -0.216 4.134 4.350 -0.001 0.000 0.194 15 E C 2.138 178.753 176.600 0.025 0.000 0.994 15 E CA 1.075 57.490 56.400 0.026 0.000 0.801 15 E CB 0.026 29.728 29.700 0.002 0.000 0.743 15 E HN 0.303 nan 8.360 nan 0.000 0.453 16 R N 0.600 121.108 120.500 0.012 0.000 2.082 16 R HA -0.087 4.253 4.340 -0.001 0.000 0.234 16 R C 2.524 178.928 176.300 0.173 0.000 1.136 16 R CA 1.089 57.182 56.100 -0.012 0.000 0.935 16 R CB -1.179 28.929 30.300 -0.319 0.000 0.842 16 R HN 0.058 nan 8.270 nan 0.000 0.430 17 S N 1.410 117.340 115.700 0.384 0.000 2.380 17 S HA -0.208 4.262 4.470 -0.001 0.000 0.229 17 S C 1.778 176.399 174.600 0.035 0.000 1.050 17 S CA 1.460 59.895 58.200 0.392 0.000 1.100 17 S CB -0.262 63.183 63.200 0.408 0.000 0.984 17 S HN 0.319 nan 8.310 nan 0.000 0.434 18 E N 0.882 121.118 120.200 0.060 0.000 2.045 18 E HA -0.227 4.123 4.350 -0.001 0.000 0.212 18 E C 2.136 178.707 176.600 -0.049 0.000 1.039 18 E CA 1.411 57.814 56.400 0.005 0.000 0.860 18 E CB -0.783 28.930 29.700 0.022 0.000 0.776 18 E HN 0.460 nan 8.360 nan 0.000 0.467 19 L N 0.309 121.512 121.223 -0.034 0.000 2.021 19 L HA -0.304 4.035 4.340 -0.001 0.000 0.215 19 L C 2.354 179.170 176.870 -0.089 0.000 1.074 19 L CA 2.275 57.089 54.840 -0.043 0.000 0.760 19 L CB -0.347 41.698 42.059 -0.023 0.000 0.889 19 L HN 0.157 nan 8.230 nan 0.000 0.433 20 A N -0.340 122.378 122.820 -0.170 0.000 1.835 20 A HA -0.250 4.069 4.320 -0.001 0.000 0.215 20 A C 2.408 179.774 177.584 -0.363 0.000 1.199 20 A CA 1.663 53.514 52.037 -0.310 0.000 0.615 20 A CB -0.872 17.770 19.000 -0.596 0.000 0.838 20 A HN 0.480 nan 8.150 nan 0.000 0.444 21 R N 0.399 120.595 120.500 -0.507 0.000 2.153 21 R HA -0.210 4.130 4.340 -0.001 0.000 0.252 21 R C 1.962 178.209 176.300 -0.089 0.000 1.158 21 R CA 2.245 58.205 56.100 -0.234 0.000 0.975 21 R CB -0.472 29.770 30.300 -0.096 0.000 0.871 21 R HN 0.644 nan 8.270 nan 0.000 0.450 22 K N -1.146 119.207 120.400 -0.079 0.000 1.973 22 K HA -0.082 4.238 4.320 -0.001 0.000 0.212 22 K C 2.152 178.739 176.600 -0.022 0.000 1.047 22 K CA 1.394 57.661 56.287 -0.034 0.000 0.937 22 K CB -0.601 31.883 32.500 -0.026 0.000 0.721 22 K HN 0.354 nan 8.250 nan 0.000 0.440 23 G N 2.547 111.329 108.800 -0.030 0.000 2.556 23 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.220 23 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.220 23 G C 1.470 176.379 174.900 0.016 0.000 1.156 23 G CA 1.254 46.351 45.100 -0.005 0.000 0.766 23 G HN 0.110 nan 8.290 nan 0.000 0.583 24 I N 1.998 122.573 120.570 0.007 0.000 2.113 24 I HA -0.266 3.904 4.170 -0.001 0.000 0.242 24 I C 3.291 179.428 176.117 0.034 0.000 1.064 24 I CA 1.630 62.950 61.300 0.034 0.000 1.320 24 I CB -1.677 36.347 38.000 0.039 0.000 1.028 24 I HN 0.293 nan 8.210 nan 0.000 0.406 25 A N 2.029 124.863 122.820 0.022 0.000 1.865 25 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 25 A C 2.412 180.012 177.584 0.026 0.000 1.191 25 A CA 2.209 54.261 52.037 0.024 0.000 0.623 25 A CB -0.857 18.154 19.000 0.018 0.000 0.826 25 A HN 0.595 nan 8.150 nan 0.000 0.444 26 R N -0.258 120.256 120.500 0.024 0.000 2.341 26 R HA 0.234 4.574 4.340 -0.001 0.000 0.213 26 R C 0.825 177.147 176.300 0.037 0.000 1.082 26 R CA 0.740 56.856 56.100 0.026 0.000 1.017 26 R CB -0.581 29.731 30.300 0.020 0.000 0.860 26 R HN 0.409 nan 8.270 nan 0.000 0.473 27 A N 1.634 124.483 122.820 0.048 0.000 2.252 27 A HA 0.359 4.679 4.320 -0.001 0.000 0.305 27 A C -0.366 177.253 177.584 0.057 0.000 1.097 27 A CA -0.821 51.256 52.037 0.066 0.000 0.849 27 A CB 0.626 19.682 19.000 0.093 0.000 1.142 27 A HN 0.265 nan 8.150 nan 0.000 0.499 28 K N 0.273 120.713 120.400 0.067 0.000 2.156 28 K HA 0.320 4.640 4.320 -0.001 0.000 0.242 28 K C -0.249 176.376 176.600 0.041 0.000 1.033 28 K CA 0.005 56.325 56.287 0.054 0.000 0.878 28 K CB 0.183 32.722 32.500 0.065 0.000 1.057 28 K HN 0.523 nan 8.250 nan 0.000 0.505 29 S N 0.471 116.192 115.700 0.035 0.000 2.541 29 S HA 0.396 4.866 4.470 -0.001 0.000 0.283 29 S C -0.594 174.022 174.600 0.027 0.000 1.196 29 S CA -0.903 57.314 58.200 0.029 0.000 1.062 29 S CB 1.323 64.540 63.200 0.029 0.000 1.009 29 S HN 0.299 nan 8.310 nan 0.000 0.502 30 V N 3.208 123.133 119.914 0.019 0.000 2.686 30 V HA 0.616 4.736 4.120 -0.001 0.000 0.306 30 V C -0.814 175.307 176.094 0.044 0.000 1.065 30 V CA -0.610 61.704 62.300 0.024 0.000 0.894 30 V CB 1.939 33.746 31.823 -0.025 0.000 1.004 30 V HN 0.664 nan 8.190 nan 0.000 0.424 31 V N 2.830 122.787 119.914 0.072 0.000 2.760 31 V HA 0.939 5.059 4.120 -0.001 0.000 0.309 31 V C -0.142 176.005 176.094 0.089 0.000 1.077 31 V CA -0.401 61.947 62.300 0.080 0.000 0.910 31 V CB 2.066 33.929 31.823 0.066 0.000 1.008 31 V HN 1.097 nan 8.190 nan 0.000 0.424 32 A N 4.608 127.464 122.820 0.060 0.000 2.435 32 A HA 1.057 5.376 4.320 -0.001 0.000 0.304 32 A C -1.399 176.177 177.584 -0.013 0.000 1.064 32 A CA -0.527 51.466 52.037 -0.074 0.000 0.727 32 A CB 1.807 20.662 19.000 -0.241 0.000 1.284 32 A HN 1.282 nan 8.150 nan 0.000 0.415 33 L N -1.500 119.707 121.223 -0.027 0.000 2.479 33 L HA 0.958 5.298 4.340 -0.001 0.000 0.255 33 L C -0.143 176.818 176.870 0.151 0.000 1.026 33 L CA -0.993 53.922 54.840 0.125 0.000 0.842 33 L CB 1.141 43.330 42.059 0.216 0.000 1.444 33 L HN 1.031 nan 8.230 nan 0.000 0.409 34 A N 0.796 123.773 122.820 0.262 0.000 2.320 34 A HA 0.709 5.028 4.320 -0.001 0.000 0.287 34 A C -0.873 176.892 177.584 0.303 0.000 1.181 34 A CA -0.180 52.003 52.037 0.243 0.000 0.831 34 A CB -0.218 18.922 19.000 0.233 0.000 1.102 34 A HN 1.055 nan 8.150 nan 0.000 0.513 35 Y N 0.071 120.412 120.300 0.068 0.000 2.693 35 Y HA 0.662 5.211 4.550 -0.001 0.000 0.331 35 Y C 1.091 177.000 175.900 0.015 0.000 1.092 35 Y CA -0.432 57.678 58.100 0.016 0.000 1.131 35 Y CB 0.855 39.313 38.460 -0.003 0.000 1.318 35 Y HN 0.684 nan 8.280 nan 0.000 0.510 36 A N 1.092 123.873 122.820 -0.065 0.000 1.881 36 A HA -0.166 4.153 4.320 -0.001 0.000 0.219 36 A C 1.933 179.283 177.584 -0.390 0.000 1.215 36 A CA 2.703 54.649 52.037 -0.152 0.000 0.648 36 A CB -1.821 17.200 19.000 0.034 0.000 0.832 36 A HN 1.292 nan 8.150 nan 0.000 0.455 37 G N -2.759 105.553 108.800 -0.813 0.000 3.042 37 G HA2 0.458 4.417 3.960 -0.001 0.000 0.212 37 G HA3 0.458 4.417 3.960 -0.001 0.000 0.212 37 G C 0.722 175.264 174.900 -0.597 0.000 1.166 37 G CA 0.858 45.629 45.100 -0.549 0.000 0.767 37 G HN 1.536 nan 8.290 nan 0.000 0.546 38 G N -1.243 107.018 108.800 -0.899 0.000 2.350 38 G HA2 0.216 4.175 3.960 -0.001 0.000 0.085 38 G HA3 0.216 4.175 3.960 -0.001 0.000 0.085 38 G C -1.500 173.285 174.900 -0.192 0.000 1.159 38 G CA 0.074 44.962 45.100 -0.353 0.000 1.146 38 G HN 0.593 nan 8.290 nan 0.000 0.449 39 V N 0.994 120.950 119.914 0.071 0.000 2.656 39 V HA 0.715 4.834 4.120 -0.001 0.000 0.307 39 V C -0.598 175.567 176.094 0.119 0.000 1.051 39 V CA -0.562 61.785 62.300 0.079 0.000 0.893 39 V CB 1.569 33.329 31.823 -0.106 0.000 0.999 39 V HN 0.920 nan 8.190 nan 0.000 0.426 40 L N 4.743 125.989 121.223 0.039 0.000 2.282 40 L HA 0.679 5.019 4.340 -0.001 0.000 0.288 40 L C -1.246 175.497 176.870 -0.211 0.000 1.033 40 L CA 0.285 55.101 54.840 -0.040 0.000 0.807 40 L CB 0.888 42.897 42.059 -0.085 0.000 1.209 40 L HN 0.468 nan 8.230 nan 0.000 0.423 41 F N 5.099 125.124 119.950 0.125 0.000 2.388 41 F HA 0.641 5.168 4.527 -0.001 0.000 0.358 41 F C -0.297 175.546 175.800 0.071 0.000 1.122 41 F CA -0.541 57.525 58.000 0.110 0.000 1.056 41 F CB 1.778 40.879 39.000 0.167 0.000 1.155 41 F HN 0.131 nan 8.300 nan 0.000 0.461 42 V N 2.912 122.953 119.914 0.211 0.000 2.668 42 V HA 0.879 4.998 4.120 -0.001 0.000 0.304 42 V C -0.788 175.371 176.094 0.108 0.000 1.071 42 V CA -0.846 61.530 62.300 0.127 0.000 0.894 42 V CB 1.678 33.538 31.823 0.062 0.000 1.008 42 V HN 0.875 nan 8.190 nan 0.000 0.425 43 A N 3.536 126.411 122.820 0.092 0.000 2.520 43 A HA 0.783 5.103 4.320 -0.001 0.000 0.298 43 A C -0.536 177.085 177.584 0.061 0.000 1.051 43 A CA -0.757 51.322 52.037 0.069 0.000 0.690 43 A CB 1.402 20.441 19.000 0.064 0.000 1.281 43 A HN 0.968 nan 8.150 nan 0.000 0.402 44 E N 1.067 121.297 120.200 0.050 0.000 2.344 44 E HA 0.388 4.738 4.350 -0.001 0.000 0.270 44 E C -0.548 176.085 176.600 0.056 0.000 1.021 44 E CA -0.233 56.195 56.400 0.045 0.000 0.887 44 E CB 0.594 30.315 29.700 0.036 0.000 0.997 44 E HN 0.469 nan 8.360 nan 0.000 0.429 45 N N 3.947 122.679 118.700 0.053 0.000 2.655 45 N HA 0.152 4.892 4.740 -0.001 0.000 0.277 45 N C -2.328 173.206 175.510 0.041 0.000 1.177 45 N CA -1.667 51.419 53.050 0.060 0.000 0.882 45 N CB 1.654 40.191 38.487 0.084 0.000 1.481 45 N HN 0.208 nan 8.380 nan 0.000 0.547 46 P HA -0.051 nan 4.420 nan 0.000 0.217 46 P C 0.485 177.791 177.300 0.010 0.000 1.151 46 P CA 0.514 63.624 63.100 0.017 0.000 0.828 46 P CB 0.150 31.857 31.700 0.011 0.000 0.788 47 S N 0.283 115.985 115.700 0.004 0.000 2.566 47 S HA -0.014 4.455 4.470 -0.001 0.000 0.280 47 S C 1.512 176.114 174.600 0.003 0.000 1.343 47 S CA -0.194 57.998 58.200 -0.012 0.000 1.036 47 S CB 0.497 63.671 63.200 -0.044 0.000 0.866 47 S HN 0.176 nan 8.310 nan 0.000 0.526 48 R N 1.423 121.921 120.500 -0.004 0.000 2.206 48 R HA 0.183 4.523 4.340 -0.001 0.000 0.198 48 R C 1.767 178.077 176.300 0.016 0.000 0.986 48 R CA 0.878 56.983 56.100 0.008 0.000 1.029 48 R CB -0.321 29.980 30.300 0.002 0.000 0.966 48 R HN 0.600 nan 8.270 nan 0.000 0.487 49 S N 0.755 116.455 115.700 -0.000 0.000 2.599 49 S HA 0.261 4.730 4.470 -0.001 0.000 0.236 49 S C 0.709 175.321 174.600 0.020 0.000 1.077 49 S CA -0.583 57.623 58.200 0.010 0.000 0.906 49 S CB 0.019 63.212 63.200 -0.011 0.000 0.804 49 S HN 0.082 nan 8.310 nan 0.000 0.497 50 L N 2.933 124.123 121.223 -0.055 0.000 2.363 50 L HA 0.372 4.711 4.340 -0.001 0.000 0.286 50 L C -0.288 176.677 176.870 0.158 0.000 1.106 50 L CA -0.088 54.679 54.840 -0.122 0.000 0.859 50 L CB 0.038 41.764 42.059 -0.555 0.000 1.223 50 L HN 0.269 nan 8.230 nan 0.000 0.446 51 Q N 2.721 122.739 119.800 0.362 0.000 2.241 51 Q HA 0.261 4.600 4.340 -0.001 0.000 0.254 51 Q C 0.147 176.462 176.000 0.525 0.000 0.917 51 Q CA -0.476 55.541 55.803 0.358 0.000 0.919 51 Q CB 2.076 30.976 28.738 0.270 0.000 1.237 51 Q HN 0.432 nan 8.270 nan 0.000 0.434 52 K N 1.490 122.115 120.400 0.375 0.000 2.358 52 K HA 0.286 4.605 4.320 -0.001 0.000 0.197 52 K C -0.152 176.503 176.600 0.091 0.000 1.025 52 K CA 0.314 56.753 56.287 0.254 0.000 1.104 52 K CB 0.635 33.190 32.500 0.092 0.000 0.855 52 K HN 0.448 nan 8.250 nan 0.000 0.531 53 I N 0.059 120.723 120.570 0.156 0.000 2.582 53 I HA 0.226 4.396 4.170 -0.001 0.000 0.292 53 I C -0.709 175.511 176.117 0.171 0.000 1.066 53 I CA -0.712 60.625 61.300 0.062 0.000 1.053 53 I CB 2.270 40.297 38.000 0.045 0.000 1.241 53 I HN -0.168 nan 8.210 nan 0.000 0.421 54 S N 3.564 119.296 115.700 0.054 0.000 2.570 54 S HA 0.322 4.792 4.470 -0.001 0.000 0.270 54 S C -1.216 173.014 174.600 -0.617 0.000 1.149 54 S CA -0.670 57.495 58.200 -0.058 0.000 0.837 54 S CB 1.772 64.987 63.200 0.025 0.000 1.124 54 S HN 0.677 nan 8.310 nan 0.000 0.465 55 E N 1.944 121.593 120.200 -0.919 0.000 2.383 55 E HA 0.336 4.685 4.350 -0.001 0.000 0.264 55 E C 0.081 176.504 176.600 -0.296 0.000 1.050 55 E CA -0.204 55.662 56.400 -0.891 0.000 0.896 55 E CB 0.539 29.927 29.700 -0.519 0.000 0.982 55 E HN 0.616 nan 8.360 nan 0.000 0.424 56 L N 2.882 124.020 121.223 -0.142 0.000 2.670 56 L HA 0.280 4.620 4.340 -0.001 0.000 0.177 56 L C 0.004 176.963 176.870 0.148 0.000 1.181 56 L CA -0.175 54.686 54.840 0.035 0.000 0.856 56 L CB 0.245 42.384 42.059 0.133 0.000 1.205 56 L HN 0.561 nan 8.230 nan 0.000 0.506 57 Y N -0.021 120.268 120.300 -0.018 0.000 2.638 57 Y HA 0.183 4.733 4.550 -0.001 0.000 0.339 57 Y C 0.545 176.447 175.900 0.004 0.000 1.084 57 Y CA -1.184 56.912 58.100 -0.007 0.000 1.068 57 Y CB 1.182 39.645 38.460 0.003 0.000 1.294 57 Y HN 0.085 nan 8.280 nan 0.000 0.480 58 D N 0.624 120.805 120.400 -0.365 0.000 3.000 58 D HA -0.271 4.369 4.640 -0.001 0.000 0.196 58 D C 0.819 177.108 176.300 -0.018 0.000 1.110 58 D CA 2.110 55.984 54.000 -0.209 0.000 0.873 58 D CB 0.108 40.746 40.800 -0.270 0.000 0.948 58 D HN 0.408 nan 8.370 nan 0.000 0.496 59 R N -0.595 119.943 120.500 0.063 0.000 2.629 59 R HA 0.354 4.693 4.340 -0.001 0.000 0.386 59 R C -0.313 176.098 176.300 0.185 0.000 1.071 59 R CA -0.185 55.987 56.100 0.120 0.000 1.104 59 R CB 0.848 31.215 30.300 0.111 0.000 1.370 59 R HN 0.131 nan 8.270 nan 0.000 0.574 60 V N -0.247 119.775 119.914 0.180 0.000 2.623 60 V HA 0.815 4.934 4.120 -0.001 0.000 0.304 60 V C -0.692 175.483 176.094 0.134 0.000 1.054 60 V CA -0.675 61.747 62.300 0.203 0.000 0.882 60 V CB 1.935 33.894 31.823 0.227 0.000 1.002 60 V HN 0.335 nan 8.190 nan 0.000 0.424 61 G N 4.587 113.498 108.800 0.184 0.000 2.417 61 G HA2 0.680 4.639 3.960 -0.001 0.000 0.334 61 G HA3 0.680 4.639 3.960 -0.001 0.000 0.334 61 G C -1.636 173.263 174.900 -0.001 0.000 1.150 61 G CA -0.627 44.476 45.100 0.004 0.000 0.923 61 G HN 0.829 nan 8.290 nan 0.000 0.485 62 F N 1.531 121.244 119.950 -0.396 0.000 2.507 62 F HA 0.750 5.277 4.527 -0.001 0.000 0.325 62 F C -0.180 175.333 175.800 -0.479 0.000 1.116 62 F CA -0.915 56.909 58.000 -0.293 0.000 0.930 62 F CB 2.022 40.921 39.000 -0.169 0.000 1.146 62 F HN 0.705 nan 8.300 nan 0.000 0.447 63 A N 4.574 126.814 122.820 -0.965 0.000 2.427 63 A HA 0.939 5.258 4.320 -0.001 0.000 0.298 63 A C -1.712 175.333 177.584 -0.898 0.000 1.036 63 A CA -0.104 51.483 52.037 -0.749 0.000 0.701 63 A CB 1.110 19.914 19.000 -0.327 0.000 1.250 63 A HN 1.536 nan 8.150 nan 0.000 0.412 64 A N 0.749 123.063 122.820 -0.843 0.000 2.556 64 A HA 1.001 5.320 4.320 -0.001 0.000 0.294 64 A C -0.391 176.718 177.584 -0.792 0.000 1.091 64 A CA -0.032 51.523 52.037 -0.804 0.000 0.704 64 A CB 1.493 19.982 19.000 -0.852 0.000 1.300 64 A HN 2.532 nan 8.150 nan 0.000 0.406 65 A N -0.194 122.328 122.820 -0.497 0.000 2.401 65 A HA 1.018 5.338 4.320 -0.001 0.000 0.310 65 A C 0.304 177.854 177.584 -0.056 0.000 1.075 65 A CA 0.165 52.033 52.037 -0.281 0.000 0.746 65 A CB 1.363 20.299 19.000 -0.107 0.000 1.277 65 A HN 2.836 nan 8.150 nan 0.000 0.425 66 G N 0.400 109.303 108.800 0.171 0.000 2.260 66 G HA2 0.180 4.139 3.960 -0.001 0.000 0.250 66 G HA3 0.180 4.139 3.960 -0.001 0.000 0.250 66 G C -0.720 174.415 174.900 0.391 0.000 1.340 66 G CA -0.369 44.891 45.100 0.267 0.000 1.056 66 G HN 0.823 nan 8.290 nan 0.000 0.471 67 K N 0.619 121.174 120.400 0.259 0.000 2.378 67 K HA 0.388 4.708 4.320 -0.001 0.000 0.288 67 K C 1.208 177.804 176.600 -0.006 0.000 1.057 67 K CA -0.272 56.091 56.287 0.126 0.000 0.971 67 K CB 0.183 32.687 32.500 0.006 0.000 0.975 67 K HN 0.420 nan 8.250 nan 0.000 0.475 68 F N 5.645 125.455 119.950 -0.234 0.000 2.025 68 F HA -0.370 4.156 4.527 -0.002 0.000 0.297 68 F C 2.113 177.424 175.800 -0.815 0.000 1.132 68 F CA 2.436 59.953 58.000 -0.805 0.000 1.191 68 F CB -0.218 38.561 39.000 -0.368 0.000 0.963 68 F HN 0.783 nan 8.300 nan 0.000 0.481 69 N N 0.406 118.963 118.700 -0.238 0.000 2.334 69 N HA -0.247 4.492 4.740 -0.001 0.000 0.187 69 N C 1.310 176.616 175.510 -0.339 0.000 1.016 69 N CA 1.975 54.881 53.050 -0.240 0.000 0.879 69 N CB -0.736 37.714 38.487 -0.062 0.000 0.965 69 N HN 0.605 nan 8.380 nan 0.000 0.438 70 E N 0.021 119.990 120.200 -0.386 0.000 2.075 70 E HA -0.051 4.299 4.350 -0.001 0.000 0.190 70 E C 1.771 178.371 176.600 -0.000 0.000 0.969 70 E CA 0.938 57.137 56.400 -0.335 0.000 0.815 70 E CB -0.301 29.038 29.700 -0.601 0.000 0.776 70 E HN 0.571 nan 8.360 nan 0.000 0.457 71 F N 1.333 121.277 119.950 -0.010 0.000 2.367 71 F HA 0.085 4.611 4.527 -0.001 0.000 0.298 71 F C 1.635 177.394 175.800 -0.068 0.000 1.094 71 F CA 0.880 58.921 58.000 0.069 0.000 1.409 71 F CB -0.510 38.558 39.000 0.113 0.000 1.064 71 F HN -0.132 nan 8.300 nan 0.000 0.528 72 D N 0.621 120.627 120.400 -0.658 0.000 2.144 72 D HA -0.223 4.417 4.640 -0.001 0.000 0.200 72 D C 2.122 178.275 176.300 -0.244 0.000 0.978 72 D CA 1.311 54.979 54.000 -0.554 0.000 0.833 72 D CB -0.418 39.764 40.800 -1.030 0.000 0.961 72 D HN 0.264 nan 8.370 nan 0.000 0.470 73 N N 0.186 118.792 118.700 -0.157 0.000 2.025 73 N HA -0.157 4.582 4.740 -0.001 0.000 0.194 73 N C 2.081 177.617 175.510 0.044 0.000 1.044 73 N CA 1.161 54.203 53.050 -0.014 0.000 0.851 73 N CB -0.356 38.182 38.487 0.085 0.000 1.036 73 N HN 0.277 nan 8.380 nan 0.000 0.422 74 L N 1.002 122.314 121.223 0.149 0.000 2.043 74 L HA -0.162 4.177 4.340 -0.001 0.000 0.212 74 L C 2.859 179.820 176.870 0.153 0.000 1.075 74 L CA 1.127 56.121 54.840 0.258 0.000 0.752 74 L CB -0.486 41.810 42.059 0.395 0.000 0.891 74 L HN 0.256 nan 8.230 nan 0.000 0.432 75 R N 0.355 120.734 120.500 -0.203 0.000 2.096 75 R HA -0.209 4.130 4.340 -0.001 0.000 0.240 75 R C 2.509 178.633 176.300 -0.294 0.000 1.139 75 R CA 1.771 57.439 56.100 -0.720 0.000 0.952 75 R CB -0.102 29.716 30.300 -0.803 0.000 0.854 75 R HN 0.313 nan 8.270 nan 0.000 0.436 76 R N -0.791 119.618 120.500 -0.152 0.000 2.070 76 R HA -0.088 4.251 4.340 -0.001 0.000 0.232 76 R C 2.475 178.755 176.300 -0.032 0.000 1.138 76 R CA 1.415 57.469 56.100 -0.076 0.000 0.936 76 R CB -0.869 29.402 30.300 -0.047 0.000 0.839 76 R HN 0.415 nan 8.270 nan 0.000 0.429 77 G N 0.399 109.194 108.800 -0.008 0.000 2.547 77 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.221 77 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.221 77 G C 1.476 176.365 174.900 -0.018 0.000 1.140 77 G CA 1.297 46.394 45.100 -0.005 0.000 0.760 77 G HN 0.499 nan 8.290 nan 0.000 0.583 78 G N 1.101 109.889 108.800 -0.021 0.000 2.484 78 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.215 78 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.215 78 G C 1.776 176.710 174.900 0.056 0.000 1.219 78 G CA 0.908 46.001 45.100 -0.011 0.000 0.791 78 G HN 0.443 nan 8.290 nan 0.000 0.550 79 I N 0.195 120.777 120.570 0.020 0.000 2.194 79 I HA -0.248 3.922 4.170 -0.001 0.000 0.246 79 I C 3.033 179.167 176.117 0.028 0.000 1.093 79 I CA 1.120 62.437 61.300 0.028 0.000 1.355 79 I CB -0.313 37.683 38.000 -0.006 0.000 1.046 79 I HN 0.155 nan 8.210 nan 0.000 0.413 80 Q N 0.496 120.311 119.800 0.024 0.000 1.985 80 Q HA -0.259 4.081 4.340 -0.001 0.000 0.207 80 Q C 2.214 178.239 176.000 0.043 0.000 0.996 80 Q CA 2.157 57.978 55.803 0.030 0.000 0.851 80 Q CB -0.701 28.056 28.738 0.031 0.000 0.921 80 Q HN 0.498 nan 8.270 nan 0.000 0.418 81 F N 0.777 120.677 119.950 -0.084 0.000 2.069 81 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 81 F C 2.082 177.816 175.800 -0.109 0.000 1.113 81 F CA 1.606 59.546 58.000 -0.101 0.000 1.214 81 F CB -0.736 38.173 39.000 -0.152 0.000 0.978 81 F HN 0.083 nan 8.300 nan 0.000 0.474 82 A N 0.582 123.230 122.820 -0.286 0.000 1.842 82 A HA -0.267 4.052 4.320 -0.001 0.000 0.217 82 A C 2.161 179.450 177.584 -0.492 0.000 1.206 82 A CA 2.151 53.895 52.037 -0.489 0.000 0.630 82 A CB -1.450 17.432 19.000 -0.196 0.000 0.839 82 A HN 0.505 nan 8.150 nan 0.000 0.447 83 D N -0.807 119.516 120.400 -0.128 0.000 2.157 83 D HA -0.170 4.470 4.640 -0.001 0.000 0.191 83 D C 2.065 178.336 176.300 -0.048 0.000 1.004 83 D CA 2.182 56.208 54.000 0.043 0.000 0.854 83 D CB -0.719 40.123 40.800 0.071 0.000 0.936 83 D HN 0.480 nan 8.370 nan 0.000 0.446 84 T N 1.093 115.579 114.554 -0.113 0.000 2.622 84 T HA -0.186 4.163 4.350 -0.001 0.000 0.266 84 T C 1.973 176.578 174.700 -0.158 0.000 1.047 84 T CA 0.943 62.990 62.100 -0.088 0.000 1.159 84 T CB -0.094 68.719 68.868 -0.092 0.000 0.863 84 T HN 0.044 nan 8.240 nan 0.000 0.422 85 R N 0.741 121.019 120.500 -0.369 0.000 2.119 85 R HA -0.095 4.244 4.340 -0.001 0.000 0.246 85 R C 2.714 178.914 176.300 -0.166 0.000 1.146 85 R CA 1.915 57.809 56.100 -0.342 0.000 0.962 85 R CB -1.238 28.639 30.300 -0.706 0.000 0.863 85 R HN 0.535 nan 8.270 nan 0.000 0.442 86 G N -1.187 107.478 108.800 -0.225 0.000 2.443 86 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.219 86 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.219 86 G C 1.329 176.295 174.900 0.110 0.000 1.131 86 G CA 0.485 45.565 45.100 -0.033 0.000 0.775 86 G HN 0.400 nan 8.290 nan 0.000 0.547 87 Y N 1.722 121.983 120.300 -0.067 0.000 2.365 87 Y HA 0.338 4.887 4.550 -0.001 0.000 0.293 87 Y C 2.724 178.540 175.900 -0.140 0.000 1.119 87 Y CA 0.382 58.442 58.100 -0.066 0.000 1.203 87 Y CB -0.341 38.082 38.460 -0.063 0.000 1.026 87 Y HN 0.218 nan 8.280 nan 0.000 0.549 88 A N -0.533 122.105 122.820 -0.303 0.000 1.858 88 A HA -0.124 4.196 4.320 -0.001 0.000 0.216 88 A C 1.439 178.594 177.584 -0.715 0.000 1.190 88 A CA 2.110 53.763 52.037 -0.641 0.000 0.617 88 A CB -0.859 17.651 19.000 -0.817 0.000 0.827 88 A HN 0.527 nan 8.150 nan 0.000 0.443 89 Y N -2.058 118.173 120.300 -0.115 0.000 2.893 89 Y HA 0.496 5.046 4.550 -0.001 0.000 0.195 89 Y C 0.479 176.353 175.900 -0.043 0.000 0.964 89 Y CA -0.038 58.014 58.100 -0.080 0.000 1.596 89 Y CB 0.049 38.470 38.460 -0.065 0.000 1.247 89 Y HN 0.308 nan 8.280 nan 0.000 0.464 90 D N -2.023 118.487 120.400 0.183 0.000 2.623 90 D HA 0.301 4.940 4.640 -0.001 0.000 0.241 90 D C 0.293 176.685 176.300 0.152 0.000 1.241 90 D CA -0.559 53.521 54.000 0.134 0.000 0.788 90 D CB 1.238 42.108 40.800 0.116 0.000 1.413 90 D HN 0.036 nan 8.370 nan 0.000 0.429 91 R N 0.932 121.554 120.500 0.203 0.000 2.133 91 R HA -0.207 4.132 4.340 -0.001 0.000 0.245 91 R C 1.511 177.977 176.300 0.277 0.000 1.137 91 R CA 1.193 57.496 56.100 0.338 0.000 0.947 91 R CB -0.337 30.105 30.300 0.237 0.000 0.865 91 R HN 0.302 nan 8.270 nan 0.000 0.437 92 R N 0.895 121.520 120.500 0.210 0.000 2.341 92 R HA -0.088 4.252 4.340 -0.001 0.000 0.213 92 R C 0.267 176.690 176.300 0.206 0.000 1.082 92 R CA 1.110 57.371 56.100 0.268 0.000 1.017 92 R CB 0.006 30.459 30.300 0.256 0.000 0.860 92 R HN 0.281 nan 8.270 nan 0.000 0.473 93 D N -1.389 119.083 120.400 0.121 0.000 2.395 93 D HA 0.076 4.716 4.640 -0.001 0.000 0.213 93 D C -0.531 175.763 176.300 -0.011 0.000 1.110 93 D CA 0.055 54.079 54.000 0.040 0.000 0.835 93 D CB 0.585 41.389 40.800 0.006 0.000 0.965 93 D HN -0.120 nan 8.370 nan 0.000 0.505 94 V N 1.099 121.004 119.914 -0.015 0.000 2.481 94 V HA 0.341 4.460 4.120 -0.001 0.000 0.286 94 V C 1.434 177.561 176.094 0.056 0.000 1.042 94 V CA -0.008 62.238 62.300 -0.090 0.000 0.928 94 V CB 1.738 33.349 31.823 -0.352 0.000 0.986 94 V HN 0.235 nan 8.190 nan 0.000 0.462 95 T N -0.591 114.000 114.554 0.062 0.000 2.958 95 T HA 0.309 4.658 4.350 -0.001 0.000 0.256 95 T C 1.469 176.247 174.700 0.129 0.000 0.983 95 T CA 1.144 63.309 62.100 0.107 0.000 0.924 95 T CB 0.643 69.553 68.868 0.070 0.000 1.136 95 T HN 1.460 nan 8.240 nan 0.000 0.506 96 G N 2.482 111.348 108.800 0.109 0.000 2.562 96 G HA2 -0.421 3.539 3.960 -0.001 0.000 0.241 96 G HA3 -0.421 3.539 3.960 -0.001 0.000 0.241 96 G C 1.300 176.163 174.900 -0.061 0.000 1.120 96 G CA 0.735 45.906 45.100 0.119 0.000 0.673 96 G HN 0.608 nan 8.290 nan 0.000 0.519 97 R N 1.049 121.480 120.500 -0.114 0.000 2.105 97 R HA -0.061 4.279 4.340 -0.001 0.000 0.239 97 R C 2.558 178.708 176.300 -0.249 0.000 1.135 97 R CA 2.503 58.365 56.100 -0.398 0.000 0.967 97 R CB -0.568 29.675 30.300 -0.096 0.000 0.861 97 R HN 0.732 nan 8.270 nan 0.000 0.442 98 Q N -0.063 119.690 119.800 -0.078 0.000 1.993 98 Q HA -0.160 4.180 4.340 -0.001 0.000 0.202 98 Q C 2.262 178.231 176.000 -0.052 0.000 0.984 98 Q CA 1.694 57.489 55.803 -0.015 0.000 0.837 98 Q CB -0.164 28.647 28.738 0.122 0.000 0.902 98 Q HN 0.182 nan 8.270 nan 0.000 0.423 99 L N 0.479 121.714 121.223 0.019 0.000 2.079 99 L HA -0.232 4.108 4.340 -0.001 0.000 0.210 99 L C 2.317 179.172 176.870 -0.026 0.000 1.081 99 L CA 1.729 56.553 54.840 -0.027 0.000 0.752 99 L CB -0.875 41.270 42.059 0.142 0.000 0.896 99 L HN 0.200 nan 8.230 nan 0.000 0.433 100 A N -0.295 122.491 122.820 -0.058 0.000 1.865 100 A HA -0.260 4.060 4.320 -0.001 0.000 0.217 100 A C 2.233 179.762 177.584 -0.091 0.000 1.191 100 A CA 2.041 54.028 52.037 -0.084 0.000 0.623 100 A CB -0.722 18.008 19.000 -0.451 0.000 0.826 100 A HN 0.492 nan 8.150 nan 0.000 0.444 101 N N 0.127 118.729 118.700 -0.163 0.000 2.037 101 N HA -0.168 4.571 4.740 -0.001 0.000 0.196 101 N C 1.834 177.241 175.510 -0.173 0.000 1.034 101 N CA 1.915 54.875 53.050 -0.149 0.000 0.861 101 N CB -0.633 37.764 38.487 -0.150 0.000 1.039 101 N HN 0.283 nan 8.380 nan 0.000 0.427 102 V N 0.794 120.540 119.914 -0.281 0.000 2.233 102 V HA -0.249 3.871 4.120 -0.001 0.000 0.247 102 V C 1.978 177.903 176.094 -0.281 0.000 1.050 102 V CA 1.576 63.625 62.300 -0.419 0.000 1.010 102 V CB -0.925 30.438 31.823 -0.767 0.000 0.637 102 V HN 0.205 nan 8.190 nan 0.000 0.444 103 Y N 0.830 121.051 120.300 -0.132 0.000 2.165 103 Y HA -0.224 4.325 4.550 -0.001 0.000 0.286 103 Y C 2.567 178.418 175.900 -0.081 0.000 1.155 103 Y CA 1.343 59.401 58.100 -0.069 0.000 1.164 103 Y CB -1.206 37.252 38.460 -0.002 0.000 0.978 103 Y HN 0.192 nan 8.280 nan 0.000 0.513 104 A N -0.501 122.354 122.820 0.058 0.000 1.902 104 A HA -0.288 4.032 4.320 -0.001 0.000 0.217 104 A C 2.155 179.714 177.584 -0.042 0.000 1.181 104 A CA 1.950 53.979 52.037 -0.012 0.000 0.623 104 A CB -0.769 18.206 19.000 -0.041 0.000 0.818 104 A HN 0.409 nan 8.150 nan 0.000 0.443 105 Q N -0.462 119.295 119.800 -0.072 0.000 2.002 105 Q HA -0.116 4.223 4.340 -0.001 0.000 0.204 105 Q C 2.210 178.169 176.000 -0.069 0.000 0.988 105 Q CA 2.596 58.350 55.803 -0.082 0.000 0.843 105 Q CB -0.903 27.762 28.738 -0.123 0.000 0.908 105 Q HN 0.640 nan 8.270 nan 0.000 0.420 106 T N 0.903 115.408 114.554 -0.082 0.000 2.580 106 T HA -0.176 4.173 4.350 -0.001 0.000 0.265 106 T C 1.804 176.462 174.700 -0.069 0.000 1.063 106 T CA 1.640 63.691 62.100 -0.081 0.000 1.170 106 T CB -0.548 68.273 68.868 -0.079 0.000 0.863 106 T HN 0.211 nan 8.240 nan 0.000 0.418 107 L N 0.720 121.922 121.223 -0.035 0.000 2.042 107 L HA -0.078 4.261 4.340 -0.001 0.000 0.210 107 L C 3.041 179.927 176.870 0.027 0.000 1.076 107 L CA 1.420 56.247 54.840 -0.021 0.000 0.749 107 L CB -1.219 40.851 42.059 0.019 0.000 0.893 107 L HN 0.415 nan 8.230 nan 0.000 0.432 108 G N -0.419 108.382 108.800 0.002 0.000 2.491 108 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.218 108 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.218 108 G C 1.533 176.480 174.900 0.077 0.000 1.180 108 G CA 1.538 46.654 45.100 0.027 0.000 0.774 108 G HN 0.326 nan 8.290 nan 0.000 0.562 109 T N 1.438 116.006 114.554 0.025 0.000 2.652 109 T HA -0.112 4.238 4.350 -0.001 0.000 0.267 109 T C 2.383 177.106 174.700 0.037 0.000 1.039 109 T CA 1.254 63.365 62.100 0.019 0.000 1.153 109 T CB -0.271 68.585 68.868 -0.020 0.000 0.863 109 T HN 0.258 nan 8.240 nan 0.000 0.428 110 I N 0.403 120.979 120.570 0.010 0.000 2.113 110 I HA -0.231 3.938 4.170 -0.001 0.000 0.242 110 I C 2.127 178.315 176.117 0.118 0.000 1.064 110 I CA 1.620 62.929 61.300 0.015 0.000 1.320 110 I CB -0.459 37.470 38.000 -0.118 0.000 1.028 110 I HN 0.128 nan 8.210 nan 0.000 0.406 111 F N 1.203 121.172 119.950 0.031 0.000 2.373 111 F HA -0.229 4.299 4.527 0.002 0.000 0.300 111 F C 2.120 177.952 175.800 0.054 0.000 1.080 111 F CA 1.744 59.789 58.000 0.075 0.000 1.417 111 F CB -0.244 38.809 39.000 0.089 0.000 1.070 111 F HN 0.044 nan 8.300 nan 0.000 0.546 112 T N -1.815 112.775 114.554 0.059 0.000 3.111 112 T HA 0.030 4.380 4.350 -0.001 0.000 0.236 112 T C 1.511 176.194 174.700 -0.029 0.000 0.984 112 T CA 0.587 62.681 62.100 -0.010 0.000 1.195 112 T CB -0.057 68.839 68.868 0.046 0.000 0.929 112 T HN -0.031 nan 8.240 nan 0.000 0.431 113 E N 1.295 121.494 120.200 -0.001 0.000 2.033 113 E HA 0.097 4.446 4.350 -0.001 0.000 0.189 113 E C 0.882 177.482 176.600 -0.001 0.000 0.979 113 E CA 0.638 57.036 56.400 -0.003 0.000 0.802 113 E CB -0.053 29.648 29.700 0.002 0.000 0.763 113 E HN 0.341 nan 8.360 nan 0.000 0.449 114 Q N 0.072 119.881 119.800 0.016 0.000 2.395 114 Q HA 0.076 4.415 4.340 -0.001 0.000 0.271 114 Q C 1.011 177.022 176.000 0.019 0.000 1.026 114 Q CA 0.491 56.318 55.803 0.039 0.000 0.900 114 Q CB 0.996 29.791 28.738 0.095 0.000 1.266 114 Q HN 0.233 nan 8.270 nan 0.000 0.430 115 A N 3.524 126.357 122.820 0.022 0.000 1.841 115 A HA -0.143 4.177 4.320 -0.001 0.000 0.216 115 A C 0.989 178.570 177.584 -0.005 0.000 1.199 115 A CA 1.520 53.558 52.037 0.002 0.000 0.621 115 A CB -0.024 18.981 19.000 0.007 0.000 0.835 115 A HN 0.562 nan 8.150 nan 0.000 0.445 116 K N 0.908 121.325 120.400 0.027 0.000 2.235 116 K HA 0.360 4.679 4.320 -0.001 0.000 0.266 116 K C -3.075 173.590 176.600 0.107 0.000 0.980 116 K CA -2.335 53.972 56.287 0.033 0.000 0.849 116 K CB 1.478 33.991 32.500 0.023 0.000 1.098 116 K HN 0.126 nan 8.250 nan 0.000 0.445 117 P HA 0.066 nan 4.420 nan 0.000 0.274 117 P C -0.643 176.870 177.300 0.356 0.000 1.231 117 P CA -0.271 62.994 63.100 0.274 0.000 0.790 117 P CB 0.266 32.175 31.700 0.348 0.000 0.951 118 Y N 0.618 121.025 120.300 0.178 0.000 2.610 118 Y HA -0.028 4.521 4.550 -0.002 0.000 0.332 118 Y C 1.432 177.421 175.900 0.148 0.000 1.201 118 Y CA 0.454 58.642 58.100 0.148 0.000 1.465 118 Y CB -0.148 38.406 38.460 0.157 0.000 1.283 118 Y HN 0.387 nan 8.280 nan 0.000 0.563 119 E N 3.309 123.604 120.200 0.158 0.000 2.028 119 E HA 0.368 4.718 4.350 -0.001 0.000 0.275 119 E C -0.912 175.786 176.600 0.163 0.000 1.171 119 E CA -0.331 56.133 56.400 0.106 0.000 1.186 119 E CB 0.018 29.741 29.700 0.037 0.000 1.256 119 E HN 0.407 nan 8.360 nan 0.000 0.474 120 V N -1.440 118.611 119.914 0.228 0.000 3.188 120 V HA 0.610 4.730 4.120 -0.001 0.000 0.305 120 V C -0.845 175.352 176.094 0.171 0.000 1.232 120 V CA -1.120 61.311 62.300 0.219 0.000 1.043 120 V CB 2.410 34.414 31.823 0.302 0.000 1.068 120 V HN 0.295 nan 8.190 nan 0.000 0.439 121 E N 0.710 120.949 120.200 0.066 0.000 2.308 121 E HA 0.744 5.093 4.350 -0.001 0.000 0.275 121 E C -2.155 174.375 176.600 -0.118 0.000 0.890 121 E CA -0.649 55.756 56.400 0.008 0.000 0.754 121 E CB 2.287 32.001 29.700 0.023 0.000 1.207 121 E HN 0.729 nan 8.360 nan 0.000 0.426 122 L N 2.262 123.391 121.223 -0.157 0.000 2.323 122 L HA 0.660 4.999 4.340 -0.001 0.000 0.265 122 L C -1.162 175.555 176.870 -0.254 0.000 1.012 122 L CA -0.752 53.897 54.840 -0.319 0.000 0.820 122 L CB 2.078 43.908 42.059 -0.383 0.000 1.334 122 L HN 0.697 nan 8.230 nan 0.000 0.427 123 C N 1.997 121.087 119.300 -0.349 0.000 2.505 123 C HA 0.795 5.255 4.460 -0.001 0.000 0.342 123 C C -1.031 173.911 174.990 -0.080 0.000 1.121 123 C CA -0.517 58.422 59.018 -0.131 0.000 1.306 123 C CB 0.437 28.160 27.740 -0.027 0.000 1.897 123 C HN 0.495 nan 8.230 nan 0.000 0.446 124 V N 5.409 125.384 119.914 0.102 0.000 2.435 124 V HA 0.854 4.973 4.120 -0.001 0.000 0.290 124 V C 0.535 176.836 176.094 0.345 0.000 1.030 124 V CA -0.030 62.408 62.300 0.230 0.000 0.881 124 V CB 1.431 33.416 31.823 0.270 0.000 0.983 124 V HN 1.170 nan 8.190 nan 0.000 0.445 125 A N 3.876 126.918 122.820 0.369 0.000 2.359 125 A HA 0.767 5.087 4.320 -0.001 0.000 0.303 125 A C -0.642 177.126 177.584 0.308 0.000 1.066 125 A CA -0.575 51.663 52.037 0.336 0.000 0.730 125 A CB 1.358 20.579 19.000 0.368 0.000 1.211 125 A HN 0.842 nan 8.150 nan 0.000 0.439 126 E N 1.422 121.774 120.200 0.254 0.000 2.227 126 E HA 0.643 4.993 4.350 -0.001 0.000 0.268 126 E C -1.834 174.872 176.600 0.176 0.000 0.907 126 E CA -0.628 55.912 56.400 0.232 0.000 0.786 126 E CB 2.150 32.000 29.700 0.250 0.000 1.191 126 E HN 0.604 nan 8.360 nan 0.000 0.411 127 V N 3.437 123.459 119.914 0.181 0.000 2.569 127 V HA 0.614 4.733 4.120 -0.001 0.000 0.301 127 V C -0.392 175.808 176.094 0.177 0.000 1.044 127 V CA -0.147 62.239 62.300 0.143 0.000 0.874 127 V CB 1.156 33.050 31.823 0.118 0.000 1.002 127 V HN 0.989 nan 8.190 nan 0.000 0.424 128 A N 5.687 128.600 122.820 0.154 0.000 2.641 128 A HA -0.013 4.306 4.320 -0.001 0.000 0.228 128 A C 0.449 178.205 177.584 0.287 0.000 1.049 128 A CA 0.788 52.935 52.037 0.183 0.000 0.779 128 A CB -0.467 18.586 19.000 0.090 0.000 0.947 128 A HN 1.025 nan 8.150 nan 0.000 0.498 129 H N 0.028 119.156 119.070 0.097 0.000 2.801 129 H HA 0.027 4.582 4.556 -0.001 0.000 0.377 129 H C 1.023 176.446 175.328 0.158 0.000 1.304 129 H CA 0.186 56.309 56.048 0.124 0.000 1.451 129 H CB 0.190 30.017 29.762 0.109 0.000 1.474 129 H HN 0.799 nan 8.280 nan 0.000 0.620 130 Y N 1.807 122.198 120.300 0.150 0.000 1.940 130 Y HA -0.312 4.237 4.550 -0.001 0.000 0.250 130 Y C 2.297 178.242 175.900 0.074 0.000 1.132 130 Y CA 2.036 60.187 58.100 0.086 0.000 1.079 130 Y CB -1.013 37.483 38.460 0.059 0.000 0.940 130 Y HN 0.758 nan 8.280 nan 0.000 0.490 131 G N 0.153 108.852 108.800 -0.170 0.000 2.511 131 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.216 131 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.216 131 G C 0.563 175.396 174.900 -0.111 0.000 1.218 131 G CA 0.573 45.507 45.100 -0.277 0.000 0.788 131 G HN 0.565 nan 8.290 nan 0.000 0.560 132 E N 1.319 121.505 120.200 -0.025 0.000 2.641 132 E HA 0.032 4.381 4.350 -0.001 0.000 0.272 132 E C -0.486 176.110 176.600 -0.006 0.000 0.990 132 E CA 0.828 57.220 56.400 -0.015 0.000 0.971 132 E CB 0.192 29.883 29.700 -0.015 0.000 0.967 132 E HN 0.295 nan 8.360 nan 0.000 0.464 133 T N 2.070 116.615 114.554 -0.015 0.000 2.809 133 T HA 0.625 4.975 4.350 -0.001 0.000 0.284 133 T C -0.639 174.059 174.700 -0.004 0.000 0.992 133 T CA -1.039 61.057 62.100 -0.007 0.000 0.957 133 T CB 1.715 70.573 68.868 -0.016 0.000 0.942 133 T HN 0.422 nan 8.240 nan 0.000 0.439 134 K N 1.118 121.522 120.400 0.007 0.000 2.551 134 K HA 0.456 4.775 4.320 -0.001 0.000 0.269 134 K C -0.939 175.669 176.600 0.013 0.000 0.949 134 K CA -0.835 55.456 56.287 0.007 0.000 0.849 134 K CB 1.746 34.249 32.500 0.005 0.000 1.411 134 K HN 0.384 nan 8.250 nan 0.000 0.432 135 R N 3.558 124.065 120.500 0.011 0.000 2.446 135 R HA 0.150 4.489 4.340 -0.001 0.000 0.325 135 R C -2.052 174.256 176.300 0.014 0.000 0.997 135 R CA -1.264 54.845 56.100 0.014 0.000 1.010 135 R CB -0.104 30.202 30.300 0.010 0.000 0.946 135 R HN 0.535 nan 8.270 nan 0.000 0.422 136 P HA -0.017 nan 4.420 nan 0.000 0.264 136 P C -0.568 176.728 177.300 -0.005 0.000 1.183 136 P CA 0.317 63.431 63.100 0.023 0.000 0.763 136 P CB 0.641 32.351 31.700 0.016 0.000 0.807 137 E N 2.299 122.492 120.200 -0.013 0.000 2.183 137 E HA 0.505 4.854 4.350 -0.001 0.000 0.271 137 E C -0.945 175.550 176.600 -0.175 0.000 0.919 137 E CA -0.733 55.590 56.400 -0.128 0.000 0.781 137 E CB 0.869 30.491 29.700 -0.130 0.000 1.140 137 E HN 0.378 nan 8.360 nan 0.000 0.402 138 L N 4.165 125.190 121.223 -0.330 0.000 2.365 138 L HA 0.504 4.843 4.340 -0.001 0.000 0.273 138 L C -1.267 175.333 176.870 -0.452 0.000 1.000 138 L CA -0.991 53.700 54.840 -0.250 0.000 0.819 138 L CB 1.168 43.137 42.059 -0.149 0.000 1.284 138 L HN 0.611 nan 8.230 nan 0.000 0.418 139 Y N 1.338 121.639 120.300 0.001 0.000 2.425 139 Y HA 0.511 5.061 4.550 -0.001 0.000 0.344 139 Y C -0.142 175.736 175.900 -0.037 0.000 0.969 139 Y CA -0.689 57.401 58.100 -0.016 0.000 1.052 139 Y CB 2.140 40.610 38.460 0.016 0.000 1.215 139 Y HN 0.434 nan 8.280 nan 0.000 0.451 140 R N 3.322 123.875 120.500 0.088 0.000 2.310 140 R HA 0.660 5.000 4.340 -0.001 0.000 0.324 140 R C -1.823 174.478 176.300 0.002 0.000 0.955 140 R CA -0.689 55.416 56.100 0.009 0.000 0.830 140 R CB 0.526 30.802 30.300 -0.041 0.000 1.154 140 R HN 0.654 nan 8.270 nan 0.000 0.458 141 I N 3.757 124.311 120.570 -0.026 0.000 2.362 141 I HA 0.223 4.392 4.170 -0.001 0.000 0.289 141 I C 0.701 176.777 176.117 -0.069 0.000 0.994 141 I CA -0.360 60.916 61.300 -0.041 0.000 1.158 141 I CB 1.844 39.834 38.000 -0.016 0.000 1.315 141 I HN 0.597 nan 8.210 nan 0.000 0.451 142 T N 1.704 116.188 114.554 -0.117 0.000 2.862 142 T HA 0.272 4.622 4.350 -0.001 0.000 0.276 142 T C 1.266 175.860 174.700 -0.177 0.000 0.974 142 T CA -0.290 61.711 62.100 -0.166 0.000 0.966 142 T CB 0.548 69.218 68.868 -0.329 0.000 1.072 142 T HN 0.596 nan 8.240 nan 0.000 0.538 143 Y N 0.436 120.699 120.300 -0.061 0.000 2.256 143 Y HA -0.049 4.500 4.550 -0.000 0.000 0.288 143 Y C 1.858 177.655 175.900 -0.172 0.000 1.155 143 Y CA 1.451 59.534 58.100 -0.029 0.000 1.203 143 Y CB -0.857 37.627 38.460 0.041 0.000 0.980 143 Y HN 0.693 nan 8.280 nan 0.000 0.530 144 D N -0.528 119.295 120.400 -0.961 0.000 2.340 144 D HA 0.129 4.769 4.640 -0.001 0.000 0.220 144 D C 1.731 177.701 176.300 -0.549 0.000 1.039 144 D CA 0.806 54.119 54.000 -1.146 0.000 0.866 144 D CB 0.145 40.063 40.800 -1.470 0.000 0.913 144 D HN 0.596 nan 8.370 nan 0.000 0.523 145 G N 0.161 108.755 108.800 -0.342 0.000 2.195 145 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.224 145 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.224 145 G C 0.354 175.151 174.900 -0.171 0.000 0.990 145 G CA 0.144 45.136 45.100 -0.180 0.000 0.639 145 G HN 0.391 nan 8.290 nan 0.000 0.514 146 S N 0.678 116.235 115.700 -0.239 0.000 2.563 146 S HA 0.510 4.980 4.470 -0.001 0.000 0.284 146 S C 0.113 174.638 174.600 -0.125 0.000 1.331 146 S CA 0.454 58.547 58.200 -0.179 0.000 1.047 146 S CB 1.284 64.355 63.200 -0.215 0.000 0.859 146 S HN 0.674 nan 8.310 nan 0.000 0.514 147 I N 1.850 122.373 120.570 -0.078 0.000 2.569 147 I HA 0.663 4.832 4.170 -0.001 0.000 0.290 147 I C -0.917 175.195 176.117 -0.008 0.000 1.088 147 I CA -0.520 60.762 61.300 -0.031 0.000 1.047 147 I CB 1.295 39.286 38.000 -0.015 0.000 1.237 147 I HN 0.718 nan 8.210 nan 0.000 0.421 148 A N 6.186 129.012 122.820 0.010 0.000 2.515 148 A HA 0.707 5.027 4.320 -0.001 0.000 0.298 148 A C -1.555 176.034 177.584 0.008 0.000 1.059 148 A CA -0.643 51.392 52.037 -0.003 0.000 0.698 148 A CB 1.569 20.535 19.000 -0.055 0.000 1.289 148 A HN 0.667 nan 8.150 nan 0.000 0.404 149 D N 1.644 122.014 120.400 -0.049 0.000 2.381 149 D HA 0.468 5.107 4.640 -0.001 0.000 0.235 149 D C -0.686 175.465 176.300 -0.248 0.000 1.068 149 D CA -0.285 53.595 54.000 -0.200 0.000 0.832 149 D CB 1.438 42.017 40.800 -0.368 0.000 1.101 149 D HN 0.277 nan 8.370 nan 0.000 0.515 150 E N 2.469 122.504 120.200 -0.276 0.000 2.313 150 E HA 0.230 4.579 4.350 -0.001 0.000 0.276 150 E C -1.478 174.925 176.600 -0.329 0.000 1.031 150 E CA -1.720 54.485 56.400 -0.326 0.000 0.857 150 E CB 1.582 31.049 29.700 -0.388 0.000 1.040 150 E HN 0.303 nan 8.360 nan 0.000 0.408 151 P HA 0.023 nan 4.420 nan 0.000 0.245 151 P C 0.052 177.211 177.300 -0.235 0.000 1.203 151 P CA 1.121 64.015 63.100 -0.343 0.000 0.792 151 P CB 0.451 31.877 31.700 -0.457 0.000 0.997 152 H N -1.549 117.362 119.070 -0.265 0.000 2.258 152 H HA 0.297 4.852 4.556 -0.001 0.000 0.250 152 H C 0.175 175.379 175.328 -0.207 0.000 0.908 152 H CA -0.101 55.760 56.048 -0.312 0.000 1.096 152 H CB 0.556 29.980 29.762 -0.564 0.000 1.422 152 H HN 0.044 nan 8.280 nan 0.000 0.469 153 F N -0.646 119.177 119.950 -0.212 0.000 2.703 153 F HA 0.603 5.130 4.527 -0.001 0.000 0.308 153 F C -2.125 173.606 175.800 -0.116 0.000 1.126 153 F CA -1.353 56.550 58.000 -0.161 0.000 0.959 153 F CB 1.143 40.028 39.000 -0.192 0.000 1.297 153 F HN -0.310 nan 8.300 nan 0.000 0.441 154 V N 2.611 122.555 119.914 0.050 0.000 2.638 154 V HA 0.761 4.881 4.120 -0.001 0.000 0.306 154 V C -0.844 175.305 176.094 0.091 0.000 1.052 154 V CA -0.835 61.457 62.300 -0.014 0.000 0.885 154 V CB 1.699 33.495 31.823 -0.045 0.000 0.999 154 V HN 0.834 nan 8.190 nan 0.000 0.424 155 V N 5.760 125.721 119.914 0.078 0.000 2.680 155 V HA 0.775 4.894 4.120 -0.001 0.000 0.309 155 V C -0.221 175.893 176.094 0.034 0.000 1.052 155 V CA -0.479 61.870 62.300 0.082 0.000 0.908 155 V CB 1.779 33.675 31.823 0.121 0.000 1.001 155 V HN 0.987 nan 8.190 nan 0.000 0.431 156 M N 1.957 121.572 119.600 0.024 0.000 2.562 156 M HA 0.796 5.275 4.480 -0.001 0.000 0.281 156 M C -0.302 176.003 176.300 0.008 0.000 1.195 156 M CA -0.257 55.048 55.300 0.008 0.000 0.888 156 M CB 2.104 34.691 32.600 -0.020 0.000 1.731 156 M HN 1.380 nan 8.290 nan 0.000 0.493 157 G N 0.613 109.423 108.800 0.017 0.000 2.862 157 G HA2 0.429 4.389 3.960 -0.001 0.000 0.686 157 G HA3 0.429 4.389 3.960 -0.001 0.000 0.686 157 G C 0.202 175.119 174.900 0.029 0.000 1.134 157 G CA 0.096 45.209 45.100 0.023 0.000 0.791 157 G HN 2.735 nan 8.290 nan 0.000 0.592 158 G N 0.696 109.515 108.800 0.033 0.000 2.569 158 G HA2 0.190 4.150 3.960 -0.001 0.000 0.259 158 G HA3 0.190 4.150 3.960 -0.001 0.000 0.259 158 G C 0.345 175.263 174.900 0.030 0.000 1.263 158 G CA 0.719 45.837 45.100 0.031 0.000 0.928 158 G HN 2.175 nan 8.290 nan 0.000 0.572 159 T N 1.049 115.620 114.554 0.027 0.000 2.728 159 T HA 0.507 4.856 4.350 -0.001 0.000 0.296 159 T C 1.745 176.463 174.700 0.030 0.000 0.940 159 T CA 0.742 62.859 62.100 0.028 0.000 1.013 159 T CB 1.162 70.044 68.868 0.024 0.000 0.912 159 T HN 1.176 nan 8.240 nan 0.000 0.484 160 T N 1.106 115.681 114.554 0.034 0.000 2.939 160 T HA -0.031 4.318 4.350 -0.001 0.000 0.254 160 T C 1.633 176.360 174.700 0.045 0.000 1.041 160 T CA 0.307 62.432 62.100 0.042 0.000 1.142 160 T CB -0.229 68.665 68.868 0.045 0.000 0.874 160 T HN 0.412 nan 8.240 nan 0.000 0.452 161 E N 2.766 122.990 120.200 0.039 0.000 2.149 161 E HA -0.144 4.206 4.350 -0.001 0.000 0.215 161 E C -0.251 176.371 176.600 0.036 0.000 1.055 161 E CA 2.367 58.790 56.400 0.038 0.000 0.870 161 E CB -1.636 28.082 29.700 0.030 0.000 0.764 161 E HN 0.527 nan 8.360 nan 0.000 0.463 162 P HA -0.061 nan 4.420 nan 0.000 0.217 162 P C 1.516 178.826 177.300 0.017 0.000 1.154 162 P CA 1.242 64.354 63.100 0.020 0.000 0.841 162 P CB -0.005 31.705 31.700 0.016 0.000 0.788 163 I N 0.255 120.838 120.570 0.022 0.000 2.179 163 I HA -0.209 3.961 4.170 -0.001 0.000 0.242 163 I C 2.682 178.812 176.117 0.023 0.000 1.088 163 I CA 1.546 62.856 61.300 0.017 0.000 1.357 163 I CB -1.035 36.981 38.000 0.027 0.000 1.051 163 I HN -0.098 nan 8.210 nan 0.000 0.409 164 A N 0.801 123.661 122.820 0.067 0.000 1.877 164 A HA -0.274 4.046 4.320 -0.001 0.000 0.216 164 A C 2.189 179.832 177.584 0.098 0.000 1.186 164 A CA 2.214 54.335 52.037 0.142 0.000 0.620 164 A CB -1.115 17.980 19.000 0.158 0.000 0.822 164 A HN 0.559 nan 8.150 nan 0.000 0.443 165 N N -0.025 118.710 118.700 0.059 0.000 2.084 165 N HA -0.149 4.590 4.740 -0.001 0.000 0.190 165 N C 1.971 177.480 175.510 -0.003 0.000 1.030 165 N CA 1.222 54.296 53.050 0.039 0.000 0.849 165 N CB -0.232 38.274 38.487 0.031 0.000 1.012 165 N HN 0.384 nan 8.380 nan 0.000 0.423 166 A N 1.323 124.129 122.820 -0.023 0.000 1.948 166 A HA -0.143 4.176 4.320 -0.001 0.000 0.220 166 A C 2.218 179.740 177.584 -0.104 0.000 1.177 166 A CA 1.118 53.125 52.037 -0.049 0.000 0.636 166 A CB -0.686 18.288 19.000 -0.044 0.000 0.815 166 A HN 0.363 nan 8.150 nan 0.000 0.449 167 L N -1.032 120.076 121.223 -0.191 0.000 2.131 167 L HA -0.113 4.226 4.340 -0.001 0.000 0.206 167 L C 2.396 179.024 176.870 -0.403 0.000 1.087 167 L CA 1.128 55.705 54.840 -0.438 0.000 0.767 167 L CB -0.348 41.163 42.059 -0.912 0.000 0.917 167 L HN 0.320 nan 8.230 nan 0.000 0.441 168 K N 0.109 120.418 120.400 -0.151 0.000 2.293 168 K HA -0.240 4.080 4.320 -0.001 0.000 0.204 168 K C 1.562 178.189 176.600 0.044 0.000 1.045 168 K CA 1.599 57.930 56.287 0.073 0.000 0.933 168 K CB -0.011 32.570 32.500 0.135 0.000 0.736 168 K HN 0.502 nan 8.250 nan 0.000 0.463 169 E N -0.673 119.520 120.200 -0.011 0.000 2.279 169 E HA -0.041 4.309 4.350 -0.001 0.000 0.199 169 E C 1.826 178.413 176.600 -0.022 0.000 0.893 169 E CA 0.583 56.983 56.400 -0.001 0.000 0.978 169 E CB 0.177 29.873 29.700 -0.006 0.000 0.964 169 E HN 0.176 nan 8.360 nan 0.000 0.486 170 S N 0.568 116.235 115.700 -0.056 0.000 2.500 170 S HA -0.156 4.313 4.470 -0.001 0.000 0.239 170 S C 0.661 175.218 174.600 -0.073 0.000 0.989 170 S CA 0.063 58.222 58.200 -0.068 0.000 0.951 170 S CB -0.505 62.648 63.200 -0.078 0.000 0.759 170 S HN 0.287 nan 8.310 nan 0.000 0.523 171 Y N 3.342 123.518 120.300 -0.208 0.000 2.754 171 Y HA 0.388 4.938 4.550 -0.001 0.000 0.349 171 Y C 0.380 176.198 175.900 -0.138 0.000 1.179 171 Y CA -0.983 56.991 58.100 -0.211 0.000 1.538 171 Y CB -0.511 37.791 38.460 -0.263 0.000 1.200 171 Y HN 0.306 nan 8.280 nan 0.000 0.522 172 A N 7.010 129.476 122.820 -0.590 0.000 2.343 172 A HA 0.166 4.485 4.320 -0.001 0.000 0.305 172 A C 1.489 178.562 177.584 -0.852 0.000 1.308 172 A CA -0.404 51.314 52.037 -0.531 0.000 0.949 172 A CB -0.046 18.782 19.000 -0.287 0.000 1.148 172 A HN 0.924 nan 8.150 nan 0.000 0.545 173 E N 2.332 122.062 120.200 -0.784 0.000 2.113 173 E HA -0.253 4.097 4.350 -0.001 0.000 0.210 173 E C 0.308 176.705 176.600 -0.338 0.000 1.040 173 E CA 1.862 57.888 56.400 -0.623 0.000 0.847 173 E CB 0.134 29.696 29.700 -0.231 0.000 0.755 173 E HN 0.777 nan 8.360 nan 0.000 0.459 174 N N -0.362 118.208 118.700 -0.218 0.000 2.761 174 N HA 0.241 4.980 4.740 -0.001 0.000 0.317 174 N C -1.065 174.401 175.510 -0.073 0.000 1.546 174 N CA 0.247 53.235 53.050 -0.103 0.000 1.015 174 N CB 0.618 39.069 38.487 -0.061 0.000 1.343 174 N HN 0.187 nan 8.380 nan 0.000 0.504 175 A N -0.080 122.686 122.820 -0.090 0.000 2.429 175 A HA 0.351 4.670 4.320 -0.001 0.000 0.242 175 A C 0.693 178.326 177.584 0.081 0.000 1.088 175 A CA -0.216 51.797 52.037 -0.040 0.000 0.784 175 A CB 0.165 19.117 19.000 -0.079 0.000 1.038 175 A HN 0.425 nan 8.150 nan 0.000 0.501 176 S N -0.243 115.482 115.700 0.041 0.000 2.632 176 S HA 0.305 4.775 4.470 -0.001 0.000 0.271 176 S C 1.202 175.789 174.600 -0.021 0.000 1.260 176 S CA -0.289 57.955 58.200 0.074 0.000 1.010 176 S CB 0.524 63.736 63.200 0.020 0.000 0.965 176 S HN 1.041 nan 8.310 nan 0.000 0.534 177 L N 3.865 125.039 121.223 -0.081 0.000 1.978 177 L HA -0.078 4.261 4.340 -0.001 0.000 0.218 177 L C 2.789 179.498 176.870 -0.270 0.000 1.075 177 L CA 2.968 57.551 54.840 -0.429 0.000 0.767 177 L CB -1.620 40.292 42.059 -0.246 0.000 0.890 177 L HN 0.995 nan 8.230 nan 0.000 0.434 178 T N -1.818 112.654 114.554 -0.137 0.000 2.759 178 T HA -0.204 4.145 4.350 -0.001 0.000 0.269 178 T C 1.509 176.153 174.700 -0.093 0.000 1.042 178 T CA 1.957 63.998 62.100 -0.098 0.000 1.140 178 T CB -0.414 68.419 68.868 -0.059 0.000 0.864 178 T HN 0.535 nan 8.240 nan 0.000 0.455 179 D N 0.726 121.075 120.400 -0.085 0.000 2.097 179 D HA 0.101 4.741 4.640 -0.001 0.000 0.197 179 D C 2.430 178.674 176.300 -0.093 0.000 0.984 179 D CA 1.320 55.274 54.000 -0.076 0.000 0.826 179 D CB -0.411 40.352 40.800 -0.062 0.000 0.973 179 D HN 0.516 nan 8.370 nan 0.000 0.460 180 A N 0.322 123.069 122.820 -0.121 0.000 1.898 180 A HA -0.092 4.227 4.320 -0.001 0.000 0.216 180 A C 2.024 179.540 177.584 -0.114 0.000 1.181 180 A CA 0.865 52.832 52.037 -0.117 0.000 0.620 180 A CB -0.754 18.162 19.000 -0.140 0.000 0.819 180 A HN 0.244 nan 8.150 nan 0.000 0.442 181 L N 0.026 121.163 121.223 -0.143 0.000 1.989 181 L HA -0.179 4.161 4.340 -0.001 0.000 0.211 181 L C 2.385 179.214 176.870 -0.069 0.000 1.071 181 L CA 2.696 57.474 54.840 -0.103 0.000 0.749 181 L CB -0.828 41.166 42.059 -0.108 0.000 0.890 181 L HN 0.437 nan 8.230 nan 0.000 0.431 182 R N -0.191 120.268 120.500 -0.068 0.000 2.115 182 R HA -0.224 4.115 4.340 -0.001 0.000 0.239 182 R C 2.176 178.445 176.300 -0.052 0.000 1.133 182 R CA 2.510 58.578 56.100 -0.054 0.000 0.935 182 R CB -0.698 29.570 30.300 -0.054 0.000 0.853 182 R HN 0.455 nan 8.270 nan 0.000 0.433 183 I N 0.650 121.183 120.570 -0.061 0.000 2.151 183 I HA -0.276 3.894 4.170 -0.001 0.000 0.243 183 I C 2.381 178.464 176.117 -0.057 0.000 1.080 183 I CA 1.822 63.084 61.300 -0.063 0.000 1.339 183 I CB -1.754 36.202 38.000 -0.074 0.000 1.039 183 I HN 0.412 nan 8.210 nan 0.000 0.409 184 A N 0.821 123.611 122.820 -0.050 0.000 1.835 184 A HA -0.161 4.159 4.320 -0.001 0.000 0.215 184 A C 2.518 180.086 177.584 -0.027 0.000 1.199 184 A CA 2.355 54.370 52.037 -0.037 0.000 0.615 184 A CB -1.156 17.829 19.000 -0.026 0.000 0.838 184 A HN 0.234 nan 8.150 nan 0.000 0.444 185 V N 0.109 120.009 119.914 -0.024 0.000 2.324 185 V HA -0.297 3.823 4.120 -0.001 0.000 0.250 185 V C 3.027 179.111 176.094 -0.017 0.000 1.060 185 V CA 2.203 64.494 62.300 -0.015 0.000 1.042 185 V CB -1.530 30.283 31.823 -0.016 0.000 0.650 185 V HN 0.644 nan 8.190 nan 0.000 0.450 186 A N 0.150 122.955 122.820 -0.025 0.000 1.877 186 A HA -0.083 4.236 4.320 -0.001 0.000 0.216 186 A C 2.436 180.004 177.584 -0.026 0.000 1.186 186 A CA 2.074 54.096 52.037 -0.025 0.000 0.620 186 A CB -0.907 18.075 19.000 -0.030 0.000 0.822 186 A HN 0.611 nan 8.150 nan 0.000 0.443 187 A N -0.760 122.039 122.820 -0.036 0.000 2.024 187 A HA -0.035 4.284 4.320 -0.001 0.000 0.220 187 A C 2.178 179.748 177.584 -0.022 0.000 1.164 187 A CA 1.494 53.506 52.037 -0.042 0.000 0.643 187 A CB -0.490 18.466 19.000 -0.073 0.000 0.806 187 A HN 0.543 nan 8.150 nan 0.000 0.451 188 L N -1.176 120.039 121.223 -0.013 0.000 2.095 188 L HA -0.062 4.277 4.340 -0.001 0.000 0.204 188 L C 2.668 179.540 176.870 0.003 0.000 1.080 188 L CA 0.849 55.690 54.840 0.001 0.000 0.759 188 L CB -0.252 41.812 42.059 0.007 0.000 0.914 188 L HN 0.317 nan 8.230 nan 0.000 0.439 189 R N -0.255 120.245 120.500 -0.001 0.000 2.211 189 R HA -0.182 4.158 4.340 -0.001 0.000 0.240 189 R C 2.163 178.464 176.300 0.000 0.000 1.144 189 R CA 1.026 57.126 56.100 -0.000 0.000 0.992 189 R CB -0.452 29.846 30.300 -0.004 0.000 0.869 189 R HN 0.442 nan 8.270 nan 0.000 0.462 190 A N 0.805 123.623 122.820 -0.002 0.000 2.024 190 A HA -0.067 4.252 4.320 -0.001 0.000 0.220 190 A C 1.445 179.032 177.584 0.005 0.000 1.164 190 A CA 1.512 53.548 52.037 -0.001 0.000 0.643 190 A CB -0.214 18.783 19.000 -0.006 0.000 0.806 190 A HN 0.365 nan 8.150 nan 0.000 0.451 191 G N -0.679 108.127 108.800 0.009 0.000 3.428 191 G HA2 0.496 4.455 3.960 -0.001 0.000 0.344 191 G HA3 0.496 4.455 3.960 -0.001 0.000 0.344 191 G C -0.439 174.469 174.900 0.013 0.000 1.256 191 G CA 0.621 45.728 45.100 0.013 0.000 1.209 191 G HN 0.465 nan 8.290 nan 0.000 0.470 204 G N 1.004 109.807 108.800 0.005 0.000 2.338 204 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.296 204 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.296 204 G C -0.074 174.827 174.900 0.003 0.000 1.040 204 G CA 0.280 45.383 45.100 0.004 0.000 1.004 204 G HN 0.684 nan 8.290 nan 0.000 0.509 205 V N -0.257 119.660 119.914 0.004 0.000 3.295 205 V HA 0.660 4.779 4.120 -0.001 0.000 0.308 205 V C 1.863 177.959 176.094 0.004 0.000 1.068 205 V CA 0.142 62.444 62.300 0.003 0.000 1.062 205 V CB 1.384 33.209 31.823 0.003 0.000 1.162 205 V HN 1.062 nan 8.190 nan 0.000 0.456 206 A N 0.788 123.610 122.820 0.002 0.000 2.253 206 A HA 0.014 4.334 4.320 -0.001 0.000 0.203 206 A C 1.344 178.932 177.584 0.007 0.000 1.272 206 A CA 1.135 53.174 52.037 0.003 0.000 0.847 206 A CB -0.527 18.473 19.000 -0.000 0.000 0.772 206 A HN 0.633 nan 8.150 nan 0.000 0.494 207 S N 0.078 115.784 115.700 0.010 0.000 2.912 207 S HA 0.548 5.018 4.470 -0.001 0.000 0.184 207 S C -0.469 174.142 174.600 0.019 0.000 1.390 207 S CA -0.549 57.659 58.200 0.013 0.000 1.088 207 S CB -1.187 62.019 63.200 0.010 0.000 1.284 207 S HN 0.608 nan 8.310 nan 0.000 0.502 208 L N -0.492 120.746 121.223 0.025 0.000 2.963 208 L HA 0.702 5.041 4.340 -0.001 0.000 0.273 208 L C -0.801 176.096 176.870 0.045 0.000 1.078 208 L CA -0.970 53.892 54.840 0.036 0.000 0.970 208 L CB 0.852 42.931 42.059 0.034 0.000 1.564 208 L HN 0.162 nan 8.230 nan 0.000 0.381 209 E N 0.114 120.351 120.200 0.062 0.000 2.151 209 E HA 0.759 5.109 4.350 -0.001 0.000 0.275 209 E C -1.788 174.865 176.600 0.088 0.000 0.936 209 E CA -0.698 55.749 56.400 0.078 0.000 0.777 209 E CB 1.849 31.610 29.700 0.102 0.000 1.108 209 E HN 0.547 nan 8.360 nan 0.000 0.401 210 V N 2.687 122.648 119.914 0.078 0.000 2.686 210 V HA 0.830 4.949 4.120 -0.001 0.000 0.306 210 V C -0.754 175.383 176.094 0.071 0.000 1.065 210 V CA -0.517 61.833 62.300 0.083 0.000 0.894 210 V CB 1.538 33.386 31.823 0.040 0.000 1.004 210 V HN 0.827 nan 8.190 nan 0.000 0.424 211 A N 3.649 126.549 122.820 0.132 0.000 2.610 211 A HA 1.002 5.321 4.320 -0.001 0.000 0.291 211 A C -1.136 176.587 177.584 0.231 0.000 1.086 211 A CA -0.346 51.726 52.037 0.059 0.000 0.677 211 A CB 2.217 21.193 19.000 -0.041 0.000 1.278 211 A HN 1.774 nan 8.150 nan 0.000 0.414 212 V N -1.791 118.212 119.914 0.149 0.000 3.078 212 V HA 0.828 4.947 4.120 -0.001 0.000 0.311 212 V C -1.279 175.052 176.094 0.395 0.000 1.138 212 V CA -0.938 61.547 62.300 0.308 0.000 1.007 212 V CB 1.710 33.669 31.823 0.226 0.000 1.045 212 V HN 0.726 nan 8.190 nan 0.000 0.432 213 L N 2.578 124.065 121.223 0.439 0.000 2.314 213 L HA 0.466 4.806 4.340 -0.001 0.000 0.275 213 L C 0.013 177.030 176.870 0.245 0.000 1.068 213 L CA 0.314 55.385 54.840 0.385 0.000 0.894 213 L CB -0.028 42.261 42.059 0.384 0.000 1.275 213 L HN 0.855 nan 8.230 nan 0.000 0.432 214 D N 2.275 122.799 120.400 0.208 0.000 2.416 214 D HA 0.188 4.828 4.640 -0.001 0.000 0.240 214 D C 1.346 177.715 176.300 0.114 0.000 1.250 214 D CA 0.312 54.402 54.000 0.150 0.000 0.967 214 D CB 1.088 41.962 40.800 0.125 0.000 1.059 214 D HN 0.554 nan 8.370 nan 0.000 0.512 215 A N 4.222 127.092 122.820 0.082 0.000 1.997 215 A HA -0.309 4.011 4.320 -0.001 0.000 0.221 215 A C 2.051 179.722 177.584 0.146 0.000 1.172 215 A CA 1.736 53.831 52.037 0.097 0.000 0.645 215 A CB -0.584 18.441 19.000 0.041 0.000 0.813 215 A HN 0.632 nan 8.150 nan 0.000 0.454 216 N N -0.418 118.357 118.700 0.125 0.000 2.223 216 N HA -0.099 4.640 4.740 -0.001 0.000 0.185 216 N C 0.729 176.322 175.510 0.139 0.000 1.016 216 N CA 0.375 53.531 53.050 0.176 0.000 0.863 216 N CB -0.194 38.367 38.487 0.122 0.000 0.983 216 N HN 0.315 nan 8.380 nan 0.000 0.429 217 R N 0.907 121.432 120.500 0.042 0.000 2.585 217 R HA -0.013 4.326 4.340 -0.001 0.000 0.275 217 R C -1.599 174.538 176.300 -0.271 0.000 1.018 217 R CA -0.893 55.156 56.100 -0.085 0.000 1.072 217 R CB -0.016 30.272 30.300 -0.021 0.000 0.953 217 R HN 0.254 nan 8.270 nan 0.000 0.419 218 P HA -0.155 nan 4.420 nan 0.000 0.208 218 P C 1.039 178.167 177.300 -0.286 0.000 1.189 218 P CA 1.323 63.983 63.100 -0.733 0.000 0.931 218 P CB 0.176 31.578 31.700 -0.495 0.000 0.783 219 R N -1.348 119.050 120.500 -0.171 0.000 1.921 219 R HA 0.196 4.536 4.340 -0.001 0.000 0.190 219 R C 0.744 176.995 176.300 -0.081 0.000 1.595 219 R CA -0.064 55.973 56.100 -0.105 0.000 1.236 219 R CB 0.053 30.297 30.300 -0.095 0.000 1.010 219 R HN -0.138 nan 8.270 nan 0.000 0.482 220 R N 1.452 121.912 120.500 -0.066 0.000 2.357 220 R HA 0.090 4.429 4.340 -0.001 0.000 0.330 220 R C -0.276 176.052 176.300 0.046 0.000 1.102 220 R CA 0.168 56.256 56.100 -0.021 0.000 0.974 220 R CB 1.001 31.294 30.300 -0.010 0.000 1.002 220 R HN 0.415 nan 8.270 nan 0.000 0.463 221 A N 4.303 127.175 122.820 0.086 0.000 2.346 221 A HA 0.033 4.353 4.320 -0.001 0.000 0.242 221 A C -0.249 177.497 177.584 0.270 0.000 1.323 221 A CA 0.012 52.133 52.037 0.141 0.000 0.940 221 A CB -0.165 18.917 19.000 0.137 0.000 0.943 221 A HN 0.523 nan 8.150 nan 0.000 0.501 222 F N 0.191 120.179 119.950 0.063 0.000 2.480 222 F HA 0.694 5.221 4.527 -0.001 0.000 0.329 222 F C 0.110 175.953 175.800 0.072 0.000 1.091 222 F CA -1.372 56.682 58.000 0.090 0.000 0.972 222 F CB 1.264 40.311 39.000 0.077 0.000 1.150 222 F HN 0.168 nan 8.300 nan 0.000 0.467 223 R N 5.599 125.812 120.500 -0.477 0.000 2.522 223 R HA 0.373 4.713 4.340 -0.001 0.000 0.273 223 R C -1.392 174.576 176.300 -0.552 0.000 1.133 223 R CA -0.719 55.136 56.100 -0.408 0.000 0.969 223 R CB 1.503 31.719 30.300 -0.140 0.000 1.235 223 R HN 0.826 nan 8.270 nan 0.000 0.433 224 R N 3.527 123.743 120.500 -0.473 0.000 2.357 224 R HA 0.299 4.639 4.340 -0.001 0.000 0.296 224 R C -0.103 176.113 176.300 -0.141 0.000 1.052 224 R CA -0.704 55.215 56.100 -0.300 0.000 0.988 224 R CB 0.716 30.901 30.300 -0.190 0.000 1.025 224 R HN 0.300 nan 8.270 nan 0.000 0.469 225 I N 2.052 122.573 120.570 -0.082 0.000 2.308 225 I HA -0.013 4.156 4.170 -0.001 0.000 0.293 225 I C 1.219 177.319 176.117 -0.028 0.000 1.078 225 I CA 0.555 61.828 61.300 -0.046 0.000 1.292 225 I CB 1.154 39.136 38.000 -0.032 0.000 1.423 225 I HN 0.606 nan 8.210 nan 0.000 0.493 226 T N 3.896 118.434 114.554 -0.027 0.000 2.619 226 T HA 0.139 4.488 4.350 -0.001 0.000 0.330 226 T C 1.506 176.200 174.700 -0.009 0.000 1.037 226 T CA 0.498 62.589 62.100 -0.015 0.000 1.005 226 T CB 0.510 69.369 68.868 -0.015 0.000 1.084 226 T HN 0.753 nan 8.240 nan 0.000 0.521 227 G N 0.080 108.877 108.800 -0.005 0.000 2.395 227 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.214 227 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.214 227 G C 1.956 176.853 174.900 -0.005 0.000 1.177 227 G CA 1.005 46.103 45.100 -0.003 0.000 0.794 227 G HN 0.802 nan 8.290 nan 0.000 0.532 228 S N 1.452 117.148 115.700 -0.006 0.000 2.345 228 S HA 0.168 4.638 4.470 -0.001 0.000 0.219 228 S C 2.639 177.233 174.600 -0.009 0.000 1.031 228 S CA 1.441 59.637 58.200 -0.007 0.000 0.984 228 S CB -0.661 62.535 63.200 -0.006 0.000 0.874 228 S HN 0.526 nan 8.310 nan 0.000 0.451 229 A N 1.881 124.694 122.820 -0.011 0.000 1.969 229 A HA 0.152 4.472 4.320 -0.001 0.000 0.218 229 A C 2.227 179.801 177.584 -0.017 0.000 1.169 229 A CA 1.225 53.254 52.037 -0.014 0.000 0.635 229 A CB -0.900 18.091 19.000 -0.015 0.000 0.810 229 A HN 0.564 nan 8.150 nan 0.000 0.445 230 L N -0.791 120.422 121.223 -0.016 0.000 2.013 230 L HA -0.291 4.049 4.340 -0.001 0.000 0.212 230 L C 2.663 179.522 176.870 -0.018 0.000 1.073 230 L CA 2.019 56.848 54.840 -0.018 0.000 0.753 230 L CB -0.368 41.683 42.059 -0.012 0.000 0.890 230 L HN 0.362 nan 8.230 nan 0.000 0.432 231 Q N -0.105 119.686 119.800 -0.014 0.000 2.112 231 Q HA -0.271 4.069 4.340 -0.001 0.000 0.206 231 Q C 2.289 178.280 176.000 -0.016 0.000 0.987 231 Q CA 1.920 57.715 55.803 -0.013 0.000 0.858 231 Q CB -0.574 28.158 28.738 -0.010 0.000 0.905 231 Q HN 0.745 nan 8.270 nan 0.000 0.420 232 A N -0.045 122.765 122.820 -0.016 0.000 2.032 232 A HA -0.163 4.156 4.320 -0.001 0.000 0.221 232 A C 1.803 179.374 177.584 -0.022 0.000 1.165 232 A CA 1.405 53.432 52.037 -0.017 0.000 0.645 232 A CB -0.195 18.796 19.000 -0.015 0.000 0.807 232 A HN 0.304 nan 8.150 nan 0.000 0.453 233 L N -1.902 119.305 121.223 -0.027 0.000 2.672 233 L HA 0.335 4.675 4.340 -0.001 0.000 0.236 233 L C 0.543 177.390 176.870 -0.038 0.000 1.092 233 L CA -0.096 54.722 54.840 -0.037 0.000 0.887 233 L CB -0.397 41.632 42.059 -0.050 0.000 1.168 233 L HN 0.298 nan 8.230 nan 0.000 0.502 234 L N 0.385 121.590 121.223 -0.030 0.000 2.483 234 L HA 0.117 4.457 4.340 -0.001 0.000 0.276 234 L C 0.211 177.066 176.870 -0.025 0.000 1.213 234 L CA 0.340 55.164 54.840 -0.026 0.000 0.843 234 L CB 0.788 42.836 42.059 -0.019 0.000 1.107 234 L HN -0.129 nan 8.230 nan 0.000 0.487 235 V N 4.831 124.730 119.914 -0.025 0.000 2.530 235 V HA 0.198 4.317 4.120 -0.001 0.000 0.282 235 V C -0.053 176.030 176.094 -0.018 0.000 1.048 235 V CA -0.560 61.725 62.300 -0.024 0.000 0.997 235 V CB 1.175 32.981 31.823 -0.027 0.000 0.987 235 V HN 0.952 nan 8.190 nan 0.000 0.477 236 D N 4.293 124.683 120.400 -0.017 0.000 2.382 236 D HA 0.359 4.998 4.640 -0.001 0.000 0.245 236 D C 0.128 176.420 176.300 -0.013 0.000 1.120 236 D CA 0.205 54.197 54.000 -0.014 0.000 0.890 236 D CB 0.947 41.739 40.800 -0.013 0.000 1.201 236 D HN 0.840 nan 8.370 nan 0.000 0.433 237 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 237 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 237 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 237 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 237 Q HN 0.000 nan 8.270 nan 0.000 0.481