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 3h6f_1_F DATA FIRST_RESID 8 DATA SEQUENCE SPEQAMRERS ELARKGIARA KSVVALAYAG GVLFVAENPS RSLQKISELY DATA SEQUENCE DRVGFAAAGK FNEFDNLRRG GIQFADTRGY AYDRRDVTGR QLANVYAQTL DATA SEQUENCE GTIFTEQAKP YEVELCVAEV AHYGETKRPE LYRITYDGSI ADEPHFVVMG DATA SEQUENCE GTTEPIANAL KESYAENASL TDALRIAVAA LRAGXXXXXX XXXXXLGVAS DATA SEQUENCE LEVAVLDANR PRRAFRRITG SALQALL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.601 174.600 0.002 0.000 1.055 8 S CA 0.000 58.201 58.200 0.001 0.000 1.107 8 S CB 0.000 63.203 63.200 0.005 0.000 0.593 9 P HA -0.079 nan 4.420 nan 0.000 0.220 9 P C 0.993 178.303 177.300 0.016 0.000 1.148 9 P CA 1.009 64.113 63.100 0.006 0.000 0.803 9 P CB 0.188 31.893 31.700 0.009 0.000 0.782 10 E N -0.334 119.878 120.200 0.020 0.000 2.230 10 E HA -0.157 4.193 4.350 0.000 0.000 0.192 10 E C 2.168 178.786 176.600 0.031 0.000 0.987 10 E CA 0.374 56.792 56.400 0.031 0.000 0.841 10 E CB 0.123 29.840 29.700 0.028 0.000 0.783 10 E HN 0.040 nan 8.360 nan 0.000 0.481 11 Q N 0.401 120.213 119.800 0.019 0.000 2.123 11 Q HA -0.017 4.324 4.340 0.000 0.000 0.199 11 Q C 1.792 177.798 176.000 0.009 0.000 0.966 11 Q CA 1.623 57.435 55.803 0.015 0.000 0.845 11 Q CB -0.200 28.543 28.738 0.008 0.000 0.907 11 Q HN 0.267 nan 8.270 nan 0.000 0.439 12 A N 0.036 122.854 122.820 -0.002 0.000 1.902 12 A HA -0.153 4.167 4.320 0.000 0.000 0.217 12 A C 2.049 179.614 177.584 -0.032 0.000 1.181 12 A CA 1.544 53.564 52.037 -0.027 0.000 0.623 12 A CB -0.509 18.467 19.000 -0.040 0.000 0.818 12 A HN 0.417 nan 8.150 nan 0.000 0.443 13 M N -1.101 118.507 119.600 0.014 0.000 2.159 13 M HA -0.088 4.392 4.480 0.000 0.000 0.263 13 M C 2.286 178.674 176.300 0.148 0.000 1.063 13 M CA 1.389 56.742 55.300 0.089 0.000 1.110 13 M CB -0.798 31.880 32.600 0.131 0.000 1.374 13 M HN 0.457 nan 8.290 nan 0.000 0.411 14 R N -0.134 120.423 120.500 0.095 0.000 2.075 14 R HA -0.080 4.260 4.340 0.000 0.000 0.226 14 R C 1.906 178.249 176.300 0.072 0.000 1.114 14 R CA 0.998 57.156 56.100 0.096 0.000 0.972 14 R CB 0.093 30.431 30.300 0.063 0.000 0.869 14 R HN 0.443 nan 8.270 nan 0.000 0.437 15 E N -0.275 119.945 120.200 0.034 0.000 2.150 15 E HA -0.155 4.195 4.350 0.000 0.000 0.193 15 E C 2.075 178.673 176.600 -0.004 0.000 0.985 15 E CA 0.797 57.202 56.400 0.009 0.000 0.814 15 E CB 0.124 29.820 29.700 -0.007 0.000 0.752 15 E HN 0.244 nan 8.360 nan 0.000 0.466 16 R N 0.186 120.674 120.500 -0.020 0.000 2.073 16 R HA -0.030 4.310 4.340 0.000 0.000 0.229 16 R C 2.575 178.925 176.300 0.083 0.000 1.120 16 R CA 1.058 57.117 56.100 -0.069 0.000 0.967 16 R CB -0.246 29.845 30.300 -0.347 0.000 0.862 16 R HN -0.028 nan 8.270 nan 0.000 0.436 17 S N 0.424 116.268 115.700 0.240 0.000 2.399 17 S HA -0.158 4.312 4.470 0.000 0.000 0.231 17 S C 1.721 176.315 174.600 -0.010 0.000 1.022 17 S CA 1.356 59.732 58.200 0.293 0.000 0.983 17 S CB 0.009 63.458 63.200 0.414 0.000 0.803 17 S HN 0.188 nan 8.310 nan 0.000 0.480 18 E N 0.995 121.203 120.200 0.013 0.000 2.076 18 E HA 0.082 4.432 4.350 0.000 0.000 0.190 18 E C 1.924 178.486 176.600 -0.063 0.000 0.979 18 E CA 0.626 57.012 56.400 -0.023 0.000 0.807 18 E CB -0.403 29.300 29.700 0.005 0.000 0.761 18 E HN 0.505 nan 8.360 nan 0.000 0.454 19 L N -0.358 120.832 121.223 -0.054 0.000 2.046 19 L HA -0.181 4.159 4.340 0.000 0.000 0.208 19 L C 2.105 178.921 176.870 -0.090 0.000 1.077 19 L CA 1.568 56.376 54.840 -0.053 0.000 0.747 19 L CB -0.258 41.781 42.059 -0.035 0.000 0.896 19 L HN 0.231 nan 8.230 nan 0.000 0.432 20 A N -0.506 122.211 122.820 -0.172 0.000 1.897 20 A HA -0.206 4.114 4.320 0.000 0.000 0.215 20 A C 2.403 179.777 177.584 -0.349 0.000 1.181 20 A CA 1.337 53.206 52.037 -0.281 0.000 0.620 20 A CB -0.559 18.152 19.000 -0.483 0.000 0.821 20 A HN 0.410 nan 8.150 nan 0.000 0.443 21 R N -0.015 120.228 120.500 -0.428 0.000 2.096 21 R HA -0.113 4.227 4.340 0.000 0.000 0.235 21 R C 1.929 178.178 176.300 -0.084 0.000 1.127 21 R CA 1.688 57.654 56.100 -0.224 0.000 0.968 21 R CB -0.182 30.044 30.300 -0.124 0.000 0.861 21 R HN 0.496 nan 8.270 nan 0.000 0.440 22 K N -1.113 119.243 120.400 -0.074 0.000 2.155 22 K HA -0.027 4.293 4.320 0.000 0.000 0.203 22 K C 1.950 178.538 176.600 -0.020 0.000 1.052 22 K CA 1.114 57.382 56.287 -0.032 0.000 0.948 22 K CB -0.066 32.419 32.500 -0.025 0.000 0.728 22 K HN 0.297 nan 8.250 nan 0.000 0.448 23 G N 1.190 109.973 108.800 -0.029 0.000 2.421 23 G HA2 -0.175 3.785 3.960 0.000 0.000 0.217 23 G HA3 -0.175 3.785 3.960 0.000 0.000 0.217 23 G C 1.457 176.368 174.900 0.017 0.000 1.143 23 G CA 0.409 45.506 45.100 -0.005 0.000 0.784 23 G HN 0.116 nan 8.290 nan 0.000 0.541 24 I N 1.145 121.722 120.570 0.012 0.000 2.406 24 I HA -0.017 4.153 4.170 0.000 0.000 0.249 24 I C 3.156 179.295 176.117 0.036 0.000 1.122 24 I CA 0.784 62.108 61.300 0.040 0.000 1.431 24 I CB -0.069 37.963 38.000 0.053 0.000 1.087 24 I HN 0.199 nan 8.210 nan 0.000 0.424 25 A N 0.707 123.540 122.820 0.022 0.000 2.015 25 A HA -0.141 4.179 4.320 0.000 0.000 0.219 25 A C 2.314 179.912 177.584 0.023 0.000 1.163 25 A CA 1.316 53.366 52.037 0.022 0.000 0.646 25 A CB -0.461 18.549 19.000 0.016 0.000 0.806 25 A HN 0.306 nan 8.150 nan 0.000 0.448 26 R N -0.824 119.689 120.500 0.022 0.000 2.276 26 R HA 0.288 4.628 4.340 0.000 0.000 0.196 26 R C 0.825 177.145 176.300 0.033 0.000 0.961 26 R CA 0.428 56.542 56.100 0.023 0.000 1.024 26 R CB -0.040 30.270 30.300 0.018 0.000 0.940 26 R HN 0.484 nan 8.270 nan 0.000 0.480 27 A N 0.953 123.800 122.820 0.046 0.000 2.264 27 A HA 0.345 4.665 4.320 0.000 0.000 0.304 27 A C -0.411 177.206 177.584 0.054 0.000 1.100 27 A CA -0.525 51.550 52.037 0.064 0.000 0.839 27 A CB 0.567 19.626 19.000 0.097 0.000 1.121 27 A HN 0.088 nan 8.150 nan 0.000 0.496 28 K N 0.459 120.895 120.400 0.061 0.000 2.276 28 K HA 0.328 4.648 4.320 0.000 0.000 0.259 28 K C -0.024 176.598 176.600 0.037 0.000 1.001 28 K CA 0.092 56.407 56.287 0.046 0.000 0.927 28 K CB 0.470 33.000 32.500 0.051 0.000 0.969 28 K HN 0.625 nan 8.250 nan 0.000 0.490 29 S N 0.604 116.319 115.700 0.026 0.000 2.616 29 S HA 0.415 4.885 4.470 0.000 0.000 0.277 29 S C -0.653 173.955 174.600 0.013 0.000 1.234 29 S CA -0.949 57.261 58.200 0.017 0.000 1.028 29 S CB 1.244 64.454 63.200 0.017 0.000 0.988 29 S HN 0.278 nan 8.310 nan 0.000 0.522 30 V N 2.353 122.270 119.914 0.006 0.000 2.686 30 V HA 0.616 4.736 4.120 0.000 0.000 0.306 30 V C -0.490 175.628 176.094 0.040 0.000 1.065 30 V CA -0.882 61.426 62.300 0.014 0.000 0.894 30 V CB 1.609 33.411 31.823 -0.034 0.000 1.004 30 V HN 0.765 nan 8.190 nan 0.000 0.424 31 V N 0.938 120.893 119.914 0.069 0.000 2.680 31 V HA 1.055 5.175 4.120 0.000 0.000 0.309 31 V C -0.105 176.064 176.094 0.125 0.000 1.052 31 V CA -0.840 61.509 62.300 0.081 0.000 0.908 31 V CB 1.715 33.563 31.823 0.042 0.000 1.001 31 V HN 1.301 nan 8.190 nan 0.000 0.431 32 A N 5.334 128.223 122.820 0.115 0.000 2.353 32 A HA 0.940 5.260 4.320 0.000 0.000 0.299 32 A C -0.960 176.643 177.584 0.031 0.000 1.089 32 A CA -0.588 51.473 52.037 0.040 0.000 0.736 32 A CB 1.250 20.314 19.000 0.106 0.000 1.195 32 A HN 1.889 nan 8.150 nan 0.000 0.447 33 L N 0.076 121.298 121.223 -0.001 0.000 2.409 33 L HA 0.970 5.310 4.340 0.000 0.000 0.262 33 L C 0.012 176.977 176.870 0.159 0.000 0.992 33 L CA -0.906 54.017 54.840 0.138 0.000 0.817 33 L CB 1.507 43.721 42.059 0.259 0.000 1.350 33 L HN 0.804 nan 8.230 nan 0.000 0.411 34 A N 1.834 124.803 122.820 0.247 0.000 2.401 34 A HA 0.630 4.950 4.320 0.000 0.000 0.259 34 A C -0.721 177.058 177.584 0.326 0.000 1.103 34 A CA 0.049 52.228 52.037 0.237 0.000 0.789 34 A CB -0.208 18.918 19.000 0.211 0.000 1.035 34 A HN 1.042 nan 8.150 nan 0.000 0.491 35 Y N -0.901 119.430 120.300 0.052 0.000 2.698 35 Y HA 0.654 5.204 4.550 0.000 0.000 0.332 35 Y C 1.004 176.904 175.900 -0.001 0.000 1.119 35 Y CA -0.467 57.636 58.100 0.006 0.000 1.109 35 Y CB 0.989 39.438 38.460 -0.018 0.000 1.308 35 Y HN 0.619 nan 8.280 nan 0.000 0.499 36 A N 0.736 123.479 122.820 -0.128 0.000 1.940 36 A HA 0.006 4.326 4.320 0.000 0.000 0.219 36 A C 1.845 179.167 177.584 -0.437 0.000 1.176 36 A CA 1.919 53.833 52.037 -0.205 0.000 0.631 36 A CB -1.614 17.353 19.000 -0.054 0.000 0.814 36 A HN 1.188 nan 8.150 nan 0.000 0.446 37 G N -2.399 105.822 108.800 -0.965 0.000 3.042 37 G HA2 0.465 4.425 3.960 0.000 0.000 0.212 37 G HA3 0.465 4.425 3.960 0.000 0.000 0.212 37 G C 0.663 175.098 174.900 -0.776 0.000 1.166 37 G CA 0.767 45.404 45.100 -0.771 0.000 0.767 37 G HN 1.415 nan 8.290 nan 0.000 0.546 38 G N -1.267 106.961 108.800 -0.953 0.000 2.384 38 G HA2 0.229 4.189 3.960 0.000 0.000 0.150 38 G HA3 0.229 4.189 3.960 0.000 0.000 0.150 38 G C -1.494 173.322 174.900 -0.140 0.000 1.269 38 G CA -0.018 44.867 45.100 -0.358 0.000 1.094 38 G HN 0.586 nan 8.290 nan 0.000 0.467 39 V N 0.673 120.626 119.914 0.064 0.000 2.715 39 V HA 0.789 4.909 4.120 0.000 0.000 0.310 39 V C -0.631 175.443 176.094 -0.033 0.000 1.054 39 V CA -0.656 61.646 62.300 0.002 0.000 0.928 39 V CB 1.640 33.331 31.823 -0.220 0.000 1.007 39 V HN 0.931 nan 8.190 nan 0.000 0.437 40 L N 3.980 125.110 121.223 -0.155 0.000 2.341 40 L HA 0.720 5.060 4.340 0.000 0.000 0.278 40 L C -1.384 175.299 176.870 -0.311 0.000 1.005 40 L CA 0.098 54.812 54.840 -0.210 0.000 0.818 40 L CB 1.345 43.279 42.059 -0.209 0.000 1.259 40 L HN 0.464 nan 8.230 nan 0.000 0.418 41 F N 4.714 124.686 119.950 0.036 0.000 2.467 41 F HA 0.681 5.208 4.527 0.000 0.000 0.336 41 F C -0.315 175.493 175.800 0.013 0.000 1.123 41 F CA -0.769 57.257 58.000 0.044 0.000 0.964 41 F CB 2.005 41.058 39.000 0.088 0.000 1.136 41 F HN 0.088 nan 8.300 nan 0.000 0.447 42 V N 2.897 122.927 119.914 0.193 0.000 2.577 42 V HA 0.870 4.990 4.120 0.000 0.000 0.303 42 V C -0.563 175.586 176.094 0.091 0.000 1.042 42 V CA -0.812 61.549 62.300 0.102 0.000 0.872 42 V CB 1.510 33.359 31.823 0.042 0.000 0.998 42 V HN 0.905 nan 8.190 nan 0.000 0.423 43 A N 3.130 125.994 122.820 0.074 0.000 2.435 43 A HA 0.770 5.090 4.320 0.000 0.000 0.304 43 A C -0.551 177.060 177.584 0.045 0.000 1.064 43 A CA -0.648 51.421 52.037 0.054 0.000 0.727 43 A CB 1.556 20.585 19.000 0.049 0.000 1.284 43 A HN 0.818 nan 8.150 nan 0.000 0.415 44 E N 1.267 121.490 120.200 0.037 0.000 1.996 44 E HA 0.284 4.634 4.350 0.000 0.000 0.280 44 E C -1.004 175.622 176.600 0.043 0.000 1.092 44 E CA -0.129 56.291 56.400 0.033 0.000 0.862 44 E CB 0.193 29.909 29.700 0.027 0.000 1.066 44 E HN 0.506 nan 8.360 nan 0.000 0.396 45 N N 5.527 124.253 118.700 0.042 0.000 2.571 45 N HA 0.206 4.946 4.740 0.000 0.000 0.286 45 N C -2.219 173.309 175.510 0.030 0.000 1.138 45 N CA -1.594 51.485 53.050 0.047 0.000 0.859 45 N CB 1.625 40.153 38.487 0.069 0.000 1.414 45 N HN 0.204 nan 8.380 nan 0.000 0.529 46 P HA -0.030 nan 4.420 nan 0.000 0.222 46 P C 0.281 177.581 177.300 -0.001 0.000 1.153 46 P CA 0.367 63.471 63.100 0.007 0.000 0.798 46 P CB 0.331 32.033 31.700 0.002 0.000 0.796 47 S N 0.015 115.710 115.700 -0.008 0.000 2.564 47 S HA 0.120 4.590 4.470 0.000 0.000 0.278 47 S C 1.191 175.786 174.600 -0.009 0.000 1.333 47 S CA -0.435 57.749 58.200 -0.027 0.000 1.048 47 S CB 0.501 63.660 63.200 -0.068 0.000 0.900 47 S HN -0.025 nan 8.310 nan 0.000 0.505 48 R N 2.253 122.745 120.500 -0.012 0.000 2.290 48 R HA 0.210 4.550 4.340 0.000 0.000 0.197 48 R C 1.384 177.688 176.300 0.006 0.000 0.913 48 R CA 0.567 56.669 56.100 0.004 0.000 1.040 48 R CB 0.033 30.335 30.300 0.003 0.000 0.992 48 R HN 0.628 nan 8.270 nan 0.000 0.500 49 S N -0.093 115.595 115.700 -0.020 0.000 2.591 49 S HA 0.230 4.700 4.470 0.000 0.000 0.235 49 S C 0.311 174.892 174.600 -0.032 0.000 1.074 49 S CA -0.172 58.014 58.200 -0.023 0.000 0.925 49 S CB 0.396 63.567 63.200 -0.048 0.000 0.818 49 S HN 0.110 nan 8.310 nan 0.000 0.535 50 L N 4.012 125.157 121.223 -0.130 0.000 2.433 50 L HA 0.239 4.579 4.340 0.000 0.000 0.284 50 L C -0.116 176.799 176.870 0.074 0.000 1.120 50 L CA -0.285 54.402 54.840 -0.255 0.000 0.879 50 L CB 0.086 41.694 42.059 -0.752 0.000 1.232 50 L HN 0.203 nan 8.230 nan 0.000 0.454 51 Q N 3.597 123.578 119.800 0.301 0.000 2.288 51 Q HA 0.181 4.522 4.340 0.000 0.000 0.254 51 Q C 0.156 176.468 176.000 0.520 0.000 0.932 51 Q CA -0.107 55.900 55.803 0.340 0.000 0.902 51 Q CB 1.866 30.765 28.738 0.269 0.000 1.203 51 Q HN 0.546 nan 8.270 nan 0.000 0.415 52 K N 1.118 121.724 120.400 0.344 0.000 2.367 52 K HA 0.305 4.625 4.320 0.000 0.000 0.195 52 K C 0.346 176.968 176.600 0.036 0.000 1.060 52 K CA 0.320 56.735 56.287 0.213 0.000 1.022 52 K CB 0.792 33.340 32.500 0.080 0.000 0.894 52 K HN 0.453 nan 8.250 nan 0.000 0.540 53 I N 0.325 120.955 120.570 0.101 0.000 2.509 53 I HA 0.226 4.396 4.170 0.000 0.000 0.293 53 I C -0.467 175.727 176.117 0.129 0.000 1.020 53 I CA -0.680 60.633 61.300 0.021 0.000 1.088 53 I CB 2.143 40.164 38.000 0.035 0.000 1.267 53 I HN -0.155 nan 8.210 nan 0.000 0.430 54 S N 3.595 119.287 115.700 -0.013 0.000 2.588 54 S HA 0.272 4.742 4.470 0.000 0.000 0.269 54 S C -1.380 172.739 174.600 -0.801 0.000 1.157 54 S CA -0.738 57.255 58.200 -0.345 0.000 0.824 54 S CB 1.708 64.828 63.200 -0.134 0.000 1.126 54 S HN 0.677 nan 8.310 nan 0.000 0.464 55 E N 2.256 121.715 120.200 -1.235 0.000 2.316 55 E HA 0.331 4.681 4.350 0.000 0.000 0.275 55 E C 0.150 176.578 176.600 -0.286 0.000 1.029 55 E CA -0.297 55.583 56.400 -0.866 0.000 0.871 55 E CB 0.604 29.866 29.700 -0.730 0.000 1.022 55 E HN 0.648 nan 8.360 nan 0.000 0.418 56 L N 3.829 125.018 121.223 -0.058 0.000 2.347 56 L HA 0.212 4.552 4.340 0.000 0.000 0.196 56 L C 0.219 177.212 176.870 0.205 0.000 1.072 56 L CA 0.190 55.071 54.840 0.068 0.000 0.817 56 L CB 0.300 42.457 42.059 0.164 0.000 1.029 56 L HN 0.604 nan 8.230 nan 0.000 0.478 57 Y N -0.938 119.386 120.300 0.040 0.000 2.974 57 Y HA 0.149 4.699 4.550 0.000 0.000 0.310 57 Y C 0.469 176.413 175.900 0.074 0.000 1.551 57 Y CA -0.984 57.150 58.100 0.056 0.000 1.084 57 Y CB 0.599 39.103 38.460 0.073 0.000 1.446 57 Y HN -0.122 nan 8.280 nan 0.000 0.472 58 D N -0.010 120.299 120.400 -0.153 0.000 2.104 58 D HA -0.099 4.541 4.640 0.000 0.000 0.194 58 D C 1.154 177.487 176.300 0.055 0.000 0.994 58 D CA 1.611 55.567 54.000 -0.074 0.000 0.830 58 D CB 0.183 40.934 40.800 -0.082 0.000 0.959 58 D HN 0.284 nan 8.370 nan 0.000 0.452 59 R N -0.047 120.505 120.500 0.086 0.000 2.472 59 R HA 0.254 4.594 4.340 0.000 0.000 0.279 59 R C -0.298 176.099 176.300 0.162 0.000 0.953 59 R CA -0.122 56.014 56.100 0.061 0.000 1.088 59 R CB 0.678 30.898 30.300 -0.134 0.000 1.197 59 R HN 0.030 nan 8.270 nan 0.000 0.536 60 V N 0.492 120.541 119.914 0.226 0.000 2.417 60 V HA 0.701 4.821 4.120 0.000 0.000 0.291 60 V C 0.535 176.807 176.094 0.296 0.000 1.024 60 V CA -0.921 61.541 62.300 0.269 0.000 0.861 60 V CB 1.756 33.736 31.823 0.262 0.000 0.985 60 V HN 0.261 nan 8.190 nan 0.000 0.436 61 G N 2.534 111.565 108.800 0.385 0.000 2.511 61 G HA2 0.749 4.709 3.960 0.000 0.000 0.318 61 G HA3 0.749 4.709 3.960 0.000 0.000 0.318 61 G C -1.763 173.321 174.900 0.306 0.000 1.210 61 G CA -0.531 44.800 45.100 0.385 0.000 0.969 61 G HN 0.512 nan 8.290 nan 0.000 0.484 62 F N 0.397 120.248 119.950 -0.165 0.000 2.565 62 F HA 0.764 5.291 4.527 0.000 0.000 0.313 62 F C -0.295 175.229 175.800 -0.461 0.000 1.091 62 F CA -0.714 57.167 58.000 -0.199 0.000 0.915 62 F CB 2.327 41.255 39.000 -0.120 0.000 1.208 62 F HN 0.781 nan 8.300 nan 0.000 0.453 63 A N 3.629 125.891 122.820 -0.930 0.000 2.517 63 A HA 0.946 5.266 4.320 0.000 0.000 0.297 63 A C -1.849 175.133 177.584 -1.002 0.000 1.050 63 A CA -0.070 51.505 52.037 -0.770 0.000 0.694 63 A CB 1.221 19.981 19.000 -0.401 0.000 1.277 63 A HN 1.658 nan 8.150 nan 0.000 0.400 64 A N 0.398 122.681 122.820 -0.895 0.000 2.587 64 A HA 1.022 5.342 4.320 0.000 0.000 0.293 64 A C -0.519 176.552 177.584 -0.854 0.000 1.087 64 A CA -0.037 51.426 52.037 -0.957 0.000 0.692 64 A CB 1.406 19.670 19.000 -1.228 0.000 1.291 64 A HN 2.607 nan 8.150 nan 0.000 0.407 65 A N -0.189 122.300 122.820 -0.552 0.000 2.449 65 A HA 1.012 5.332 4.320 0.000 0.000 0.302 65 A C 0.274 177.863 177.584 0.008 0.000 1.048 65 A CA 0.282 52.179 52.037 -0.234 0.000 0.708 65 A CB 1.231 20.169 19.000 -0.103 0.000 1.274 65 A HN 2.869 nan 8.150 nan 0.000 0.410 66 G N 0.637 109.578 108.800 0.235 0.000 2.236 66 G HA2 0.160 4.120 3.960 0.000 0.000 0.231 66 G HA3 0.160 4.120 3.960 0.000 0.000 0.231 66 G C -0.627 174.489 174.900 0.359 0.000 1.334 66 G CA -0.328 44.938 45.100 0.278 0.000 1.137 66 G HN 0.854 nan 8.290 nan 0.000 0.482 67 K N 0.424 120.937 120.400 0.188 0.000 2.349 67 K HA 0.449 4.769 4.320 0.000 0.000 0.288 67 K C 1.188 177.630 176.600 -0.263 0.000 1.058 67 K CA -0.322 55.971 56.287 0.011 0.000 0.953 67 K CB 0.308 32.770 32.500 -0.064 0.000 0.997 67 K HN 0.408 nan 8.250 nan 0.000 0.477 68 F N 5.089 124.720 119.950 -0.530 0.000 2.043 68 F HA -0.330 4.197 4.527 -0.000 0.000 0.297 68 F C 1.675 176.984 175.800 -0.817 0.000 1.121 68 F CA 2.651 60.022 58.000 -1.049 0.000 1.199 68 F CB -0.370 38.312 39.000 -0.531 0.000 0.968 68 F HN 0.845 nan 8.300 nan 0.000 0.478 69 N N -0.573 117.889 118.700 -0.397 0.000 2.258 69 N HA -0.228 4.512 4.740 0.000 0.000 0.187 69 N C 1.441 176.676 175.510 -0.458 0.000 1.012 69 N CA 1.799 54.631 53.050 -0.365 0.000 0.870 69 N CB -0.615 37.782 38.487 -0.150 0.000 0.977 69 N HN 0.536 nan 8.380 nan 0.000 0.434 70 E N -0.207 119.672 120.200 -0.535 0.000 2.086 70 E HA -0.081 4.269 4.350 0.000 0.000 0.190 70 E C 1.459 177.890 176.600 -0.281 0.000 0.975 70 E CA 1.066 57.079 56.400 -0.645 0.000 0.813 70 E CB -0.173 28.965 29.700 -0.936 0.000 0.768 70 E HN 0.688 nan 8.360 nan 0.000 0.457 71 F N 0.616 120.441 119.950 -0.207 0.000 2.512 71 F HA 0.154 4.681 4.527 0.000 0.000 0.296 71 F C 1.561 177.287 175.800 -0.124 0.000 1.110 71 F CA 0.620 58.587 58.000 -0.055 0.000 1.446 71 F CB -0.401 38.617 39.000 0.030 0.000 1.092 71 F HN -0.151 nan 8.300 nan 0.000 0.554 72 D N 0.757 120.893 120.400 -0.440 0.000 2.183 72 D HA -0.182 4.458 4.640 0.000 0.000 0.203 72 D C 1.972 178.144 176.300 -0.213 0.000 0.969 72 D CA 1.213 54.949 54.000 -0.439 0.000 0.842 72 D CB -0.249 39.979 40.800 -0.953 0.000 0.957 72 D HN 0.265 nan 8.370 nan 0.000 0.484 73 N N -0.606 117.999 118.700 -0.158 0.000 2.166 73 N HA -0.068 4.673 4.740 0.000 0.000 0.186 73 N C 1.646 177.196 175.510 0.066 0.000 1.019 73 N CA 0.922 53.960 53.050 -0.020 0.000 0.856 73 N CB -0.067 38.449 38.487 0.048 0.000 0.993 73 N HN 0.220 nan 8.380 nan 0.000 0.426 74 L N -0.350 120.951 121.223 0.131 0.000 2.179 74 L HA 0.038 4.378 4.340 0.000 0.000 0.208 74 L C 2.569 179.489 176.870 0.082 0.000 1.096 74 L CA 0.482 55.451 54.840 0.215 0.000 0.779 74 L CB -0.324 41.897 42.059 0.270 0.000 0.922 74 L HN 0.218 nan 8.230 nan 0.000 0.443 75 R N 0.564 120.932 120.500 -0.220 0.000 2.075 75 R HA -0.125 4.215 4.340 0.000 0.000 0.232 75 R C 2.441 178.584 176.300 -0.262 0.000 1.126 75 R CA 1.252 56.970 56.100 -0.637 0.000 0.963 75 R CB 0.006 29.906 30.300 -0.667 0.000 0.858 75 R HN 0.269 nan 8.270 nan 0.000 0.435 76 R N -0.748 119.672 120.500 -0.132 0.000 2.075 76 R HA -0.050 4.290 4.340 0.000 0.000 0.232 76 R C 2.349 178.638 176.300 -0.017 0.000 1.126 76 R CA 1.323 57.384 56.100 -0.065 0.000 0.963 76 R CB -0.456 29.818 30.300 -0.044 0.000 0.858 76 R HN 0.357 nan 8.270 nan 0.000 0.435 77 G N -0.016 108.795 108.800 0.018 0.000 2.422 77 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 77 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 77 G C 1.417 176.333 174.900 0.027 0.000 1.140 77 G CA 0.762 45.887 45.100 0.040 0.000 0.775 77 G HN 0.452 nan 8.290 nan 0.000 0.545 78 G N 0.839 109.649 108.800 0.016 0.000 2.403 78 G HA2 -0.063 3.897 3.960 0.000 0.000 0.216 78 G HA3 -0.063 3.897 3.960 0.000 0.000 0.216 78 G C 1.719 176.633 174.900 0.023 0.000 1.154 78 G CA 0.516 45.580 45.100 -0.062 0.000 0.784 78 G HN 0.429 nan 8.290 nan 0.000 0.538 79 I N 0.116 120.690 120.570 0.007 0.000 2.252 79 I HA -0.145 4.025 4.170 0.000 0.000 0.245 79 I C 2.796 178.942 176.117 0.049 0.000 1.102 79 I CA 1.167 62.485 61.300 0.029 0.000 1.385 79 I CB -0.058 37.934 38.000 -0.014 0.000 1.064 79 I HN 0.168 nan 8.210 nan 0.000 0.414 80 Q N 0.946 120.771 119.800 0.041 0.000 2.084 80 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 80 Q C 2.054 178.084 176.000 0.049 0.000 0.978 80 Q CA 1.982 57.808 55.803 0.038 0.000 0.844 80 Q CB -0.526 28.235 28.738 0.038 0.000 0.898 80 Q HN 0.473 nan 8.270 nan 0.000 0.426 81 F N 0.208 120.115 119.950 -0.072 0.000 2.075 81 F HA -0.090 4.437 4.527 0.000 0.000 0.297 81 F C 1.969 177.706 175.800 -0.105 0.000 1.113 81 F CA 1.691 59.635 58.000 -0.093 0.000 1.218 81 F CB -0.744 38.163 39.000 -0.154 0.000 0.984 81 F HN 0.146 nan 8.300 nan 0.000 0.472 82 A N -0.002 122.802 122.820 -0.027 0.000 1.908 82 A HA -0.228 4.092 4.320 0.000 0.000 0.218 82 A C 1.926 179.340 177.584 -0.282 0.000 1.181 82 A CA 2.180 54.076 52.037 -0.235 0.000 0.627 82 A CB -1.070 17.865 19.000 -0.109 0.000 0.818 82 A HN 0.469 nan 8.150 nan 0.000 0.445 83 D N -1.012 119.374 120.400 -0.023 0.000 2.183 83 D HA -0.047 4.593 4.640 0.000 0.000 0.203 83 D C 1.994 178.309 176.300 0.025 0.000 0.969 83 D CA 1.623 55.681 54.000 0.097 0.000 0.842 83 D CB -0.485 40.376 40.800 0.101 0.000 0.957 83 D HN 0.401 nan 8.370 nan 0.000 0.484 84 T N 0.770 115.278 114.554 -0.077 0.000 2.777 84 T HA -0.064 4.286 4.350 0.000 0.000 0.266 84 T C 1.929 176.579 174.700 -0.085 0.000 1.040 84 T CA 0.663 62.722 62.100 -0.069 0.000 1.141 84 T CB 0.200 68.996 68.868 -0.120 0.000 0.868 84 T HN 0.021 nan 8.240 nan 0.000 0.444 85 R N 0.819 121.159 120.500 -0.267 0.000 2.075 85 R HA 0.043 4.383 4.340 0.000 0.000 0.232 85 R C 2.811 179.109 176.300 -0.004 0.000 1.126 85 R CA 1.396 57.386 56.100 -0.184 0.000 0.963 85 R CB -1.256 28.758 30.300 -0.477 0.000 0.858 85 R HN 0.481 nan 8.270 nan 0.000 0.435 86 G N -0.535 108.226 108.800 -0.064 0.000 2.443 86 G HA2 -0.292 3.668 3.960 0.000 0.000 0.219 86 G HA3 -0.292 3.668 3.960 0.000 0.000 0.219 86 G C 1.354 176.343 174.900 0.149 0.000 1.131 86 G CA 0.399 45.546 45.100 0.079 0.000 0.775 86 G HN 0.342 nan 8.290 nan 0.000 0.547 87 Y N 1.508 121.812 120.300 0.006 0.000 2.269 87 Y HA 0.323 4.873 4.550 0.000 0.000 0.294 87 Y C 2.767 178.616 175.900 -0.085 0.000 1.120 87 Y CA 0.870 58.958 58.100 -0.019 0.000 1.159 87 Y CB -0.155 38.289 38.460 -0.026 0.000 1.024 87 Y HN 0.197 nan 8.280 nan 0.000 0.532 88 A N -1.331 121.392 122.820 -0.161 0.000 2.014 88 A HA 0.012 4.332 4.320 0.000 0.000 0.218 88 A C 0.888 178.053 177.584 -0.699 0.000 1.163 88 A CA 1.248 53.023 52.037 -0.436 0.000 0.652 88 A CB -0.564 18.197 19.000 -0.399 0.000 0.808 88 A HN 0.556 nan 8.150 nan 0.000 0.449 89 Y N -0.324 119.901 120.300 -0.125 0.000 2.797 89 Y HA 0.400 4.950 4.550 0.000 0.000 0.120 89 Y C -0.105 175.748 175.900 -0.079 0.000 0.876 89 Y CA -0.146 57.896 58.100 -0.098 0.000 1.835 89 Y CB 0.058 38.467 38.460 -0.085 0.000 1.190 89 Y HN 0.351 nan 8.280 nan 0.000 0.295 90 D N -1.841 118.650 120.400 0.151 0.000 2.579 90 D HA 0.355 4.995 4.640 0.000 0.000 0.257 90 D C -0.071 176.306 176.300 0.129 0.000 1.176 90 D CA -0.831 53.225 54.000 0.092 0.000 0.914 90 D CB 1.099 41.940 40.800 0.069 0.000 1.431 90 D HN 0.049 nan 8.370 nan 0.000 0.454 91 R N -0.586 120.014 120.500 0.166 0.000 2.189 91 R HA 0.011 4.351 4.340 0.000 0.000 0.223 91 R C 1.784 178.259 176.300 0.292 0.000 1.092 91 R CA 0.694 56.973 56.100 0.299 0.000 0.989 91 R CB -0.088 30.382 30.300 0.283 0.000 0.876 91 R HN 0.397 nan 8.270 nan 0.000 0.457 92 R N 0.913 121.513 120.500 0.167 0.000 2.276 92 R HA -0.103 4.237 4.340 0.000 0.000 0.203 92 R C 1.321 177.682 176.300 0.102 0.000 1.017 92 R CA 1.040 57.221 56.100 0.136 0.000 1.010 92 R CB 0.026 30.324 30.300 -0.004 0.000 0.900 92 R HN 0.112 nan 8.270 nan 0.000 0.469 93 D N -0.494 119.940 120.400 0.057 0.000 2.178 93 D HA -0.090 4.550 4.640 0.000 0.000 0.202 93 D C -0.096 176.181 176.300 -0.038 0.000 0.974 93 D CA 0.541 54.531 54.000 -0.018 0.000 0.841 93 D CB 0.287 41.053 40.800 -0.056 0.000 0.953 93 D HN -0.064 nan 8.370 nan 0.000 0.478 94 V N 1.699 121.582 119.914 -0.052 0.000 2.421 94 V HA 0.268 4.388 4.120 0.000 0.000 0.271 94 V C 0.643 176.763 176.094 0.044 0.000 1.031 94 V CA 0.441 62.671 62.300 -0.117 0.000 1.032 94 V CB 0.251 31.785 31.823 -0.482 0.000 1.009 94 V HN 0.359 nan 8.190 nan 0.000 0.477 95 T N 1.430 116.008 114.554 0.039 0.000 2.887 95 T HA 0.594 4.944 4.350 0.000 0.000 0.292 95 T C 1.186 175.923 174.700 0.062 0.000 1.087 95 T CA -0.032 62.117 62.100 0.081 0.000 1.009 95 T CB 1.847 70.754 68.868 0.065 0.000 1.203 95 T HN 0.514 nan 8.240 nan 0.000 0.518 96 G N -0.152 108.710 108.800 0.103 0.000 2.408 96 G HA2 -0.136 3.824 3.960 0.000 0.000 0.217 96 G HA3 -0.136 3.824 3.960 0.000 0.000 0.217 96 G C 1.444 176.223 174.900 -0.203 0.000 1.150 96 G CA 0.522 45.682 45.100 0.100 0.000 0.776 96 G HN 0.811 nan 8.290 nan 0.000 0.542 97 R N 0.021 120.373 120.500 -0.246 0.000 2.081 97 R HA -0.092 4.249 4.340 0.000 0.000 0.235 97 R C 2.553 178.671 176.300 -0.304 0.000 1.131 97 R CA 1.820 57.645 56.100 -0.458 0.000 0.960 97 R CB -0.318 29.889 30.300 -0.154 0.000 0.856 97 R HN 0.498 nan 8.270 nan 0.000 0.436 98 Q N 0.271 119.979 119.800 -0.152 0.000 2.046 98 Q HA -0.144 4.196 4.340 0.000 0.000 0.200 98 Q C 2.230 178.135 176.000 -0.157 0.000 0.975 98 Q CA 1.488 57.232 55.803 -0.099 0.000 0.836 98 Q CB -0.012 28.726 28.738 0.001 0.000 0.896 98 Q HN 0.375 nan 8.270 nan 0.000 0.428 99 L N -0.016 121.127 121.223 -0.133 0.000 2.093 99 L HA -0.144 4.196 4.340 0.000 0.000 0.208 99 L C 2.476 179.209 176.870 -0.229 0.000 1.085 99 L CA 0.991 55.700 54.840 -0.219 0.000 0.755 99 L CB -0.448 41.581 42.059 -0.049 0.000 0.904 99 L HN 0.274 nan 8.230 nan 0.000 0.435 100 A N -0.132 122.599 122.820 -0.149 0.000 1.902 100 A HA -0.237 4.083 4.320 0.000 0.000 0.217 100 A C 2.151 179.663 177.584 -0.121 0.000 1.181 100 A CA 1.893 53.874 52.037 -0.093 0.000 0.623 100 A CB -0.629 18.128 19.000 -0.406 0.000 0.818 100 A HN 0.435 nan 8.150 nan 0.000 0.443 101 N N 0.323 118.894 118.700 -0.215 0.000 2.120 101 N HA -0.122 4.618 4.740 0.000 0.000 0.188 101 N C 1.631 177.014 175.510 -0.211 0.000 1.024 101 N CA 1.735 54.675 53.050 -0.184 0.000 0.852 101 N CB -0.306 38.072 38.487 -0.182 0.000 1.003 101 N HN 0.208 nan 8.380 nan 0.000 0.424 102 V N 0.341 120.045 119.914 -0.351 0.000 2.427 102 V HA -0.180 3.940 4.120 0.000 0.000 0.248 102 V C 1.766 177.660 176.094 -0.332 0.000 1.051 102 V CA 1.193 63.188 62.300 -0.509 0.000 1.048 102 V CB -0.730 30.474 31.823 -1.033 0.000 0.666 102 V HN 0.236 nan 8.190 nan 0.000 0.456 103 Y N 0.655 120.847 120.300 -0.180 0.000 2.242 103 Y HA -0.036 4.514 4.550 0.000 0.000 0.291 103 Y C 2.502 178.353 175.900 -0.081 0.000 1.137 103 Y CA 0.719 58.766 58.100 -0.088 0.000 1.181 103 Y CB -1.030 37.424 38.460 -0.011 0.000 0.989 103 Y HN 0.190 nan 8.280 nan 0.000 0.527 104 A N -0.522 122.332 122.820 0.058 0.000 1.930 104 A HA -0.246 4.074 4.320 0.000 0.000 0.217 104 A C 2.146 179.707 177.584 -0.038 0.000 1.175 104 A CA 1.808 53.838 52.037 -0.011 0.000 0.627 104 A CB -0.632 18.342 19.000 -0.043 0.000 0.815 104 A HN 0.398 nan 8.150 nan 0.000 0.443 105 Q N -0.464 119.297 119.800 -0.065 0.000 2.046 105 Q HA -0.100 4.240 4.340 0.000 0.000 0.200 105 Q C 2.119 178.085 176.000 -0.056 0.000 0.975 105 Q CA 2.456 58.215 55.803 -0.074 0.000 0.836 105 Q CB -0.566 28.102 28.738 -0.116 0.000 0.896 105 Q HN 0.629 nan 8.270 nan 0.000 0.428 106 T N 0.545 115.068 114.554 -0.052 0.000 2.701 106 T HA -0.094 4.256 4.350 0.000 0.000 0.263 106 T C 1.738 176.412 174.700 -0.043 0.000 1.040 106 T CA 1.270 63.345 62.100 -0.043 0.000 1.147 106 T CB -0.319 68.546 68.868 -0.005 0.000 0.865 106 T HN 0.193 nan 8.240 nan 0.000 0.426 107 L N 0.768 121.988 121.223 -0.004 0.000 2.083 107 L HA 0.002 4.342 4.340 0.000 0.000 0.209 107 L C 2.994 179.879 176.870 0.026 0.000 1.083 107 L CA 1.245 56.085 54.840 0.000 0.000 0.752 107 L CB -0.883 41.197 42.059 0.036 0.000 0.899 107 L HN 0.388 nan 8.230 nan 0.000 0.433 108 G N -1.051 107.750 108.800 0.001 0.000 2.408 108 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 108 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 108 G C 1.572 176.518 174.900 0.077 0.000 1.150 108 G CA 1.197 46.311 45.100 0.023 0.000 0.776 108 G HN 0.276 nan 8.290 nan 0.000 0.542 109 T N 1.125 115.693 114.554 0.024 0.000 2.857 109 T HA 0.044 4.394 4.350 0.000 0.000 0.266 109 T C 2.383 177.088 174.700 0.009 0.000 1.048 109 T CA 0.603 62.710 62.100 0.012 0.000 1.139 109 T CB -0.063 68.791 68.868 -0.022 0.000 0.874 109 T HN 0.240 nan 8.240 nan 0.000 0.455 110 I N 0.295 120.851 120.570 -0.024 0.000 2.252 110 I HA -0.097 4.073 4.170 0.000 0.000 0.245 110 I C 2.080 178.227 176.117 0.051 0.000 1.102 110 I CA 1.219 62.475 61.300 -0.072 0.000 1.385 110 I CB -0.335 37.488 38.000 -0.294 0.000 1.064 110 I HN 0.141 nan 8.210 nan 0.000 0.414 111 F N 1.466 121.404 119.950 -0.021 0.000 2.171 111 F HA -0.234 4.293 4.527 0.000 0.000 0.300 111 F C 2.435 178.251 175.800 0.026 0.000 1.090 111 F CA 1.896 59.918 58.000 0.037 0.000 1.293 111 F CB -0.280 38.759 39.000 0.065 0.000 1.013 111 F HN -0.047 nan 8.300 nan 0.000 0.486 112 T N -1.142 113.488 114.554 0.126 0.000 2.901 112 T HA -0.048 4.303 4.350 0.000 0.000 0.252 112 T C 1.562 176.247 174.700 -0.024 0.000 1.035 112 T CA 1.333 63.455 62.100 0.037 0.000 1.142 112 T CB -0.033 68.893 68.868 0.096 0.000 0.869 112 T HN 0.073 nan 8.240 nan 0.000 0.442 113 E N 0.620 120.813 120.200 -0.011 0.000 2.201 113 E HA 0.215 4.565 4.350 0.000 0.000 0.193 113 E C 1.057 177.640 176.600 -0.028 0.000 0.957 113 E CA 0.148 56.535 56.400 -0.020 0.000 0.858 113 E CB 0.208 29.902 29.700 -0.011 0.000 0.816 113 E HN 0.394 nan 8.360 nan 0.000 0.475 114 Q N -0.571 119.212 119.800 -0.028 0.000 2.417 114 Q HA 0.289 4.629 4.340 0.000 0.000 0.241 114 Q C 0.765 176.750 176.000 -0.025 0.000 1.008 114 Q CA 0.185 55.978 55.803 -0.017 0.000 0.901 114 Q CB 1.233 29.968 28.738 -0.005 0.000 1.259 114 Q HN 0.239 nan 8.270 nan 0.000 0.489 115 A N 3.192 126.006 122.820 -0.009 0.000 2.067 115 A HA -0.080 4.240 4.320 0.000 0.000 0.219 115 A C 0.554 178.126 177.584 -0.019 0.000 1.158 115 A CA 1.270 53.297 52.037 -0.018 0.000 0.661 115 A CB 0.107 19.104 19.000 -0.005 0.000 0.801 115 A HN 0.550 nan 8.150 nan 0.000 0.452 116 K N 0.161 120.569 120.400 0.012 0.000 2.482 116 K HA 0.396 4.716 4.320 0.000 0.000 0.251 116 K C -3.212 173.444 176.600 0.092 0.000 0.936 116 K CA -2.229 54.077 56.287 0.032 0.000 0.791 116 K CB 2.333 34.865 32.500 0.053 0.000 1.213 116 K HN -0.024 nan 8.250 nan 0.000 0.428 117 P HA 0.081 nan 4.420 nan 0.000 0.276 117 P C -0.944 176.568 177.300 0.353 0.000 1.244 117 P CA -0.385 62.847 63.100 0.221 0.000 0.801 117 P CB 0.477 32.333 31.700 0.260 0.000 1.006 118 Y N 0.548 120.950 120.300 0.170 0.000 2.465 118 Y HA 0.057 4.607 4.550 0.000 0.000 0.331 118 Y C 1.311 177.296 175.900 0.142 0.000 1.102 118 Y CA -0.162 58.019 58.100 0.136 0.000 1.358 118 Y CB -0.107 38.436 38.460 0.138 0.000 1.213 118 Y HN 0.371 nan 8.280 nan 0.000 0.525 119 E N 3.480 123.775 120.200 0.159 0.000 2.148 119 E HA 0.300 4.650 4.350 0.000 0.000 0.308 119 E C -0.679 176.004 176.600 0.139 0.000 1.278 119 E CA -0.274 56.186 56.400 0.099 0.000 1.368 119 E CB -0.091 29.630 29.700 0.035 0.000 1.229 119 E HN 0.388 nan 8.360 nan 0.000 0.494 120 V N -1.918 118.121 119.914 0.208 0.000 3.159 120 V HA 0.586 4.706 4.120 0.000 0.000 0.308 120 V C -0.767 175.424 176.094 0.161 0.000 1.190 120 V CA -1.082 61.337 62.300 0.198 0.000 1.037 120 V CB 2.472 34.443 31.823 0.246 0.000 1.060 120 V HN 0.230 nan 8.190 nan 0.000 0.437 121 E N 1.395 121.626 120.200 0.051 0.000 2.278 121 E HA 0.701 5.051 4.350 0.000 0.000 0.272 121 E C -1.784 174.727 176.600 -0.147 0.000 0.890 121 E CA -0.672 55.726 56.400 -0.004 0.000 0.770 121 E CB 2.128 31.838 29.700 0.017 0.000 1.212 121 E HN 0.817 nan 8.360 nan 0.000 0.415 122 L N 2.323 123.439 121.223 -0.180 0.000 2.333 122 L HA 0.700 5.040 4.340 0.000 0.000 0.269 122 L C -0.638 176.081 176.870 -0.252 0.000 1.010 122 L CA -1.209 53.420 54.840 -0.352 0.000 0.818 122 L CB 1.976 43.788 42.059 -0.412 0.000 1.306 122 L HN 0.545 nan 8.230 nan 0.000 0.430 123 C N 2.344 121.443 119.300 -0.334 0.000 2.431 123 C HA 0.755 5.215 4.460 0.000 0.000 0.321 123 C C -0.488 174.494 174.990 -0.012 0.000 1.202 123 C CA -0.319 58.642 59.018 -0.095 0.000 1.398 123 C CB 1.087 28.829 27.740 0.003 0.000 2.047 123 C HN 0.566 nan 8.230 nan 0.000 0.465 124 V N 5.775 125.800 119.914 0.185 0.000 2.417 124 V HA 0.828 4.948 4.120 0.000 0.000 0.291 124 V C 0.470 176.802 176.094 0.396 0.000 1.024 124 V CA -0.015 62.478 62.300 0.322 0.000 0.861 124 V CB 1.391 33.425 31.823 0.350 0.000 0.985 124 V HN 1.144 nan 8.190 nan 0.000 0.436 125 A N 4.205 127.282 122.820 0.427 0.000 2.401 125 A HA 0.895 5.215 4.320 0.000 0.000 0.310 125 A C -0.708 177.071 177.584 0.324 0.000 1.075 125 A CA -0.611 51.639 52.037 0.355 0.000 0.746 125 A CB 1.734 20.929 19.000 0.326 0.000 1.277 125 A HN 0.799 nan 8.150 nan 0.000 0.425 126 E N 0.908 121.249 120.200 0.235 0.000 2.292 126 E HA 0.577 4.927 4.350 0.000 0.000 0.272 126 E C -1.060 175.608 176.600 0.114 0.000 0.881 126 E CA -0.678 55.836 56.400 0.190 0.000 0.754 126 E CB 2.072 31.896 29.700 0.206 0.000 1.201 126 E HN 0.789 nan 8.360 nan 0.000 0.425 127 V N 0.367 120.330 119.914 0.082 0.000 3.177 127 V HA 0.918 5.038 4.120 0.000 0.000 0.319 127 V C 0.241 176.339 176.094 0.007 0.000 1.125 127 V CA -0.594 61.728 62.300 0.037 0.000 1.029 127 V CB 1.145 32.987 31.823 0.031 0.000 1.119 127 V HN 0.802 nan 8.190 nan 0.000 0.452 128 A N 0.181 123.009 122.820 0.014 0.000 2.346 128 A HA 0.424 4.745 4.320 0.000 0.000 0.252 128 A C 0.341 177.939 177.584 0.023 0.000 1.089 128 A CA -0.333 51.728 52.037 0.040 0.000 0.797 128 A CB -0.356 18.673 19.000 0.048 0.000 1.047 128 A HN 0.997 nan 8.150 nan 0.000 0.494 129 H N -0.804 118.318 119.070 0.086 0.000 2.603 129 H HA 0.086 4.642 4.556 0.000 0.000 0.370 129 H C -0.595 174.811 175.328 0.130 0.000 1.225 129 H CA 0.429 56.547 56.048 0.117 0.000 1.410 129 H CB 0.412 30.237 29.762 0.105 0.000 1.495 129 H HN 0.661 nan 8.280 nan 0.000 0.602 130 Y N 0.464 120.857 120.300 0.154 0.000 2.805 130 Y HA 0.018 4.568 4.550 0.000 0.000 0.331 130 Y C 1.347 177.294 175.900 0.078 0.000 1.241 130 Y CA 1.252 59.405 58.100 0.089 0.000 1.546 130 Y CB -0.148 38.357 38.460 0.076 0.000 1.248 130 Y HN 0.958 nan 8.280 nan 0.000 0.559 131 G N 3.798 112.294 108.800 -0.508 0.000 2.148 131 G HA2 -0.266 3.694 3.960 0.000 0.000 0.254 131 G HA3 -0.266 3.694 3.960 0.000 0.000 0.254 131 G C -0.004 174.806 174.900 -0.150 0.000 0.981 131 G CA 0.274 45.131 45.100 -0.406 0.000 0.670 131 G HN 0.621 nan 8.290 nan 0.000 0.528 132 E N -0.092 120.072 120.200 -0.061 0.000 2.221 132 E HA 0.570 4.920 4.350 0.000 0.000 0.268 132 E C -0.529 176.066 176.600 -0.009 0.000 0.933 132 E CA -0.521 55.875 56.400 -0.007 0.000 0.809 132 E CB 1.272 31.009 29.700 0.061 0.000 1.190 132 E HN 0.100 nan 8.360 nan 0.000 0.406 133 T N 2.683 117.234 114.554 -0.005 0.000 2.770 133 T HA 0.391 4.741 4.350 0.000 0.000 0.297 133 T C -0.466 174.239 174.700 0.009 0.000 0.997 133 T CA -0.516 61.580 62.100 -0.007 0.000 0.949 133 T CB 0.418 69.278 68.868 -0.013 0.000 0.941 133 T HN 0.278 nan 8.240 nan 0.000 0.457 134 K N 2.415 122.822 120.400 0.011 0.000 2.561 134 K HA 0.417 4.737 4.320 0.000 0.000 0.254 134 K C -0.949 175.656 176.600 0.009 0.000 0.942 134 K CA -0.910 55.389 56.287 0.020 0.000 0.818 134 K CB 1.981 34.509 32.500 0.047 0.000 1.306 134 K HN 0.427 nan 8.250 nan 0.000 0.435 135 R N 3.992 124.495 120.500 0.004 0.000 2.401 135 R HA 0.226 4.566 4.340 0.000 0.000 0.299 135 R C -2.333 173.963 176.300 -0.007 0.000 1.064 135 R CA -0.848 55.249 56.100 -0.004 0.000 1.000 135 R CB 0.434 30.728 30.300 -0.010 0.000 0.973 135 R HN 0.323 nan 8.270 nan 0.000 0.438 136 P HA -0.037 nan 4.420 nan 0.000 0.265 136 P C -1.153 176.121 177.300 -0.043 0.000 1.187 136 P CA 0.380 63.473 63.100 -0.011 0.000 0.766 136 P CB 0.608 32.299 31.700 -0.015 0.000 0.820 137 E N 1.835 122.016 120.200 -0.032 0.000 2.183 137 E HA 0.506 4.856 4.350 0.000 0.000 0.271 137 E C -0.972 175.519 176.600 -0.183 0.000 0.919 137 E CA -0.609 55.705 56.400 -0.145 0.000 0.781 137 E CB 0.972 30.646 29.700 -0.044 0.000 1.140 137 E HN 0.224 nan 8.360 nan 0.000 0.402 138 L N 3.242 124.231 121.223 -0.389 0.000 2.385 138 L HA 0.435 4.775 4.340 0.000 0.000 0.273 138 L C -1.381 175.203 176.870 -0.476 0.000 0.990 138 L CA -0.513 54.172 54.840 -0.257 0.000 0.821 138 L CB 0.896 42.864 42.059 -0.151 0.000 1.279 138 L HN 0.494 nan 8.230 nan 0.000 0.412 139 Y N 1.688 121.999 120.300 0.018 0.000 2.409 139 Y HA 0.634 5.184 4.550 0.000 0.000 0.343 139 Y C -0.013 175.879 175.900 -0.013 0.000 0.973 139 Y CA -0.729 57.371 58.100 -0.001 0.000 1.064 139 Y CB 1.987 40.462 38.460 0.026 0.000 1.207 139 Y HN 0.436 nan 8.280 nan 0.000 0.452 140 R N 3.566 124.122 120.500 0.092 0.000 2.295 140 R HA 0.685 5.025 4.340 0.000 0.000 0.324 140 R C -1.922 174.389 176.300 0.019 0.000 0.968 140 R CA -0.633 55.480 56.100 0.021 0.000 0.837 140 R CB 0.538 30.822 30.300 -0.026 0.000 1.133 140 R HN 0.731 nan 8.270 nan 0.000 0.450 141 I N 3.716 124.280 120.570 -0.010 0.000 2.406 141 I HA 0.251 4.421 4.170 0.000 0.000 0.290 141 I C 0.381 176.457 176.117 -0.068 0.000 0.999 141 I CA -0.352 60.930 61.300 -0.029 0.000 1.124 141 I CB 2.109 40.113 38.000 0.006 0.000 1.289 141 I HN 0.658 nan 8.210 nan 0.000 0.441 142 T N 1.258 115.736 114.554 -0.128 0.000 2.936 142 T HA 0.330 4.680 4.350 0.000 0.000 0.282 142 T C 1.238 175.811 174.700 -0.212 0.000 1.003 142 T CA -0.473 61.514 62.100 -0.188 0.000 1.005 142 T CB 0.643 69.286 68.868 -0.374 0.000 1.097 142 T HN 0.596 nan 8.240 nan 0.000 0.532 143 Y N 0.673 120.950 120.300 -0.038 0.000 2.271 143 Y HA -0.175 4.375 4.550 0.000 0.000 0.284 143 Y C 1.628 177.439 175.900 -0.147 0.000 1.189 143 Y CA 1.648 59.747 58.100 -0.002 0.000 1.229 143 Y CB -1.106 37.401 38.460 0.078 0.000 0.973 143 Y HN 0.682 nan 8.280 nan 0.000 0.537 144 D N -1.075 118.905 120.400 -0.699 0.000 2.349 144 D HA 0.183 4.823 4.640 0.000 0.000 0.214 144 D C 1.734 177.751 176.300 -0.471 0.000 1.063 144 D CA 0.581 54.020 54.000 -0.935 0.000 0.847 144 D CB 0.107 40.128 40.800 -1.297 0.000 0.933 144 D HN 0.555 nan 8.370 nan 0.000 0.513 145 G N -0.072 108.545 108.800 -0.305 0.000 2.144 145 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 145 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 145 G C 0.056 174.856 174.900 -0.167 0.000 0.988 145 G CA 0.051 45.048 45.100 -0.172 0.000 0.659 145 G HN 0.346 nan 8.290 nan 0.000 0.522 146 S N 0.037 115.599 115.700 -0.230 0.000 2.548 146 S HA 0.623 5.093 4.470 0.000 0.000 0.277 146 S C 0.173 174.703 174.600 -0.116 0.000 1.315 146 S CA -0.090 58.004 58.200 -0.178 0.000 1.050 146 S CB 1.622 64.688 63.200 -0.223 0.000 0.918 146 S HN 0.700 nan 8.310 nan 0.000 0.497 147 I N 2.608 123.138 120.570 -0.068 0.000 2.465 147 I HA 0.706 4.876 4.170 0.000 0.000 0.291 147 I C -0.724 175.396 176.117 0.005 0.000 1.014 147 I CA -0.678 60.615 61.300 -0.011 0.000 1.093 147 I CB 1.127 39.131 38.000 0.006 0.000 1.267 147 I HN 0.666 nan 8.210 nan 0.000 0.431 148 A N 5.491 128.323 122.820 0.021 0.000 2.356 148 A HA 0.437 4.757 4.320 0.000 0.000 0.310 148 A C -1.273 176.302 177.584 -0.016 0.000 1.075 148 A CA -0.592 51.437 52.037 -0.012 0.000 0.746 148 A CB 1.240 20.206 19.000 -0.057 0.000 1.221 148 A HN 0.684 nan 8.150 nan 0.000 0.443 149 D N 2.305 122.669 120.400 -0.059 0.000 2.411 149 D HA 0.222 4.862 4.640 0.000 0.000 0.225 149 D C -0.489 175.658 176.300 -0.255 0.000 1.156 149 D CA 0.154 54.034 54.000 -0.200 0.000 0.874 149 D CB 0.628 41.343 40.800 -0.141 0.000 1.034 149 D HN 0.387 nan 8.370 nan 0.000 0.502 150 E N 4.115 124.130 120.200 -0.310 0.000 2.200 150 E HA 0.209 4.559 4.350 0.000 0.000 0.283 150 E C -1.666 174.701 176.600 -0.389 0.000 1.015 150 E CA -1.840 54.358 56.400 -0.337 0.000 0.819 150 E CB 1.611 31.122 29.700 -0.314 0.000 1.081 150 E HN 0.324 nan 8.360 nan 0.000 0.397 151 P HA 0.037 nan 4.420 nan 0.000 0.224 151 P C 0.535 177.507 177.300 -0.547 0.000 1.157 151 P CA 1.089 63.868 63.100 -0.534 0.000 0.799 151 P CB 0.398 31.684 31.700 -0.690 0.000 0.809 152 H N -2.417 116.438 119.070 -0.357 0.000 2.426 152 H HA 0.303 4.859 4.556 0.000 0.000 0.286 152 H C 0.323 175.440 175.328 -0.352 0.000 0.990 152 H CA -0.054 55.751 56.048 -0.406 0.000 1.237 152 H CB 0.299 29.669 29.762 -0.653 0.000 1.466 152 H HN 0.073 nan 8.280 nan 0.000 0.525 153 F N -1.131 118.677 119.950 -0.237 0.000 2.668 153 F HA 0.670 5.197 4.527 0.000 0.000 0.309 153 F C -1.777 173.951 175.800 -0.121 0.000 1.117 153 F CA -1.527 56.363 58.000 -0.183 0.000 0.951 153 F CB 1.243 40.106 39.000 -0.228 0.000 1.323 153 F HN -0.312 nan 8.300 nan 0.000 0.451 154 V N 1.975 121.978 119.914 0.149 0.000 2.709 154 V HA 0.726 4.846 4.120 0.000 0.000 0.308 154 V C -1.084 175.097 176.094 0.146 0.000 1.062 154 V CA -0.828 61.522 62.300 0.082 0.000 0.901 154 V CB 1.855 33.693 31.823 0.026 0.000 1.003 154 V HN 0.803 nan 8.190 nan 0.000 0.425 155 V N 5.604 125.594 119.914 0.126 0.000 2.531 155 V HA 0.632 4.752 4.120 0.000 0.000 0.301 155 V C -0.359 175.764 176.094 0.048 0.000 1.034 155 V CA -0.352 62.004 62.300 0.093 0.000 0.865 155 V CB 1.712 33.599 31.823 0.107 0.000 0.995 155 V HN 0.892 nan 8.190 nan 0.000 0.424 156 M N 2.960 122.574 119.600 0.024 0.000 2.518 156 M HA 0.810 5.290 4.480 0.000 0.000 0.300 156 M C 0.261 176.563 176.300 0.003 0.000 1.175 156 M CA -0.264 55.037 55.300 0.002 0.000 0.890 156 M CB 2.428 35.002 32.600 -0.042 0.000 1.710 156 M HN 0.949 nan 8.290 nan 0.000 0.453 157 G N 0.994 109.804 108.800 0.016 0.000 2.731 157 G HA2 0.306 4.267 3.960 0.000 0.000 0.686 157 G HA3 0.306 4.267 3.960 0.000 0.000 0.686 157 G C 0.151 175.068 174.900 0.027 0.000 1.395 157 G CA -0.154 44.960 45.100 0.024 0.000 0.870 157 G HN 1.643 nan 8.290 nan 0.000 0.591 158 G N 0.055 108.874 108.800 0.031 0.000 2.556 158 G HA2 0.166 4.126 3.960 0.000 0.000 0.283 158 G HA3 0.166 4.126 3.960 0.000 0.000 0.283 158 G C 0.438 175.353 174.900 0.026 0.000 1.177 158 G CA 0.960 46.076 45.100 0.027 0.000 0.978 158 G HN 2.410 nan 8.290 nan 0.000 0.554 159 T N 0.676 115.243 114.554 0.022 0.000 2.832 159 T HA 0.572 4.922 4.350 0.000 0.000 0.313 159 T C 1.249 175.963 174.700 0.023 0.000 1.035 159 T CA 0.516 62.629 62.100 0.022 0.000 0.950 159 T CB 1.380 70.258 68.868 0.016 0.000 0.984 159 T HN 0.620 nan 8.240 nan 0.000 0.486 160 T N 2.666 117.238 114.554 0.030 0.000 2.777 160 T HA -0.093 4.257 4.350 0.000 0.000 0.266 160 T C 1.884 176.606 174.700 0.036 0.000 1.040 160 T CA 1.247 63.368 62.100 0.036 0.000 1.141 160 T CB -0.051 68.843 68.868 0.044 0.000 0.868 160 T HN 0.501 nan 8.240 nan 0.000 0.444 161 E N 1.010 121.229 120.200 0.032 0.000 2.058 161 E HA -0.065 4.285 4.350 0.000 0.000 0.194 161 E C -0.506 176.106 176.600 0.020 0.000 0.997 161 E CA 1.273 57.692 56.400 0.031 0.000 0.801 161 E CB -1.408 28.308 29.700 0.027 0.000 0.746 161 E HN 0.417 nan 8.360 nan 0.000 0.450 162 P HA -0.091 nan 4.420 nan 0.000 0.218 162 P C 1.009 178.302 177.300 -0.011 0.000 1.149 162 P CA 1.072 64.173 63.100 0.001 0.000 0.817 162 P CB 0.072 31.772 31.700 0.001 0.000 0.785 163 I N -1.214 119.350 120.570 -0.011 0.000 2.406 163 I HA -0.108 4.062 4.170 0.000 0.000 0.249 163 I C 2.257 178.338 176.117 -0.060 0.000 1.122 163 I CA 0.974 62.255 61.300 -0.032 0.000 1.431 163 I CB -0.684 37.306 38.000 -0.017 0.000 1.087 163 I HN -0.110 nan 8.210 nan 0.000 0.424 164 A N 1.120 123.934 122.820 -0.010 0.000 1.930 164 A HA -0.146 4.174 4.320 0.000 0.000 0.217 164 A C 2.039 179.619 177.584 -0.007 0.000 1.175 164 A CA 1.525 53.580 52.037 0.030 0.000 0.627 164 A CB -0.472 18.604 19.000 0.126 0.000 0.815 164 A HN 0.369 nan 8.150 nan 0.000 0.443 165 N N 0.410 119.108 118.700 -0.004 0.000 2.250 165 N HA -0.011 4.729 4.740 0.000 0.000 0.181 165 N C 1.749 177.233 175.510 -0.042 0.000 1.017 165 N CA 1.340 54.388 53.050 -0.004 0.000 0.866 165 N CB -0.476 38.015 38.487 0.007 0.000 0.985 165 N HN 0.432 nan 8.380 nan 0.000 0.429 166 A N 0.133 122.915 122.820 -0.064 0.000 2.119 166 A HA 0.003 4.323 4.320 0.000 0.000 0.217 166 A C 2.004 179.512 177.584 -0.126 0.000 1.153 166 A CA 0.705 52.697 52.037 -0.075 0.000 0.692 166 A CB -0.167 18.796 19.000 -0.062 0.000 0.799 166 A HN 0.147 nan 8.150 nan 0.000 0.458 167 L N -1.328 119.757 121.223 -0.230 0.000 2.357 167 L HA 0.249 4.589 4.340 0.000 0.000 0.211 167 L C 1.967 178.608 176.870 -0.381 0.000 1.075 167 L CA 1.380 55.975 54.840 -0.409 0.000 0.830 167 L CB -0.324 41.264 42.059 -0.784 0.000 0.996 167 L HN 0.248 nan 8.230 nan 0.000 0.467 168 K N -0.663 119.601 120.400 -0.225 0.000 2.147 168 K HA -0.192 4.128 4.320 0.000 0.000 0.205 168 K C 1.735 178.359 176.600 0.041 0.000 1.049 168 K CA 1.291 57.596 56.287 0.029 0.000 0.936 168 K CB 0.238 32.805 32.500 0.112 0.000 0.722 168 K HN 0.121 nan 8.250 nan 0.000 0.446 169 E N -0.478 119.718 120.200 -0.007 0.000 2.340 169 E HA -0.014 4.336 4.350 0.000 0.000 0.194 169 E C 0.896 177.493 176.600 -0.005 0.000 0.996 169 E CA 0.642 57.042 56.400 0.001 0.000 0.869 169 E CB 0.468 30.162 29.700 -0.010 0.000 0.835 169 E HN 0.205 nan 8.360 nan 0.000 0.493 170 S N -0.901 114.787 115.700 -0.020 0.000 2.602 170 S HA 0.151 4.621 4.470 0.000 0.000 0.240 170 S C -0.132 174.466 174.600 -0.004 0.000 0.992 170 S CA -0.679 57.506 58.200 -0.025 0.000 0.971 170 S CB -0.297 62.876 63.200 -0.046 0.000 0.855 170 S HN 0.154 nan 8.310 nan 0.000 0.481 171 Y N 2.924 123.163 120.300 -0.101 0.000 2.359 171 Y HA 0.591 5.141 4.550 0.000 0.000 0.334 171 Y C 0.105 175.968 175.900 -0.061 0.000 1.058 171 Y CA -0.961 57.091 58.100 -0.080 0.000 1.244 171 Y CB 0.601 39.034 38.460 -0.046 0.000 1.187 171 Y HN 0.368 nan 8.280 nan 0.000 0.510 172 A N 5.192 127.564 122.820 -0.746 0.000 2.330 172 A HA 0.416 4.736 4.320 0.000 0.000 0.327 172 A C 0.765 177.874 177.584 -0.792 0.000 1.155 172 A CA -0.632 51.079 52.037 -0.544 0.000 0.803 172 A CB 1.068 19.881 19.000 -0.312 0.000 1.208 172 A HN 0.865 nan 8.150 nan 0.000 0.477 173 E N 1.618 121.581 120.200 -0.395 0.000 2.007 173 E HA -0.127 4.223 4.350 0.000 0.000 0.194 173 E C 0.350 176.877 176.600 -0.122 0.000 0.999 173 E CA 1.895 58.180 56.400 -0.191 0.000 0.811 173 E CB 0.071 29.743 29.700 -0.046 0.000 0.762 173 E HN 0.662 nan 8.360 nan 0.000 0.450 174 N N 0.119 118.761 118.700 -0.097 0.000 2.538 174 N HA 0.300 5.040 4.740 0.000 0.000 0.291 174 N C -1.264 174.224 175.510 -0.036 0.000 1.323 174 N CA 0.288 53.307 53.050 -0.050 0.000 0.934 174 N CB 0.715 39.181 38.487 -0.035 0.000 1.255 174 N HN 0.184 nan 8.380 nan 0.000 0.509 175 A N 0.522 123.305 122.820 -0.062 0.000 2.547 175 A HA 0.261 4.581 4.320 0.000 0.000 0.233 175 A C 1.108 178.739 177.584 0.078 0.000 1.067 175 A CA -0.058 51.959 52.037 -0.034 0.000 0.763 175 A CB 0.128 19.071 19.000 -0.094 0.000 1.007 175 A HN 0.414 nan 8.150 nan 0.000 0.506 176 S N 1.082 116.812 115.700 0.050 0.000 2.661 176 S HA 0.321 4.791 4.470 0.000 0.000 0.265 176 S C 1.097 175.731 174.600 0.056 0.000 1.225 176 S CA 0.067 58.324 58.200 0.096 0.000 0.986 176 S CB 0.390 63.611 63.200 0.036 0.000 1.008 176 S HN 1.125 nan 8.310 nan 0.000 0.565 177 L N 1.330 122.569 121.223 0.028 0.000 1.976 177 L HA -0.030 4.310 4.340 0.000 0.000 0.209 177 L C 2.812 179.581 176.870 -0.167 0.000 1.071 177 L CA 2.874 57.594 54.840 -0.199 0.000 0.746 177 L CB -1.793 40.208 42.059 -0.098 0.000 0.890 177 L HN 1.067 nan 8.230 nan 0.000 0.432 178 T N -3.946 110.559 114.554 -0.082 0.000 2.803 178 T HA -0.182 4.168 4.350 0.000 0.000 0.269 178 T C 1.710 176.369 174.700 -0.069 0.000 1.052 178 T CA 1.501 63.560 62.100 -0.067 0.000 1.136 178 T CB -0.615 68.229 68.868 -0.039 0.000 0.864 178 T HN 0.429 nan 8.240 nan 0.000 0.467 179 D N 1.594 121.955 120.400 -0.065 0.000 2.110 179 D HA 0.098 4.738 4.640 0.000 0.000 0.202 179 D C 2.570 178.821 176.300 -0.081 0.000 0.975 179 D CA 1.262 55.224 54.000 -0.063 0.000 0.839 179 D CB -0.241 40.528 40.800 -0.052 0.000 0.996 179 D HN 0.514 nan 8.370 nan 0.000 0.464 180 A N 1.700 124.460 122.820 -0.100 0.000 1.972 180 A HA -0.125 4.195 4.320 0.000 0.000 0.219 180 A C 2.170 179.687 177.584 -0.113 0.000 1.169 180 A CA 0.718 52.691 52.037 -0.107 0.000 0.635 180 A CB -0.582 18.344 19.000 -0.124 0.000 0.810 180 A HN 0.231 nan 8.150 nan 0.000 0.446 181 L N -0.464 120.676 121.223 -0.138 0.000 2.027 181 L HA -0.117 4.223 4.340 0.000 0.000 0.206 181 L C 2.537 179.363 176.870 -0.072 0.000 1.074 181 L CA 2.258 57.031 54.840 -0.112 0.000 0.745 181 L CB -0.738 41.250 42.059 -0.119 0.000 0.898 181 L HN 0.538 nan 8.230 nan 0.000 0.433 182 R N -0.062 120.398 120.500 -0.066 0.000 2.096 182 R HA -0.154 4.186 4.340 0.000 0.000 0.235 182 R C 2.290 178.562 176.300 -0.048 0.000 1.127 182 R CA 1.451 57.521 56.100 -0.050 0.000 0.968 182 R CB -0.197 30.075 30.300 -0.047 0.000 0.861 182 R HN 0.415 nan 8.270 nan 0.000 0.440 183 I N 0.430 120.968 120.570 -0.054 0.000 2.315 183 I HA -0.182 3.988 4.170 0.000 0.000 0.248 183 I C 2.449 178.536 176.117 -0.050 0.000 1.117 183 I CA 1.082 62.351 61.300 -0.052 0.000 1.404 183 I CB -0.230 37.737 38.000 -0.054 0.000 1.071 183 I HN 0.268 nan 8.210 nan 0.000 0.419 184 A N 0.334 123.127 122.820 -0.045 0.000 1.897 184 A HA -0.092 4.228 4.320 0.000 0.000 0.215 184 A C 2.363 179.927 177.584 -0.034 0.000 1.181 184 A CA 1.223 53.236 52.037 -0.039 0.000 0.620 184 A CB -0.787 18.195 19.000 -0.030 0.000 0.821 184 A HN 0.207 nan 8.150 nan 0.000 0.443 185 V N 0.006 119.901 119.914 -0.032 0.000 2.515 185 V HA -0.210 3.910 4.120 0.000 0.000 0.250 185 V C 2.964 179.043 176.094 -0.025 0.000 1.058 185 V CA 1.752 64.038 62.300 -0.024 0.000 1.064 185 V CB -1.173 30.636 31.823 -0.023 0.000 0.675 185 V HN 0.597 nan 8.190 nan 0.000 0.461 186 A N 0.249 123.050 122.820 -0.032 0.000 1.873 186 A HA -0.042 4.278 4.320 0.000 0.000 0.215 186 A C 2.452 180.015 177.584 -0.036 0.000 1.186 186 A CA 1.826 53.844 52.037 -0.032 0.000 0.616 186 A CB -0.827 18.151 19.000 -0.036 0.000 0.823 186 A HN 0.542 nan 8.150 nan 0.000 0.442 187 A N -0.877 121.914 122.820 -0.048 0.000 1.978 187 A HA -0.057 4.263 4.320 0.000 0.000 0.220 187 A C 2.056 179.616 177.584 -0.040 0.000 1.170 187 A CA 1.761 53.762 52.037 -0.059 0.000 0.636 187 A CB -0.499 18.446 19.000 -0.093 0.000 0.810 187 A HN 0.441 nan 8.150 nan 0.000 0.448 188 L N -0.553 120.653 121.223 -0.028 0.000 2.156 188 L HA 0.002 4.342 4.340 0.000 0.000 0.208 188 L C 2.436 179.300 176.870 -0.010 0.000 1.095 188 L CA 1.450 56.282 54.840 -0.014 0.000 0.770 188 L CB -0.523 41.532 42.059 -0.007 0.000 0.914 188 L HN 0.316 nan 8.230 nan 0.000 0.439 189 R N -0.919 119.573 120.500 -0.013 0.000 2.189 189 R HA 0.005 4.345 4.340 0.000 0.000 0.223 189 R C 1.431 177.725 176.300 -0.009 0.000 1.092 189 R CA 0.830 56.924 56.100 -0.010 0.000 0.989 189 R CB -0.273 30.020 30.300 -0.012 0.000 0.876 189 R HN 0.335 nan 8.270 nan 0.000 0.457 190 A N 0.714 123.526 122.820 -0.013 0.000 2.412 190 A HA 0.321 4.641 4.320 0.000 0.000 0.253 190 A C 0.408 177.988 177.584 -0.006 0.000 1.334 190 A CA 0.448 52.478 52.037 -0.011 0.000 0.929 190 A CB 0.024 19.013 19.000 -0.017 0.000 0.983 190 A HN 0.346 nan 8.150 nan 0.000 0.508 204 G N 0.649 109.449 108.800 -0.000 0.000 3.021 204 G HA2 0.532 4.492 3.960 0.000 0.000 0.290 204 G HA3 0.532 4.492 3.960 0.000 0.000 0.290 204 G C 0.578 175.479 174.900 0.001 0.000 1.291 204 G CA -0.157 44.942 45.100 -0.002 0.000 0.834 204 G HN 0.218 nan 8.290 nan 0.000 0.564 205 V N 1.042 120.956 119.914 0.001 0.000 2.370 205 V HA -0.217 3.903 4.120 0.000 0.000 0.252 205 V C 3.196 179.295 176.094 0.007 0.000 1.068 205 V CA 3.020 65.322 62.300 0.003 0.000 1.061 205 V CB -0.959 30.865 31.823 0.002 0.000 0.656 205 V HN 0.843 nan 8.190 nan 0.000 0.455 206 A N 0.012 122.836 122.820 0.005 0.000 2.067 206 A HA -0.035 4.285 4.320 0.000 0.000 0.217 206 A C 2.098 179.687 177.584 0.008 0.000 1.156 206 A CA 1.421 53.462 52.037 0.006 0.000 0.683 206 A CB -0.248 18.754 19.000 0.003 0.000 0.808 206 A HN 0.705 nan 8.150 nan 0.000 0.455 207 S N -1.453 114.253 115.700 0.009 0.000 2.663 207 S HA 0.606 5.076 4.470 0.000 0.000 0.243 207 S C -0.156 174.454 174.600 0.018 0.000 1.009 207 S CA -0.485 57.723 58.200 0.012 0.000 0.988 207 S CB -0.295 62.911 63.200 0.009 0.000 0.896 207 S HN 0.224 nan 8.310 nan 0.000 0.502 208 L N 1.362 122.596 121.223 0.019 0.000 2.381 208 L HA 0.594 4.934 4.340 0.000 0.000 0.268 208 L C -0.536 176.355 176.870 0.035 0.000 0.997 208 L CA -0.394 54.461 54.840 0.025 0.000 0.818 208 L CB 2.410 44.479 42.059 0.016 0.000 1.310 208 L HN 0.237 nan 8.230 nan 0.000 0.416 209 E N 2.562 122.791 120.200 0.049 0.000 2.186 209 E HA 0.502 4.852 4.350 0.000 0.000 0.255 209 E C -1.729 174.914 176.600 0.072 0.000 0.881 209 E CA -0.460 55.979 56.400 0.066 0.000 0.752 209 E CB 1.872 31.623 29.700 0.085 0.000 1.176 209 E HN 0.278 nan 8.360 nan 0.000 0.421 210 V N 2.549 122.497 119.914 0.057 0.000 2.555 210 V HA 0.879 4.999 4.120 0.000 0.000 0.302 210 V C -0.394 175.718 176.094 0.029 0.000 1.038 210 V CA -0.508 61.822 62.300 0.050 0.000 0.887 210 V CB 1.558 33.387 31.823 0.011 0.000 0.991 210 V HN 0.778 nan 8.190 nan 0.000 0.434 211 A N 3.566 126.416 122.820 0.050 0.000 2.604 211 A HA 0.935 5.255 4.320 0.000 0.000 0.295 211 A C -1.099 176.494 177.584 0.015 0.000 1.067 211 A CA -0.458 51.531 52.037 -0.080 0.000 0.683 211 A CB 2.114 20.968 19.000 -0.243 0.000 1.281 211 A HN 1.544 nan 8.150 nan 0.000 0.407 212 V N -1.145 118.696 119.914 -0.122 0.000 2.914 212 V HA 0.779 4.899 4.120 0.000 0.000 0.314 212 V C -0.620 175.501 176.094 0.044 0.000 1.084 212 V CA -0.831 61.480 62.300 0.017 0.000 0.963 212 V CB 1.789 33.647 31.823 0.059 0.000 1.025 212 V HN 0.784 nan 8.190 nan 0.000 0.432 213 L N 2.508 123.832 121.223 0.168 0.000 2.360 213 L HA 0.433 4.773 4.340 0.000 0.000 0.265 213 L C -0.411 176.541 176.870 0.135 0.000 1.066 213 L CA -0.190 54.777 54.840 0.212 0.000 0.929 213 L CB 0.738 42.956 42.059 0.264 0.000 1.306 213 L HN 0.814 nan 8.230 nan 0.000 0.434 214 D N 2.430 122.899 120.400 0.115 0.000 2.352 214 D HA 0.159 4.799 4.640 0.000 0.000 0.245 214 D C 1.029 177.374 176.300 0.075 0.000 1.224 214 D CA -0.033 54.022 54.000 0.091 0.000 0.879 214 D CB 1.746 42.600 40.800 0.091 0.000 1.057 214 D HN 0.514 nan 8.370 nan 0.000 0.491 215 A N 4.388 127.230 122.820 0.036 0.000 2.248 215 A HA -0.134 4.186 4.320 0.000 0.000 0.210 215 A C 1.759 179.417 177.584 0.123 0.000 1.174 215 A CA 0.503 52.572 52.037 0.053 0.000 0.750 215 A CB -0.373 18.623 19.000 -0.005 0.000 0.780 215 A HN 0.681 nan 8.150 nan 0.000 0.478 216 N N -0.210 118.568 118.700 0.130 0.000 2.280 216 N HA 0.027 4.767 4.740 0.000 0.000 0.192 216 N C -0.104 175.541 175.510 0.225 0.000 1.109 216 N CA -0.080 53.102 53.050 0.220 0.000 0.855 216 N CB 0.162 38.733 38.487 0.140 0.000 0.974 216 N HN 0.450 nan 8.380 nan 0.000 0.482 217 R N 0.934 121.509 120.500 0.125 0.000 2.410 217 R HA 0.191 4.531 4.340 0.000 0.000 0.288 217 R C -1.597 174.642 176.300 -0.101 0.000 1.051 217 R CA -1.517 54.583 56.100 0.000 0.000 1.021 217 R CB 0.861 31.175 30.300 0.024 0.000 1.032 217 R HN 0.013 nan 8.270 nan 0.000 0.481 218 P HA -0.196 nan 4.420 nan 0.000 0.215 218 P C 0.782 178.021 177.300 -0.102 0.000 1.163 218 P CA 1.609 64.444 63.100 -0.442 0.000 0.894 218 P CB 0.286 31.767 31.700 -0.366 0.000 0.791 219 R N -2.391 118.081 120.500 -0.045 0.000 3.007 219 R HA 0.227 4.567 4.340 0.000 0.000 0.162 219 R C 0.238 176.549 176.300 0.017 0.000 1.083 219 R CA -0.164 55.944 56.100 0.013 0.000 1.093 219 R CB 0.492 30.790 30.300 -0.003 0.000 1.305 219 R HN -0.126 nan 8.270 nan 0.000 0.511 220 R N 1.205 121.711 120.500 0.011 0.000 2.272 220 R HA 0.231 4.571 4.340 0.000 0.000 0.334 220 R C 0.466 176.820 176.300 0.090 0.000 1.117 220 R CA 0.170 56.296 56.100 0.043 0.000 0.966 220 R CB 1.371 31.695 30.300 0.040 0.000 1.049 220 R HN 0.359 nan 8.270 nan 0.000 0.477 221 A N 4.350 127.243 122.820 0.120 0.000 2.014 221 A HA -0.105 4.215 4.320 0.000 0.000 0.218 221 A C 0.608 178.311 177.584 0.199 0.000 1.163 221 A CA 0.423 52.546 52.037 0.144 0.000 0.652 221 A CB -0.087 18.997 19.000 0.140 0.000 0.808 221 A HN 0.628 nan 8.150 nan 0.000 0.449 222 F N 0.942 120.954 119.950 0.104 0.000 2.543 222 F HA 0.411 4.938 4.527 0.000 0.000 0.375 222 F C 0.688 176.549 175.800 0.103 0.000 1.075 222 F CA 0.255 58.333 58.000 0.130 0.000 1.225 222 F CB 0.285 39.359 39.000 0.124 0.000 1.099 222 F HN 0.144 nan 8.300 nan 0.000 0.561 223 R N 5.956 126.208 120.500 -0.413 0.000 2.548 223 R HA 0.390 4.730 4.340 0.000 0.000 0.280 223 R C -1.134 174.921 176.300 -0.407 0.000 1.061 223 R CA -0.878 55.075 56.100 -0.245 0.000 0.915 223 R CB 1.372 31.620 30.300 -0.086 0.000 1.210 223 R HN 0.728 nan 8.270 nan 0.000 0.442 224 R N 3.850 124.221 120.500 -0.216 0.000 2.349 224 R HA 0.418 4.758 4.340 0.000 0.000 0.299 224 R C -0.282 175.980 176.300 -0.065 0.000 1.027 224 R CA -0.388 55.630 56.100 -0.136 0.000 0.958 224 R CB 1.131 31.436 30.300 0.008 0.000 1.047 224 R HN 0.455 nan 8.270 nan 0.000 0.468 225 I N 3.068 123.606 120.570 -0.052 0.000 2.388 225 I HA 0.179 4.349 4.170 0.000 0.000 0.281 225 I C 0.122 176.233 176.117 -0.009 0.000 1.046 225 I CA -0.365 60.917 61.300 -0.030 0.000 1.187 225 I CB 1.246 39.221 38.000 -0.041 0.000 1.351 225 I HN 0.646 nan 8.210 nan 0.000 0.472 226 T N 1.140 115.694 114.554 0.001 0.000 2.930 226 T HA 0.789 5.140 4.350 0.000 0.000 0.290 226 T C 0.830 175.535 174.700 0.007 0.000 1.052 226 T CA -0.045 62.061 62.100 0.010 0.000 1.017 226 T CB 1.960 70.841 68.868 0.021 0.000 1.137 226 T HN 0.779 nan 8.240 nan 0.000 0.511 227 G N 1.509 110.313 108.800 0.008 0.000 2.690 227 G HA2 -0.414 3.546 3.960 0.000 0.000 0.334 227 G HA3 -0.414 3.546 3.960 0.000 0.000 0.334 227 G C 1.344 176.246 174.900 0.002 0.000 1.250 227 G CA 1.507 46.610 45.100 0.006 0.000 0.994 227 G HN 1.454 nan 8.290 nan 0.000 0.549 228 S N 0.527 116.228 115.700 0.002 0.000 2.370 228 S HA 0.026 4.496 4.470 0.000 0.000 0.226 228 S C 2.773 177.372 174.600 -0.002 0.000 1.033 228 S CA 2.330 60.531 58.200 0.001 0.000 1.011 228 S CB -0.672 62.529 63.200 0.002 0.000 0.852 228 S HN 1.763 nan 8.310 nan 0.000 0.457 229 A N 0.661 123.480 122.820 -0.002 0.000 1.968 229 A HA 0.107 4.427 4.320 0.000 0.000 0.217 229 A C 2.025 179.602 177.584 -0.010 0.000 1.169 229 A CA 1.263 53.297 52.037 -0.005 0.000 0.638 229 A CB -0.575 18.423 19.000 -0.004 0.000 0.812 229 A HN 0.555 nan 8.150 nan 0.000 0.446 230 L N -1.056 120.161 121.223 -0.010 0.000 2.313 230 L HA -0.030 4.310 4.340 0.000 0.000 0.214 230 L C 2.179 179.041 176.870 -0.014 0.000 1.119 230 L CA 1.481 56.312 54.840 -0.014 0.000 0.809 230 L CB -0.470 41.583 42.059 -0.010 0.000 0.933 230 L HN 0.284 nan 8.230 nan 0.000 0.449 231 Q N 0.082 119.876 119.800 -0.010 0.000 2.046 231 Q HA -0.044 4.296 4.340 0.000 0.000 0.200 231 Q C 2.177 178.170 176.000 -0.012 0.000 0.975 231 Q CA 1.730 57.527 55.803 -0.009 0.000 0.836 231 Q CB -0.452 28.282 28.738 -0.006 0.000 0.896 231 Q HN 0.608 nan 8.270 nan 0.000 0.428 232 A N -0.289 122.524 122.820 -0.011 0.000 2.216 232 A HA -0.089 4.232 4.320 0.000 0.000 0.214 232 A C 1.701 179.275 177.584 -0.017 0.000 1.160 232 A CA 0.764 52.794 52.037 -0.012 0.000 0.725 232 A CB -0.162 18.832 19.000 -0.009 0.000 0.784 232 A HN 0.263 nan 8.150 nan 0.000 0.472 233 L N -1.418 119.791 121.223 -0.022 0.000 2.556 233 L HA 0.358 4.698 4.340 0.000 0.000 0.226 233 L C 0.736 177.587 176.870 -0.031 0.000 1.089 233 L CA 0.694 55.516 54.840 -0.031 0.000 0.864 233 L CB -0.063 41.971 42.059 -0.041 0.000 1.067 233 L HN 0.275 nan 8.230 nan 0.000 0.477 234 L N 0.000 121.208 121.223 -0.025 0.000 2.949 234 L HA 0.000 4.340 4.340 0.000 0.000 0.249 234 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 234 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502