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_O 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 0.004 0.000 1.055 8 S CA 0.000 58.202 58.200 0.003 0.000 1.107 8 S CB 0.000 63.203 63.200 0.005 0.000 0.593 9 P HA -0.245 nan 4.420 nan 0.000 0.219 9 P C 1.484 178.792 177.300 0.013 0.000 1.153 9 P CA 1.867 64.969 63.100 0.004 0.000 0.865 9 P CB 0.196 31.899 31.700 0.006 0.000 0.788 10 E N -0.805 119.406 120.200 0.018 0.000 2.016 10 E HA -0.217 4.134 4.350 0.001 0.000 0.190 10 E C 2.231 178.851 176.600 0.033 0.000 0.985 10 E CA 0.814 57.231 56.400 0.029 0.000 0.802 10 E CB -0.388 29.327 29.700 0.025 0.000 0.762 10 E HN 0.153 nan 8.360 nan 0.000 0.448 11 Q N -0.002 119.812 119.800 0.023 0.000 2.124 11 Q HA -0.193 4.148 4.340 0.001 0.000 0.202 11 Q C 2.074 178.085 176.000 0.019 0.000 0.977 11 Q CA 1.259 57.075 55.803 0.023 0.000 0.850 11 Q CB -0.145 28.602 28.738 0.016 0.000 0.901 11 Q HN 0.360 nan 8.270 nan 0.000 0.429 12 A N 0.975 123.799 122.820 0.007 0.000 1.873 12 A HA -0.242 4.079 4.320 0.001 0.000 0.218 12 A C 2.021 179.597 177.584 -0.014 0.000 1.193 12 A CA 1.882 53.913 52.037 -0.011 0.000 0.629 12 A CB -0.578 18.409 19.000 -0.022 0.000 0.826 12 A HN 0.373 nan 8.150 nan 0.000 0.447 13 M N -1.096 118.510 119.600 0.009 0.000 2.213 13 M HA -0.113 4.368 4.480 0.001 0.000 0.263 13 M C 2.171 178.548 176.300 0.128 0.000 1.062 13 M CA 1.687 57.016 55.300 0.048 0.000 1.105 13 M CB -1.229 31.440 32.600 0.116 0.000 1.385 13 M HN 0.592 nan 8.290 nan 0.000 0.417 14 R N 0.494 121.054 120.500 0.100 0.000 2.081 14 R HA -0.136 4.205 4.340 0.001 0.000 0.235 14 R C 1.968 178.323 176.300 0.091 0.000 1.131 14 R CA 1.406 57.571 56.100 0.108 0.000 0.960 14 R CB -0.008 30.335 30.300 0.072 0.000 0.856 14 R HN 0.427 nan 8.270 nan 0.000 0.436 15 E N -0.118 120.111 120.200 0.048 0.000 2.085 15 E HA -0.211 4.140 4.350 0.001 0.000 0.194 15 E C 2.134 178.747 176.600 0.022 0.000 0.994 15 E CA 1.056 57.471 56.400 0.024 0.000 0.801 15 E CB 0.036 29.736 29.700 0.001 0.000 0.743 15 E HN 0.305 nan 8.360 nan 0.000 0.453 16 R N 0.611 121.116 120.500 0.007 0.000 2.082 16 R HA -0.085 4.256 4.340 0.001 0.000 0.234 16 R C 2.524 178.921 176.300 0.162 0.000 1.136 16 R CA 1.078 57.165 56.100 -0.021 0.000 0.935 16 R CB -1.173 28.930 30.300 -0.329 0.000 0.842 16 R HN 0.054 nan 8.270 nan 0.000 0.430 17 S N 1.416 117.344 115.700 0.381 0.000 2.389 17 S HA -0.210 4.261 4.470 0.001 0.000 0.229 17 S C 1.783 176.404 174.600 0.036 0.000 1.048 17 S CA 1.479 59.919 58.200 0.400 0.000 1.117 17 S CB -0.274 63.179 63.200 0.422 0.000 1.020 17 S HN 0.322 nan 8.310 nan 0.000 0.430 18 E N 0.846 121.083 120.200 0.060 0.000 2.055 18 E HA -0.230 4.121 4.350 0.001 0.000 0.209 18 E C 2.136 178.705 176.600 -0.052 0.000 1.036 18 E CA 1.426 57.828 56.400 0.004 0.000 0.849 18 E CB -0.756 28.957 29.700 0.021 0.000 0.767 18 E HN 0.464 nan 8.360 nan 0.000 0.461 19 L N 0.283 121.483 121.223 -0.038 0.000 2.021 19 L HA -0.290 4.051 4.340 0.001 0.000 0.215 19 L C 2.361 179.175 176.870 -0.094 0.000 1.074 19 L CA 2.218 57.030 54.840 -0.047 0.000 0.760 19 L CB -0.335 41.708 42.059 -0.027 0.000 0.889 19 L HN 0.148 nan 8.230 nan 0.000 0.433 20 A N -0.334 122.380 122.820 -0.176 0.000 1.841 20 A HA -0.246 4.075 4.320 0.001 0.000 0.214 20 A C 2.418 179.783 177.584 -0.366 0.000 1.195 20 A CA 1.639 53.489 52.037 -0.312 0.000 0.611 20 A CB -0.838 17.814 19.000 -0.580 0.000 0.835 20 A HN 0.473 nan 8.150 nan 0.000 0.443 21 R N 0.420 120.618 120.500 -0.504 0.000 2.133 21 R HA -0.202 4.139 4.340 0.001 0.000 0.247 21 R C 1.954 178.201 176.300 -0.089 0.000 1.151 21 R CA 2.223 58.182 56.100 -0.236 0.000 0.971 21 R CB -0.469 29.772 30.300 -0.099 0.000 0.866 21 R HN 0.641 nan 8.270 nan 0.000 0.447 22 K N -1.111 119.242 120.400 -0.079 0.000 1.973 22 K HA -0.086 4.235 4.320 0.001 0.000 0.212 22 K C 2.156 178.742 176.600 -0.023 0.000 1.047 22 K CA 1.424 57.691 56.287 -0.035 0.000 0.937 22 K CB -0.604 31.880 32.500 -0.027 0.000 0.721 22 K HN 0.354 nan 8.250 nan 0.000 0.440 23 G N 2.525 111.306 108.800 -0.032 0.000 2.513 23 G HA2 -0.279 3.681 3.960 0.001 0.000 0.219 23 G HA3 -0.279 3.681 3.960 0.001 0.000 0.219 23 G C 1.475 176.384 174.900 0.014 0.000 1.160 23 G CA 1.237 46.333 45.100 -0.006 0.000 0.767 23 G HN 0.110 nan 8.290 nan 0.000 0.571 24 I N 1.991 122.565 120.570 0.006 0.000 2.113 24 I HA -0.268 3.903 4.170 0.001 0.000 0.242 24 I C 3.286 179.423 176.117 0.033 0.000 1.064 24 I CA 1.648 62.968 61.300 0.033 0.000 1.320 24 I CB -1.666 36.358 38.000 0.040 0.000 1.028 24 I HN 0.292 nan 8.210 nan 0.000 0.406 25 A N 2.001 124.834 122.820 0.021 0.000 1.865 25 A HA -0.231 4.090 4.320 0.001 0.000 0.217 25 A C 2.415 180.014 177.584 0.026 0.000 1.191 25 A CA 2.153 54.204 52.037 0.024 0.000 0.623 25 A CB -0.832 18.179 19.000 0.018 0.000 0.826 25 A HN 0.597 nan 8.150 nan 0.000 0.444 26 R N -0.302 120.212 120.500 0.023 0.000 2.328 26 R HA 0.254 4.595 4.340 0.001 0.000 0.207 26 R C 0.819 177.141 176.300 0.037 0.000 1.056 26 R CA 0.731 56.847 56.100 0.025 0.000 1.016 26 R CB -0.546 29.766 30.300 0.020 0.000 0.872 26 R HN 0.404 nan 8.270 nan 0.000 0.471 27 A N 1.628 124.477 122.820 0.047 0.000 2.252 27 A HA 0.364 4.684 4.320 0.001 0.000 0.305 27 A C -0.359 177.259 177.584 0.057 0.000 1.097 27 A CA -0.826 51.251 52.037 0.066 0.000 0.849 27 A CB 0.641 19.696 19.000 0.093 0.000 1.142 27 A HN 0.263 nan 8.150 nan 0.000 0.499 28 K N 0.214 120.654 120.400 0.067 0.000 2.156 28 K HA 0.325 4.645 4.320 0.001 0.000 0.242 28 K C -0.261 176.364 176.600 0.041 0.000 1.033 28 K CA -0.006 56.313 56.287 0.053 0.000 0.878 28 K CB 0.156 32.694 32.500 0.064 0.000 1.057 28 K HN 0.520 nan 8.250 nan 0.000 0.505 29 S N 0.456 116.177 115.700 0.035 0.000 2.489 29 S HA 0.388 4.859 4.470 0.001 0.000 0.291 29 S C -0.619 173.997 174.600 0.026 0.000 1.151 29 S CA -0.904 57.313 58.200 0.028 0.000 1.082 29 S CB 1.334 64.552 63.200 0.029 0.000 1.019 29 S HN 0.294 nan 8.310 nan 0.000 0.492 30 V N 3.353 123.279 119.914 0.019 0.000 2.638 30 V HA 0.603 4.724 4.120 0.001 0.000 0.306 30 V C -0.777 175.344 176.094 0.045 0.000 1.052 30 V CA -0.611 61.703 62.300 0.023 0.000 0.885 30 V CB 1.899 33.705 31.823 -0.028 0.000 0.999 30 V HN 0.666 nan 8.190 nan 0.000 0.424 31 V N 2.971 122.929 119.914 0.074 0.000 2.760 31 V HA 0.943 5.063 4.120 0.001 0.000 0.309 31 V C -0.095 176.059 176.094 0.100 0.000 1.077 31 V CA -0.409 61.941 62.300 0.084 0.000 0.910 31 V CB 2.033 33.896 31.823 0.068 0.000 1.008 31 V HN 1.084 nan 8.190 nan 0.000 0.424 32 A N 4.654 127.516 122.820 0.071 0.000 2.435 32 A HA 1.056 5.377 4.320 0.001 0.000 0.304 32 A C -1.409 176.166 177.584 -0.014 0.000 1.064 32 A CA -0.533 51.467 52.037 -0.063 0.000 0.727 32 A CB 1.830 20.700 19.000 -0.217 0.000 1.284 32 A HN 1.282 nan 8.150 nan 0.000 0.415 33 L N -1.535 119.668 121.223 -0.033 0.000 2.479 33 L HA 0.952 5.293 4.340 0.001 0.000 0.255 33 L C -0.151 176.806 176.870 0.145 0.000 1.026 33 L CA -0.985 53.925 54.840 0.118 0.000 0.842 33 L CB 1.142 43.325 42.059 0.207 0.000 1.444 33 L HN 1.049 nan 8.230 nan 0.000 0.409 34 A N 0.885 123.857 122.820 0.254 0.000 2.320 34 A HA 0.698 5.019 4.320 0.001 0.000 0.287 34 A C -0.847 176.918 177.584 0.303 0.000 1.181 34 A CA -0.164 52.017 52.037 0.239 0.000 0.831 34 A CB -0.279 18.861 19.000 0.233 0.000 1.102 34 A HN 1.055 nan 8.150 nan 0.000 0.513 35 Y N 0.152 120.492 120.300 0.068 0.000 2.693 35 Y HA 0.663 5.214 4.550 0.001 0.000 0.331 35 Y C 1.102 177.011 175.900 0.015 0.000 1.092 35 Y CA -0.428 57.683 58.100 0.018 0.000 1.131 35 Y CB 0.845 39.305 38.460 -0.001 0.000 1.318 35 Y HN 0.670 nan 8.280 nan 0.000 0.510 36 A N 1.057 123.823 122.820 -0.090 0.000 1.881 36 A HA -0.160 4.161 4.320 0.001 0.000 0.219 36 A C 1.931 179.270 177.584 -0.409 0.000 1.215 36 A CA 2.676 54.613 52.037 -0.167 0.000 0.648 36 A CB -1.820 17.198 19.000 0.030 0.000 0.832 36 A HN 1.280 nan 8.150 nan 0.000 0.455 37 G N -2.744 105.548 108.800 -0.847 0.000 3.042 37 G HA2 0.460 4.421 3.960 0.001 0.000 0.212 37 G HA3 0.460 4.421 3.960 0.001 0.000 0.212 37 G C 0.707 175.251 174.900 -0.594 0.000 1.166 37 G CA 0.850 45.615 45.100 -0.557 0.000 0.767 37 G HN 1.524 nan 8.290 nan 0.000 0.546 38 G N -1.242 107.015 108.800 -0.904 0.000 2.451 38 G HA2 0.227 4.188 3.960 0.001 0.000 0.083 38 G HA3 0.227 4.188 3.960 0.001 0.000 0.083 38 G C -1.524 173.262 174.900 -0.190 0.000 1.107 38 G CA 0.071 44.962 45.100 -0.348 0.000 1.117 38 G HN 0.581 nan 8.290 nan 0.000 0.454 39 V N 0.963 120.920 119.914 0.072 0.000 2.604 39 V HA 0.723 4.844 4.120 0.001 0.000 0.305 39 V C -0.570 175.585 176.094 0.101 0.000 1.043 39 V CA -0.575 61.766 62.300 0.068 0.000 0.888 39 V CB 1.572 33.319 31.823 -0.126 0.000 0.995 39 V HN 0.915 nan 8.190 nan 0.000 0.429 40 L N 4.583 125.818 121.223 0.019 0.000 2.295 40 L HA 0.687 5.028 4.340 0.001 0.000 0.285 40 L C -1.286 175.452 176.870 -0.219 0.000 1.035 40 L CA 0.266 55.075 54.840 -0.052 0.000 0.806 40 L CB 0.972 42.978 42.059 -0.088 0.000 1.214 40 L HN 0.469 nan 8.230 nan 0.000 0.426 41 F N 5.011 125.034 119.950 0.122 0.000 2.426 41 F HA 0.658 5.186 4.527 0.001 0.000 0.348 41 F C -0.341 175.500 175.800 0.069 0.000 1.124 41 F CA -0.562 57.503 58.000 0.108 0.000 1.008 41 F CB 1.862 40.961 39.000 0.165 0.000 1.139 41 F HN 0.131 nan 8.300 nan 0.000 0.452 42 V N 2.858 122.904 119.914 0.219 0.000 2.668 42 V HA 0.887 5.007 4.120 0.001 0.000 0.304 42 V C -0.822 175.338 176.094 0.110 0.000 1.071 42 V CA -0.846 61.532 62.300 0.130 0.000 0.894 42 V CB 1.703 33.565 31.823 0.065 0.000 1.008 42 V HN 0.883 nan 8.190 nan 0.000 0.425 43 A N 3.493 126.368 122.820 0.092 0.000 2.547 43 A HA 0.781 5.102 4.320 0.001 0.000 0.297 43 A C -0.572 177.048 177.584 0.060 0.000 1.056 43 A CA -0.756 51.322 52.037 0.068 0.000 0.688 43 A CB 1.427 20.464 19.000 0.062 0.000 1.282 43 A HN 0.970 nan 8.150 nan 0.000 0.400 44 E N 1.054 121.283 120.200 0.049 0.000 2.324 44 E HA 0.396 4.747 4.350 0.001 0.000 0.271 44 E C -0.559 176.074 176.600 0.055 0.000 1.028 44 E CA -0.248 56.179 56.400 0.045 0.000 0.890 44 E CB 0.606 30.327 29.700 0.035 0.000 1.004 44 E HN 0.467 nan 8.360 nan 0.000 0.431 45 N N 4.069 122.801 118.700 0.053 0.000 2.655 45 N HA 0.157 4.898 4.740 0.001 0.000 0.277 45 N C -2.299 173.235 175.510 0.040 0.000 1.177 45 N CA -1.716 51.369 53.050 0.059 0.000 0.882 45 N CB 1.655 40.192 38.487 0.083 0.000 1.481 45 N HN 0.207 nan 8.380 nan 0.000 0.547 46 P HA -0.063 nan 4.420 nan 0.000 0.217 46 P C 0.495 177.801 177.300 0.009 0.000 1.151 46 P CA 0.550 63.660 63.100 0.016 0.000 0.828 46 P CB 0.134 31.840 31.700 0.010 0.000 0.788 47 S N 0.217 115.919 115.700 0.003 0.000 2.566 47 S HA -0.019 4.452 4.470 0.001 0.000 0.280 47 S C 1.515 176.117 174.600 0.003 0.000 1.343 47 S CA -0.172 58.020 58.200 -0.013 0.000 1.036 47 S CB 0.491 63.664 63.200 -0.045 0.000 0.866 47 S HN 0.181 nan 8.310 nan 0.000 0.526 48 R N 1.377 121.875 120.500 -0.004 0.000 2.206 48 R HA 0.183 4.524 4.340 0.001 0.000 0.198 48 R C 1.794 178.104 176.300 0.016 0.000 0.986 48 R CA 0.873 56.977 56.100 0.008 0.000 1.029 48 R CB -0.332 29.969 30.300 0.003 0.000 0.966 48 R HN 0.602 nan 8.270 nan 0.000 0.487 49 S N 0.797 116.497 115.700 0.001 0.000 2.599 49 S HA 0.256 4.727 4.470 0.001 0.000 0.236 49 S C 0.728 175.340 174.600 0.021 0.000 1.077 49 S CA -0.584 57.622 58.200 0.011 0.000 0.906 49 S CB -0.004 63.190 63.200 -0.010 0.000 0.804 49 S HN 0.088 nan 8.310 nan 0.000 0.497 50 L N 2.943 124.134 121.223 -0.054 0.000 2.433 50 L HA 0.366 4.707 4.340 0.001 0.000 0.284 50 L C -0.279 176.688 176.870 0.162 0.000 1.120 50 L CA -0.093 54.676 54.840 -0.118 0.000 0.879 50 L CB -0.009 41.716 42.059 -0.555 0.000 1.232 50 L HN 0.276 nan 8.230 nan 0.000 0.454 51 Q N 2.712 122.729 119.800 0.362 0.000 2.241 51 Q HA 0.254 4.595 4.340 0.001 0.000 0.254 51 Q C 0.173 176.491 176.000 0.530 0.000 0.917 51 Q CA -0.458 55.561 55.803 0.359 0.000 0.919 51 Q CB 2.033 30.933 28.738 0.269 0.000 1.237 51 Q HN 0.433 nan 8.270 nan 0.000 0.434 52 K N 1.477 122.103 120.400 0.376 0.000 2.358 52 K HA 0.283 4.604 4.320 0.001 0.000 0.197 52 K C -0.133 176.518 176.600 0.086 0.000 1.025 52 K CA 0.318 56.755 56.287 0.250 0.000 1.104 52 K CB 0.640 33.192 32.500 0.086 0.000 0.855 52 K HN 0.448 nan 8.250 nan 0.000 0.531 53 I N 0.075 120.735 120.570 0.150 0.000 2.545 53 I HA 0.230 4.401 4.170 0.001 0.000 0.292 53 I C -0.689 175.526 176.117 0.164 0.000 1.040 53 I CA -0.724 60.610 61.300 0.056 0.000 1.068 53 I CB 2.263 40.285 38.000 0.037 0.000 1.251 53 I HN -0.164 nan 8.210 nan 0.000 0.424 54 S N 3.578 119.304 115.700 0.044 0.000 2.570 54 S HA 0.320 4.791 4.470 0.001 0.000 0.270 54 S C -1.214 173.012 174.600 -0.623 0.000 1.149 54 S CA -0.680 57.476 58.200 -0.074 0.000 0.837 54 S CB 1.753 64.962 63.200 0.014 0.000 1.124 54 S HN 0.680 nan 8.310 nan 0.000 0.465 55 E N 1.838 121.482 120.200 -0.928 0.000 2.383 55 E HA 0.341 4.691 4.350 0.001 0.000 0.264 55 E C 0.062 176.481 176.600 -0.302 0.000 1.050 55 E CA -0.213 55.643 56.400 -0.907 0.000 0.896 55 E CB 0.537 29.908 29.700 -0.547 0.000 0.982 55 E HN 0.620 nan 8.360 nan 0.000 0.424 56 L N 2.629 123.767 121.223 -0.141 0.000 2.670 56 L HA 0.282 4.623 4.340 0.001 0.000 0.177 56 L C 0.012 176.968 176.870 0.142 0.000 1.181 56 L CA -0.199 54.662 54.840 0.034 0.000 0.856 56 L CB 0.243 42.383 42.059 0.135 0.000 1.205 56 L HN 0.562 nan 8.230 nan 0.000 0.506 57 Y N -0.043 120.248 120.300 -0.015 0.000 2.638 57 Y HA 0.186 4.737 4.550 0.002 0.000 0.339 57 Y C 0.589 176.493 175.900 0.007 0.000 1.084 57 Y CA -1.125 56.972 58.100 -0.004 0.000 1.068 57 Y CB 1.138 39.602 38.460 0.006 0.000 1.294 57 Y HN 0.080 nan 8.280 nan 0.000 0.480 58 D N 0.561 120.747 120.400 -0.357 0.000 3.000 58 D HA -0.262 4.379 4.640 0.001 0.000 0.196 58 D C 0.760 177.049 176.300 -0.018 0.000 1.110 58 D CA 2.092 55.967 54.000 -0.208 0.000 0.873 58 D CB 0.112 40.752 40.800 -0.267 0.000 0.948 58 D HN 0.387 nan 8.370 nan 0.000 0.496 59 R N -0.611 119.926 120.500 0.063 0.000 2.662 59 R HA 0.360 4.700 4.340 0.001 0.000 0.396 59 R C -0.390 176.023 176.300 0.187 0.000 1.096 59 R CA -0.195 55.977 56.100 0.121 0.000 1.081 59 R CB 0.885 31.250 30.300 0.109 0.000 1.382 59 R HN 0.114 nan 8.270 nan 0.000 0.580 60 V N -0.341 119.683 119.914 0.184 0.000 2.623 60 V HA 0.815 4.936 4.120 0.001 0.000 0.304 60 V C -0.700 175.480 176.094 0.144 0.000 1.054 60 V CA -0.652 61.773 62.300 0.208 0.000 0.882 60 V CB 1.957 33.919 31.823 0.230 0.000 1.002 60 V HN 0.348 nan 8.190 nan 0.000 0.424 61 G N 4.530 113.448 108.800 0.197 0.000 2.417 61 G HA2 0.688 4.649 3.960 0.001 0.000 0.334 61 G HA3 0.688 4.649 3.960 0.001 0.000 0.334 61 G C -1.654 173.254 174.900 0.013 0.000 1.150 61 G CA -0.637 44.477 45.100 0.024 0.000 0.923 61 G HN 0.828 nan 8.290 nan 0.000 0.485 62 F N 1.385 121.104 119.950 -0.385 0.000 2.507 62 F HA 0.752 5.279 4.527 0.001 0.000 0.325 62 F C -0.169 175.339 175.800 -0.486 0.000 1.116 62 F CA -0.874 56.949 58.000 -0.295 0.000 0.930 62 F CB 2.043 40.941 39.000 -0.169 0.000 1.146 62 F HN 0.714 nan 8.300 nan 0.000 0.447 63 A N 4.458 126.679 122.820 -0.998 0.000 2.488 63 A HA 0.948 5.269 4.320 0.001 0.000 0.298 63 A C -1.734 175.289 177.584 -0.936 0.000 1.044 63 A CA -0.095 51.478 52.037 -0.773 0.000 0.693 63 A CB 1.168 19.944 19.000 -0.374 0.000 1.272 63 A HN 1.581 nan 8.150 nan 0.000 0.402 64 A N 0.597 122.913 122.820 -0.840 0.000 2.587 64 A HA 1.000 5.321 4.320 0.001 0.000 0.293 64 A C -0.460 176.655 177.584 -0.782 0.000 1.087 64 A CA -0.018 51.543 52.037 -0.793 0.000 0.692 64 A CB 1.403 19.902 19.000 -0.834 0.000 1.291 64 A HN 2.556 nan 8.150 nan 0.000 0.407 65 A N -0.213 122.314 122.820 -0.488 0.000 2.401 65 A HA 1.021 5.342 4.320 0.001 0.000 0.310 65 A C 0.297 177.849 177.584 -0.053 0.000 1.075 65 A CA 0.179 52.051 52.037 -0.276 0.000 0.746 65 A CB 1.364 20.300 19.000 -0.107 0.000 1.277 65 A HN 2.838 nan 8.150 nan 0.000 0.425 66 G N 0.421 109.320 108.800 0.165 0.000 2.291 66 G HA2 0.193 4.154 3.960 0.001 0.000 0.249 66 G HA3 0.193 4.154 3.960 0.001 0.000 0.249 66 G C -0.743 174.385 174.900 0.380 0.000 1.340 66 G CA -0.410 44.846 45.100 0.259 0.000 1.017 66 G HN 0.814 nan 8.290 nan 0.000 0.470 67 K N 0.631 121.182 120.400 0.252 0.000 2.378 67 K HA 0.354 4.674 4.320 0.001 0.000 0.288 67 K C 1.217 177.823 176.600 0.010 0.000 1.057 67 K CA -0.230 56.134 56.287 0.129 0.000 0.971 67 K CB 0.124 32.627 32.500 0.006 0.000 0.975 67 K HN 0.418 nan 8.250 nan 0.000 0.475 68 F N 5.659 125.471 119.950 -0.229 0.000 2.025 68 F HA -0.379 4.149 4.527 0.001 0.000 0.297 68 F C 2.129 177.437 175.800 -0.821 0.000 1.132 68 F CA 2.460 59.964 58.000 -0.827 0.000 1.191 68 F CB -0.241 38.532 39.000 -0.378 0.000 0.963 68 F HN 0.787 nan 8.300 nan 0.000 0.481 69 N N 0.403 118.964 118.700 -0.232 0.000 2.322 69 N HA -0.254 4.487 4.740 0.001 0.000 0.189 69 N C 1.313 176.621 175.510 -0.337 0.000 1.012 69 N CA 2.018 54.926 53.050 -0.236 0.000 0.880 69 N CB -0.747 37.706 38.487 -0.057 0.000 0.967 69 N HN 0.610 nan 8.380 nan 0.000 0.439 70 E N -0.001 119.970 120.200 -0.380 0.000 2.075 70 E HA -0.049 4.302 4.350 0.001 0.000 0.190 70 E C 1.789 178.388 176.600 -0.001 0.000 0.969 70 E CA 0.927 57.130 56.400 -0.327 0.000 0.815 70 E CB -0.299 29.040 29.700 -0.601 0.000 0.776 70 E HN 0.576 nan 8.360 nan 0.000 0.457 71 F N 1.343 121.282 119.950 -0.019 0.000 2.367 71 F HA 0.084 4.611 4.527 0.001 0.000 0.298 71 F C 1.650 177.398 175.800 -0.086 0.000 1.094 71 F CA 0.892 58.927 58.000 0.058 0.000 1.409 71 F CB -0.518 38.548 39.000 0.111 0.000 1.064 71 F HN -0.134 nan 8.300 nan 0.000 0.528 72 D N 0.631 120.632 120.400 -0.666 0.000 2.144 72 D HA -0.226 4.415 4.640 0.001 0.000 0.200 72 D C 2.129 178.280 176.300 -0.248 0.000 0.978 72 D CA 1.336 55.000 54.000 -0.559 0.000 0.833 72 D CB -0.416 39.774 40.800 -1.017 0.000 0.961 72 D HN 0.258 nan 8.370 nan 0.000 0.470 73 N N 0.206 118.810 118.700 -0.162 0.000 2.025 73 N HA -0.161 4.579 4.740 0.001 0.000 0.194 73 N C 2.075 177.608 175.510 0.039 0.000 1.044 73 N CA 1.184 54.224 53.050 -0.017 0.000 0.851 73 N CB -0.371 38.165 38.487 0.080 0.000 1.036 73 N HN 0.282 nan 8.380 nan 0.000 0.422 74 L N 0.964 122.272 121.223 0.141 0.000 2.079 74 L HA -0.155 4.186 4.340 0.001 0.000 0.210 74 L C 2.853 179.808 176.870 0.142 0.000 1.081 74 L CA 1.070 56.060 54.840 0.249 0.000 0.752 74 L CB -0.465 41.820 42.059 0.378 0.000 0.896 74 L HN 0.255 nan 8.230 nan 0.000 0.433 75 R N 0.397 120.772 120.500 -0.208 0.000 2.096 75 R HA -0.204 4.137 4.340 0.001 0.000 0.240 75 R C 2.515 178.644 176.300 -0.285 0.000 1.139 75 R CA 1.747 57.431 56.100 -0.692 0.000 0.952 75 R CB -0.099 29.744 30.300 -0.761 0.000 0.854 75 R HN 0.305 nan 8.270 nan 0.000 0.436 76 R N -0.738 119.671 120.500 -0.151 0.000 2.082 76 R HA -0.095 4.246 4.340 0.001 0.000 0.234 76 R C 2.476 178.757 176.300 -0.033 0.000 1.136 76 R CA 1.439 57.493 56.100 -0.076 0.000 0.935 76 R CB -0.891 29.380 30.300 -0.049 0.000 0.842 76 R HN 0.420 nan 8.270 nan 0.000 0.430 77 G N 0.420 109.215 108.800 -0.008 0.000 2.547 77 G HA2 -0.323 3.637 3.960 0.001 0.000 0.221 77 G HA3 -0.323 3.637 3.960 0.001 0.000 0.221 77 G C 1.489 176.378 174.900 -0.018 0.000 1.140 77 G CA 1.294 46.392 45.100 -0.004 0.000 0.760 77 G HN 0.500 nan 8.290 nan 0.000 0.583 78 G N 1.091 109.879 108.800 -0.020 0.000 2.453 78 G HA2 -0.187 3.774 3.960 0.001 0.000 0.215 78 G HA3 -0.187 3.774 3.960 0.001 0.000 0.215 78 G C 1.780 176.712 174.900 0.053 0.000 1.201 78 G CA 0.914 46.007 45.100 -0.013 0.000 0.784 78 G HN 0.447 nan 8.290 nan 0.000 0.545 79 I N 0.184 120.766 120.570 0.020 0.000 2.248 79 I HA -0.236 3.935 4.170 0.001 0.000 0.248 79 I C 3.037 179.170 176.117 0.026 0.000 1.107 79 I CA 1.059 62.376 61.300 0.027 0.000 1.373 79 I CB -0.290 37.706 38.000 -0.006 0.000 1.055 79 I HN 0.158 nan 8.210 nan 0.000 0.418 80 Q N 0.497 120.311 119.800 0.022 0.000 1.985 80 Q HA -0.254 4.086 4.340 0.001 0.000 0.207 80 Q C 2.223 178.246 176.000 0.038 0.000 0.996 80 Q CA 2.136 57.955 55.803 0.027 0.000 0.851 80 Q CB -0.692 28.063 28.738 0.029 0.000 0.921 80 Q HN 0.487 nan 8.270 nan 0.000 0.418 81 F N 0.855 120.754 119.950 -0.086 0.000 2.069 81 F HA -0.223 4.305 4.527 0.002 0.000 0.298 81 F C 2.092 177.826 175.800 -0.109 0.000 1.113 81 F CA 1.655 59.593 58.000 -0.103 0.000 1.214 81 F CB -0.733 38.175 39.000 -0.154 0.000 0.978 81 F HN 0.087 nan 8.300 nan 0.000 0.474 82 A N 0.576 123.218 122.820 -0.297 0.000 1.842 82 A HA -0.274 4.047 4.320 0.001 0.000 0.217 82 A C 2.159 179.456 177.584 -0.478 0.000 1.206 82 A CA 2.166 53.911 52.037 -0.488 0.000 0.630 82 A CB -1.460 17.422 19.000 -0.196 0.000 0.839 82 A HN 0.511 nan 8.150 nan 0.000 0.447 83 D N -0.832 119.494 120.400 -0.123 0.000 2.157 83 D HA -0.167 4.474 4.640 0.001 0.000 0.191 83 D C 2.062 178.333 176.300 -0.048 0.000 1.004 83 D CA 2.159 56.185 54.000 0.043 0.000 0.854 83 D CB -0.683 40.157 40.800 0.067 0.000 0.936 83 D HN 0.487 nan 8.370 nan 0.000 0.446 84 T N 1.003 115.486 114.554 -0.119 0.000 2.622 84 T HA -0.173 4.178 4.350 0.001 0.000 0.266 84 T C 1.977 176.580 174.700 -0.162 0.000 1.047 84 T CA 0.853 62.897 62.100 -0.093 0.000 1.159 84 T CB -0.062 68.746 68.868 -0.099 0.000 0.863 84 T HN 0.043 nan 8.240 nan 0.000 0.422 85 R N 0.748 121.026 120.500 -0.370 0.000 2.103 85 R HA -0.088 4.253 4.340 0.001 0.000 0.242 85 R C 2.716 178.915 176.300 -0.169 0.000 1.142 85 R CA 1.874 57.770 56.100 -0.340 0.000 0.960 85 R CB -1.209 28.681 30.300 -0.684 0.000 0.858 85 R HN 0.528 nan 8.270 nan 0.000 0.439 86 G N -1.123 107.542 108.800 -0.225 0.000 2.443 86 G HA2 -0.285 3.676 3.960 0.001 0.000 0.219 86 G HA3 -0.285 3.676 3.960 0.001 0.000 0.219 86 G C 1.340 176.302 174.900 0.103 0.000 1.131 86 G CA 0.486 45.564 45.100 -0.036 0.000 0.775 86 G HN 0.396 nan 8.290 nan 0.000 0.547 87 Y N 1.795 122.055 120.300 -0.067 0.000 2.286 87 Y HA 0.296 4.847 4.550 0.001 0.000 0.293 87 Y C 2.763 178.578 175.900 -0.141 0.000 1.124 87 Y CA 0.477 58.536 58.100 -0.068 0.000 1.178 87 Y CB -0.386 38.035 38.460 -0.064 0.000 1.010 87 Y HN 0.223 nan 8.280 nan 0.000 0.536 88 A N -0.534 122.096 122.820 -0.317 0.000 1.858 88 A HA -0.137 4.184 4.320 0.001 0.000 0.216 88 A C 1.434 178.583 177.584 -0.726 0.000 1.190 88 A CA 2.162 53.808 52.037 -0.651 0.000 0.617 88 A CB -0.883 17.619 19.000 -0.831 0.000 0.827 88 A HN 0.536 nan 8.150 nan 0.000 0.443 89 Y N -2.121 118.108 120.300 -0.119 0.000 2.917 89 Y HA 0.505 5.055 4.550 0.001 0.000 0.177 89 Y C 0.473 176.344 175.900 -0.048 0.000 0.935 89 Y CA -0.080 57.971 58.100 -0.082 0.000 1.653 89 Y CB 0.021 38.441 38.460 -0.067 0.000 1.223 89 Y HN 0.309 nan 8.280 nan 0.000 0.443 90 D N -2.023 118.484 120.400 0.178 0.000 2.623 90 D HA 0.301 4.942 4.640 0.001 0.000 0.241 90 D C 0.309 176.699 176.300 0.150 0.000 1.241 90 D CA -0.559 53.519 54.000 0.130 0.000 0.788 90 D CB 1.231 42.099 40.800 0.113 0.000 1.413 90 D HN 0.049 nan 8.370 nan 0.000 0.429 91 R N 0.924 121.546 120.500 0.202 0.000 2.133 91 R HA -0.212 4.129 4.340 0.001 0.000 0.245 91 R C 1.516 177.984 176.300 0.279 0.000 1.137 91 R CA 1.211 57.513 56.100 0.337 0.000 0.947 91 R CB -0.369 30.074 30.300 0.238 0.000 0.865 91 R HN 0.307 nan 8.270 nan 0.000 0.437 92 R N 0.901 121.529 120.500 0.213 0.000 2.341 92 R HA -0.088 4.253 4.340 0.001 0.000 0.213 92 R C 0.265 176.690 176.300 0.208 0.000 1.082 92 R CA 1.110 57.375 56.100 0.274 0.000 1.017 92 R CB -0.006 30.449 30.300 0.258 0.000 0.860 92 R HN 0.288 nan 8.270 nan 0.000 0.473 93 D N -1.352 119.122 120.400 0.123 0.000 2.402 93 D HA 0.077 4.718 4.640 0.001 0.000 0.216 93 D C -0.524 175.771 176.300 -0.008 0.000 1.128 93 D CA 0.052 54.078 54.000 0.043 0.000 0.833 93 D CB 0.569 41.375 40.800 0.011 0.000 0.971 93 D HN -0.119 nan 8.370 nan 0.000 0.503 94 V N 1.071 120.979 119.914 -0.011 0.000 2.481 94 V HA 0.348 4.469 4.120 0.001 0.000 0.286 94 V C 1.433 177.563 176.094 0.060 0.000 1.042 94 V CA -0.043 62.206 62.300 -0.085 0.000 0.928 94 V CB 1.759 33.376 31.823 -0.344 0.000 0.986 94 V HN 0.232 nan 8.190 nan 0.000 0.462 95 T N -0.679 113.913 114.554 0.064 0.000 2.969 95 T HA 0.309 4.660 4.350 0.001 0.000 0.258 95 T C 1.467 176.245 174.700 0.130 0.000 0.962 95 T CA 1.146 63.311 62.100 0.108 0.000 0.903 95 T CB 0.644 69.555 68.868 0.071 0.000 1.177 95 T HN 1.470 nan 8.240 nan 0.000 0.511 96 G N 2.492 111.359 108.800 0.111 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 1.299 176.167 174.900 -0.053 0.000 1.120 96 G CA 0.733 45.906 45.100 0.121 0.000 0.673 96 G HN 0.609 nan 8.290 nan 0.000 0.519 97 R N 1.069 121.505 120.500 -0.106 0.000 2.105 97 R HA -0.060 4.281 4.340 0.001 0.000 0.239 97 R C 2.550 178.706 176.300 -0.241 0.000 1.135 97 R CA 2.498 58.367 56.100 -0.385 0.000 0.967 97 R CB -0.560 29.682 30.300 -0.096 0.000 0.861 97 R HN 0.733 nan 8.270 nan 0.000 0.442 98 Q N -0.079 119.677 119.800 -0.074 0.000 1.993 98 Q HA -0.157 4.184 4.340 0.001 0.000 0.202 98 Q C 2.254 178.223 176.000 -0.051 0.000 0.984 98 Q CA 1.681 57.477 55.803 -0.012 0.000 0.837 98 Q CB -0.155 28.657 28.738 0.124 0.000 0.902 98 Q HN 0.185 nan 8.270 nan 0.000 0.423 99 L N 0.438 121.671 121.223 0.017 0.000 2.127 99 L HA -0.216 4.125 4.340 0.001 0.000 0.211 99 L C 2.307 179.160 176.870 -0.029 0.000 1.089 99 L CA 1.667 56.488 54.840 -0.031 0.000 0.757 99 L CB -0.839 41.302 42.059 0.137 0.000 0.899 99 L HN 0.195 nan 8.230 nan 0.000 0.434 100 A N -0.272 122.514 122.820 -0.056 0.000 1.865 100 A HA -0.251 4.070 4.320 0.001 0.000 0.217 100 A C 2.230 179.762 177.584 -0.086 0.000 1.191 100 A CA 2.001 53.990 52.037 -0.081 0.000 0.623 100 A CB -0.699 18.032 19.000 -0.447 0.000 0.826 100 A HN 0.486 nan 8.150 nan 0.000 0.444 101 N N 0.150 118.754 118.700 -0.159 0.000 2.061 101 N HA -0.164 4.577 4.740 0.001 0.000 0.193 101 N C 1.833 177.240 175.510 -0.172 0.000 1.030 101 N CA 1.887 54.849 53.050 -0.147 0.000 0.856 101 N CB -0.600 37.798 38.487 -0.148 0.000 1.023 101 N HN 0.289 nan 8.380 nan 0.000 0.424 102 V N 0.827 120.573 119.914 -0.280 0.000 2.237 102 V HA -0.249 3.872 4.120 0.001 0.000 0.245 102 V C 1.971 177.897 176.094 -0.279 0.000 1.046 102 V CA 1.568 63.617 62.300 -0.419 0.000 1.007 102 V CB -0.953 30.409 31.823 -0.768 0.000 0.638 102 V HN 0.192 nan 8.190 nan 0.000 0.445 103 Y N 0.884 121.106 120.300 -0.130 0.000 2.151 103 Y HA -0.245 4.306 4.550 0.001 0.000 0.284 103 Y C 2.581 178.434 175.900 -0.078 0.000 1.166 103 Y CA 1.394 59.453 58.100 -0.067 0.000 1.163 103 Y CB -1.253 37.207 38.460 0.000 0.000 0.974 103 Y HN 0.193 nan 8.280 nan 0.000 0.511 104 A N -0.510 122.348 122.820 0.063 0.000 1.908 104 A HA -0.291 4.030 4.320 0.001 0.000 0.218 104 A C 2.159 179.720 177.584 -0.040 0.000 1.181 104 A CA 1.967 53.998 52.037 -0.010 0.000 0.627 104 A CB -0.777 18.198 19.000 -0.040 0.000 0.818 104 A HN 0.412 nan 8.150 nan 0.000 0.445 105 Q N -0.476 119.283 119.800 -0.069 0.000 2.002 105 Q HA -0.116 4.225 4.340 0.001 0.000 0.204 105 Q C 2.221 178.181 176.000 -0.066 0.000 0.988 105 Q CA 2.602 58.357 55.803 -0.079 0.000 0.843 105 Q CB -0.919 27.747 28.738 -0.121 0.000 0.908 105 Q HN 0.639 nan 8.270 nan 0.000 0.420 106 T N 0.880 115.388 114.554 -0.078 0.000 2.622 106 T HA -0.170 4.181 4.350 0.001 0.000 0.266 106 T C 1.805 176.467 174.700 -0.063 0.000 1.047 106 T CA 1.603 63.658 62.100 -0.076 0.000 1.159 106 T CB -0.517 68.306 68.868 -0.074 0.000 0.863 106 T HN 0.206 nan 8.240 nan 0.000 0.422 107 L N 0.703 121.909 121.223 -0.028 0.000 2.042 107 L HA -0.065 4.276 4.340 0.001 0.000 0.210 107 L C 3.029 179.918 176.870 0.032 0.000 1.076 107 L CA 1.361 56.192 54.840 -0.014 0.000 0.749 107 L CB -1.169 40.904 42.059 0.024 0.000 0.893 107 L HN 0.409 nan 8.230 nan 0.000 0.432 108 G N -0.420 108.383 108.800 0.005 0.000 2.491 108 G HA2 -0.300 3.661 3.960 0.001 0.000 0.218 108 G HA3 -0.300 3.661 3.960 0.001 0.000 0.218 108 G C 1.536 176.485 174.900 0.081 0.000 1.180 108 G CA 1.523 46.641 45.100 0.029 0.000 0.774 108 G HN 0.322 nan 8.290 nan 0.000 0.562 109 T N 1.451 116.021 114.554 0.028 0.000 2.652 109 T HA -0.100 4.251 4.350 0.001 0.000 0.267 109 T C 2.386 177.109 174.700 0.038 0.000 1.039 109 T CA 1.224 63.337 62.100 0.021 0.000 1.153 109 T CB -0.260 68.597 68.868 -0.017 0.000 0.863 109 T HN 0.262 nan 8.240 nan 0.000 0.428 110 I N 0.445 121.022 120.570 0.011 0.000 2.113 110 I HA -0.235 3.936 4.170 0.001 0.000 0.242 110 I C 2.131 178.318 176.117 0.116 0.000 1.064 110 I CA 1.652 62.960 61.300 0.014 0.000 1.320 110 I CB -0.475 37.453 38.000 -0.121 0.000 1.028 110 I HN 0.128 nan 8.210 nan 0.000 0.406 111 F N 1.225 121.194 119.950 0.031 0.000 2.373 111 F HA -0.223 4.306 4.527 0.004 0.000 0.300 111 F C 2.120 177.952 175.800 0.054 0.000 1.080 111 F CA 1.728 59.774 58.000 0.076 0.000 1.417 111 F CB -0.240 38.814 39.000 0.090 0.000 1.070 111 F HN 0.043 nan 8.300 nan 0.000 0.546 112 T N -1.772 112.819 114.554 0.062 0.000 3.111 112 T HA 0.029 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 0.600 62.696 62.100 -0.007 0.000 1.195 112 T CB -0.061 68.837 68.868 0.050 0.000 0.929 112 T HN -0.028 nan 8.240 nan 0.000 0.431 113 E N 1.290 121.489 120.200 -0.001 0.000 2.033 113 E HA 0.098 4.449 4.350 0.001 0.000 0.189 113 E C 0.878 177.477 176.600 -0.002 0.000 0.979 113 E CA 0.631 57.029 56.400 -0.004 0.000 0.802 113 E CB -0.056 29.645 29.700 0.001 0.000 0.763 113 E HN 0.342 nan 8.360 nan 0.000 0.449 114 Q N 0.098 119.906 119.800 0.014 0.000 2.395 114 Q HA 0.080 4.421 4.340 0.001 0.000 0.271 114 Q C 1.010 177.020 176.000 0.016 0.000 1.026 114 Q CA 0.488 56.313 55.803 0.036 0.000 0.900 114 Q CB 1.016 29.808 28.738 0.090 0.000 1.266 114 Q HN 0.229 nan 8.270 nan 0.000 0.430 115 A N 3.627 126.459 122.820 0.021 0.000 1.841 115 A HA -0.146 4.175 4.320 0.001 0.000 0.216 115 A C 0.991 178.572 177.584 -0.006 0.000 1.199 115 A CA 1.533 53.570 52.037 0.001 0.000 0.621 115 A CB -0.035 18.969 19.000 0.006 0.000 0.835 115 A HN 0.567 nan 8.150 nan 0.000 0.445 116 K N 0.921 121.337 120.400 0.026 0.000 2.235 116 K HA 0.359 4.680 4.320 0.001 0.000 0.266 116 K C -3.066 173.596 176.600 0.103 0.000 0.980 116 K CA -2.316 53.989 56.287 0.030 0.000 0.849 116 K CB 1.469 33.982 32.500 0.022 0.000 1.098 116 K HN 0.132 nan 8.250 nan 0.000 0.445 117 P HA 0.067 nan 4.420 nan 0.000 0.275 117 P C -0.650 176.862 177.300 0.354 0.000 1.228 117 P CA -0.280 62.981 63.100 0.268 0.000 0.786 117 P CB 0.269 32.170 31.700 0.336 0.000 0.927 118 Y N 0.667 121.074 120.300 0.179 0.000 2.717 118 Y HA -0.033 4.517 4.550 0.000 0.000 0.330 118 Y C 1.430 177.419 175.900 0.149 0.000 1.217 118 Y CA 0.452 58.642 58.100 0.149 0.000 1.506 118 Y CB -0.170 38.385 38.460 0.158 0.000 1.268 118 Y HN 0.389 nan 8.280 nan 0.000 0.561 119 E N 3.309 123.601 120.200 0.153 0.000 2.028 119 E HA 0.354 4.705 4.350 0.001 0.000 0.275 119 E C -0.874 175.822 176.600 0.159 0.000 1.171 119 E CA -0.328 56.133 56.400 0.102 0.000 1.186 119 E CB -0.006 29.714 29.700 0.034 0.000 1.256 119 E HN 0.401 nan 8.360 nan 0.000 0.474 120 V N -1.564 118.487 119.914 0.228 0.000 3.159 120 V HA 0.613 4.734 4.120 0.001 0.000 0.308 120 V C -0.785 175.411 176.094 0.170 0.000 1.190 120 V CA -1.124 61.306 62.300 0.217 0.000 1.037 120 V CB 2.412 34.413 31.823 0.296 0.000 1.060 120 V HN 0.281 nan 8.190 nan 0.000 0.437 121 E N 0.766 121.005 120.200 0.066 0.000 2.308 121 E HA 0.733 5.084 4.350 0.001 0.000 0.275 121 E C -2.130 174.399 176.600 -0.119 0.000 0.890 121 E CA -0.642 55.763 56.400 0.009 0.000 0.754 121 E CB 2.252 31.967 29.700 0.025 0.000 1.207 121 E HN 0.725 nan 8.360 nan 0.000 0.426 122 L N 2.333 123.461 121.223 -0.159 0.000 2.301 122 L HA 0.663 5.004 4.340 0.001 0.000 0.264 122 L C -1.127 175.587 176.870 -0.260 0.000 1.016 122 L CA -0.751 53.894 54.840 -0.324 0.000 0.821 122 L CB 2.066 43.895 42.059 -0.384 0.000 1.346 122 L HN 0.698 nan 8.230 nan 0.000 0.429 123 C N 1.898 120.983 119.300 -0.359 0.000 2.599 123 C HA 0.797 5.258 4.460 0.001 0.000 0.354 123 C C -1.080 173.858 174.990 -0.087 0.000 1.092 123 C CA -0.515 58.421 59.018 -0.136 0.000 1.280 123 C CB 0.460 28.181 27.740 -0.031 0.000 1.829 123 C HN 0.493 nan 8.230 nan 0.000 0.454 124 V N 5.379 125.354 119.914 0.103 0.000 2.435 124 V HA 0.864 4.985 4.120 0.001 0.000 0.290 124 V C 0.516 176.820 176.094 0.350 0.000 1.030 124 V CA -0.038 62.403 62.300 0.234 0.000 0.881 124 V CB 1.418 33.404 31.823 0.272 0.000 0.983 124 V HN 1.185 nan 8.190 nan 0.000 0.445 125 A N 3.852 126.897 122.820 0.374 0.000 2.359 125 A HA 0.779 5.100 4.320 0.001 0.000 0.303 125 A C -0.661 177.109 177.584 0.311 0.000 1.066 125 A CA -0.575 51.665 52.037 0.339 0.000 0.730 125 A CB 1.409 20.634 19.000 0.375 0.000 1.211 125 A HN 0.842 nan 8.150 nan 0.000 0.439 126 E N 1.373 121.725 120.200 0.254 0.000 2.227 126 E HA 0.642 4.993 4.350 0.001 0.000 0.268 126 E C -1.857 174.849 176.600 0.176 0.000 0.907 126 E CA -0.629 55.910 56.400 0.233 0.000 0.786 126 E CB 2.175 32.026 29.700 0.250 0.000 1.191 126 E HN 0.618 nan 8.360 nan 0.000 0.411 127 V N 3.431 123.453 119.914 0.181 0.000 2.569 127 V HA 0.619 4.740 4.120 0.001 0.000 0.301 127 V C -0.376 175.824 176.094 0.177 0.000 1.044 127 V CA -0.135 62.250 62.300 0.142 0.000 0.874 127 V CB 1.149 33.042 31.823 0.116 0.000 1.002 127 V HN 0.988 nan 8.190 nan 0.000 0.424 128 A N 5.691 128.603 122.820 0.155 0.000 2.655 128 A HA -0.011 4.310 4.320 0.001 0.000 0.226 128 A C 0.448 178.205 177.584 0.288 0.000 1.081 128 A CA 0.779 52.927 52.037 0.186 0.000 0.802 128 A CB -0.458 18.597 19.000 0.091 0.000 0.973 128 A HN 1.025 nan 8.150 nan 0.000 0.501 129 H N -0.040 119.087 119.070 0.096 0.000 2.822 129 H HA 0.029 4.586 4.556 0.001 0.000 0.373 129 H C 1.025 176.446 175.328 0.155 0.000 1.223 129 H CA 0.199 56.321 56.048 0.123 0.000 1.436 129 H CB 0.194 30.020 29.762 0.107 0.000 1.439 129 H HN 0.800 nan 8.280 nan 0.000 0.618 130 Y N 1.855 122.242 120.300 0.145 0.000 1.911 130 Y HA -0.315 4.236 4.550 0.001 0.000 0.244 130 Y C 2.295 178.239 175.900 0.074 0.000 1.139 130 Y CA 2.057 60.207 58.100 0.083 0.000 1.070 130 Y CB -1.008 37.486 38.460 0.057 0.000 0.919 130 Y HN 0.757 nan 8.280 nan 0.000 0.497 131 G N 0.139 108.830 108.800 -0.182 0.000 2.484 131 G HA2 -0.264 3.696 3.960 0.001 0.000 0.215 131 G HA3 -0.264 3.696 3.960 0.001 0.000 0.215 131 G C 0.560 175.392 174.900 -0.114 0.000 1.219 131 G CA 0.557 45.487 45.100 -0.284 0.000 0.791 131 G HN 0.563 nan 8.290 nan 0.000 0.550 132 E N 1.349 121.534 120.200 -0.025 0.000 2.565 132 E HA 0.037 4.388 4.350 0.001 0.000 0.268 132 E C -0.502 176.095 176.600 -0.005 0.000 1.000 132 E CA 0.792 57.184 56.400 -0.014 0.000 0.964 132 E CB 0.199 29.893 29.700 -0.011 0.000 0.955 132 E HN 0.285 nan 8.360 nan 0.000 0.459 133 T N 2.114 116.660 114.554 -0.014 0.000 2.809 133 T HA 0.612 4.963 4.350 0.001 0.000 0.284 133 T C -0.634 174.064 174.700 -0.004 0.000 0.992 133 T CA -1.038 61.058 62.100 -0.007 0.000 0.957 133 T CB 1.649 70.507 68.868 -0.016 0.000 0.942 133 T HN 0.413 nan 8.240 nan 0.000 0.439 134 K N 1.211 121.615 120.400 0.007 0.000 2.532 134 K HA 0.462 4.783 4.320 0.001 0.000 0.265 134 K C -0.862 175.746 176.600 0.013 0.000 0.948 134 K CA -0.847 55.444 56.287 0.007 0.000 0.842 134 K CB 1.740 34.244 32.500 0.006 0.000 1.392 134 K HN 0.380 nan 8.250 nan 0.000 0.436 135 R N 3.607 124.113 120.500 0.010 0.000 2.446 135 R HA 0.141 4.482 4.340 0.001 0.000 0.325 135 R C -2.055 174.253 176.300 0.013 0.000 0.997 135 R CA -1.237 54.871 56.100 0.013 0.000 1.010 135 R CB -0.099 30.206 30.300 0.009 0.000 0.946 135 R HN 0.538 nan 8.270 nan 0.000 0.422 136 P HA -0.005 nan 4.420 nan 0.000 0.262 136 P C -0.585 176.711 177.300 -0.007 0.000 1.182 136 P CA 0.295 63.408 63.100 0.021 0.000 0.761 136 P CB 0.639 32.347 31.700 0.014 0.000 0.795 137 E N 2.383 122.573 120.200 -0.015 0.000 2.183 137 E HA 0.498 4.848 4.350 0.001 0.000 0.271 137 E C -0.946 175.547 176.600 -0.179 0.000 0.919 137 E CA -0.732 55.589 56.400 -0.132 0.000 0.781 137 E CB 0.872 30.493 29.700 -0.133 0.000 1.140 137 E HN 0.379 nan 8.360 nan 0.000 0.402 138 L N 4.185 125.208 121.223 -0.332 0.000 2.365 138 L HA 0.507 4.848 4.340 0.001 0.000 0.273 138 L C -1.237 175.358 176.870 -0.458 0.000 1.000 138 L CA -0.993 53.697 54.840 -0.250 0.000 0.819 138 L CB 1.143 43.113 42.059 -0.149 0.000 1.284 138 L HN 0.611 nan 8.230 nan 0.000 0.418 139 Y N 1.283 121.585 120.300 0.003 0.000 2.425 139 Y HA 0.513 5.064 4.550 0.001 0.000 0.344 139 Y C -0.152 175.727 175.900 -0.035 0.000 0.969 139 Y CA -0.704 57.387 58.100 -0.014 0.000 1.052 139 Y CB 2.141 40.611 38.460 0.017 0.000 1.215 139 Y HN 0.434 nan 8.280 nan 0.000 0.451 140 R N 3.346 123.901 120.500 0.092 0.000 2.310 140 R HA 0.651 4.992 4.340 0.001 0.000 0.324 140 R C -1.845 174.455 176.300 -0.001 0.000 0.955 140 R CA -0.688 55.417 56.100 0.009 0.000 0.830 140 R CB 0.498 30.774 30.300 -0.040 0.000 1.154 140 R HN 0.656 nan 8.270 nan 0.000 0.458 141 I N 3.780 124.333 120.570 -0.027 0.000 2.339 141 I HA 0.228 4.399 4.170 0.001 0.000 0.290 141 I C 0.722 176.798 176.117 -0.069 0.000 0.994 141 I CA -0.349 60.926 61.300 -0.042 0.000 1.191 141 I CB 1.830 39.819 38.000 -0.017 0.000 1.343 141 I HN 0.590 nan 8.210 nan 0.000 0.458 142 T N 1.694 116.178 114.554 -0.118 0.000 2.862 142 T HA 0.285 4.636 4.350 0.001 0.000 0.276 142 T C 1.254 175.847 174.700 -0.178 0.000 0.974 142 T CA -0.315 61.685 62.100 -0.166 0.000 0.966 142 T CB 0.566 69.237 68.868 -0.329 0.000 1.072 142 T HN 0.597 nan 8.240 nan 0.000 0.538 143 Y N 0.458 120.723 120.300 -0.059 0.000 2.256 143 Y HA -0.055 4.495 4.550 -0.000 0.000 0.288 143 Y C 1.865 177.664 175.900 -0.168 0.000 1.155 143 Y CA 1.471 59.556 58.100 -0.025 0.000 1.203 143 Y CB -0.871 37.617 38.460 0.047 0.000 0.980 143 Y HN 0.691 nan 8.280 nan 0.000 0.530 144 D N -0.500 119.319 120.400 -0.968 0.000 2.340 144 D HA 0.123 4.764 4.640 0.001 0.000 0.220 144 D C 1.745 177.708 176.300 -0.561 0.000 1.039 144 D CA 0.828 54.126 54.000 -1.169 0.000 0.866 144 D CB 0.127 40.025 40.800 -1.503 0.000 0.913 144 D HN 0.606 nan 8.370 nan 0.000 0.523 145 G N 0.152 108.744 108.800 -0.347 0.000 2.213 145 G HA2 -0.259 3.702 3.960 0.001 0.000 0.226 145 G HA3 -0.259 3.702 3.960 0.001 0.000 0.226 145 G C 0.390 175.186 174.900 -0.174 0.000 0.992 145 G CA 0.159 45.149 45.100 -0.183 0.000 0.632 145 G HN 0.402 nan 8.290 nan 0.000 0.511 146 S N 0.698 116.252 115.700 -0.243 0.000 2.563 146 S HA 0.501 4.972 4.470 0.001 0.000 0.284 146 S C 0.104 174.627 174.600 -0.128 0.000 1.331 146 S CA 0.520 58.611 58.200 -0.182 0.000 1.047 146 S CB 1.263 64.333 63.200 -0.218 0.000 0.859 146 S HN 0.711 nan 8.310 nan 0.000 0.514 147 I N 1.744 122.266 120.570 -0.081 0.000 2.571 147 I HA 0.658 4.829 4.170 0.001 0.000 0.289 147 I C -0.911 175.200 176.117 -0.009 0.000 1.115 147 I CA -0.512 60.768 61.300 -0.033 0.000 1.045 147 I CB 1.254 39.243 38.000 -0.018 0.000 1.238 147 I HN 0.718 nan 8.210 nan 0.000 0.424 148 A N 6.170 128.995 122.820 0.009 0.000 2.498 148 A HA 0.719 5.040 4.320 0.001 0.000 0.298 148 A C -1.543 176.048 177.584 0.013 0.000 1.075 148 A CA -0.637 51.399 52.037 -0.003 0.000 0.714 148 A CB 1.568 20.535 19.000 -0.054 0.000 1.299 148 A HN 0.666 nan 8.150 nan 0.000 0.407 149 D N 1.607 121.982 120.400 -0.043 0.000 2.425 149 D HA 0.465 5.105 4.640 0.001 0.000 0.240 149 D C -0.687 175.465 176.300 -0.245 0.000 1.080 149 D CA -0.287 53.599 54.000 -0.191 0.000 0.836 149 D CB 1.404 41.990 40.800 -0.357 0.000 1.125 149 D HN 0.277 nan 8.370 nan 0.000 0.525 150 E N 2.474 122.510 120.200 -0.273 0.000 2.313 150 E HA 0.224 4.575 4.350 0.001 0.000 0.276 150 E C -1.463 174.940 176.600 -0.329 0.000 1.031 150 E CA -1.693 54.512 56.400 -0.324 0.000 0.857 150 E CB 1.542 31.009 29.700 -0.388 0.000 1.040 150 E HN 0.305 nan 8.360 nan 0.000 0.408 151 P HA 0.020 nan 4.420 nan 0.000 0.245 151 P C 0.061 177.212 177.300 -0.248 0.000 1.203 151 P CA 1.133 64.024 63.100 -0.348 0.000 0.792 151 P CB 0.447 31.873 31.700 -0.457 0.000 0.997 152 H N -1.504 117.407 119.070 -0.266 0.000 2.326 152 H HA 0.297 4.854 4.556 0.001 0.000 0.272 152 H C 0.174 175.374 175.328 -0.214 0.000 0.949 152 H CA -0.092 55.769 56.048 -0.312 0.000 1.175 152 H CB 0.542 29.969 29.762 -0.558 0.000 1.462 152 H HN 0.046 nan 8.280 nan 0.000 0.514 153 F N -0.679 119.140 119.950 -0.219 0.000 2.703 153 F HA 0.598 5.126 4.527 0.002 0.000 0.308 153 F C -2.131 173.599 175.800 -0.118 0.000 1.126 153 F CA -1.359 56.541 58.000 -0.167 0.000 0.959 153 F CB 1.125 40.004 39.000 -0.201 0.000 1.297 153 F HN -0.311 nan 8.300 nan 0.000 0.441 154 V N 2.674 122.619 119.914 0.053 0.000 2.588 154 V HA 0.766 4.886 4.120 0.001 0.000 0.304 154 V C -0.841 175.308 176.094 0.092 0.000 1.042 154 V CA -0.836 61.456 62.300 -0.013 0.000 0.877 154 V CB 1.709 33.507 31.823 -0.043 0.000 0.996 154 V HN 0.833 nan 8.190 nan 0.000 0.425 155 V N 5.778 125.739 119.914 0.078 0.000 2.680 155 V HA 0.774 4.895 4.120 0.001 0.000 0.309 155 V C -0.236 175.879 176.094 0.034 0.000 1.052 155 V CA -0.484 61.865 62.300 0.082 0.000 0.908 155 V CB 1.772 33.667 31.823 0.120 0.000 1.001 155 V HN 0.990 nan 8.190 nan 0.000 0.431 156 M N 1.955 121.569 119.600 0.024 0.000 2.562 156 M HA 0.805 5.286 4.480 0.001 0.000 0.281 156 M C -0.306 175.999 176.300 0.008 0.000 1.195 156 M CA -0.290 55.015 55.300 0.009 0.000 0.888 156 M CB 2.148 34.737 32.600 -0.019 0.000 1.731 156 M HN 1.370 nan 8.290 nan 0.000 0.493 157 G N 0.603 109.413 108.800 0.018 0.000 3.019 157 G HA2 0.437 4.398 3.960 0.001 0.000 0.686 157 G HA3 0.437 4.398 3.960 0.001 0.000 0.686 157 G C 0.174 175.091 174.900 0.029 0.000 1.056 157 G CA 0.054 45.168 45.100 0.023 0.000 0.774 157 G HN 2.731 nan 8.290 nan 0.000 0.583 158 G N 0.690 109.510 108.800 0.033 0.000 2.569 158 G HA2 0.202 4.163 3.960 0.001 0.000 0.259 158 G HA3 0.202 4.163 3.960 0.001 0.000 0.259 158 G C 0.320 175.237 174.900 0.030 0.000 1.263 158 G CA 0.690 45.809 45.100 0.030 0.000 0.928 158 G HN 2.166 nan 8.290 nan 0.000 0.572 159 T N 1.048 115.618 114.554 0.028 0.000 2.728 159 T HA 0.513 4.864 4.350 0.001 0.000 0.296 159 T C 1.740 176.458 174.700 0.030 0.000 0.940 159 T CA 0.738 62.854 62.100 0.028 0.000 1.013 159 T CB 1.188 70.070 68.868 0.024 0.000 0.912 159 T HN 1.183 nan 8.240 nan 0.000 0.484 160 T N 1.128 115.703 114.554 0.035 0.000 2.901 160 T HA -0.031 4.320 4.350 0.001 0.000 0.252 160 T C 1.632 176.359 174.700 0.045 0.000 1.035 160 T CA 0.318 62.444 62.100 0.042 0.000 1.142 160 T CB -0.240 68.656 68.868 0.045 0.000 0.869 160 T HN 0.414 nan 8.240 nan 0.000 0.442 161 E N 2.765 122.989 120.200 0.039 0.000 2.149 161 E HA -0.146 4.205 4.350 0.001 0.000 0.215 161 E C -0.253 176.368 176.600 0.036 0.000 1.055 161 E CA 2.381 58.804 56.400 0.038 0.000 0.870 161 E CB -1.638 28.080 29.700 0.030 0.000 0.764 161 E HN 0.526 nan 8.360 nan 0.000 0.463 162 P HA -0.061 nan 4.420 nan 0.000 0.217 162 P C 1.507 178.817 177.300 0.017 0.000 1.154 162 P CA 1.251 64.363 63.100 0.020 0.000 0.841 162 P CB -0.005 31.704 31.700 0.016 0.000 0.788 163 I N 0.176 120.759 120.570 0.022 0.000 2.226 163 I HA -0.198 3.973 4.170 0.001 0.000 0.245 163 I C 2.666 178.796 176.117 0.022 0.000 1.100 163 I CA 1.493 62.803 61.300 0.017 0.000 1.374 163 I CB -0.977 37.038 38.000 0.026 0.000 1.057 163 I HN -0.099 nan 8.210 nan 0.000 0.413 164 A N 0.780 123.639 122.820 0.065 0.000 1.898 164 A HA -0.260 4.061 4.320 0.001 0.000 0.216 164 A C 2.187 179.831 177.584 0.099 0.000 1.181 164 A CA 2.120 54.241 52.037 0.139 0.000 0.620 164 A CB -1.067 18.028 19.000 0.158 0.000 0.819 164 A HN 0.548 nan 8.150 nan 0.000 0.442 165 N N 0.006 118.742 118.700 0.059 0.000 2.084 165 N HA -0.149 4.592 4.740 0.001 0.000 0.190 165 N C 1.977 177.486 175.510 -0.002 0.000 1.030 165 N CA 1.206 54.280 53.050 0.039 0.000 0.849 165 N CB -0.228 38.278 38.487 0.031 0.000 1.012 165 N HN 0.381 nan 8.380 nan 0.000 0.423 166 A N 1.432 124.238 122.820 -0.022 0.000 1.917 166 A HA -0.154 4.167 4.320 0.001 0.000 0.219 166 A C 2.235 179.757 177.584 -0.103 0.000 1.182 166 A CA 1.159 53.167 52.037 -0.048 0.000 0.633 166 A CB -0.769 18.205 19.000 -0.044 0.000 0.819 166 A HN 0.361 nan 8.150 nan 0.000 0.448 167 L N -0.938 120.171 121.223 -0.191 0.000 2.109 167 L HA -0.142 4.199 4.340 0.001 0.000 0.207 167 L C 2.428 179.059 176.870 -0.398 0.000 1.086 167 L CA 1.283 55.860 54.840 -0.439 0.000 0.760 167 L CB -0.379 41.130 42.059 -0.917 0.000 0.910 167 L HN 0.334 nan 8.230 nan 0.000 0.437 168 K N 0.063 120.374 120.400 -0.148 0.000 2.293 168 K HA -0.239 4.082 4.320 0.001 0.000 0.204 168 K C 1.580 178.207 176.600 0.045 0.000 1.045 168 K CA 1.607 57.938 56.287 0.074 0.000 0.933 168 K CB -0.020 32.559 32.500 0.131 0.000 0.736 168 K HN 0.510 nan 8.250 nan 0.000 0.463 169 E N -0.680 119.514 120.200 -0.010 0.000 2.279 169 E HA -0.040 4.311 4.350 0.001 0.000 0.199 169 E C 1.820 178.407 176.600 -0.021 0.000 0.893 169 E CA 0.575 56.975 56.400 -0.001 0.000 0.978 169 E CB 0.174 29.870 29.700 -0.006 0.000 0.964 169 E HN 0.175 nan 8.360 nan 0.000 0.486 170 S N 0.576 116.243 115.700 -0.055 0.000 2.500 170 S HA -0.154 4.317 4.470 0.001 0.000 0.239 170 S C 0.655 175.213 174.600 -0.070 0.000 0.989 170 S CA 0.057 58.217 58.200 -0.066 0.000 0.951 170 S CB -0.509 62.645 63.200 -0.076 0.000 0.759 170 S HN 0.284 nan 8.310 nan 0.000 0.523 171 Y N 3.352 123.529 120.300 -0.205 0.000 2.754 171 Y HA 0.384 4.936 4.550 0.002 0.000 0.349 171 Y C 0.373 176.190 175.900 -0.137 0.000 1.179 171 Y CA -1.003 56.972 58.100 -0.209 0.000 1.538 171 Y CB -0.505 37.800 38.460 -0.259 0.000 1.200 171 Y HN 0.305 nan 8.280 nan 0.000 0.522 172 A N 7.039 129.515 122.820 -0.573 0.000 2.343 172 A HA 0.172 4.493 4.320 0.001 0.000 0.305 172 A C 1.478 178.548 177.584 -0.856 0.000 1.308 172 A CA -0.415 51.306 52.037 -0.527 0.000 0.949 172 A CB -0.024 18.808 19.000 -0.280 0.000 1.148 172 A HN 0.923 nan 8.150 nan 0.000 0.545 173 E N 2.347 122.067 120.200 -0.801 0.000 2.086 173 E HA -0.250 4.101 4.350 0.001 0.000 0.205 173 E C 0.289 176.683 176.600 -0.343 0.000 1.027 173 E CA 1.831 57.842 56.400 -0.647 0.000 0.830 173 E CB 0.135 29.686 29.700 -0.248 0.000 0.751 173 E HN 0.773 nan 8.360 nan 0.000 0.456 174 N N -0.351 118.216 118.700 -0.221 0.000 2.761 174 N HA 0.242 4.983 4.740 0.001 0.000 0.317 174 N C -1.082 174.385 175.510 -0.072 0.000 1.546 174 N CA 0.228 53.216 53.050 -0.104 0.000 1.015 174 N CB 0.631 39.081 38.487 -0.063 0.000 1.343 174 N HN 0.184 nan 8.380 nan 0.000 0.504 175 A N -0.073 122.696 122.820 -0.084 0.000 2.429 175 A HA 0.360 4.681 4.320 0.001 0.000 0.242 175 A C 0.694 178.332 177.584 0.090 0.000 1.088 175 A CA -0.226 51.791 52.037 -0.033 0.000 0.784 175 A CB 0.189 19.148 19.000 -0.068 0.000 1.038 175 A HN 0.423 nan 8.150 nan 0.000 0.501 176 S N -0.208 115.521 115.700 0.049 0.000 2.632 176 S HA 0.307 4.778 4.470 0.001 0.000 0.271 176 S C 1.205 175.797 174.600 -0.014 0.000 1.260 176 S CA -0.289 57.961 58.200 0.083 0.000 1.010 176 S CB 0.524 63.738 63.200 0.024 0.000 0.965 176 S HN 1.039 nan 8.310 nan 0.000 0.534 177 L N 3.773 124.950 121.223 -0.077 0.000 1.978 177 L HA -0.077 4.264 4.340 0.001 0.000 0.218 177 L C 2.791 179.499 176.870 -0.271 0.000 1.075 177 L CA 2.970 57.550 54.840 -0.433 0.000 0.767 177 L CB -1.624 40.287 42.059 -0.246 0.000 0.890 177 L HN 0.995 nan 8.230 nan 0.000 0.434 178 T N -1.840 112.632 114.554 -0.136 0.000 2.759 178 T HA -0.203 4.148 4.350 0.001 0.000 0.269 178 T C 1.510 176.155 174.700 -0.091 0.000 1.042 178 T CA 1.958 64.000 62.100 -0.098 0.000 1.140 178 T CB -0.410 68.423 68.868 -0.058 0.000 0.864 178 T HN 0.533 nan 8.240 nan 0.000 0.455 179 D N 0.705 121.055 120.400 -0.083 0.000 2.097 179 D HA 0.110 4.751 4.640 0.001 0.000 0.197 179 D C 2.435 178.681 176.300 -0.089 0.000 0.984 179 D CA 1.317 55.273 54.000 -0.074 0.000 0.826 179 D CB -0.411 40.354 40.800 -0.059 0.000 0.973 179 D HN 0.512 nan 8.370 nan 0.000 0.460 180 A N 0.319 123.070 122.820 -0.116 0.000 1.898 180 A HA -0.094 4.226 4.320 0.001 0.000 0.216 180 A C 2.025 179.543 177.584 -0.110 0.000 1.181 180 A CA 0.874 52.844 52.037 -0.111 0.000 0.620 180 A CB -0.742 18.180 19.000 -0.130 0.000 0.819 180 A HN 0.247 nan 8.150 nan 0.000 0.442 181 L N 0.009 121.148 121.223 -0.141 0.000 1.989 181 L HA -0.172 4.169 4.340 0.001 0.000 0.211 181 L C 2.380 179.209 176.870 -0.068 0.000 1.071 181 L CA 2.685 57.464 54.840 -0.102 0.000 0.749 181 L CB -0.825 41.169 42.059 -0.108 0.000 0.890 181 L HN 0.433 nan 8.230 nan 0.000 0.431 182 R N -0.164 120.296 120.500 -0.067 0.000 2.136 182 R HA -0.226 4.115 4.340 0.001 0.000 0.242 182 R C 2.177 178.446 176.300 -0.051 0.000 1.131 182 R CA 2.536 58.605 56.100 -0.053 0.000 0.937 182 R CB -0.710 29.559 30.300 -0.052 0.000 0.863 182 R HN 0.457 nan 8.270 nan 0.000 0.435 183 I N 0.646 121.180 120.570 -0.059 0.000 2.151 183 I HA -0.281 3.890 4.170 0.001 0.000 0.243 183 I C 2.385 178.468 176.117 -0.055 0.000 1.080 183 I CA 1.835 63.098 61.300 -0.061 0.000 1.339 183 I CB -1.763 36.195 38.000 -0.070 0.000 1.039 183 I HN 0.415 nan 8.210 nan 0.000 0.409 184 A N 0.835 123.626 122.820 -0.049 0.000 1.835 184 A HA -0.161 4.160 4.320 0.001 0.000 0.215 184 A C 2.518 180.086 177.584 -0.026 0.000 1.199 184 A CA 2.368 54.384 52.037 -0.036 0.000 0.615 184 A CB -1.162 17.823 19.000 -0.025 0.000 0.838 184 A HN 0.234 nan 8.150 nan 0.000 0.444 185 V N 0.118 120.018 119.914 -0.023 0.000 2.324 185 V HA -0.299 3.822 4.120 0.001 0.000 0.250 185 V C 3.025 179.110 176.094 -0.016 0.000 1.060 185 V CA 2.209 64.500 62.300 -0.015 0.000 1.042 185 V CB -1.536 30.277 31.823 -0.015 0.000 0.650 185 V HN 0.646 nan 8.190 nan 0.000 0.450 186 A N 0.163 122.969 122.820 -0.024 0.000 1.877 186 A HA -0.088 4.233 4.320 0.001 0.000 0.216 186 A C 2.442 180.011 177.584 -0.026 0.000 1.186 186 A CA 2.093 54.116 52.037 -0.024 0.000 0.620 186 A CB -0.927 18.056 19.000 -0.030 0.000 0.822 186 A HN 0.613 nan 8.150 nan 0.000 0.443 187 A N -0.752 122.047 122.820 -0.036 0.000 2.024 187 A HA -0.049 4.272 4.320 0.001 0.000 0.220 187 A C 2.184 179.755 177.584 -0.022 0.000 1.164 187 A CA 1.520 53.532 52.037 -0.042 0.000 0.643 187 A CB -0.496 18.460 19.000 -0.073 0.000 0.806 187 A HN 0.547 nan 8.150 nan 0.000 0.451 188 L N -1.172 120.044 121.223 -0.013 0.000 2.068 188 L HA -0.065 4.276 4.340 0.001 0.000 0.204 188 L C 2.665 179.537 176.870 0.003 0.000 1.076 188 L CA 0.854 55.695 54.840 0.001 0.000 0.753 188 L CB -0.260 41.803 42.059 0.007 0.000 0.910 188 L HN 0.319 nan 8.230 nan 0.000 0.439 189 R N -0.221 120.278 120.500 -0.001 0.000 2.211 189 R HA -0.189 4.152 4.340 0.001 0.000 0.240 189 R C 2.156 178.456 176.300 0.000 0.000 1.144 189 R CA 1.032 57.132 56.100 0.000 0.000 0.992 189 R CB -0.465 29.832 30.300 -0.003 0.000 0.869 189 R HN 0.446 nan 8.270 nan 0.000 0.462 190 A N 0.824 123.642 122.820 -0.002 0.000 2.024 190 A HA -0.065 4.256 4.320 0.001 0.000 0.220 190 A C 1.475 179.062 177.584 0.005 0.000 1.164 190 A CA 1.503 53.539 52.037 -0.001 0.000 0.643 190 A CB -0.221 18.775 19.000 -0.006 0.000 0.806 190 A HN 0.366 nan 8.150 nan 0.000 0.451 191 G N -0.639 108.166 108.800 0.009 0.000 3.288 191 G HA2 0.494 4.454 3.960 0.001 0.000 0.337 191 G HA3 0.494 4.454 3.960 0.001 0.000 0.337 191 G C -0.418 174.490 174.900 0.013 0.000 1.142 191 G CA 0.624 45.732 45.100 0.013 0.000 1.304 191 G HN 0.456 nan 8.290 nan 0.000 0.475 204 G N 1.027 109.830 108.800 0.005 0.000 2.314 204 G HA2 -0.091 3.870 3.960 0.001 0.000 0.292 204 G HA3 -0.091 3.870 3.960 0.001 0.000 0.292 204 G C -0.099 174.803 174.900 0.003 0.000 1.059 204 G CA 0.270 45.373 45.100 0.004 0.000 0.982 204 G HN 0.680 nan 8.290 nan 0.000 0.505 205 V N -0.255 119.662 119.914 0.004 0.000 3.262 205 V HA 0.675 4.796 4.120 0.001 0.000 0.313 205 V C 1.824 177.920 176.094 0.004 0.000 1.070 205 V CA 0.125 62.427 62.300 0.003 0.000 1.049 205 V CB 1.438 33.262 31.823 0.003 0.000 1.157 205 V HN 1.059 nan 8.190 nan 0.000 0.454 206 A N 0.766 123.587 122.820 0.002 0.000 2.247 206 A HA 0.029 4.350 4.320 0.001 0.000 0.205 206 A C 1.328 178.916 177.584 0.007 0.000 1.261 206 A CA 1.058 53.097 52.037 0.003 0.000 0.853 206 A CB -0.515 18.485 19.000 -0.000 0.000 0.793 206 A HN 0.620 nan 8.150 nan 0.000 0.487 207 S N 0.142 115.847 115.700 0.009 0.000 2.912 207 S HA 0.547 5.018 4.470 0.001 0.000 0.184 207 S C -0.480 174.132 174.600 0.019 0.000 1.390 207 S CA -0.537 57.671 58.200 0.013 0.000 1.088 207 S CB -1.194 62.011 63.200 0.010 0.000 1.284 207 S HN 0.614 nan 8.310 nan 0.000 0.502 208 L N -0.475 120.762 121.223 0.024 0.000 2.933 208 L HA 0.697 5.038 4.340 0.001 0.000 0.271 208 L C -0.818 176.079 176.870 0.044 0.000 1.071 208 L CA -0.962 53.900 54.840 0.035 0.000 0.938 208 L CB 0.882 42.960 42.059 0.033 0.000 1.534 208 L HN 0.158 nan 8.230 nan 0.000 0.396 209 E N 0.122 120.359 120.200 0.061 0.000 2.151 209 E HA 0.757 5.108 4.350 0.001 0.000 0.275 209 E C -1.783 174.869 176.600 0.086 0.000 0.936 209 E CA -0.700 55.746 56.400 0.077 0.000 0.777 209 E CB 1.845 31.605 29.700 0.101 0.000 1.108 209 E HN 0.549 nan 8.360 nan 0.000 0.401 210 V N 2.773 122.733 119.914 0.076 0.000 2.686 210 V HA 0.820 4.941 4.120 0.001 0.000 0.306 210 V C -0.733 175.403 176.094 0.069 0.000 1.065 210 V CA -0.514 61.835 62.300 0.081 0.000 0.894 210 V CB 1.511 33.357 31.823 0.039 0.000 1.004 210 V HN 0.819 nan 8.190 nan 0.000 0.424 211 A N 3.780 126.679 122.820 0.131 0.000 2.606 211 A HA 1.002 5.323 4.320 0.001 0.000 0.293 211 A C -1.108 176.612 177.584 0.227 0.000 1.082 211 A CA -0.387 51.683 52.037 0.056 0.000 0.685 211 A CB 2.251 21.226 19.000 -0.042 0.000 1.284 211 A HN 1.744 nan 8.150 nan 0.000 0.408 212 V N -1.706 118.289 119.914 0.135 0.000 3.040 212 V HA 0.827 4.947 4.120 0.001 0.000 0.312 212 V C -1.270 175.054 176.094 0.383 0.000 1.115 212 V CA -0.930 61.546 62.300 0.295 0.000 0.998 212 V CB 1.704 33.653 31.823 0.210 0.000 1.042 212 V HN 0.717 nan 8.190 nan 0.000 0.433 213 L N 2.656 124.138 121.223 0.431 0.000 2.314 213 L HA 0.467 4.808 4.340 0.001 0.000 0.275 213 L C 0.003 177.020 176.870 0.245 0.000 1.068 213 L CA 0.310 55.381 54.840 0.384 0.000 0.894 213 L CB 0.005 42.295 42.059 0.384 0.000 1.275 213 L HN 0.864 nan 8.230 nan 0.000 0.432 214 D N 2.236 122.760 120.400 0.207 0.000 2.416 214 D HA 0.190 4.831 4.640 0.001 0.000 0.240 214 D C 1.330 177.699 176.300 0.115 0.000 1.250 214 D CA 0.295 54.385 54.000 0.150 0.000 0.967 214 D CB 1.121 41.995 40.800 0.124 0.000 1.059 214 D HN 0.548 nan 8.370 nan 0.000 0.512 215 A N 4.221 127.091 122.820 0.083 0.000 2.032 215 A HA -0.296 4.025 4.320 0.001 0.000 0.221 215 A C 2.044 179.716 177.584 0.145 0.000 1.165 215 A CA 1.650 53.745 52.037 0.097 0.000 0.645 215 A CB -0.566 18.459 19.000 0.042 0.000 0.807 215 A HN 0.632 nan 8.150 nan 0.000 0.453 216 N N -0.362 118.413 118.700 0.125 0.000 2.223 216 N HA -0.098 4.643 4.740 0.001 0.000 0.185 216 N C 0.720 176.313 175.510 0.139 0.000 1.016 216 N CA 0.367 53.522 53.050 0.174 0.000 0.863 216 N CB -0.195 38.365 38.487 0.121 0.000 0.983 216 N HN 0.302 nan 8.380 nan 0.000 0.429 217 R N 0.963 121.490 120.500 0.044 0.000 2.585 217 R HA -0.020 4.321 4.340 0.001 0.000 0.275 217 R C -1.599 174.541 176.300 -0.265 0.000 1.018 217 R CA -0.868 55.183 56.100 -0.082 0.000 1.072 217 R CB -0.040 30.249 30.300 -0.019 0.000 0.953 217 R HN 0.259 nan 8.270 nan 0.000 0.419 218 P HA -0.163 nan 4.420 nan 0.000 0.208 218 P C 1.040 178.171 177.300 -0.282 0.000 1.189 218 P CA 1.349 64.008 63.100 -0.735 0.000 0.931 218 P CB 0.171 31.575 31.700 -0.494 0.000 0.783 219 R N -1.369 119.029 120.500 -0.169 0.000 1.921 219 R HA 0.196 4.537 4.340 0.001 0.000 0.190 219 R C 0.754 177.006 176.300 -0.079 0.000 1.595 219 R CA -0.066 55.972 56.100 -0.103 0.000 1.236 219 R CB 0.053 30.297 30.300 -0.093 0.000 1.010 219 R HN -0.137 nan 8.270 nan 0.000 0.482 220 R N 1.417 121.879 120.500 -0.063 0.000 2.357 220 R HA 0.095 4.435 4.340 0.001 0.000 0.330 220 R C -0.284 176.045 176.300 0.049 0.000 1.102 220 R CA 0.167 56.256 56.100 -0.018 0.000 0.974 220 R CB 1.036 31.331 30.300 -0.008 0.000 1.002 220 R HN 0.420 nan 8.270 nan 0.000 0.463 221 A N 4.325 127.198 122.820 0.088 0.000 2.346 221 A HA 0.037 4.358 4.320 0.001 0.000 0.242 221 A C -0.248 177.497 177.584 0.269 0.000 1.323 221 A CA 0.010 52.132 52.037 0.142 0.000 0.940 221 A CB -0.156 18.927 19.000 0.138 0.000 0.943 221 A HN 0.529 nan 8.150 nan 0.000 0.501 222 F N 0.128 120.117 119.950 0.064 0.000 2.508 222 F HA 0.701 5.229 4.527 0.002 0.000 0.325 222 F C 0.086 175.930 175.800 0.073 0.000 1.090 222 F CA -1.365 56.691 58.000 0.093 0.000 0.945 222 F CB 1.294 40.343 39.000 0.081 0.000 1.156 222 F HN 0.155 nan 8.300 nan 0.000 0.463 223 R N 5.532 125.735 120.500 -0.496 0.000 2.522 223 R HA 0.361 4.702 4.340 0.001 0.000 0.273 223 R C -1.407 174.557 176.300 -0.559 0.000 1.133 223 R CA -0.710 55.143 56.100 -0.410 0.000 0.969 223 R CB 1.466 31.680 30.300 -0.143 0.000 1.235 223 R HN 0.829 nan 8.270 nan 0.000 0.433 224 R N 3.560 123.777 120.500 -0.472 0.000 2.390 224 R HA 0.291 4.632 4.340 0.001 0.000 0.291 224 R C -0.085 176.130 176.300 -0.142 0.000 1.070 224 R CA -0.683 55.237 56.100 -0.299 0.000 1.014 224 R CB 0.711 30.903 30.300 -0.181 0.000 1.007 224 R HN 0.301 nan 8.270 nan 0.000 0.466 225 I N 2.082 122.602 120.570 -0.084 0.000 2.308 225 I HA -0.016 4.155 4.170 0.001 0.000 0.293 225 I C 1.213 177.314 176.117 -0.028 0.000 1.078 225 I CA 0.565 61.837 61.300 -0.047 0.000 1.292 225 I CB 1.150 39.130 38.000 -0.033 0.000 1.423 225 I HN 0.602 nan 8.210 nan 0.000 0.493 226 T N 3.901 118.439 114.554 -0.027 0.000 2.619 226 T HA 0.137 4.488 4.350 0.001 0.000 0.330 226 T C 1.511 176.206 174.700 -0.009 0.000 1.037 226 T CA 0.489 62.580 62.100 -0.015 0.000 1.005 226 T CB 0.530 69.389 68.868 -0.015 0.000 1.084 226 T HN 0.755 nan 8.240 nan 0.000 0.521 227 G N 0.118 108.915 108.800 -0.004 0.000 2.395 227 G HA2 -0.119 3.842 3.960 0.001 0.000 0.214 227 G HA3 -0.119 3.842 3.960 0.001 0.000 0.214 227 G C 1.957 176.854 174.900 -0.005 0.000 1.177 227 G CA 1.022 46.121 45.100 -0.003 0.000 0.794 227 G HN 0.806 nan 8.290 nan 0.000 0.532 228 S N 1.462 117.159 115.700 -0.006 0.000 2.345 228 S HA 0.166 4.637 4.470 0.001 0.000 0.219 228 S C 2.646 177.241 174.600 -0.009 0.000 1.031 228 S CA 1.462 59.658 58.200 -0.007 0.000 0.984 228 S CB -0.690 62.507 63.200 -0.006 0.000 0.874 228 S HN 0.536 nan 8.310 nan 0.000 0.451 229 A N 1.917 124.730 122.820 -0.011 0.000 1.972 229 A HA 0.127 4.448 4.320 0.001 0.000 0.219 229 A C 2.239 179.813 177.584 -0.017 0.000 1.169 229 A CA 1.286 53.314 52.037 -0.014 0.000 0.635 229 A CB -0.923 18.068 19.000 -0.015 0.000 0.810 229 A HN 0.576 nan 8.150 nan 0.000 0.446 230 L N -0.790 120.423 121.223 -0.017 0.000 1.990 230 L HA -0.292 4.049 4.340 0.001 0.000 0.213 230 L C 2.667 179.526 176.870 -0.018 0.000 1.072 230 L CA 2.047 56.876 54.840 -0.018 0.000 0.755 230 L CB -0.382 41.669 42.059 -0.012 0.000 0.889 230 L HN 0.367 nan 8.230 nan 0.000 0.432 231 Q N -0.102 119.690 119.800 -0.014 0.000 2.133 231 Q HA -0.277 4.064 4.340 0.001 0.000 0.208 231 Q C 2.288 178.279 176.000 -0.016 0.000 0.991 231 Q CA 1.929 57.724 55.803 -0.013 0.000 0.867 231 Q CB -0.581 28.151 28.738 -0.010 0.000 0.911 231 Q HN 0.749 nan 8.270 nan 0.000 0.417 232 A N -0.011 122.799 122.820 -0.016 0.000 2.032 232 A HA -0.167 4.154 4.320 0.001 0.000 0.221 232 A C 1.825 179.396 177.584 -0.022 0.000 1.165 232 A CA 1.432 53.459 52.037 -0.017 0.000 0.645 232 A CB -0.209 18.782 19.000 -0.015 0.000 0.807 232 A HN 0.304 nan 8.150 nan 0.000 0.453 233 L N -1.902 119.304 121.223 -0.027 0.000 2.672 233 L HA 0.332 4.673 4.340 0.001 0.000 0.236 233 L C 0.576 177.424 176.870 -0.037 0.000 1.092 233 L CA -0.091 54.727 54.840 -0.037 0.000 0.887 233 L CB -0.424 41.605 42.059 -0.050 0.000 1.168 233 L HN 0.304 nan 8.230 nan 0.000 0.502 234 L N 0.361 121.566 121.223 -0.030 0.000 2.483 234 L HA 0.117 4.458 4.340 0.001 0.000 0.276 234 L C 0.198 177.053 176.870 -0.025 0.000 1.213 234 L CA 0.340 55.165 54.840 -0.026 0.000 0.843 234 L CB 0.780 42.828 42.059 -0.019 0.000 1.107 234 L HN -0.131 nan 8.230 nan 0.000 0.487 235 V N 4.779 124.678 119.914 -0.025 0.000 2.498 235 V HA 0.205 4.326 4.120 0.001 0.000 0.279 235 V C -0.059 176.024 176.094 -0.018 0.000 1.048 235 V CA -0.574 61.711 62.300 -0.024 0.000 0.967 235 V CB 1.190 32.996 31.823 -0.027 0.000 0.988 235 V HN 0.953 nan 8.190 nan 0.000 0.473 236 D N 4.284 124.674 120.400 -0.017 0.000 2.382 236 D HA 0.350 4.991 4.640 0.001 0.000 0.245 236 D C 0.133 176.425 176.300 -0.013 0.000 1.120 236 D CA 0.228 54.220 54.000 -0.013 0.000 0.890 236 D CB 0.944 41.736 40.800 -0.013 0.000 1.201 236 D HN 0.841 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 4.341 4.340 0.001 0.000 0.214 237 Q CA 0.000 55.797 55.803 -0.009 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