REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2fhh_1_K 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 0.000 174.605 174.600 0.009 0.000 1.055 8 S CA 0.000 58.204 58.200 0.006 0.000 1.107 8 S CB 0.000 63.204 63.200 0.007 0.000 0.593 9 P HA -0.245 nan 4.420 nan 0.000 0.220 9 P C 1.515 178.829 177.300 0.024 0.000 1.155 9 P CA 1.834 64.942 63.100 0.014 0.000 0.880 9 P CB 0.185 31.893 31.700 0.015 0.000 0.790 10 E N -0.885 119.330 120.200 0.026 0.000 2.028 10 E HA -0.229 4.121 4.350 -0.000 0.000 0.191 10 E C 2.231 178.854 176.600 0.038 0.000 0.988 10 E CA 0.891 57.312 56.400 0.035 0.000 0.799 10 E CB -0.338 29.380 29.700 0.029 0.000 0.755 10 E HN 0.185 nan 8.360 nan 0.000 0.447 11 Q N -0.085 119.731 119.800 0.027 0.000 2.167 11 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 11 Q C 1.981 177.993 176.000 0.020 0.000 0.970 11 Q CA 1.085 56.903 55.803 0.025 0.000 0.855 11 Q CB -0.046 28.702 28.738 0.017 0.000 0.911 11 Q HN 0.317 nan 8.270 nan 0.000 0.438 12 A N 0.994 123.821 122.820 0.012 0.000 1.883 12 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 12 A C 2.020 179.599 177.584 -0.007 0.000 1.186 12 A CA 1.604 53.638 52.037 -0.005 0.000 0.624 12 A CB -0.484 18.509 19.000 -0.013 0.000 0.822 12 A HN 0.373 nan 8.150 nan 0.000 0.444 13 M N -1.095 118.522 119.600 0.028 0.000 2.279 13 M HA -0.066 4.414 4.480 -0.000 0.000 0.264 13 M C 2.113 178.497 176.300 0.140 0.000 1.062 13 M CA 1.264 56.614 55.300 0.083 0.000 1.099 13 M CB -1.127 31.568 32.600 0.159 0.000 1.394 13 M HN 0.455 nan 8.290 nan 0.000 0.426 14 R N 0.126 120.684 120.500 0.097 0.000 2.090 14 R HA -0.079 4.261 4.340 -0.000 0.000 0.228 14 R C 2.007 178.350 176.300 0.072 0.000 1.110 14 R CA 0.975 57.135 56.100 0.100 0.000 0.973 14 R CB 0.133 30.474 30.300 0.068 0.000 0.869 14 R HN 0.448 nan 8.270 nan 0.000 0.440 15 E N -0.232 119.986 120.200 0.030 0.000 2.106 15 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 15 E C 2.032 178.617 176.600 -0.024 0.000 0.984 15 E CA 0.720 57.120 56.400 -0.000 0.000 0.806 15 E CB 0.149 29.839 29.700 -0.017 0.000 0.750 15 E HN 0.203 nan 8.360 nan 0.000 0.458 16 R N 0.566 121.029 120.500 -0.061 0.000 2.080 16 R HA -0.079 4.261 4.340 -0.000 0.000 0.236 16 R C 2.482 178.778 176.300 -0.007 0.000 1.137 16 R CA 0.997 56.995 56.100 -0.170 0.000 0.943 16 R CB -1.104 28.869 30.300 -0.545 0.000 0.846 16 R HN 0.043 nan 8.270 nan 0.000 0.431 17 S N 1.136 116.988 115.700 0.254 0.000 2.359 17 S HA -0.172 4.298 4.470 -0.000 0.000 0.223 17 S C 1.821 176.412 174.600 -0.014 0.000 1.039 17 S CA 1.270 59.651 58.200 0.301 0.000 1.042 17 S CB -0.154 63.284 63.200 0.397 0.000 0.915 17 S HN 0.303 nan 8.310 nan 0.000 0.439 18 E N 0.988 121.203 120.200 0.024 0.000 2.033 18 E HA -0.165 4.185 4.350 -0.000 0.000 0.199 18 E C 2.167 178.729 176.600 -0.062 0.000 1.011 18 E CA 1.097 57.490 56.400 -0.011 0.000 0.815 18 E CB -0.628 29.077 29.700 0.008 0.000 0.755 18 E HN 0.446 nan 8.360 nan 0.000 0.451 19 L N 0.416 121.600 121.223 -0.064 0.000 1.997 19 L HA -0.292 4.048 4.340 -0.000 0.000 0.216 19 L C 2.407 179.212 176.870 -0.109 0.000 1.074 19 L CA 2.295 57.092 54.840 -0.072 0.000 0.763 19 L CB -0.391 41.628 42.059 -0.066 0.000 0.890 19 L HN 0.141 nan 8.230 nan 0.000 0.434 20 A N -0.493 122.211 122.820 -0.194 0.000 1.858 20 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 20 A C 2.453 179.851 177.584 -0.310 0.000 1.190 20 A CA 1.775 53.634 52.037 -0.297 0.000 0.617 20 A CB -0.750 17.912 19.000 -0.563 0.000 0.827 20 A HN 0.477 nan 8.150 nan 0.000 0.443 21 R N 0.120 120.391 120.500 -0.380 0.000 2.096 21 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 21 R C 2.006 178.285 176.300 -0.035 0.000 1.127 21 R CA 1.818 57.834 56.100 -0.141 0.000 0.968 21 R CB -0.327 29.958 30.300 -0.025 0.000 0.861 21 R HN 0.596 nan 8.270 nan 0.000 0.440 22 K N -0.999 119.374 120.400 -0.044 0.000 2.002 22 K HA -0.088 4.232 4.320 -0.000 0.000 0.209 22 K C 2.084 178.682 176.600 -0.003 0.000 1.048 22 K CA 1.447 57.725 56.287 -0.013 0.000 0.930 22 K CB -0.457 32.033 32.500 -0.017 0.000 0.714 22 K HN 0.309 nan 8.250 nan 0.000 0.438 23 G N 1.853 110.644 108.800 -0.014 0.000 2.469 23 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.219 23 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.219 23 G C 1.424 176.345 174.900 0.035 0.000 1.150 23 G CA 0.701 45.805 45.100 0.007 0.000 0.763 23 G HN 0.086 nan 8.290 nan 0.000 0.561 24 I N 1.827 122.420 120.570 0.039 0.000 2.226 24 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 24 I C 3.253 179.406 176.117 0.060 0.000 1.100 24 I CA 1.172 62.514 61.300 0.070 0.000 1.374 24 I CB -1.330 36.730 38.000 0.100 0.000 1.057 24 I HN 0.274 nan 8.210 nan 0.000 0.413 25 A N 1.805 124.653 122.820 0.046 0.000 1.865 25 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 25 A C 2.380 179.986 177.584 0.038 0.000 1.191 25 A CA 2.055 54.116 52.037 0.040 0.000 0.623 25 A CB -0.760 18.260 19.000 0.033 0.000 0.826 25 A HN 0.554 nan 8.150 nan 0.000 0.444 26 R N -0.276 120.244 120.500 0.034 0.000 2.316 26 R HA 0.299 4.639 4.340 -0.000 0.000 0.202 26 R C 0.893 177.219 176.300 0.043 0.000 1.029 26 R CA 0.698 56.818 56.100 0.033 0.000 1.018 26 R CB -0.564 29.751 30.300 0.025 0.000 0.888 26 R HN 0.387 nan 8.270 nan 0.000 0.471 27 A N 1.714 124.568 122.820 0.056 0.000 2.313 27 A HA 0.282 4.602 4.320 -0.000 0.000 0.261 27 A C -0.335 177.288 177.584 0.065 0.000 1.090 27 A CA -0.612 51.470 52.037 0.075 0.000 0.807 27 A CB 0.492 19.553 19.000 0.103 0.000 1.055 27 A HN 0.323 nan 8.150 nan 0.000 0.492 28 K N 0.105 120.549 120.400 0.073 0.000 2.136 28 K HA 0.387 4.707 4.320 -0.000 0.000 0.237 28 K C -0.153 176.476 176.600 0.049 0.000 1.048 28 K CA -0.100 56.222 56.287 0.058 0.000 0.880 28 K CB 0.269 32.807 32.500 0.063 0.000 1.105 28 K HN 0.553 nan 8.250 nan 0.000 0.507 29 S N 0.248 115.971 115.700 0.039 0.000 2.509 29 S HA 0.448 4.918 4.470 -0.000 0.000 0.297 29 S C -0.831 173.785 174.600 0.027 0.000 1.118 29 S CA -0.892 57.327 58.200 0.030 0.000 1.074 29 S CB 1.483 64.698 63.200 0.026 0.000 1.038 29 S HN 0.263 nan 8.310 nan 0.000 0.498 30 V N 2.844 122.769 119.914 0.019 0.000 2.709 30 V HA 0.637 4.757 4.120 -0.000 0.000 0.308 30 V C -0.788 175.324 176.094 0.029 0.000 1.062 30 V CA -0.624 61.690 62.300 0.023 0.000 0.901 30 V CB 2.020 33.839 31.823 -0.006 0.000 1.003 30 V HN 0.645 nan 8.190 nan 0.000 0.425 31 V N 2.717 122.655 119.914 0.039 0.000 2.709 31 V HA 0.919 5.039 4.120 -0.000 0.000 0.308 31 V C -0.106 175.981 176.094 -0.011 0.000 1.062 31 V CA -0.385 61.929 62.300 0.023 0.000 0.901 31 V CB 2.026 33.852 31.823 0.005 0.000 1.003 31 V HN 1.090 nan 8.190 nan 0.000 0.425 32 A N 5.108 127.890 122.820 -0.063 0.000 2.386 32 A HA 1.051 5.371 4.320 -0.000 0.000 0.311 32 A C -1.401 176.100 177.584 -0.138 0.000 1.068 32 A CA -0.516 51.366 52.037 -0.259 0.000 0.743 32 A CB 1.653 20.386 19.000 -0.445 0.000 1.258 32 A HN 1.182 nan 8.150 nan 0.000 0.429 33 L N -1.137 119.995 121.223 -0.152 0.000 2.518 33 L HA 0.917 5.257 4.340 -0.000 0.000 0.257 33 L C -0.152 176.766 176.870 0.080 0.000 0.980 33 L CA -0.897 53.946 54.840 0.006 0.000 0.837 33 L CB 1.125 43.236 42.059 0.086 0.000 1.410 33 L HN 0.986 nan 8.230 nan 0.000 0.410 34 A N 1.113 124.042 122.820 0.181 0.000 2.331 34 A HA 0.769 5.089 4.320 -0.000 0.000 0.283 34 A C -0.864 176.957 177.584 0.395 0.000 1.142 34 A CA -0.120 52.068 52.037 0.253 0.000 0.812 34 A CB 0.071 19.191 19.000 0.199 0.000 1.074 34 A HN 1.155 nan 8.150 nan 0.000 0.497 35 Y N -1.043 119.310 120.300 0.089 0.000 2.677 35 Y HA 0.623 5.173 4.550 -0.000 0.000 0.334 35 Y C 1.024 176.935 175.900 0.019 0.000 1.154 35 Y CA -0.523 57.601 58.100 0.039 0.000 1.070 35 Y CB 0.850 39.319 38.460 0.015 0.000 1.294 35 Y HN 0.735 nan 8.280 nan 0.000 0.475 36 A N 1.190 123.836 122.820 -0.289 0.000 1.896 36 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 36 A C 1.972 179.190 177.584 -0.609 0.000 1.206 36 A CA 2.830 54.659 52.037 -0.346 0.000 0.647 36 A CB -1.839 17.079 19.000 -0.137 0.000 0.828 36 A HN 1.314 nan 8.150 nan 0.000 0.455 37 G N -2.836 105.214 108.800 -1.250 0.000 2.650 37 G HA2 0.388 4.348 3.960 -0.000 0.000 0.214 37 G HA3 0.388 4.348 3.960 -0.000 0.000 0.214 37 G C 0.931 175.478 174.900 -0.588 0.000 1.136 37 G CA 1.094 45.726 45.100 -0.780 0.000 0.789 37 G HN 1.584 nan 8.290 nan 0.000 0.536 38 G N -1.487 106.850 108.800 -0.772 0.000 1.884 38 G HA2 0.158 4.118 3.960 -0.000 0.000 0.053 38 G HA3 0.158 4.118 3.960 -0.000 0.000 0.053 38 G C -1.185 173.745 174.900 0.051 0.000 0.780 38 G CA 0.086 45.079 45.100 -0.179 0.000 1.118 38 G HN 0.695 nan 8.290 nan 0.000 0.344 39 V N 1.128 121.199 119.914 0.261 0.000 2.760 39 V HA 0.726 4.846 4.120 -0.000 0.000 0.309 39 V C -0.902 175.285 176.094 0.155 0.000 1.077 39 V CA -0.546 61.875 62.300 0.202 0.000 0.910 39 V CB 1.736 33.583 31.823 0.041 0.000 1.008 39 V HN 0.970 nan 8.190 nan 0.000 0.424 40 L N 4.423 125.614 121.223 -0.053 0.000 2.307 40 L HA 0.724 5.064 4.340 -0.000 0.000 0.284 40 L C -1.317 175.350 176.870 -0.338 0.000 1.023 40 L CA 0.230 54.967 54.840 -0.172 0.000 0.810 40 L CB 1.088 42.983 42.059 -0.274 0.000 1.231 40 L HN 0.475 nan 8.230 nan 0.000 0.423 41 F N 4.998 124.945 119.950 -0.005 0.000 2.402 41 F HA 0.641 5.168 4.527 0.000 0.000 0.355 41 F C -0.271 175.522 175.800 -0.010 0.000 1.123 41 F CA -0.562 57.445 58.000 0.010 0.000 1.021 41 F CB 1.858 40.886 39.000 0.046 0.000 1.160 41 F HN 0.142 nan 8.300 nan 0.000 0.451 42 V N 3.091 123.084 119.914 0.131 0.000 2.623 42 V HA 0.883 5.003 4.120 -0.000 0.000 0.304 42 V C -0.763 175.378 176.094 0.078 0.000 1.054 42 V CA -0.745 61.601 62.300 0.077 0.000 0.882 42 V CB 1.735 33.566 31.823 0.013 0.000 1.002 42 V HN 0.858 nan 8.190 nan 0.000 0.424 43 A N 3.720 126.585 122.820 0.075 0.000 2.520 43 A HA 0.778 5.098 4.320 -0.000 0.000 0.298 43 A C -0.550 177.067 177.584 0.054 0.000 1.051 43 A CA -0.771 51.303 52.037 0.062 0.000 0.690 43 A CB 1.388 20.429 19.000 0.069 0.000 1.281 43 A HN 0.964 nan 8.150 nan 0.000 0.402 44 E N 1.284 121.510 120.200 0.044 0.000 2.257 44 E HA 0.397 4.747 4.350 -0.000 0.000 0.278 44 E C -0.536 176.097 176.600 0.054 0.000 1.049 44 E CA -0.316 56.109 56.400 0.042 0.000 0.876 44 E CB 0.576 30.295 29.700 0.032 0.000 1.035 44 E HN 0.434 nan 8.360 nan 0.000 0.419 45 N N 4.441 123.173 118.700 0.054 0.000 2.571 45 N HA 0.180 4.920 4.740 -0.000 0.000 0.286 45 N C -2.235 173.300 175.510 0.041 0.000 1.138 45 N CA -2.082 51.005 53.050 0.061 0.000 0.859 45 N CB 1.710 40.249 38.487 0.086 0.000 1.414 45 N HN 0.202 nan 8.380 nan 0.000 0.529 46 P HA -0.048 nan 4.420 nan 0.000 0.217 46 P C 0.430 177.736 177.300 0.009 0.000 1.151 46 P CA 0.490 63.600 63.100 0.017 0.000 0.828 46 P CB 0.184 31.891 31.700 0.011 0.000 0.788 47 S N 0.246 115.948 115.700 0.003 0.000 2.563 47 S HA 0.006 4.476 4.470 -0.000 0.000 0.284 47 S C 1.590 176.192 174.600 0.003 0.000 1.331 47 S CA -0.357 57.834 58.200 -0.015 0.000 1.047 47 S CB 0.479 63.648 63.200 -0.052 0.000 0.859 47 S HN 0.162 nan 8.310 nan 0.000 0.514 48 R N 2.077 122.575 120.500 -0.003 0.000 2.161 48 R HA 0.087 4.427 4.340 -0.000 0.000 0.213 48 R C 1.784 178.097 176.300 0.020 0.000 1.055 48 R CA 1.223 57.330 56.100 0.011 0.000 0.996 48 R CB -0.375 29.929 30.300 0.007 0.000 0.901 48 R HN 0.620 nan 8.270 nan 0.000 0.456 49 S N 0.590 116.291 115.700 0.002 0.000 2.665 49 S HA 0.226 4.696 4.470 -0.000 0.000 0.240 49 S C 0.792 175.403 174.600 0.017 0.000 1.081 49 S CA -0.609 57.599 58.200 0.013 0.000 0.887 49 S CB -0.006 63.191 63.200 -0.005 0.000 0.805 49 S HN 0.104 nan 8.310 nan 0.000 0.486 50 L N 3.150 124.327 121.223 -0.076 0.000 2.462 50 L HA 0.307 4.647 4.340 -0.000 0.000 0.283 50 L C -0.146 176.796 176.870 0.121 0.000 1.166 50 L CA -0.104 54.620 54.840 -0.193 0.000 0.964 50 L CB -0.291 41.387 42.059 -0.635 0.000 1.294 50 L HN 0.308 nan 8.230 nan 0.000 0.449 51 Q N 2.278 122.280 119.800 0.337 0.000 2.259 51 Q HA 0.219 4.559 4.340 -0.000 0.000 0.249 51 Q C 0.342 176.653 176.000 0.518 0.000 0.914 51 Q CA -0.341 55.671 55.803 0.348 0.000 0.904 51 Q CB 1.680 30.583 28.738 0.274 0.000 1.213 51 Q HN 0.397 nan 8.270 nan 0.000 0.428 52 K N 1.125 121.740 120.400 0.358 0.000 2.355 52 K HA 0.267 4.587 4.320 -0.000 0.000 0.198 52 K C -0.225 176.442 176.600 0.113 0.000 1.039 52 K CA 0.287 56.717 56.287 0.237 0.000 1.075 52 K CB 0.626 33.178 32.500 0.088 0.000 0.870 52 K HN 0.440 nan 8.250 nan 0.000 0.540 53 I N 0.289 120.965 120.570 0.178 0.000 2.498 53 I HA 0.205 4.375 4.170 -0.000 0.000 0.290 53 I C -0.576 175.675 176.117 0.224 0.000 1.032 53 I CA -0.630 60.739 61.300 0.116 0.000 1.073 53 I CB 2.186 40.225 38.000 0.064 0.000 1.251 53 I HN -0.156 nan 8.210 nan 0.000 0.426 54 S N 4.041 119.853 115.700 0.188 0.000 2.638 54 S HA 0.439 4.909 4.470 -0.000 0.000 0.274 54 S C -1.168 173.156 174.600 -0.461 0.000 1.157 54 S CA -0.692 57.498 58.200 -0.016 0.000 0.826 54 S CB 1.762 64.952 63.200 -0.017 0.000 1.139 54 S HN 0.670 nan 8.310 nan 0.000 0.474 55 E N 1.071 120.599 120.200 -1.120 0.000 2.366 55 E HA 0.395 4.745 4.350 -0.000 0.000 0.266 55 E C 0.007 176.406 176.600 -0.335 0.000 1.051 55 E CA -0.289 55.464 56.400 -1.079 0.000 0.884 55 E CB 0.656 29.672 29.700 -1.140 0.000 1.006 55 E HN 0.640 nan 8.360 nan 0.000 0.417 56 L N 2.643 123.805 121.223 -0.102 0.000 2.675 56 L HA 0.292 4.632 4.340 -0.000 0.000 0.178 56 L C -0.030 176.941 176.870 0.168 0.000 1.135 56 L CA -0.179 54.694 54.840 0.056 0.000 0.855 56 L CB 0.299 42.455 42.059 0.161 0.000 1.235 56 L HN 0.556 nan 8.230 nan 0.000 0.499 57 Y N -0.253 120.065 120.300 0.029 0.000 2.669 57 Y HA 0.186 4.736 4.550 -0.000 0.000 0.335 57 Y C 0.591 176.540 175.900 0.082 0.000 1.116 57 Y CA -1.137 56.991 58.100 0.047 0.000 1.081 57 Y CB 1.007 39.507 38.460 0.066 0.000 1.297 57 Y HN 0.043 nan 8.280 nan 0.000 0.484 58 D N 0.422 120.714 120.400 -0.181 0.000 2.968 58 D HA -0.264 4.376 4.640 -0.000 0.000 0.215 58 D C 1.027 177.419 176.300 0.153 0.000 1.086 58 D CA 2.179 56.156 54.000 -0.039 0.000 0.891 58 D CB 0.102 40.887 40.800 -0.025 0.000 1.019 58 D HN 0.408 nan 8.370 nan 0.000 0.494 59 R N -0.573 120.080 120.500 0.255 0.000 2.543 59 R HA 0.313 4.653 4.340 -0.000 0.000 0.323 59 R C -0.007 176.462 176.300 0.283 0.000 1.002 59 R CA -0.169 56.097 56.100 0.276 0.000 1.106 59 R CB 0.447 30.931 30.300 0.306 0.000 1.280 59 R HN 0.178 nan 8.270 nan 0.000 0.549 60 V N -0.233 119.855 119.914 0.291 0.000 2.628 60 V HA 0.903 5.023 4.120 -0.000 0.000 0.306 60 V C -0.633 175.633 176.094 0.287 0.000 1.045 60 V CA -0.653 61.824 62.300 0.295 0.000 0.905 60 V CB 1.953 33.941 31.823 0.276 0.000 0.997 60 V HN 0.324 nan 8.190 nan 0.000 0.436 61 G N 4.090 113.086 108.800 0.326 0.000 2.619 61 G HA2 0.686 4.646 3.960 -0.000 0.000 0.296 61 G HA3 0.686 4.646 3.960 -0.000 0.000 0.296 61 G C -2.005 173.026 174.900 0.219 0.000 1.334 61 G CA -0.653 44.603 45.100 0.260 0.000 0.934 61 G HN 0.819 nan 8.290 nan 0.000 0.476 62 F N 1.067 120.948 119.950 -0.116 0.000 2.520 62 F HA 0.795 5.322 4.527 0.000 0.000 0.322 62 F C -0.108 175.544 175.800 -0.248 0.000 1.103 62 F CA -0.576 57.380 58.000 -0.074 0.000 0.926 62 F CB 2.195 41.193 39.000 -0.003 0.000 1.154 62 F HN 0.788 nan 8.300 nan 0.000 0.453 63 A N 3.933 126.289 122.820 -0.773 0.000 2.547 63 A HA 0.930 5.250 4.320 -0.000 0.000 0.297 63 A C -1.875 175.235 177.584 -0.790 0.000 1.056 63 A CA -0.129 51.568 52.037 -0.566 0.000 0.688 63 A CB 1.197 20.136 19.000 -0.103 0.000 1.282 63 A HN 1.635 nan 8.150 nan 0.000 0.400 64 A N 0.318 122.714 122.820 -0.705 0.000 2.594 64 A HA 0.966 5.286 4.320 -0.000 0.000 0.295 64 A C -0.413 176.743 177.584 -0.712 0.000 1.071 64 A CA 0.063 51.672 52.037 -0.714 0.000 0.685 64 A CB 1.235 19.768 19.000 -0.778 0.000 1.285 64 A HN 2.557 nan 8.150 nan 0.000 0.405 65 A N 0.201 122.790 122.820 -0.385 0.000 2.355 65 A HA 1.022 5.342 4.320 -0.000 0.000 0.324 65 A C 0.532 178.136 177.584 0.035 0.000 1.117 65 A CA 0.250 52.182 52.037 -0.174 0.000 0.785 65 A CB 1.154 20.126 19.000 -0.048 0.000 1.254 65 A HN 2.891 nan 8.150 nan 0.000 0.453 66 G N 0.376 109.315 108.800 0.231 0.000 2.280 66 G HA2 0.085 4.045 3.960 -0.000 0.000 0.277 66 G HA3 0.085 4.045 3.960 -0.000 0.000 0.277 66 G C -0.506 174.631 174.900 0.395 0.000 1.288 66 G CA -0.345 44.934 45.100 0.298 0.000 1.075 66 G HN 0.857 nan 8.290 nan 0.000 0.480 67 K N 0.640 121.173 120.400 0.222 0.000 2.382 67 K HA 0.323 4.643 4.320 -0.000 0.000 0.286 67 K C 1.344 177.860 176.600 -0.142 0.000 1.062 67 K CA -0.084 56.242 56.287 0.066 0.000 1.000 67 K CB -0.036 32.441 32.500 -0.038 0.000 0.954 67 K HN 0.457 nan 8.250 nan 0.000 0.470 68 F N 5.786 125.509 119.950 -0.379 0.000 2.027 68 F HA -0.414 4.113 4.527 -0.000 0.000 0.297 68 F C 2.135 177.406 175.800 -0.881 0.000 1.129 68 F CA 2.581 59.993 58.000 -0.981 0.000 1.195 68 F CB -0.324 38.422 39.000 -0.424 0.000 0.960 68 F HN 0.803 nan 8.300 nan 0.000 0.485 69 N N 0.364 118.880 118.700 -0.307 0.000 2.184 69 N HA -0.274 4.466 4.740 -0.000 0.000 0.190 69 N C 1.509 176.776 175.510 -0.404 0.000 1.011 69 N CA 2.178 55.051 53.050 -0.294 0.000 0.867 69 N CB -0.801 37.624 38.487 -0.103 0.000 0.993 69 N HN 0.604 nan 8.380 nan 0.000 0.433 70 E N -0.051 119.874 120.200 -0.457 0.000 2.033 70 E HA -0.071 4.279 4.350 -0.000 0.000 0.189 70 E C 1.912 178.425 176.600 -0.145 0.000 0.979 70 E CA 1.332 57.450 56.400 -0.470 0.000 0.802 70 E CB -0.286 28.927 29.700 -0.811 0.000 0.763 70 E HN 0.572 nan 8.360 nan 0.000 0.449 71 F N 1.127 121.026 119.950 -0.085 0.000 2.234 71 F HA -0.008 4.519 4.527 -0.000 0.000 0.299 71 F C 1.700 177.431 175.800 -0.115 0.000 1.087 71 F CA 1.165 59.171 58.000 0.011 0.000 1.340 71 F CB -0.775 38.282 39.000 0.094 0.000 1.031 71 F HN -0.091 nan 8.300 nan 0.000 0.500 72 D N 0.391 120.469 120.400 -0.538 0.000 2.178 72 D HA -0.225 4.415 4.640 -0.000 0.000 0.201 72 D C 2.090 178.232 176.300 -0.263 0.000 0.980 72 D CA 1.284 54.986 54.000 -0.495 0.000 0.842 72 D CB -0.447 39.715 40.800 -1.063 0.000 0.948 72 D HN 0.343 nan 8.370 nan 0.000 0.472 73 N N -0.086 118.501 118.700 -0.187 0.000 2.039 73 N HA -0.133 4.607 4.740 -0.000 0.000 0.193 73 N C 2.039 177.560 175.510 0.017 0.000 1.044 73 N CA 1.116 54.140 53.050 -0.043 0.000 0.847 73 N CB -0.151 38.368 38.487 0.053 0.000 1.030 73 N HN 0.270 nan 8.380 nan 0.000 0.422 74 L N 1.049 122.324 121.223 0.086 0.000 2.042 74 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 74 L C 2.825 179.711 176.870 0.026 0.000 1.076 74 L CA 1.004 55.915 54.840 0.117 0.000 0.749 74 L CB -0.577 41.514 42.059 0.053 0.000 0.893 74 L HN 0.228 nan 8.230 nan 0.000 0.432 75 R N 0.639 120.953 120.500 -0.310 0.000 2.094 75 R HA -0.211 4.129 4.340 -0.000 0.000 0.239 75 R C 2.552 178.685 176.300 -0.278 0.000 1.137 75 R CA 1.830 57.498 56.100 -0.720 0.000 0.943 75 R CB -0.167 29.640 30.300 -0.822 0.000 0.850 75 R HN 0.300 nan 8.270 nan 0.000 0.433 76 R N -0.677 119.728 120.500 -0.158 0.000 2.083 76 R HA -0.123 4.217 4.340 -0.000 0.000 0.237 76 R C 2.421 178.709 176.300 -0.021 0.000 1.137 76 R CA 1.494 57.548 56.100 -0.076 0.000 0.951 76 R CB -0.747 29.520 30.300 -0.054 0.000 0.851 76 R HN 0.462 nan 8.270 nan 0.000 0.434 77 G N 0.383 109.194 108.800 0.018 0.000 2.476 77 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 77 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 77 G C 1.531 176.458 174.900 0.045 0.000 1.164 77 G CA 1.060 46.190 45.100 0.050 0.000 0.768 77 G HN 0.478 nan 8.290 nan 0.000 0.560 78 G N 1.140 109.969 108.800 0.049 0.000 2.514 78 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 78 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 78 G C 1.798 176.727 174.900 0.049 0.000 1.198 78 G CA 0.990 46.075 45.100 -0.025 0.000 0.780 78 G HN 0.431 nan 8.290 nan 0.000 0.565 79 I N 0.095 120.677 120.570 0.020 0.000 2.194 79 I HA -0.247 3.923 4.170 -0.000 0.000 0.246 79 I C 3.050 179.195 176.117 0.047 0.000 1.093 79 I CA 1.278 62.597 61.300 0.032 0.000 1.355 79 I CB -0.182 37.808 38.000 -0.017 0.000 1.046 79 I HN 0.141 nan 8.210 nan 0.000 0.413 80 Q N 0.061 119.884 119.800 0.039 0.000 2.030 80 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 80 Q C 2.258 178.290 176.000 0.053 0.000 0.986 80 Q CA 2.059 57.884 55.803 0.038 0.000 0.843 80 Q CB -0.549 28.212 28.738 0.038 0.000 0.904 80 Q HN 0.474 nan 8.270 nan 0.000 0.420 81 F N 0.830 120.734 119.950 -0.075 0.000 2.069 81 F HA -0.249 4.278 4.527 0.000 0.000 0.298 81 F C 2.160 177.890 175.800 -0.116 0.000 1.113 81 F CA 1.776 59.718 58.000 -0.097 0.000 1.214 81 F CB -0.584 38.331 39.000 -0.140 0.000 0.978 81 F HN 0.090 nan 8.300 nan 0.000 0.474 82 A N 0.144 122.907 122.820 -0.095 0.000 1.851 82 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 82 A C 2.114 179.460 177.584 -0.397 0.000 1.195 82 A CA 2.084 53.921 52.037 -0.333 0.000 0.622 82 A CB -1.275 17.641 19.000 -0.139 0.000 0.831 82 A HN 0.487 nan 8.150 nan 0.000 0.444 83 D N -0.525 119.842 120.400 -0.055 0.000 2.149 83 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 83 D C 2.162 178.454 176.300 -0.013 0.000 0.990 83 D CA 2.023 56.086 54.000 0.105 0.000 0.839 83 D CB -0.464 40.407 40.800 0.118 0.000 0.948 83 D HN 0.571 nan 8.370 nan 0.000 0.460 84 T N 0.334 114.817 114.554 -0.119 0.000 2.770 84 T HA -0.087 4.263 4.350 -0.000 0.000 0.263 84 T C 2.018 176.610 174.700 -0.181 0.000 1.039 84 T CA 0.404 62.427 62.100 -0.128 0.000 1.142 84 T CB 0.031 68.812 68.868 -0.144 0.000 0.868 84 T HN 0.021 nan 8.240 nan 0.000 0.435 85 R N 1.144 121.424 120.500 -0.366 0.000 2.083 85 R HA -0.080 4.260 4.340 -0.000 0.000 0.237 85 R C 2.859 179.059 176.300 -0.166 0.000 1.137 85 R CA 1.833 57.731 56.100 -0.336 0.000 0.951 85 R CB -1.213 28.730 30.300 -0.596 0.000 0.851 85 R HN 0.539 nan 8.270 nan 0.000 0.434 86 G N -0.544 108.119 108.800 -0.228 0.000 2.476 86 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.218 86 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.218 86 G C 1.419 176.346 174.900 0.046 0.000 1.164 86 G CA 0.968 46.036 45.100 -0.053 0.000 0.768 86 G HN 0.470 nan 8.290 nan 0.000 0.560 87 Y N 1.758 122.015 120.300 -0.072 0.000 2.314 87 Y HA 0.172 4.722 4.550 -0.000 0.000 0.293 87 Y C 2.873 178.672 175.900 -0.169 0.000 1.129 87 Y CA 1.133 59.185 58.100 -0.081 0.000 1.201 87 Y CB -0.093 38.323 38.460 -0.073 0.000 0.999 87 Y HN 0.250 nan 8.280 nan 0.000 0.541 88 A N -0.958 121.746 122.820 -0.194 0.000 1.930 88 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 88 A C 1.024 178.185 177.584 -0.705 0.000 1.175 88 A CA 1.589 53.309 52.037 -0.529 0.000 0.627 88 A CB -0.638 17.878 19.000 -0.807 0.000 0.815 88 A HN 0.548 nan 8.150 nan 0.000 0.443 89 Y N -1.812 118.428 120.300 -0.099 0.000 2.844 89 Y HA 0.429 4.979 4.550 0.000 0.000 0.130 89 Y C 0.613 176.461 175.900 -0.087 0.000 0.874 89 Y CA -0.498 57.549 58.100 -0.089 0.000 1.804 89 Y CB 0.140 38.553 38.460 -0.078 0.000 1.191 89 Y HN 0.181 nan 8.280 nan 0.000 0.336 90 D N -0.915 119.566 120.400 0.135 0.000 2.583 90 D HA 0.238 4.878 4.640 -0.000 0.000 0.248 90 D C 0.422 176.780 176.300 0.096 0.000 1.209 90 D CA -0.416 53.622 54.000 0.063 0.000 0.848 90 D CB 1.879 42.702 40.800 0.039 0.000 1.431 90 D HN 0.168 nan 8.370 nan 0.000 0.436 91 R N 0.903 121.482 120.500 0.132 0.000 2.119 91 R HA -0.200 4.140 4.340 -0.000 0.000 0.246 91 R C 1.725 178.161 176.300 0.227 0.000 1.146 91 R CA 1.231 57.501 56.100 0.284 0.000 0.962 91 R CB -0.246 30.161 30.300 0.178 0.000 0.863 91 R HN 0.228 nan 8.270 nan 0.000 0.442 92 R N 1.160 121.715 120.500 0.092 0.000 2.328 92 R HA -0.072 4.268 4.340 -0.000 0.000 0.207 92 R C 0.379 176.753 176.300 0.123 0.000 1.056 92 R CA 1.125 57.263 56.100 0.062 0.000 1.016 92 R CB 0.033 30.329 30.300 -0.006 0.000 0.872 92 R HN 0.308 nan 8.270 nan 0.000 0.471 93 D N -1.417 119.032 120.400 0.081 0.000 2.349 93 D HA 0.044 4.684 4.640 -0.000 0.000 0.214 93 D C -0.580 175.722 176.300 0.002 0.000 1.063 93 D CA 0.106 54.126 54.000 0.033 0.000 0.847 93 D CB 0.664 41.464 40.800 -0.000 0.000 0.933 93 D HN -0.094 nan 8.370 nan 0.000 0.513 94 V N 1.081 120.997 119.914 0.004 0.000 2.509 94 V HA 0.244 4.364 4.120 -0.000 0.000 0.284 94 V C 1.326 177.461 176.094 0.069 0.000 1.047 94 V CA 0.141 62.401 62.300 -0.066 0.000 0.952 94 V CB 1.605 33.223 31.823 -0.343 0.000 0.988 94 V HN 0.272 nan 8.190 nan 0.000 0.469 95 T N -0.539 114.052 114.554 0.061 0.000 2.954 95 T HA 0.295 4.645 4.350 -0.000 0.000 0.252 95 T C 1.504 176.269 174.700 0.109 0.000 0.983 95 T CA 0.923 63.078 62.100 0.092 0.000 0.941 95 T CB 0.652 69.555 68.868 0.057 0.000 1.141 95 T HN 1.392 nan 8.240 nan 0.000 0.500 96 G N 2.289 111.142 108.800 0.088 0.000 2.412 96 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.252 96 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.252 96 G C 1.282 176.152 174.900 -0.050 0.000 1.038 96 G CA 0.736 45.893 45.100 0.096 0.000 0.628 96 G HN 0.590 nan 8.290 nan 0.000 0.531 97 R N 0.814 121.264 120.500 -0.084 0.000 2.075 97 R HA -0.003 4.337 4.340 -0.000 0.000 0.232 97 R C 2.534 178.662 176.300 -0.288 0.000 1.126 97 R CA 2.435 58.302 56.100 -0.388 0.000 0.963 97 R CB -0.625 29.614 30.300 -0.102 0.000 0.858 97 R HN 0.671 nan 8.270 nan 0.000 0.435 98 Q N 0.116 119.851 119.800 -0.109 0.000 2.045 98 Q HA -0.172 4.168 4.340 -0.000 0.000 0.206 98 Q C 2.290 178.211 176.000 -0.133 0.000 0.991 98 Q CA 2.089 57.862 55.803 -0.049 0.000 0.851 98 Q CB -0.172 28.624 28.738 0.097 0.000 0.911 98 Q HN 0.223 nan 8.270 nan 0.000 0.418 99 L N -0.158 120.998 121.223 -0.111 0.000 2.083 99 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 99 L C 2.317 179.016 176.870 -0.285 0.000 1.083 99 L CA 1.413 56.104 54.840 -0.248 0.000 0.752 99 L CB -0.586 41.409 42.059 -0.107 0.000 0.899 99 L HN 0.227 nan 8.230 nan 0.000 0.433 100 A N -0.165 122.535 122.820 -0.201 0.000 1.908 100 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 100 A C 2.129 179.619 177.584 -0.155 0.000 1.181 100 A CA 1.974 53.915 52.037 -0.160 0.000 0.627 100 A CB -0.635 18.083 19.000 -0.471 0.000 0.818 100 A HN 0.477 nan 8.150 nan 0.000 0.445 101 N N 0.336 118.901 118.700 -0.225 0.000 2.007 101 N HA -0.160 4.580 4.740 -0.000 0.000 0.197 101 N C 1.796 177.191 175.510 -0.192 0.000 1.050 101 N CA 1.867 54.809 53.050 -0.180 0.000 0.856 101 N CB -0.973 37.410 38.487 -0.174 0.000 1.050 101 N HN 0.238 nan 8.380 nan 0.000 0.423 102 V N 1.018 120.735 119.914 -0.329 0.000 2.324 102 V HA -0.260 3.860 4.120 -0.000 0.000 0.250 102 V C 2.084 178.034 176.094 -0.241 0.000 1.060 102 V CA 1.570 63.603 62.300 -0.445 0.000 1.042 102 V CB -0.760 30.514 31.823 -0.915 0.000 0.650 102 V HN 0.238 nan 8.190 nan 0.000 0.450 103 Y N 0.482 120.683 120.300 -0.165 0.000 2.200 103 Y HA -0.113 4.437 4.550 0.000 0.000 0.290 103 Y C 2.536 178.386 175.900 -0.082 0.000 1.137 103 Y CA 0.821 58.870 58.100 -0.085 0.000 1.163 103 Y CB -1.289 37.166 38.460 -0.009 0.000 0.988 103 Y HN 0.202 nan 8.280 nan 0.000 0.518 104 A N -0.530 122.331 122.820 0.067 0.000 1.933 104 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 104 A C 2.169 179.736 177.584 -0.028 0.000 1.175 104 A CA 1.860 53.894 52.037 -0.005 0.000 0.628 104 A CB -0.661 18.316 19.000 -0.039 0.000 0.814 104 A HN 0.391 nan 8.150 nan 0.000 0.444 105 Q N -0.505 119.265 119.800 -0.049 0.000 2.020 105 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 105 Q C 2.203 178.178 176.000 -0.042 0.000 0.982 105 Q CA 2.514 58.282 55.803 -0.057 0.000 0.838 105 Q CB -0.858 27.824 28.738 -0.093 0.000 0.899 105 Q HN 0.612 nan 8.270 nan 0.000 0.423 106 T N 0.697 115.228 114.554 -0.038 0.000 2.643 106 T HA -0.126 4.224 4.350 -0.000 0.000 0.264 106 T C 1.769 176.434 174.700 -0.057 0.000 1.045 106 T CA 1.466 63.540 62.100 -0.043 0.000 1.155 106 T CB -0.437 68.425 68.868 -0.010 0.000 0.863 106 T HN 0.204 nan 8.240 nan 0.000 0.420 107 L N 0.702 121.906 121.223 -0.032 0.000 2.127 107 L HA -0.052 4.288 4.340 -0.000 0.000 0.211 107 L C 2.919 179.810 176.870 0.035 0.000 1.089 107 L CA 1.198 56.023 54.840 -0.023 0.000 0.757 107 L CB -0.952 41.114 42.059 0.012 0.000 0.899 107 L HN 0.381 nan 8.230 nan 0.000 0.434 108 G N -0.569 108.237 108.800 0.011 0.000 2.459 108 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 108 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 108 G C 1.556 176.504 174.900 0.080 0.000 1.183 108 G CA 1.331 46.449 45.100 0.031 0.000 0.776 108 G HN 0.302 nan 8.290 nan 0.000 0.552 109 T N 1.363 115.936 114.554 0.032 0.000 2.708 109 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 109 T C 2.380 177.104 174.700 0.039 0.000 1.037 109 T CA 1.078 63.195 62.100 0.028 0.000 1.146 109 T CB -0.207 68.658 68.868 -0.006 0.000 0.865 109 T HN 0.217 nan 8.240 nan 0.000 0.435 110 I N 0.345 120.919 120.570 0.006 0.000 2.118 110 I HA -0.214 3.956 4.170 -0.000 0.000 0.241 110 I C 2.077 178.251 176.117 0.096 0.000 1.070 110 I CA 1.537 62.833 61.300 -0.007 0.000 1.327 110 I CB -0.362 37.535 38.000 -0.172 0.000 1.034 110 I HN 0.142 nan 8.210 nan 0.000 0.405 111 F N 0.894 120.858 119.950 0.022 0.000 2.449 111 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 111 F C 2.089 177.919 175.800 0.050 0.000 1.092 111 F CA 1.635 59.676 58.000 0.069 0.000 1.446 111 F CB -0.126 38.934 39.000 0.100 0.000 1.084 111 F HN 0.025 nan 8.300 nan 0.000 0.567 112 T N -1.808 112.805 114.554 0.100 0.000 3.151 112 T HA 0.027 4.377 4.350 -0.000 0.000 0.239 112 T C 1.480 176.177 174.700 -0.005 0.000 0.979 112 T CA 0.509 62.632 62.100 0.038 0.000 1.194 112 T CB 0.010 68.927 68.868 0.082 0.000 0.982 112 T HN -0.047 nan 8.240 nan 0.000 0.428 113 E N 1.136 121.342 120.200 0.010 0.000 2.051 113 E HA 0.089 4.439 4.350 -0.000 0.000 0.189 113 E C 0.734 177.332 176.600 -0.003 0.000 0.979 113 E CA 0.625 57.026 56.400 0.002 0.000 0.803 113 E CB 0.015 29.718 29.700 0.005 0.000 0.761 113 E HN 0.274 nan 8.360 nan 0.000 0.451 114 Q N 0.017 119.820 119.800 0.004 0.000 2.361 114 Q HA 0.085 4.425 4.340 -0.000 0.000 0.276 114 Q C 0.953 176.950 176.000 -0.004 0.000 1.022 114 Q CA 0.530 56.345 55.803 0.019 0.000 0.898 114 Q CB 1.000 29.777 28.738 0.064 0.000 1.246 114 Q HN 0.234 nan 8.270 nan 0.000 0.410 115 A N 3.728 126.549 122.820 0.002 0.000 1.851 115 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 115 A C 0.971 178.535 177.584 -0.034 0.000 1.195 115 A CA 1.503 53.529 52.037 -0.018 0.000 0.622 115 A CB -0.004 18.991 19.000 -0.009 0.000 0.831 115 A HN 0.533 nan 8.150 nan 0.000 0.444 116 K N 0.866 121.263 120.400 -0.006 0.000 2.235 116 K HA 0.354 4.674 4.320 -0.000 0.000 0.266 116 K C -2.999 173.628 176.600 0.044 0.000 0.980 116 K CA -2.359 53.921 56.287 -0.011 0.000 0.849 116 K CB 1.385 33.880 32.500 -0.008 0.000 1.098 116 K HN 0.118 nan 8.250 nan 0.000 0.445 117 P HA 0.025 nan 4.420 nan 0.000 0.272 117 P C -0.655 176.809 177.300 0.273 0.000 1.223 117 P CA -0.206 62.977 63.100 0.140 0.000 0.784 117 P CB 0.269 32.002 31.700 0.056 0.000 0.923 118 Y N 0.553 120.932 120.300 0.131 0.000 2.526 118 Y HA -0.000 4.550 4.550 -0.000 0.000 0.330 118 Y C 1.440 177.418 175.900 0.130 0.000 1.156 118 Y CA 0.386 58.556 58.100 0.118 0.000 1.419 118 Y CB -0.098 38.441 38.460 0.131 0.000 1.250 118 Y HN 0.382 nan 8.280 nan 0.000 0.540 119 E N 3.506 123.784 120.200 0.130 0.000 2.028 119 E HA 0.334 4.684 4.350 -0.000 0.000 0.275 119 E C -0.897 175.802 176.600 0.166 0.000 1.171 119 E CA -0.319 56.144 56.400 0.104 0.000 1.186 119 E CB 0.015 29.735 29.700 0.034 0.000 1.256 119 E HN 0.416 nan 8.360 nan 0.000 0.474 120 V N -1.525 118.536 119.914 0.243 0.000 3.159 120 V HA 0.621 4.741 4.120 -0.000 0.000 0.308 120 V C -0.754 175.457 176.094 0.195 0.000 1.190 120 V CA -1.058 61.389 62.300 0.244 0.000 1.037 120 V CB 2.424 34.435 31.823 0.314 0.000 1.060 120 V HN 0.274 nan 8.190 nan 0.000 0.437 121 E N 0.935 121.190 120.200 0.092 0.000 2.304 121 E HA 0.672 5.022 4.350 -0.000 0.000 0.277 121 E C -2.177 174.368 176.600 -0.092 0.000 0.898 121 E CA -0.656 55.759 56.400 0.025 0.000 0.764 121 E CB 2.238 31.961 29.700 0.039 0.000 1.216 121 E HN 0.715 nan 8.360 nan 0.000 0.419 122 L N 2.558 123.708 121.223 -0.121 0.000 2.322 122 L HA 0.625 4.965 4.340 -0.000 0.000 0.269 122 L C -0.916 175.846 176.870 -0.180 0.000 1.012 122 L CA -0.726 53.962 54.840 -0.254 0.000 0.815 122 L CB 1.882 43.779 42.059 -0.270 0.000 1.295 122 L HN 0.704 nan 8.230 nan 0.000 0.438 123 C N 2.323 121.471 119.300 -0.252 0.000 2.516 123 C HA 0.813 5.273 4.460 -0.000 0.000 0.338 123 C C -1.043 173.969 174.990 0.037 0.000 1.132 123 C CA -0.543 58.449 59.018 -0.044 0.000 1.310 123 C CB 0.529 28.285 27.740 0.027 0.000 1.898 123 C HN 0.484 nan 8.230 nan 0.000 0.452 124 V N 5.594 125.629 119.914 0.202 0.000 2.417 124 V HA 0.839 4.959 4.120 -0.000 0.000 0.291 124 V C 0.523 176.842 176.094 0.376 0.000 1.024 124 V CA 0.051 62.541 62.300 0.315 0.000 0.861 124 V CB 1.388 33.410 31.823 0.333 0.000 0.985 124 V HN 1.203 nan 8.190 nan 0.000 0.436 125 A N 4.118 127.183 122.820 0.409 0.000 2.356 125 A HA 0.806 5.126 4.320 -0.000 0.000 0.310 125 A C -0.645 177.142 177.584 0.339 0.000 1.075 125 A CA -0.573 51.686 52.037 0.369 0.000 0.746 125 A CB 1.458 20.722 19.000 0.440 0.000 1.221 125 A HN 0.781 nan 8.150 nan 0.000 0.443 126 E N 1.202 121.557 120.200 0.258 0.000 2.256 126 E HA 0.638 4.988 4.350 -0.000 0.000 0.267 126 E C -1.954 174.738 176.600 0.154 0.000 0.892 126 E CA -0.581 55.951 56.400 0.219 0.000 0.775 126 E CB 2.282 32.103 29.700 0.202 0.000 1.207 126 E HN 0.523 nan 8.360 nan 0.000 0.420 127 V N 3.100 123.101 119.914 0.145 0.000 2.612 127 V HA 0.519 4.639 4.120 -0.000 0.000 0.301 127 V C -0.495 175.636 176.094 0.062 0.000 1.059 127 V CA -0.192 62.165 62.300 0.095 0.000 0.886 127 V CB 1.308 33.200 31.823 0.114 0.000 1.007 127 V HN 0.962 nan 8.190 nan 0.000 0.426 128 A N 5.098 127.915 122.820 -0.005 0.000 2.617 128 A HA -0.054 4.266 4.320 -0.000 0.000 0.232 128 A C 0.308 177.899 177.584 0.011 0.000 1.027 128 A CA 0.955 52.949 52.037 -0.072 0.000 0.806 128 A CB -0.517 18.453 19.000 -0.049 0.000 0.908 128 A HN 1.072 nan 8.150 nan 0.000 0.484 129 H N 0.141 119.267 119.070 0.094 0.000 2.801 129 H HA 0.124 4.680 4.556 0.000 0.000 0.377 129 H C 1.045 176.453 175.328 0.133 0.000 1.304 129 H CA 0.462 56.583 56.048 0.122 0.000 1.451 129 H CB 0.119 29.950 29.762 0.115 0.000 1.474 129 H HN 0.763 nan 8.280 nan 0.000 0.620 130 Y N 1.431 121.840 120.300 0.182 0.000 1.885 130 Y HA -0.338 4.212 4.550 0.000 0.000 0.233 130 Y C 2.443 178.387 175.900 0.073 0.000 1.104 130 Y CA 2.244 60.403 58.100 0.099 0.000 1.045 130 Y CB -1.025 37.477 38.460 0.071 0.000 0.906 130 Y HN 0.740 nan 8.280 nan 0.000 0.508 131 G N -0.000 108.684 108.800 -0.193 0.000 2.446 131 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 131 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 131 G C 0.602 175.421 174.900 -0.135 0.000 1.168 131 G CA 0.575 45.509 45.100 -0.277 0.000 0.771 131 G HN 0.580 nan 8.290 nan 0.000 0.551 132 E N 1.109 121.296 120.200 -0.021 0.000 2.641 132 E HA 0.059 4.409 4.350 -0.000 0.000 0.272 132 E C -0.403 176.174 176.600 -0.039 0.000 0.990 132 E CA 0.771 57.168 56.400 -0.006 0.000 0.971 132 E CB 0.217 29.943 29.700 0.043 0.000 0.967 132 E HN 0.279 nan 8.360 nan 0.000 0.464 133 T N 2.018 116.550 114.554 -0.037 0.000 2.840 133 T HA 0.599 4.949 4.350 -0.000 0.000 0.287 133 T C -0.717 173.964 174.700 -0.033 0.000 0.991 133 T CA -1.053 61.022 62.100 -0.041 0.000 0.964 133 T CB 1.648 70.488 68.868 -0.047 0.000 0.954 133 T HN 0.407 nan 8.240 nan 0.000 0.438 134 K N 1.258 121.638 120.400 -0.033 0.000 2.527 134 K HA 0.466 4.786 4.320 -0.000 0.000 0.260 134 K C -0.783 175.804 176.600 -0.022 0.000 0.937 134 K CA -0.840 55.429 56.287 -0.029 0.000 0.826 134 K CB 1.764 34.239 32.500 -0.041 0.000 1.359 134 K HN 0.399 nan 8.250 nan 0.000 0.434 135 R N 4.010 124.500 120.500 -0.016 0.000 2.446 135 R HA 0.136 4.476 4.340 -0.000 0.000 0.325 135 R C -2.064 174.232 176.300 -0.008 0.000 0.997 135 R CA -1.224 54.872 56.100 -0.006 0.000 1.010 135 R CB -0.106 30.192 30.300 -0.005 0.000 0.946 135 R HN 0.552 nan 8.270 nan 0.000 0.422 136 P HA -0.052 nan 4.420 nan 0.000 0.263 136 P C -0.545 176.748 177.300 -0.012 0.000 1.175 136 P CA 0.444 63.552 63.100 0.013 0.000 0.761 136 P CB 0.573 32.290 31.700 0.028 0.000 0.794 137 E N 1.984 122.176 120.200 -0.014 0.000 2.195 137 E HA 0.520 4.870 4.350 -0.000 0.000 0.271 137 E C -0.962 175.564 176.600 -0.124 0.000 0.923 137 E CA -0.732 55.602 56.400 -0.109 0.000 0.790 137 E CB 0.859 30.496 29.700 -0.106 0.000 1.155 137 E HN 0.356 nan 8.360 nan 0.000 0.402 138 L N 4.172 125.228 121.223 -0.279 0.000 2.381 138 L HA 0.482 4.822 4.340 -0.000 0.000 0.274 138 L C -1.255 175.395 176.870 -0.366 0.000 0.988 138 L CA -0.935 53.785 54.840 -0.200 0.000 0.824 138 L CB 1.089 43.059 42.059 -0.148 0.000 1.263 138 L HN 0.589 nan 8.230 nan 0.000 0.410 139 Y N 1.744 122.052 120.300 0.013 0.000 2.393 139 Y HA 0.542 5.092 4.550 0.000 0.000 0.341 139 Y C -0.029 175.865 175.900 -0.011 0.000 0.988 139 Y CA -0.634 57.466 58.100 -0.000 0.000 1.078 139 Y CB 2.275 40.753 38.460 0.031 0.000 1.203 139 Y HN 0.468 nan 8.280 nan 0.000 0.453 140 R N 3.519 124.087 120.500 0.113 0.000 2.393 140 R HA 0.659 4.999 4.340 -0.000 0.000 0.315 140 R C -1.899 174.415 176.300 0.022 0.000 0.952 140 R CA -0.671 55.448 56.100 0.032 0.000 0.842 140 R CB 0.629 30.911 30.300 -0.030 0.000 1.163 140 R HN 0.697 nan 8.270 nan 0.000 0.450 141 I N 3.876 124.448 120.570 0.003 0.000 2.362 141 I HA 0.227 4.397 4.170 -0.000 0.000 0.289 141 I C 0.597 176.675 176.117 -0.063 0.000 0.994 141 I CA -0.358 60.929 61.300 -0.021 0.000 1.158 141 I CB 1.985 39.997 38.000 0.020 0.000 1.315 141 I HN 0.637 nan 8.210 nan 0.000 0.451 142 T N 1.596 116.072 114.554 -0.130 0.000 2.824 142 T HA 0.228 4.578 4.350 -0.000 0.000 0.277 142 T C 1.274 175.854 174.700 -0.200 0.000 0.975 142 T CA -0.267 61.704 62.100 -0.216 0.000 0.966 142 T CB 0.437 69.041 68.868 -0.440 0.000 1.054 142 T HN 0.600 nan 8.240 nan 0.000 0.533 143 Y N 0.302 120.586 120.300 -0.027 0.000 2.256 143 Y HA -0.076 4.474 4.550 -0.000 0.000 0.288 143 Y C 1.953 177.801 175.900 -0.087 0.000 1.155 143 Y CA 1.378 59.496 58.100 0.029 0.000 1.203 143 Y CB -0.811 37.721 38.460 0.119 0.000 0.980 143 Y HN 0.705 nan 8.280 nan 0.000 0.530 144 D N -0.115 119.903 120.400 -0.637 0.000 2.340 144 D HA 0.091 4.731 4.640 -0.000 0.000 0.220 144 D C 1.642 177.676 176.300 -0.443 0.000 1.039 144 D CA 0.819 54.273 54.000 -0.910 0.000 0.866 144 D CB 0.083 40.143 40.800 -1.234 0.000 0.913 144 D HN 0.613 nan 8.370 nan 0.000 0.523 145 G N 0.187 108.828 108.800 -0.265 0.000 2.175 145 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 145 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 145 G C 0.264 175.072 174.900 -0.153 0.000 0.982 145 G CA 0.170 45.182 45.100 -0.146 0.000 0.641 145 G HN 0.399 nan 8.290 nan 0.000 0.527 146 S N 0.286 115.853 115.700 -0.222 0.000 2.576 146 S HA 0.651 5.121 4.470 -0.000 0.000 0.276 146 S C 0.080 174.608 174.600 -0.120 0.000 1.339 146 S CA 0.034 58.130 58.200 -0.173 0.000 1.039 146 S CB 1.524 64.596 63.200 -0.214 0.000 0.902 146 S HN 0.563 nan 8.310 nan 0.000 0.516 147 I N 1.839 122.364 120.570 -0.075 0.000 2.534 147 I HA 0.657 4.827 4.170 -0.000 0.000 0.288 147 I C -0.928 175.189 176.117 0.001 0.000 1.077 147 I CA -0.477 60.809 61.300 -0.023 0.000 1.051 147 I CB 1.276 39.269 38.000 -0.013 0.000 1.234 147 I HN 0.734 nan 8.210 nan 0.000 0.425 148 A N 5.724 128.558 122.820 0.024 0.000 2.539 148 A HA 0.723 5.043 4.320 -0.000 0.000 0.296 148 A C -1.573 176.021 177.584 0.016 0.000 1.073 148 A CA -0.599 51.440 52.037 0.004 0.000 0.700 148 A CB 1.591 20.557 19.000 -0.056 0.000 1.296 148 A HN 0.649 nan 8.150 nan 0.000 0.405 149 D N 1.393 121.754 120.400 -0.065 0.000 2.464 149 D HA 0.405 5.045 4.640 -0.000 0.000 0.243 149 D C -0.461 175.680 176.300 -0.266 0.000 1.104 149 D CA -0.304 53.553 54.000 -0.238 0.000 0.883 149 D CB 0.991 41.516 40.800 -0.459 0.000 1.050 149 D HN 0.355 nan 8.370 nan 0.000 0.524 150 E N 2.285 122.319 120.200 -0.276 0.000 2.392 150 E HA 0.141 4.491 4.350 -0.000 0.000 0.264 150 E C -1.369 175.023 176.600 -0.346 0.000 1.024 150 E CA -1.259 54.941 56.400 -0.333 0.000 0.903 150 E CB 1.255 30.716 29.700 -0.398 0.000 0.963 150 E HN 0.286 nan 8.360 nan 0.000 0.432 151 P HA 0.014 nan 4.420 nan 0.000 0.239 151 P C 0.058 177.172 177.300 -0.309 0.000 1.188 151 P CA 1.214 64.077 63.100 -0.396 0.000 0.794 151 P CB 0.447 31.828 31.700 -0.533 0.000 0.937 152 H N -1.600 117.290 119.070 -0.301 0.000 2.258 152 H HA 0.287 4.843 4.556 -0.000 0.000 0.250 152 H C 0.231 175.340 175.328 -0.366 0.000 0.908 152 H CA -0.145 55.674 56.048 -0.382 0.000 1.096 152 H CB 0.509 29.952 29.762 -0.532 0.000 1.422 152 H HN 0.054 nan 8.280 nan 0.000 0.469 153 F N -0.603 119.172 119.950 -0.291 0.000 2.654 153 F HA 0.661 5.188 4.527 -0.000 0.000 0.308 153 F C -1.901 173.799 175.800 -0.168 0.000 1.108 153 F CA -1.287 56.563 58.000 -0.250 0.000 0.957 153 F CB 1.357 40.179 39.000 -0.295 0.000 1.309 153 F HN -0.304 nan 8.300 nan 0.000 0.446 154 V N 2.954 122.886 119.914 0.030 0.000 2.638 154 V HA 0.701 4.821 4.120 -0.000 0.000 0.306 154 V C -0.937 175.208 176.094 0.086 0.000 1.052 154 V CA -0.737 61.554 62.300 -0.015 0.000 0.885 154 V CB 2.074 33.854 31.823 -0.071 0.000 0.999 154 V HN 0.825 nan 8.190 nan 0.000 0.424 155 V N 6.383 126.353 119.914 0.094 0.000 2.715 155 V HA 0.745 4.865 4.120 -0.000 0.000 0.310 155 V C -0.215 175.900 176.094 0.036 0.000 1.054 155 V CA -0.529 61.820 62.300 0.082 0.000 0.928 155 V CB 1.743 33.638 31.823 0.121 0.000 1.007 155 V HN 0.956 nan 8.190 nan 0.000 0.437 156 M N 2.006 121.622 119.600 0.026 0.000 2.490 156 M HA 0.806 5.285 4.480 -0.000 0.000 0.286 156 M C -0.389 175.922 176.300 0.019 0.000 1.185 156 M CA -0.281 55.029 55.300 0.016 0.000 0.912 156 M CB 2.196 34.791 32.600 -0.008 0.000 1.744 156 M HN 1.356 nan 8.290 nan 0.000 0.494 157 G N 0.729 109.548 108.800 0.032 0.000 3.039 157 G HA2 0.449 4.409 3.960 -0.000 0.000 0.686 157 G HA3 0.449 4.409 3.960 -0.000 0.000 0.686 157 G C 0.131 175.055 174.900 0.041 0.000 1.066 157 G CA -0.000 45.123 45.100 0.040 0.000 0.774 157 G HN 2.730 nan 8.290 nan 0.000 0.591 158 G N 0.617 109.444 108.800 0.044 0.000 2.601 158 G HA2 0.190 4.150 3.960 -0.000 0.000 0.252 158 G HA3 0.190 4.150 3.960 -0.000 0.000 0.252 158 G C 0.403 175.325 174.900 0.037 0.000 1.294 158 G CA 0.660 45.783 45.100 0.038 0.000 0.912 158 G HN 2.216 nan 8.290 nan 0.000 0.574 159 T N 1.036 115.609 114.554 0.031 0.000 2.727 159 T HA 0.455 4.805 4.350 -0.000 0.000 0.295 159 T C 1.816 176.534 174.700 0.031 0.000 0.915 159 T CA 0.857 62.975 62.100 0.030 0.000 1.066 159 T CB 0.984 69.867 68.868 0.025 0.000 0.891 159 T HN 1.255 nan 8.240 nan 0.000 0.516 160 T N 0.883 115.459 114.554 0.036 0.000 2.976 160 T HA -0.022 4.328 4.350 -0.000 0.000 0.257 160 T C 1.593 176.318 174.700 0.043 0.000 1.051 160 T CA 0.274 62.398 62.100 0.041 0.000 1.141 160 T CB -0.133 68.763 68.868 0.048 0.000 0.881 160 T HN 0.397 nan 8.240 nan 0.000 0.461 161 E N 2.764 122.986 120.200 0.038 0.000 2.055 161 E HA -0.111 4.239 4.350 -0.000 0.000 0.209 161 E C -0.256 176.362 176.600 0.030 0.000 1.036 161 E CA 2.290 58.712 56.400 0.037 0.000 0.849 161 E CB -1.494 28.223 29.700 0.029 0.000 0.767 161 E HN 0.493 nan 8.360 nan 0.000 0.461 162 P HA -0.111 nan 4.420 nan 0.000 0.217 162 P C 1.367 178.667 177.300 0.000 0.000 1.150 162 P CA 1.343 64.449 63.100 0.010 0.000 0.832 162 P CB 0.005 31.710 31.700 0.008 0.000 0.787 163 I N -0.162 120.411 120.570 0.005 0.000 2.286 163 I HA -0.140 4.030 4.170 -0.000 0.000 0.245 163 I C 2.604 178.708 176.117 -0.022 0.000 1.104 163 I CA 1.311 62.605 61.300 -0.009 0.000 1.397 163 I CB -0.789 37.214 38.000 0.004 0.000 1.072 163 I HN -0.106 nan 8.210 nan 0.000 0.417 164 A N 0.495 123.334 122.820 0.032 0.000 1.929 164 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 164 A C 2.143 179.758 177.584 0.051 0.000 1.176 164 A CA 1.674 53.772 52.037 0.102 0.000 0.628 164 A CB -0.898 18.214 19.000 0.186 0.000 0.816 164 A HN 0.489 nan 8.150 nan 0.000 0.444 165 N N 0.132 118.851 118.700 0.032 0.000 2.084 165 N HA -0.141 4.599 4.740 -0.000 0.000 0.190 165 N C 1.981 177.474 175.510 -0.028 0.000 1.030 165 N CA 1.122 54.184 53.050 0.021 0.000 0.849 165 N CB -0.188 38.312 38.487 0.021 0.000 1.012 165 N HN 0.379 nan 8.380 nan 0.000 0.423 166 A N 1.403 124.192 122.820 -0.053 0.000 1.948 166 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 166 A C 2.200 179.702 177.584 -0.138 0.000 1.177 166 A CA 1.035 53.027 52.037 -0.076 0.000 0.636 166 A CB -0.639 18.321 19.000 -0.067 0.000 0.815 166 A HN 0.342 nan 8.150 nan 0.000 0.449 167 L N -1.013 120.052 121.223 -0.262 0.000 2.131 167 L HA -0.108 4.232 4.340 -0.000 0.000 0.206 167 L C 2.327 178.950 176.870 -0.413 0.000 1.087 167 L CA 1.022 55.559 54.840 -0.506 0.000 0.767 167 L CB -0.375 41.016 42.059 -1.113 0.000 0.917 167 L HN 0.330 nan 8.230 nan 0.000 0.441 168 K N 0.039 120.320 120.400 -0.198 0.000 2.366 168 K HA -0.231 4.089 4.320 -0.000 0.000 0.202 168 K C 1.440 178.077 176.600 0.060 0.000 1.045 168 K CA 1.414 57.747 56.287 0.077 0.000 0.934 168 K CB 0.076 32.658 32.500 0.136 0.000 0.746 168 K HN 0.476 nan 8.250 nan 0.000 0.470 169 E N -1.051 119.145 120.200 -0.006 0.000 2.357 169 E HA -0.034 4.316 4.350 -0.000 0.000 0.202 169 E C 1.740 178.331 176.600 -0.016 0.000 0.855 169 E CA 0.414 56.816 56.400 0.003 0.000 1.048 169 E CB 0.383 30.079 29.700 -0.006 0.000 1.037 169 E HN 0.176 nan 8.360 nan 0.000 0.499 170 S N 0.359 116.030 115.700 -0.049 0.000 2.507 170 S HA -0.135 4.335 4.470 -0.000 0.000 0.235 170 S C 0.705 175.276 174.600 -0.048 0.000 0.988 170 S CA 0.017 58.182 58.200 -0.057 0.000 0.944 170 S CB -0.420 62.737 63.200 -0.071 0.000 0.762 170 S HN 0.294 nan 8.310 nan 0.000 0.526 171 Y N 3.459 123.659 120.300 -0.166 0.000 2.754 171 Y HA 0.401 4.951 4.550 -0.000 0.000 0.349 171 Y C 0.332 176.169 175.900 -0.104 0.000 1.179 171 Y CA -1.051 56.958 58.100 -0.151 0.000 1.538 171 Y CB -0.511 37.855 38.460 -0.155 0.000 1.200 171 Y HN 0.306 nan 8.280 nan 0.000 0.522 172 A N 7.021 129.515 122.820 -0.544 0.000 2.343 172 A HA 0.175 4.495 4.320 -0.000 0.000 0.305 172 A C 1.456 178.498 177.584 -0.904 0.000 1.308 172 A CA -0.437 51.274 52.037 -0.543 0.000 0.949 172 A CB -0.017 18.819 19.000 -0.274 0.000 1.148 172 A HN 0.924 nan 8.150 nan 0.000 0.545 173 E N 2.038 121.716 120.200 -0.871 0.000 2.113 173 E HA -0.246 4.104 4.350 -0.000 0.000 0.210 173 E C 0.267 176.637 176.600 -0.385 0.000 1.040 173 E CA 1.837 57.807 56.400 -0.716 0.000 0.847 173 E CB 0.143 29.658 29.700 -0.308 0.000 0.755 173 E HN 0.757 nan 8.360 nan 0.000 0.459 174 N N -0.363 118.189 118.700 -0.246 0.000 2.610 174 N HA 0.231 4.971 4.740 -0.000 0.000 0.309 174 N C -1.022 174.439 175.510 -0.082 0.000 1.536 174 N CA 0.315 53.292 53.050 -0.122 0.000 0.954 174 N CB 0.463 38.898 38.487 -0.086 0.000 1.310 174 N HN 0.166 nan 8.380 nan 0.000 0.502 175 A N -0.207 122.564 122.820 -0.082 0.000 2.433 175 A HA 0.335 4.655 4.320 -0.000 0.000 0.250 175 A C 0.763 178.413 177.584 0.109 0.000 1.113 175 A CA -0.114 51.912 52.037 -0.018 0.000 0.794 175 A CB 0.011 18.987 19.000 -0.040 0.000 1.067 175 A HN 0.394 nan 8.150 nan 0.000 0.510 176 S N -1.271 114.481 115.700 0.086 0.000 2.672 176 S HA 0.335 4.805 4.470 -0.000 0.000 0.276 176 S C 1.167 175.843 174.600 0.127 0.000 1.207 176 S CA -0.217 58.067 58.200 0.141 0.000 1.002 176 S CB 0.654 63.888 63.200 0.056 0.000 0.998 176 S HN 1.047 nan 8.310 nan 0.000 0.542 177 L N 3.310 124.618 121.223 0.142 0.000 2.013 177 L HA -0.037 4.303 4.340 -0.000 0.000 0.212 177 L C 2.733 179.508 176.870 -0.158 0.000 1.073 177 L CA 2.919 57.667 54.840 -0.153 0.000 0.753 177 L CB -1.399 40.671 42.059 0.019 0.000 0.890 177 L HN 0.967 nan 8.230 nan 0.000 0.432 178 T N -2.674 111.844 114.554 -0.059 0.000 2.951 178 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 178 T C 1.437 176.102 174.700 -0.059 0.000 1.073 178 T CA 1.622 63.688 62.100 -0.056 0.000 1.134 178 T CB -0.366 68.486 68.868 -0.027 0.000 0.884 178 T HN 0.493 nan 8.240 nan 0.000 0.479 179 D N 0.935 121.306 120.400 -0.049 0.000 2.120 179 D HA 0.222 4.862 4.640 -0.000 0.000 0.202 179 D C 2.484 178.742 176.300 -0.069 0.000 0.972 179 D CA 1.167 55.138 54.000 -0.049 0.000 0.837 179 D CB -0.286 40.494 40.800 -0.033 0.000 0.989 179 D HN 0.483 nan 8.370 nan 0.000 0.469 180 A N 0.440 123.207 122.820 -0.089 0.000 1.972 180 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 180 A C 1.992 179.504 177.584 -0.120 0.000 1.169 180 A CA 0.835 52.811 52.037 -0.102 0.000 0.635 180 A CB -0.632 18.288 19.000 -0.133 0.000 0.810 180 A HN 0.238 nan 8.150 nan 0.000 0.446 181 L N 0.092 121.227 121.223 -0.147 0.000 2.046 181 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 181 L C 2.406 179.231 176.870 -0.075 0.000 1.077 181 L CA 2.495 57.267 54.840 -0.114 0.000 0.747 181 L CB -0.749 41.242 42.059 -0.113 0.000 0.896 181 L HN 0.501 nan 8.230 nan 0.000 0.432 182 R N -0.515 119.944 120.500 -0.067 0.000 2.080 182 R HA -0.178 4.162 4.340 -0.000 0.000 0.236 182 R C 2.197 178.466 176.300 -0.053 0.000 1.137 182 R CA 2.081 58.150 56.100 -0.052 0.000 0.943 182 R CB -0.342 29.930 30.300 -0.046 0.000 0.846 182 R HN 0.351 nan 8.270 nan 0.000 0.431 183 I N 1.275 121.810 120.570 -0.059 0.000 2.194 183 I HA -0.257 3.913 4.170 -0.000 0.000 0.246 183 I C 2.472 178.550 176.117 -0.065 0.000 1.093 183 I CA 1.669 62.932 61.300 -0.061 0.000 1.355 183 I CB -1.636 36.329 38.000 -0.059 0.000 1.046 183 I HN 0.412 nan 8.210 nan 0.000 0.413 184 A N 0.733 123.515 122.820 -0.064 0.000 1.828 184 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 184 A C 2.489 180.043 177.584 -0.051 0.000 1.203 184 A CA 2.081 54.080 52.037 -0.063 0.000 0.614 184 A CB -1.191 17.772 19.000 -0.062 0.000 0.844 184 A HN 0.203 nan 8.150 nan 0.000 0.445 185 V N 0.212 120.101 119.914 -0.042 0.000 2.370 185 V HA -0.321 3.799 4.120 -0.000 0.000 0.252 185 V C 2.992 179.068 176.094 -0.029 0.000 1.068 185 V CA 2.183 64.466 62.300 -0.030 0.000 1.061 185 V CB -1.439 30.368 31.823 -0.026 0.000 0.656 185 V HN 0.657 nan 8.190 nan 0.000 0.455 186 A N 0.032 122.830 122.820 -0.036 0.000 1.855 186 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 186 A C 2.453 180.014 177.584 -0.039 0.000 1.191 186 A CA 1.979 53.995 52.037 -0.035 0.000 0.613 186 A CB -0.916 18.061 19.000 -0.038 0.000 0.829 186 A HN 0.594 nan 8.150 nan 0.000 0.442 187 A N -0.510 122.277 122.820 -0.054 0.000 2.024 187 A HA -0.068 4.252 4.320 -0.000 0.000 0.220 187 A C 2.199 179.756 177.584 -0.046 0.000 1.164 187 A CA 1.571 53.569 52.037 -0.065 0.000 0.643 187 A CB -0.598 18.338 19.000 -0.107 0.000 0.806 187 A HN 0.673 nan 8.150 nan 0.000 0.451 188 L N -0.959 120.243 121.223 -0.035 0.000 2.044 188 L HA -0.100 4.240 4.340 -0.000 0.000 0.205 188 L C 2.575 179.439 176.870 -0.011 0.000 1.075 188 L CA 1.301 56.130 54.840 -0.018 0.000 0.747 188 L CB -0.287 41.765 42.059 -0.012 0.000 0.903 188 L HN 0.292 nan 8.230 nan 0.000 0.435 189 R N -0.167 120.325 120.500 -0.013 0.000 2.193 189 R HA -0.134 4.206 4.340 -0.000 0.000 0.229 189 R C 2.215 178.510 176.300 -0.008 0.000 1.110 189 R CA 0.940 57.035 56.100 -0.009 0.000 0.988 189 R CB -0.427 29.867 30.300 -0.010 0.000 0.871 189 R HN 0.544 nan 8.270 nan 0.000 0.458 190 A N 0.738 123.550 122.820 -0.013 0.000 1.972 190 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 190 A C 1.589 179.171 177.584 -0.004 0.000 1.169 190 A CA 1.520 53.550 52.037 -0.011 0.000 0.635 190 A CB -0.315 18.674 19.000 -0.018 0.000 0.810 190 A HN 0.367 nan 8.150 nan 0.000 0.446 191 G N -0.467 108.332 108.800 -0.001 0.000 3.714 191 G HA2 0.472 4.432 3.960 -0.000 0.000 0.276 191 G HA3 0.472 4.432 3.960 -0.000 0.000 0.276 191 G C -0.254 174.650 174.900 0.007 0.000 1.058 191 G CA 0.671 45.774 45.100 0.006 0.000 1.700 191 G HN 0.460 nan 8.290 nan 0.000 0.605 204 G N 1.097 109.899 108.800 0.003 0.000 2.273 204 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.280 204 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.280 204 G C 0.051 174.951 174.900 0.000 0.000 1.047 204 G CA 0.306 45.407 45.100 0.001 0.000 0.869 204 G HN 0.557 nan 8.290 nan 0.000 0.502 205 V N -0.155 119.760 119.914 0.003 0.000 3.385 205 V HA 0.553 4.673 4.120 -0.000 0.000 0.301 205 V C 1.896 177.993 176.094 0.004 0.000 1.082 205 V CA 0.370 62.671 62.300 0.002 0.000 1.085 205 V CB 1.334 33.159 31.823 0.003 0.000 1.152 205 V HN 1.088 nan 8.190 nan 0.000 0.465 206 A N 1.149 123.971 122.820 0.003 0.000 2.142 206 A HA 0.057 4.377 4.320 -0.000 0.000 0.208 206 A C 1.206 178.796 177.584 0.010 0.000 1.344 206 A CA 0.948 52.988 52.037 0.005 0.000 1.045 206 A CB -0.535 18.467 19.000 0.003 0.000 0.784 206 A HN 0.572 nan 8.150 nan 0.000 0.509 207 S N 0.016 115.722 115.700 0.011 0.000 2.217 207 S HA 0.553 5.023 4.470 -0.000 0.000 0.168 207 S C -0.440 174.172 174.600 0.019 0.000 1.526 207 S CA -0.569 57.639 58.200 0.014 0.000 1.150 207 S CB -0.992 62.215 63.200 0.011 0.000 1.158 207 S HN 0.541 nan 8.310 nan 0.000 0.473 208 L N -0.310 120.928 121.223 0.024 0.000 2.786 208 L HA 0.728 5.068 4.340 -0.000 0.000 0.259 208 L C -0.718 176.177 176.870 0.043 0.000 1.099 208 L CA -0.943 53.917 54.840 0.033 0.000 0.995 208 L CB 0.603 42.679 42.059 0.029 0.000 1.580 208 L HN 0.158 nan 8.230 nan 0.000 0.373 209 E N -0.057 120.177 120.200 0.055 0.000 2.199 209 E HA 0.759 5.109 4.350 -0.000 0.000 0.265 209 E C -1.911 174.731 176.600 0.071 0.000 0.882 209 E CA -0.663 55.779 56.400 0.070 0.000 0.759 209 E CB 2.149 31.907 29.700 0.096 0.000 1.148 209 E HN 0.510 nan 8.360 nan 0.000 0.412 210 V N 2.601 122.550 119.914 0.059 0.000 2.686 210 V HA 0.835 4.955 4.120 -0.000 0.000 0.306 210 V C -0.747 175.362 176.094 0.025 0.000 1.065 210 V CA -0.478 61.850 62.300 0.046 0.000 0.894 210 V CB 1.512 33.343 31.823 0.013 0.000 1.004 210 V HN 0.809 nan 8.190 nan 0.000 0.424 211 A N 3.849 126.687 122.820 0.031 0.000 2.606 211 A HA 0.992 5.312 4.320 -0.000 0.000 0.293 211 A C -1.125 176.445 177.584 -0.025 0.000 1.082 211 A CA -0.431 51.544 52.037 -0.102 0.000 0.685 211 A CB 2.241 21.080 19.000 -0.268 0.000 1.284 211 A HN 1.689 nan 8.150 nan 0.000 0.408 212 V N -1.522 118.304 119.914 -0.147 0.000 2.962 212 V HA 0.798 4.918 4.120 -0.000 0.000 0.313 212 V C -1.164 174.955 176.094 0.041 0.000 1.099 212 V CA -0.949 61.376 62.300 0.042 0.000 0.971 212 V CB 1.721 33.586 31.823 0.070 0.000 1.028 212 V HN 0.709 nan 8.190 nan 0.000 0.430 213 L N 3.041 124.415 121.223 0.252 0.000 2.352 213 L HA 0.451 4.791 4.340 -0.000 0.000 0.272 213 L C 0.147 177.147 176.870 0.216 0.000 1.109 213 L CA 0.214 55.217 54.840 0.272 0.000 0.952 213 L CB -0.215 42.068 42.059 0.374 0.000 1.314 213 L HN 0.901 nan 8.230 nan 0.000 0.427 214 D N 2.381 122.884 120.400 0.171 0.000 2.398 214 D HA 0.118 4.758 4.640 -0.000 0.000 0.250 214 D C 1.268 177.651 176.300 0.137 0.000 1.287 214 D CA 0.209 54.298 54.000 0.148 0.000 0.992 214 D CB 1.068 41.942 40.800 0.124 0.000 1.071 214 D HN 0.534 nan 8.370 nan 0.000 0.514 215 A N 4.183 127.063 122.820 0.100 0.000 2.131 215 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 215 A C 1.960 179.626 177.584 0.136 0.000 1.158 215 A CA 1.114 53.210 52.037 0.099 0.000 0.665 215 A CB -0.362 18.654 19.000 0.027 0.000 0.795 215 A HN 0.566 nan 8.150 nan 0.000 0.460 216 N N -0.523 118.256 118.700 0.133 0.000 2.446 216 N HA -0.020 4.720 4.740 -0.000 0.000 0.179 216 N C 0.661 176.357 175.510 0.309 0.000 1.054 216 N CA 0.084 53.251 53.050 0.195 0.000 0.905 216 N CB -0.051 38.511 38.487 0.124 0.000 0.973 216 N HN 0.229 nan 8.380 nan 0.000 0.448 217 R N 0.741 121.365 120.500 0.208 0.000 2.694 217 R HA 0.054 4.394 4.340 -0.000 0.000 0.268 217 R C -1.544 174.793 176.300 0.062 0.000 1.061 217 R CA -1.090 55.082 56.100 0.121 0.000 1.133 217 R CB -0.001 30.359 30.300 0.100 0.000 1.020 217 R HN 0.176 nan 8.270 nan 0.000 0.475 218 P HA -0.040 nan 4.420 nan 0.000 0.212 218 P C 0.929 178.140 177.300 -0.148 0.000 1.180 218 P CA 1.178 64.003 63.100 -0.457 0.000 0.902 218 P CB 0.309 31.762 31.700 -0.412 0.000 0.778 219 R N -1.262 119.193 120.500 -0.075 0.000 2.006 219 R HA 0.219 4.559 4.340 -0.000 0.000 0.181 219 R C 0.544 176.857 176.300 0.022 0.000 1.617 219 R CA -0.100 55.984 56.100 -0.027 0.000 1.276 219 R CB 0.300 30.565 30.300 -0.057 0.000 1.107 219 R HN -0.139 nan 8.270 nan 0.000 0.474 220 R N 1.634 122.144 120.500 0.017 0.000 2.357 220 R HA 0.136 4.476 4.340 -0.000 0.000 0.330 220 R C -0.073 176.306 176.300 0.132 0.000 1.102 220 R CA 0.196 56.331 56.100 0.058 0.000 0.974 220 R CB 1.072 31.398 30.300 0.042 0.000 1.002 220 R HN 0.386 nan 8.270 nan 0.000 0.463 221 A N 3.795 126.722 122.820 0.178 0.000 2.268 221 A HA -0.006 4.314 4.320 -0.000 0.000 0.221 221 A C 0.005 177.754 177.584 0.274 0.000 1.287 221 A CA 0.150 52.313 52.037 0.212 0.000 0.902 221 A CB -0.305 18.831 19.000 0.226 0.000 0.877 221 A HN 0.563 nan 8.150 nan 0.000 0.487 222 F N -0.199 119.812 119.950 0.100 0.000 2.492 222 F HA 0.700 5.227 4.527 -0.000 0.000 0.327 222 F C 0.322 176.177 175.800 0.092 0.000 1.079 222 F CA -0.946 57.117 58.000 0.105 0.000 0.967 222 F CB 1.186 40.234 39.000 0.080 0.000 1.169 222 F HN 0.053 nan 8.300 nan 0.000 0.472 223 R N 4.719 124.964 120.500 -0.426 0.000 2.523 223 R HA 0.279 4.619 4.340 -0.000 0.000 0.278 223 R C -1.297 174.787 176.300 -0.360 0.000 1.150 223 R CA -0.793 55.175 56.100 -0.220 0.000 0.987 223 R CB 1.772 32.032 30.300 -0.066 0.000 1.232 223 R HN 0.763 nan 8.270 nan 0.000 0.424 224 R N 3.313 123.711 120.500 -0.171 0.000 2.390 224 R HA 0.300 4.640 4.340 -0.000 0.000 0.291 224 R C -0.036 176.238 176.300 -0.043 0.000 1.070 224 R CA -0.517 55.527 56.100 -0.092 0.000 1.014 224 R CB 0.722 31.047 30.300 0.043 0.000 1.007 224 R HN 0.294 nan 8.270 nan 0.000 0.466 225 I N 1.927 122.476 120.570 -0.035 0.000 2.297 225 I HA 0.011 4.181 4.170 -0.000 0.000 0.291 225 I C 1.264 177.384 176.117 0.004 0.000 1.033 225 I CA 0.370 61.661 61.300 -0.014 0.000 1.253 225 I CB 1.492 39.478 38.000 -0.022 0.000 1.396 225 I HN 0.621 nan 8.210 nan 0.000 0.476 226 T N 3.756 118.317 114.554 0.011 0.000 3.141 226 T HA 0.165 4.515 4.350 -0.000 0.000 0.391 226 T C 1.429 176.137 174.700 0.014 0.000 1.170 226 T CA 0.601 62.712 62.100 0.018 0.000 1.054 226 T CB 0.305 69.185 68.868 0.020 0.000 1.487 226 T HN 0.707 nan 8.240 nan 0.000 0.530 227 G N 0.040 108.849 108.800 0.014 0.000 2.473 227 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.212 227 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.212 227 G C 1.987 176.891 174.900 0.007 0.000 1.211 227 G CA 0.987 46.094 45.100 0.011 0.000 0.813 227 G HN 0.770 nan 8.290 nan 0.000 0.541 228 S N 1.600 117.305 115.700 0.008 0.000 2.355 228 S HA 0.083 4.553 4.470 -0.000 0.000 0.222 228 S C 2.640 177.242 174.600 0.004 0.000 1.031 228 S CA 1.561 59.764 58.200 0.006 0.000 0.993 228 S CB -0.690 62.514 63.200 0.007 0.000 0.859 228 S HN 0.578 nan 8.310 nan 0.000 0.453 229 A N 1.924 124.747 122.820 0.005 0.000 1.940 229 A HA 0.069 4.389 4.320 -0.000 0.000 0.219 229 A C 2.245 179.828 177.584 -0.001 0.000 1.176 229 A CA 1.433 53.472 52.037 0.003 0.000 0.631 229 A CB -0.890 18.113 19.000 0.005 0.000 0.814 229 A HN 0.548 nan 8.150 nan 0.000 0.446 230 L N -0.984 120.238 121.223 -0.002 0.000 2.012 230 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 230 L C 2.675 179.540 176.870 -0.009 0.000 1.073 230 L CA 1.812 56.648 54.840 -0.007 0.000 0.748 230 L CB -0.375 41.682 42.059 -0.003 0.000 0.891 230 L HN 0.341 nan 8.230 nan 0.000 0.431 231 Q N 0.112 119.909 119.800 -0.005 0.000 2.133 231 Q HA -0.261 4.079 4.340 -0.000 0.000 0.208 231 Q C 2.132 178.127 176.000 -0.007 0.000 0.991 231 Q CA 1.932 57.732 55.803 -0.005 0.000 0.867 231 Q CB -0.625 28.112 28.738 -0.002 0.000 0.911 231 Q HN 0.707 nan 8.270 nan 0.000 0.417 232 A N -0.671 122.145 122.820 -0.006 0.000 2.248 232 A HA -0.040 4.280 4.320 -0.000 0.000 0.210 232 A C 1.487 179.065 177.584 -0.010 0.000 1.174 232 A CA 0.793 52.826 52.037 -0.006 0.000 0.750 232 A CB -0.063 18.936 19.000 -0.002 0.000 0.780 232 A HN 0.260 nan 8.150 nan 0.000 0.478 233 L N -2.452 118.762 121.223 -0.015 0.000 2.902 233 L HA 0.354 4.694 4.340 -0.000 0.000 0.254 233 L C 0.405 177.258 176.870 -0.028 0.000 1.115 233 L CA 0.085 54.911 54.840 -0.024 0.000 0.947 233 L CB -0.136 41.903 42.059 -0.032 0.000 1.369 233 L HN 0.294 nan 8.230 nan 0.000 0.538 234 L N 0.140 121.350 121.223 -0.023 0.000 2.483 234 L HA 0.139 4.479 4.340 -0.000 0.000 0.276 234 L C 0.191 177.048 176.870 -0.022 0.000 1.213 234 L CA 0.401 55.227 54.840 -0.022 0.000 0.843 234 L CB 0.869 42.919 42.059 -0.016 0.000 1.107 234 L HN -0.149 nan 8.230 nan 0.000 0.487 235 V N 4.089 123.989 119.914 -0.024 0.000 2.546 235 V HA 0.202 4.322 4.120 -0.000 0.000 0.284 235 V C -0.261 175.823 176.094 -0.017 0.000 1.050 235 V CA -0.629 61.658 62.300 -0.023 0.000 0.981 235 V CB 1.465 33.272 31.823 -0.028 0.000 0.990 235 V HN 0.876 nan 8.190 nan 0.000 0.474 236 D N 4.015 124.405 120.400 -0.016 0.000 2.390 236 D HA 0.298 4.938 4.640 -0.000 0.000 0.249 236 D C 0.153 176.445 176.300 -0.013 0.000 1.144 236 D CA 0.331 54.324 54.000 -0.013 0.000 0.880 236 D CB 0.972 41.765 40.800 -0.012 0.000 1.182 236 D HN 0.814 nan 8.370 nan 0.000 0.451 237 Q N 0.000 119.793 119.800 -0.011 0.000 2.315 237 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 237 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 237 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 237 Q HN 0.000 nan 8.270 nan 0.000 0.481