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_F DATA FIRST_RESID 8 DATA SEQUENCE SPEQAMRERS ELARKGIARA KSVVALAYAG GVLFVAENPS RSLQKISELY DATA SEQUENCE DRVGFAAAGK FNEFDNLRRG GIQFADTRGY AYDRRDVTGR QLANVYAQTL DATA SEQUENCE GTIFTEQAKP YEVELCVAEV AHYGETKRPE LYRITYDGSI ADEPHFVVMG DATA SEQUENCE GTTEPIANAL KESYAENASL TDALRIAVAA 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 0.000 174.603 174.600 0.006 0.000 1.055 8 S CA 0.000 58.203 58.200 0.004 0.000 1.107 8 S CB 0.000 63.203 63.200 0.005 0.000 0.593 9 P HA -0.259 nan 4.420 nan 0.000 0.222 9 P C 1.490 178.801 177.300 0.017 0.000 1.157 9 P CA 1.904 65.009 63.100 0.009 0.000 0.905 9 P CB 0.171 31.878 31.700 0.011 0.000 0.792 10 E N -0.912 119.301 120.200 0.021 0.000 2.047 10 E HA -0.226 4.124 4.350 0.000 0.000 0.191 10 E C 2.258 178.878 176.600 0.033 0.000 0.987 10 E CA 0.876 57.295 56.400 0.031 0.000 0.799 10 E CB -0.289 29.428 29.700 0.028 0.000 0.752 10 E HN 0.218 nan 8.360 nan 0.000 0.449 11 Q N -0.204 119.610 119.800 0.023 0.000 2.167 11 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 11 Q C 1.988 177.997 176.000 0.015 0.000 0.970 11 Q CA 1.148 56.963 55.803 0.021 0.000 0.855 11 Q CB -0.091 28.656 28.738 0.014 0.000 0.911 11 Q HN 0.320 nan 8.270 nan 0.000 0.438 12 A N 0.759 123.582 122.820 0.006 0.000 1.883 12 A HA -0.206 4.114 4.320 0.000 0.000 0.217 12 A C 2.011 179.582 177.584 -0.021 0.000 1.186 12 A CA 1.555 53.585 52.037 -0.012 0.000 0.624 12 A CB -0.497 18.491 19.000 -0.020 0.000 0.822 12 A HN 0.392 nan 8.150 nan 0.000 0.444 13 M N -1.106 118.497 119.600 0.006 0.000 2.279 13 M HA -0.094 4.386 4.480 0.000 0.000 0.264 13 M C 2.142 178.502 176.300 0.101 0.000 1.062 13 M CA 1.380 56.704 55.300 0.040 0.000 1.099 13 M CB -1.091 31.581 32.600 0.119 0.000 1.394 13 M HN 0.461 nan 8.290 nan 0.000 0.426 14 R N 0.072 120.620 120.500 0.080 0.000 2.115 14 R HA -0.073 4.267 4.340 0.000 0.000 0.226 14 R C 2.053 178.394 176.300 0.069 0.000 1.100 14 R CA 0.908 57.065 56.100 0.094 0.000 0.980 14 R CB 0.138 30.478 30.300 0.067 0.000 0.875 14 R HN 0.432 nan 8.270 nan 0.000 0.445 15 E N -0.096 120.119 120.200 0.026 0.000 2.077 15 E HA -0.181 4.169 4.350 0.000 0.000 0.193 15 E C 2.015 178.604 176.600 -0.018 0.000 0.989 15 E CA 0.810 57.210 56.400 0.001 0.000 0.800 15 E CB 0.101 29.791 29.700 -0.017 0.000 0.746 15 E HN 0.219 nan 8.360 nan 0.000 0.452 16 R N 0.678 121.142 120.500 -0.060 0.000 2.080 16 R HA -0.076 4.264 4.340 0.000 0.000 0.236 16 R C 2.492 178.803 176.300 0.019 0.000 1.137 16 R CA 1.094 57.104 56.100 -0.151 0.000 0.943 16 R CB -1.088 28.909 30.300 -0.505 0.000 0.846 16 R HN 0.066 nan 8.270 nan 0.000 0.431 17 S N 1.393 117.241 115.700 0.247 0.000 2.359 17 S HA -0.175 4.295 4.470 0.000 0.000 0.223 17 S C 1.812 176.439 174.600 0.046 0.000 1.039 17 S CA 1.241 59.671 58.200 0.385 0.000 1.042 17 S CB -0.193 63.269 63.200 0.436 0.000 0.915 17 S HN 0.304 nan 8.310 nan 0.000 0.439 18 E N 1.162 121.390 120.200 0.046 0.000 2.023 18 E HA -0.150 4.200 4.350 0.000 0.000 0.196 18 E C 2.149 178.717 176.600 -0.053 0.000 1.003 18 E CA 1.020 57.419 56.400 -0.002 0.000 0.809 18 E CB -0.589 29.119 29.700 0.013 0.000 0.755 18 E HN 0.454 nan 8.360 nan 0.000 0.449 19 L N 0.430 121.624 121.223 -0.048 0.000 1.997 19 L HA -0.288 4.052 4.340 0.000 0.000 0.216 19 L C 2.386 179.200 176.870 -0.093 0.000 1.074 19 L CA 2.276 57.083 54.840 -0.056 0.000 0.763 19 L CB -0.376 41.657 42.059 -0.044 0.000 0.890 19 L HN 0.126 nan 8.230 nan 0.000 0.434 20 A N -0.428 122.296 122.820 -0.159 0.000 1.858 20 A HA -0.246 4.074 4.320 0.000 0.000 0.216 20 A C 2.443 179.821 177.584 -0.343 0.000 1.190 20 A CA 1.703 53.580 52.037 -0.268 0.000 0.617 20 A CB -0.764 17.971 19.000 -0.442 0.000 0.827 20 A HN 0.471 nan 8.150 nan 0.000 0.443 21 R N 0.063 120.298 120.500 -0.442 0.000 2.105 21 R HA -0.143 4.197 4.340 0.000 0.000 0.239 21 R C 2.074 178.319 176.300 -0.091 0.000 1.135 21 R CA 1.972 57.923 56.100 -0.249 0.000 0.967 21 R CB -0.361 29.866 30.300 -0.122 0.000 0.861 21 R HN 0.598 nan 8.270 nan 0.000 0.442 22 K N -1.140 119.215 120.400 -0.075 0.000 2.026 22 K HA -0.082 4.238 4.320 0.000 0.000 0.208 22 K C 2.061 178.647 176.600 -0.023 0.000 1.048 22 K CA 1.401 57.669 56.287 -0.033 0.000 0.929 22 K CB -0.450 32.035 32.500 -0.026 0.000 0.713 22 K HN 0.317 nan 8.250 nan 0.000 0.439 23 G N 1.884 110.664 108.800 -0.033 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 1.407 176.313 174.900 0.010 0.000 1.150 23 G CA 0.946 46.040 45.100 -0.010 0.000 0.763 23 G HN 0.133 nan 8.290 nan 0.000 0.561 24 I N 1.758 122.329 120.570 0.002 0.000 2.226 24 I HA -0.139 4.031 4.170 0.000 0.000 0.245 24 I C 3.240 179.375 176.117 0.030 0.000 1.100 24 I CA 1.313 62.631 61.300 0.031 0.000 1.374 24 I CB -1.562 36.464 38.000 0.044 0.000 1.057 24 I HN 0.262 nan 8.210 nan 0.000 0.413 25 A N 2.203 125.035 122.820 0.019 0.000 1.865 25 A HA -0.233 4.087 4.320 0.000 0.000 0.217 25 A C 2.494 180.091 177.584 0.022 0.000 1.191 25 A CA 2.069 54.119 52.037 0.021 0.000 0.623 25 A CB -0.817 18.193 19.000 0.015 0.000 0.826 25 A HN 0.538 nan 8.150 nan 0.000 0.444 26 R N -0.035 120.476 120.500 0.019 0.000 2.285 26 R HA 0.203 4.543 4.340 0.000 0.000 0.213 26 R C 0.877 177.196 176.300 0.031 0.000 1.068 26 R CA 0.794 56.907 56.100 0.021 0.000 1.004 26 R CB -0.537 29.772 30.300 0.016 0.000 0.873 26 R HN 0.410 nan 8.270 nan 0.000 0.467 27 A N 1.791 124.635 122.820 0.040 0.000 2.313 27 A HA 0.276 4.596 4.320 0.000 0.000 0.261 27 A C -0.290 177.323 177.584 0.048 0.000 1.090 27 A CA -0.609 51.462 52.037 0.058 0.000 0.807 27 A CB 0.477 19.525 19.000 0.079 0.000 1.055 27 A HN 0.330 nan 8.150 nan 0.000 0.492 28 K N 0.205 120.639 120.400 0.055 0.000 2.143 28 K HA 0.332 4.652 4.320 0.000 0.000 0.239 28 K C -0.179 176.439 176.600 0.030 0.000 1.048 28 K CA -0.019 56.292 56.287 0.042 0.000 0.867 28 K CB 0.171 32.700 32.500 0.048 0.000 1.088 28 K HN 0.512 nan 8.250 nan 0.000 0.510 29 S N 0.254 115.967 115.700 0.023 0.000 2.509 29 S HA 0.443 4.913 4.470 0.000 0.000 0.297 29 S C -0.789 173.819 174.600 0.012 0.000 1.118 29 S CA -0.872 57.337 58.200 0.015 0.000 1.074 29 S CB 1.458 64.667 63.200 0.016 0.000 1.038 29 S HN 0.295 nan 8.310 nan 0.000 0.498 30 V N 2.959 122.876 119.914 0.006 0.000 2.709 30 V HA 0.653 4.773 4.120 0.000 0.000 0.308 30 V C -0.802 175.315 176.094 0.037 0.000 1.062 30 V CA -0.636 61.670 62.300 0.010 0.000 0.901 30 V CB 1.990 33.788 31.823 -0.042 0.000 1.003 30 V HN 0.631 nan 8.190 nan 0.000 0.425 31 V N 2.676 122.631 119.914 0.070 0.000 2.760 31 V HA 0.920 5.040 4.120 0.000 0.000 0.309 31 V C -0.128 176.047 176.094 0.135 0.000 1.077 31 V CA -0.345 62.007 62.300 0.086 0.000 0.910 31 V CB 2.064 33.917 31.823 0.049 0.000 1.008 31 V HN 1.110 nan 8.190 nan 0.000 0.424 32 A N 5.141 128.042 122.820 0.135 0.000 2.401 32 A HA 1.060 5.380 4.320 0.000 0.000 0.310 32 A C -1.305 176.316 177.584 0.061 0.000 1.075 32 A CA -0.534 51.545 52.037 0.070 0.000 0.746 32 A CB 1.700 20.771 19.000 0.119 0.000 1.277 32 A HN 1.258 nan 8.150 nan 0.000 0.425 33 L N -1.246 119.991 121.223 0.024 0.000 2.540 33 L HA 0.925 5.265 4.340 0.000 0.000 0.256 33 L C -0.176 176.811 176.870 0.194 0.000 1.001 33 L CA -0.811 54.119 54.840 0.151 0.000 0.843 33 L CB 1.394 43.609 42.059 0.260 0.000 1.436 33 L HN 0.982 nan 8.230 nan 0.000 0.410 34 A N 1.097 124.094 122.820 0.296 0.000 2.331 34 A HA 0.764 5.084 4.320 0.000 0.000 0.283 34 A C -0.898 176.936 177.584 0.418 0.000 1.142 34 A CA -0.079 52.137 52.037 0.299 0.000 0.812 34 A CB 0.062 19.206 19.000 0.239 0.000 1.074 34 A HN 1.171 nan 8.150 nan 0.000 0.497 35 Y N -1.128 119.228 120.300 0.092 0.000 2.677 35 Y HA 0.621 5.171 4.550 0.000 0.000 0.334 35 Y C 0.972 176.880 175.900 0.014 0.000 1.154 35 Y CA -0.473 57.643 58.100 0.027 0.000 1.070 35 Y CB 0.828 39.286 38.460 -0.004 0.000 1.294 35 Y HN 0.756 nan 8.280 nan 0.000 0.475 36 A N 1.295 124.022 122.820 -0.154 0.000 1.896 36 A HA -0.194 4.126 4.320 0.000 0.000 0.220 36 A C 1.985 179.291 177.584 -0.464 0.000 1.206 36 A CA 2.888 54.793 52.037 -0.219 0.000 0.647 36 A CB -1.819 17.158 19.000 -0.038 0.000 0.828 36 A HN 1.362 nan 8.150 nan 0.000 0.455 37 G N -2.805 105.444 108.800 -0.918 0.000 2.650 37 G HA2 0.381 4.341 3.960 0.000 0.000 0.214 37 G HA3 0.381 4.341 3.960 0.000 0.000 0.214 37 G C 0.938 175.455 174.900 -0.638 0.000 1.136 37 G CA 1.121 45.831 45.100 -0.650 0.000 0.789 37 G HN 1.589 nan 8.290 nan 0.000 0.536 38 G N -1.559 106.674 108.800 -0.946 0.000 1.884 38 G HA2 0.159 4.119 3.960 0.000 0.000 0.053 38 G HA3 0.159 4.119 3.960 0.000 0.000 0.053 38 G C -1.210 173.574 174.900 -0.193 0.000 0.780 38 G CA 0.108 44.989 45.100 -0.364 0.000 1.118 38 G HN 0.654 nan 8.290 nan 0.000 0.344 39 V N 1.060 121.007 119.914 0.055 0.000 2.709 39 V HA 0.731 4.851 4.120 0.000 0.000 0.308 39 V C -0.948 175.168 176.094 0.036 0.000 1.062 39 V CA -0.531 61.803 62.300 0.056 0.000 0.901 39 V CB 1.745 33.470 31.823 -0.163 0.000 1.003 39 V HN 0.952 nan 8.190 nan 0.000 0.425 40 L N 4.627 125.803 121.223 -0.079 0.000 2.307 40 L HA 0.735 5.075 4.340 0.000 0.000 0.284 40 L C -1.443 175.245 176.870 -0.302 0.000 1.023 40 L CA 0.227 54.952 54.840 -0.192 0.000 0.810 40 L CB 1.160 43.075 42.059 -0.240 0.000 1.231 40 L HN 0.460 nan 8.230 nan 0.000 0.423 41 F N 5.048 125.031 119.950 0.055 0.000 2.402 41 F HA 0.652 5.179 4.527 0.000 0.000 0.355 41 F C -0.311 175.505 175.800 0.026 0.000 1.123 41 F CA -0.669 57.367 58.000 0.060 0.000 1.021 41 F CB 1.894 40.960 39.000 0.110 0.000 1.160 41 F HN 0.130 nan 8.300 nan 0.000 0.451 42 V N 2.907 122.941 119.914 0.201 0.000 2.623 42 V HA 0.898 5.018 4.120 0.000 0.000 0.304 42 V C -0.719 175.430 176.094 0.092 0.000 1.054 42 V CA -0.821 61.544 62.300 0.108 0.000 0.882 42 V CB 1.690 33.540 31.823 0.045 0.000 1.002 42 V HN 0.879 nan 8.190 nan 0.000 0.424 43 A N 3.607 126.471 122.820 0.073 0.000 2.520 43 A HA 0.771 5.091 4.320 0.000 0.000 0.298 43 A C -0.544 177.066 177.584 0.043 0.000 1.051 43 A CA -0.760 51.307 52.037 0.050 0.000 0.690 43 A CB 1.400 20.425 19.000 0.042 0.000 1.281 43 A HN 0.975 nan 8.150 nan 0.000 0.402 44 E N 1.264 121.484 120.200 0.033 0.000 2.257 44 E HA 0.396 4.746 4.350 0.000 0.000 0.278 44 E C -0.552 176.071 176.600 0.038 0.000 1.049 44 E CA -0.306 56.112 56.400 0.030 0.000 0.876 44 E CB 0.574 30.287 29.700 0.022 0.000 1.035 44 E HN 0.442 nan 8.360 nan 0.000 0.419 45 N N 4.583 123.305 118.700 0.038 0.000 2.571 45 N HA 0.172 4.912 4.740 0.000 0.000 0.286 45 N C -2.232 173.292 175.510 0.024 0.000 1.138 45 N CA -2.030 51.044 53.050 0.040 0.000 0.859 45 N CB 1.686 40.209 38.487 0.060 0.000 1.414 45 N HN 0.204 nan 8.380 nan 0.000 0.529 46 P HA -0.066 nan 4.420 nan 0.000 0.218 46 P C 0.436 177.734 177.300 -0.004 0.000 1.149 46 P CA 0.535 63.637 63.100 0.004 0.000 0.817 46 P CB 0.201 31.902 31.700 0.001 0.000 0.785 47 S N 0.187 115.879 115.700 -0.014 0.000 2.563 47 S HA 0.008 4.478 4.470 0.000 0.000 0.284 47 S C 1.591 176.181 174.600 -0.016 0.000 1.331 47 S CA -0.371 57.809 58.200 -0.033 0.000 1.047 47 S CB 0.447 63.601 63.200 -0.077 0.000 0.859 47 S HN 0.184 nan 8.310 nan 0.000 0.514 48 R N 1.830 122.318 120.500 -0.019 0.000 2.173 48 R HA 0.111 4.451 4.340 0.000 0.000 0.208 48 R C 1.528 177.829 176.300 0.002 0.000 1.035 48 R CA 1.121 57.219 56.100 -0.003 0.000 1.004 48 R CB -0.290 30.009 30.300 -0.002 0.000 0.917 48 R HN 0.591 nan 8.270 nan 0.000 0.462 49 S N 0.757 116.445 115.700 -0.021 0.000 2.613 49 S HA 0.255 4.725 4.470 0.000 0.000 0.235 49 S C 0.797 175.379 174.600 -0.032 0.000 1.073 49 S CA -0.565 57.627 58.200 -0.012 0.000 0.899 49 S CB 0.088 63.276 63.200 -0.018 0.000 0.818 49 S HN 0.078 nan 8.310 nan 0.000 0.484 50 L N 3.136 124.275 121.223 -0.139 0.000 2.462 50 L HA 0.282 4.622 4.340 0.000 0.000 0.283 50 L C -0.128 176.705 176.870 -0.062 0.000 1.166 50 L CA 0.016 54.653 54.840 -0.339 0.000 0.964 50 L CB -0.360 41.274 42.059 -0.709 0.000 1.294 50 L HN 0.297 nan 8.230 nan 0.000 0.449 51 Q N 2.275 122.196 119.800 0.202 0.000 2.230 51 Q HA 0.223 4.563 4.340 0.000 0.000 0.248 51 Q C 0.281 176.597 176.000 0.527 0.000 0.915 51 Q CA -0.377 55.605 55.803 0.299 0.000 0.900 51 Q CB 1.776 30.660 28.738 0.242 0.000 1.229 51 Q HN 0.415 nan 8.270 nan 0.000 0.439 52 K N 1.122 121.737 120.400 0.359 0.000 2.358 52 K HA 0.298 4.618 4.320 0.000 0.000 0.200 52 K C -0.164 176.489 176.600 0.087 0.000 1.030 52 K CA 0.247 56.684 56.287 0.250 0.000 1.097 52 K CB 0.696 33.227 32.500 0.051 0.000 0.862 52 K HN 0.435 nan 8.250 nan 0.000 0.534 53 I N 0.339 121.001 120.570 0.152 0.000 2.498 53 I HA 0.210 4.380 4.170 0.000 0.000 0.290 53 I C -0.687 175.545 176.117 0.192 0.000 1.032 53 I CA -0.638 60.702 61.300 0.067 0.000 1.073 53 I CB 2.203 40.223 38.000 0.034 0.000 1.251 53 I HN -0.136 nan 8.210 nan 0.000 0.426 54 S N 4.044 119.819 115.700 0.126 0.000 2.638 54 S HA 0.383 4.853 4.470 0.000 0.000 0.274 54 S C -1.167 173.116 174.600 -0.529 0.000 1.157 54 S CA -0.655 57.490 58.200 -0.092 0.000 0.826 54 S CB 1.846 65.027 63.200 -0.032 0.000 1.139 54 S HN 0.664 nan 8.310 nan 0.000 0.474 55 E N 1.238 120.847 120.200 -0.985 0.000 2.373 55 E HA 0.387 4.737 4.350 0.000 0.000 0.263 55 E C -0.009 176.431 176.600 -0.267 0.000 1.073 55 E CA -0.230 55.643 56.400 -0.877 0.000 0.894 55 E CB 0.675 29.849 29.700 -0.877 0.000 1.008 55 E HN 0.614 nan 8.360 nan 0.000 0.420 56 L N 2.612 123.797 121.223 -0.063 0.000 2.670 56 L HA 0.285 4.625 4.340 0.000 0.000 0.177 56 L C 0.004 176.990 176.870 0.194 0.000 1.181 56 L CA -0.154 54.738 54.840 0.087 0.000 0.856 56 L CB 0.257 42.431 42.059 0.192 0.000 1.205 56 L HN 0.546 nan 8.230 nan 0.000 0.506 57 Y N -0.294 120.036 120.300 0.050 0.000 2.705 57 Y HA 0.187 4.737 4.550 0.000 0.000 0.332 57 Y C 0.594 176.535 175.900 0.068 0.000 1.157 57 Y CA -1.128 57.005 58.100 0.054 0.000 1.091 57 Y CB 0.968 39.472 38.460 0.075 0.000 1.301 57 Y HN 0.051 nan 8.280 nan 0.000 0.488 58 D N 0.360 120.598 120.400 -0.270 0.000 2.600 58 D HA -0.255 4.385 4.640 0.000 0.000 0.194 58 D C 1.051 177.378 176.300 0.046 0.000 1.040 58 D CA 2.172 56.078 54.000 -0.158 0.000 0.871 58 D CB 0.121 40.790 40.800 -0.218 0.000 0.973 58 D HN 0.402 nan 8.370 nan 0.000 0.470 59 R N -0.630 119.954 120.500 0.139 0.000 2.543 59 R HA 0.319 4.660 4.340 0.000 0.000 0.323 59 R C -0.076 176.382 176.300 0.263 0.000 1.002 59 R CA -0.158 56.061 56.100 0.198 0.000 1.106 59 R CB 0.595 31.023 30.300 0.213 0.000 1.280 59 R HN 0.139 nan 8.270 nan 0.000 0.549 60 V N -0.054 120.026 119.914 0.277 0.000 2.715 60 V HA 0.879 4.999 4.120 0.000 0.000 0.310 60 V C -0.567 175.706 176.094 0.299 0.000 1.054 60 V CA -0.670 61.812 62.300 0.302 0.000 0.928 60 V CB 2.011 34.009 31.823 0.291 0.000 1.007 60 V HN 0.344 nan 8.190 nan 0.000 0.437 61 G N 3.768 112.784 108.800 0.360 0.000 2.574 61 G HA2 0.677 4.637 3.960 0.000 0.000 0.299 61 G HA3 0.677 4.637 3.960 0.000 0.000 0.299 61 G C -1.995 173.042 174.900 0.229 0.000 1.298 61 G CA -0.626 44.663 45.100 0.315 0.000 0.952 61 G HN 0.751 nan 8.290 nan 0.000 0.477 62 F N 1.092 120.944 119.950 -0.162 0.000 2.520 62 F HA 0.796 5.323 4.527 0.000 0.000 0.322 62 F C -0.136 175.417 175.800 -0.412 0.000 1.103 62 F CA -0.645 57.248 58.000 -0.179 0.000 0.926 62 F CB 2.148 41.093 39.000 -0.091 0.000 1.154 62 F HN 0.783 nan 8.300 nan 0.000 0.453 63 A N 4.106 126.311 122.820 -1.025 0.000 2.547 63 A HA 0.924 5.244 4.320 0.000 0.000 0.297 63 A C -1.862 175.156 177.584 -0.944 0.000 1.056 63 A CA -0.128 51.413 52.037 -0.827 0.000 0.688 63 A CB 1.158 19.830 19.000 -0.547 0.000 1.282 63 A HN 1.644 nan 8.150 nan 0.000 0.400 64 A N 0.458 122.775 122.820 -0.838 0.000 2.549 64 A HA 0.961 5.281 4.320 0.000 0.000 0.297 64 A C -0.404 176.710 177.584 -0.783 0.000 1.061 64 A CA 0.064 51.612 52.037 -0.816 0.000 0.690 64 A CB 1.293 19.738 19.000 -0.924 0.000 1.287 64 A HN 2.544 nan 8.150 nan 0.000 0.402 65 A N 0.320 122.869 122.820 -0.451 0.000 2.355 65 A HA 1.017 5.337 4.320 0.000 0.000 0.324 65 A C 0.511 178.071 177.584 -0.039 0.000 1.117 65 A CA 0.237 52.129 52.037 -0.241 0.000 0.785 65 A CB 1.145 20.088 19.000 -0.094 0.000 1.254 65 A HN 2.883 nan 8.150 nan 0.000 0.453 66 G N 0.434 109.335 108.800 0.168 0.000 2.270 66 G HA2 0.104 4.064 3.960 0.000 0.000 0.268 66 G HA3 0.104 4.064 3.960 0.000 0.000 0.268 66 G C -0.511 174.620 174.900 0.385 0.000 1.312 66 G CA -0.357 44.897 45.100 0.257 0.000 1.050 66 G HN 0.874 nan 8.290 nan 0.000 0.474 67 K N 0.547 121.074 120.400 0.213 0.000 2.382 67 K HA 0.311 4.631 4.320 0.000 0.000 0.286 67 K C 1.297 177.829 176.600 -0.114 0.000 1.062 67 K CA -0.098 56.230 56.287 0.068 0.000 1.000 67 K CB -0.023 32.452 32.500 -0.041 0.000 0.954 67 K HN 0.450 nan 8.250 nan 0.000 0.470 68 F N 5.651 125.387 119.950 -0.357 0.000 2.025 68 F HA -0.382 4.145 4.527 0.000 0.000 0.297 68 F C 2.136 177.411 175.800 -0.875 0.000 1.132 68 F CA 2.530 59.931 58.000 -0.997 0.000 1.191 68 F CB -0.321 38.391 39.000 -0.481 0.000 0.963 68 F HN 0.808 nan 8.300 nan 0.000 0.481 69 N N 0.541 119.013 118.700 -0.380 0.000 2.247 69 N HA -0.260 4.480 4.740 0.000 0.000 0.189 69 N C 1.403 176.641 175.510 -0.454 0.000 1.009 69 N CA 2.168 55.001 53.050 -0.362 0.000 0.872 69 N CB -0.831 37.571 38.487 -0.142 0.000 0.980 69 N HN 0.613 nan 8.380 nan 0.000 0.436 70 E N -0.114 119.780 120.200 -0.510 0.000 2.021 70 E HA -0.071 4.279 4.350 0.000 0.000 0.189 70 E C 1.939 178.373 176.600 -0.277 0.000 0.980 70 E CA 1.271 57.328 56.400 -0.573 0.000 0.803 70 E CB -0.363 28.820 29.700 -0.862 0.000 0.766 70 E HN 0.567 nan 8.360 nan 0.000 0.449 71 F N 1.639 121.481 119.950 -0.181 0.000 2.234 71 F HA -0.051 4.476 4.527 0.000 0.000 0.299 71 F C 1.754 177.475 175.800 -0.132 0.000 1.087 71 F CA 1.190 59.166 58.000 -0.041 0.000 1.340 71 F CB -0.727 38.300 39.000 0.045 0.000 1.031 71 F HN -0.096 nan 8.300 nan 0.000 0.500 72 D N 0.609 120.627 120.400 -0.637 0.000 2.178 72 D HA -0.235 4.405 4.640 0.000 0.000 0.201 72 D C 2.066 178.185 176.300 -0.302 0.000 0.980 72 D CA 1.359 55.002 54.000 -0.595 0.000 0.842 72 D CB -0.511 39.572 40.800 -1.194 0.000 0.948 72 D HN 0.290 nan 8.370 nan 0.000 0.472 73 N N 0.148 118.717 118.700 -0.219 0.000 2.039 73 N HA -0.133 4.607 4.740 0.000 0.000 0.193 73 N C 2.105 177.635 175.510 0.033 0.000 1.044 73 N CA 1.023 54.040 53.050 -0.054 0.000 0.847 73 N CB -0.376 38.129 38.487 0.031 0.000 1.030 73 N HN 0.286 nan 8.380 nan 0.000 0.422 74 L N 0.984 122.286 121.223 0.132 0.000 2.042 74 L HA -0.166 4.174 4.340 0.000 0.000 0.210 74 L C 2.844 179.800 176.870 0.143 0.000 1.076 74 L CA 1.133 56.113 54.840 0.234 0.000 0.749 74 L CB -0.521 41.685 42.059 0.244 0.000 0.893 74 L HN 0.270 nan 8.230 nan 0.000 0.432 75 R N 0.528 120.888 120.500 -0.233 0.000 2.112 75 R HA -0.223 4.117 4.340 0.000 0.000 0.242 75 R C 2.500 178.624 176.300 -0.294 0.000 1.137 75 R CA 1.910 57.554 56.100 -0.759 0.000 0.944 75 R CB -0.166 29.543 30.300 -0.986 0.000 0.857 75 R HN 0.302 nan 8.270 nan 0.000 0.435 76 R N -0.728 119.671 120.500 -0.168 0.000 2.083 76 R HA -0.099 4.241 4.340 0.000 0.000 0.237 76 R C 2.438 178.729 176.300 -0.015 0.000 1.137 76 R CA 1.361 57.412 56.100 -0.081 0.000 0.951 76 R CB -0.659 29.604 30.300 -0.060 0.000 0.851 76 R HN 0.452 nan 8.270 nan 0.000 0.434 77 G N 0.407 109.225 108.800 0.030 0.000 2.476 77 G HA2 -0.283 3.677 3.960 0.000 0.000 0.218 77 G HA3 -0.283 3.677 3.960 0.000 0.000 0.218 77 G C 1.517 176.445 174.900 0.046 0.000 1.164 77 G CA 1.065 46.199 45.100 0.056 0.000 0.768 77 G HN 0.476 nan 8.290 nan 0.000 0.560 78 G N 1.065 109.901 108.800 0.059 0.000 2.459 78 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 78 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 78 G C 1.801 176.751 174.900 0.083 0.000 1.183 78 G CA 0.924 46.028 45.100 0.008 0.000 0.776 78 G HN 0.441 nan 8.290 nan 0.000 0.552 79 I N 0.001 120.598 120.570 0.046 0.000 2.208 79 I HA -0.219 3.951 4.170 0.000 0.000 0.245 79 I C 3.043 179.194 176.117 0.057 0.000 1.097 79 I CA 1.102 62.431 61.300 0.049 0.000 1.363 79 I CB -0.183 37.814 38.000 -0.006 0.000 1.051 79 I HN 0.155 nan 8.210 nan 0.000 0.413 80 Q N 0.372 120.200 119.800 0.046 0.000 2.020 80 Q HA -0.239 4.101 4.340 0.000 0.000 0.202 80 Q C 2.190 178.215 176.000 0.042 0.000 0.982 80 Q CA 1.982 57.807 55.803 0.036 0.000 0.838 80 Q CB -0.580 28.180 28.738 0.037 0.000 0.899 80 Q HN 0.474 nan 8.270 nan 0.000 0.423 81 F N 0.836 120.743 119.950 -0.072 0.000 2.043 81 F HA -0.276 4.251 4.527 0.000 0.000 0.297 81 F C 2.124 177.862 175.800 -0.103 0.000 1.121 81 F CA 2.025 59.970 58.000 -0.092 0.000 1.199 81 F CB -0.585 38.328 39.000 -0.144 0.000 0.968 81 F HN 0.101 nan 8.300 nan 0.000 0.478 82 A N 0.218 123.033 122.820 -0.007 0.000 1.851 82 A HA -0.255 4.065 4.320 0.000 0.000 0.216 82 A C 2.132 179.503 177.584 -0.355 0.000 1.195 82 A CA 2.140 54.048 52.037 -0.215 0.000 0.622 82 A CB -1.331 17.651 19.000 -0.030 0.000 0.831 82 A HN 0.556 nan 8.150 nan 0.000 0.444 83 D N -0.898 119.455 120.400 -0.078 0.000 2.149 83 D HA -0.116 4.524 4.640 0.000 0.000 0.198 83 D C 1.993 178.272 176.300 -0.035 0.000 0.990 83 D CA 1.940 55.968 54.000 0.046 0.000 0.839 83 D CB -0.293 40.557 40.800 0.083 0.000 0.948 83 D HN 0.467 nan 8.370 nan 0.000 0.460 84 T N 1.005 115.488 114.554 -0.119 0.000 2.701 84 T HA -0.102 4.248 4.350 0.000 0.000 0.263 84 T C 2.008 176.617 174.700 -0.152 0.000 1.040 84 T CA 0.485 62.518 62.100 -0.110 0.000 1.147 84 T CB 0.032 68.816 68.868 -0.139 0.000 0.865 84 T HN 0.037 nan 8.240 nan 0.000 0.426 85 R N 0.699 120.996 120.500 -0.338 0.000 2.112 85 R HA -0.115 4.225 4.340 0.000 0.000 0.242 85 R C 2.793 179.034 176.300 -0.099 0.000 1.137 85 R CA 1.905 57.839 56.100 -0.276 0.000 0.944 85 R CB -1.257 28.711 30.300 -0.553 0.000 0.857 85 R HN 0.519 nan 8.270 nan 0.000 0.435 86 G N -0.544 108.139 108.800 -0.196 0.000 2.469 86 G HA2 -0.329 3.631 3.960 0.000 0.000 0.219 86 G HA3 -0.329 3.631 3.960 0.000 0.000 0.219 86 G C 1.401 176.346 174.900 0.074 0.000 1.150 86 G CA 0.965 46.034 45.100 -0.051 0.000 0.763 86 G HN 0.442 nan 8.290 nan 0.000 0.561 87 Y N 1.863 122.126 120.300 -0.062 0.000 2.263 87 Y HA 0.205 4.755 4.550 0.000 0.000 0.292 87 Y C 2.854 178.666 175.900 -0.148 0.000 1.130 87 Y CA 0.882 58.942 58.100 -0.067 0.000 1.179 87 Y CB -0.300 38.120 38.460 -0.066 0.000 0.998 87 Y HN 0.246 nan 8.280 nan 0.000 0.532 88 A N -0.734 121.924 122.820 -0.270 0.000 1.902 88 A HA -0.103 4.217 4.320 0.000 0.000 0.217 88 A C 1.226 178.356 177.584 -0.757 0.000 1.181 88 A CA 1.924 53.595 52.037 -0.611 0.000 0.623 88 A CB -0.793 17.720 19.000 -0.811 0.000 0.818 88 A HN 0.556 nan 8.150 nan 0.000 0.443 89 Y N -1.866 118.355 120.300 -0.131 0.000 2.845 89 Y HA 0.507 5.057 4.550 0.000 0.000 0.144 89 Y C 0.428 176.282 175.900 -0.075 0.000 0.890 89 Y CA -0.200 57.841 58.100 -0.098 0.000 1.725 89 Y CB -0.115 38.298 38.460 -0.078 0.000 1.172 89 Y HN 0.263 nan 8.280 nan 0.000 0.385 90 D N -1.833 118.670 120.400 0.173 0.000 2.596 90 D HA 0.344 4.984 4.640 0.000 0.000 0.234 90 D C 0.382 176.771 176.300 0.149 0.000 1.181 90 D CA -0.540 53.528 54.000 0.113 0.000 0.856 90 D CB 1.428 42.287 40.800 0.097 0.000 1.498 90 D HN 0.097 nan 8.370 nan 0.000 0.446 91 R N 0.717 121.335 120.500 0.197 0.000 2.119 91 R HA -0.192 4.148 4.340 0.000 0.000 0.246 91 R C 1.520 178.006 176.300 0.310 0.000 1.146 91 R CA 1.154 57.466 56.100 0.354 0.000 0.962 91 R CB -0.213 30.241 30.300 0.257 0.000 0.863 91 R HN 0.269 nan 8.270 nan 0.000 0.442 92 R N 0.891 121.521 120.500 0.217 0.000 2.328 92 R HA -0.051 4.289 4.340 0.000 0.000 0.207 92 R C 0.795 177.220 176.300 0.208 0.000 1.056 92 R CA 0.951 57.209 56.100 0.262 0.000 1.016 92 R CB 0.016 30.462 30.300 0.244 0.000 0.872 92 R HN 0.268 nan 8.270 nan 0.000 0.471 93 D N -0.670 119.806 120.400 0.126 0.000 2.340 93 D HA 0.033 4.673 4.640 0.000 0.000 0.217 93 D C -0.439 175.867 176.300 0.009 0.000 1.081 93 D CA 0.221 54.246 54.000 0.042 0.000 0.842 93 D CB 0.654 41.448 40.800 -0.009 0.000 0.934 93 D HN -0.049 nan 8.370 nan 0.000 0.511 94 V N 1.347 121.281 119.914 0.034 0.000 2.481 94 V HA 0.192 4.312 4.120 0.000 0.000 0.286 94 V C 1.445 177.601 176.094 0.103 0.000 1.042 94 V CA -0.127 62.163 62.300 -0.016 0.000 0.928 94 V CB 1.636 33.308 31.823 -0.252 0.000 0.986 94 V HN 0.118 nan 8.190 nan 0.000 0.462 95 T N -0.576 114.035 114.554 0.095 0.000 2.954 95 T HA 0.306 4.656 4.350 0.000 0.000 0.252 95 T C 1.522 176.300 174.700 0.129 0.000 0.983 95 T CA 1.140 63.308 62.100 0.113 0.000 0.941 95 T CB 0.589 69.493 68.868 0.060 0.000 1.141 95 T HN 1.524 nan 8.240 nan 0.000 0.500 96 G N 2.261 111.124 108.800 0.106 0.000 2.412 96 G HA2 -0.407 3.553 3.960 0.000 0.000 0.252 96 G HA3 -0.407 3.553 3.960 0.000 0.000 0.252 96 G C 1.267 176.130 174.900 -0.062 0.000 1.038 96 G CA 0.777 45.940 45.100 0.106 0.000 0.628 96 G HN 0.629 nan 8.290 nan 0.000 0.531 97 R N 0.801 121.230 120.500 -0.118 0.000 2.075 97 R HA -0.012 4.328 4.340 0.000 0.000 0.232 97 R C 2.528 178.647 176.300 -0.301 0.000 1.126 97 R CA 2.333 58.174 56.100 -0.433 0.000 0.963 97 R CB -0.528 29.669 30.300 -0.171 0.000 0.858 97 R HN 0.675 nan 8.270 nan 0.000 0.435 98 Q N 0.104 119.827 119.800 -0.129 0.000 2.030 98 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 98 Q C 2.264 178.133 176.000 -0.220 0.000 0.986 98 Q CA 1.845 57.592 55.803 -0.093 0.000 0.843 98 Q CB -0.131 28.653 28.738 0.076 0.000 0.904 98 Q HN 0.218 nan 8.270 nan 0.000 0.420 99 L N 0.010 121.126 121.223 -0.178 0.000 2.083 99 L HA -0.184 4.156 4.340 0.000 0.000 0.209 99 L C 2.317 179.027 176.870 -0.266 0.000 1.083 99 L CA 1.447 56.098 54.840 -0.315 0.000 0.752 99 L CB -0.622 41.382 42.059 -0.092 0.000 0.899 99 L HN 0.193 nan 8.230 nan 0.000 0.433 100 A N -0.238 122.479 122.820 -0.172 0.000 1.902 100 A HA -0.225 4.095 4.320 0.000 0.000 0.217 100 A C 2.177 179.673 177.584 -0.146 0.000 1.181 100 A CA 1.888 53.850 52.037 -0.124 0.000 0.623 100 A CB -0.602 18.160 19.000 -0.396 0.000 0.818 100 A HN 0.465 nan 8.150 nan 0.000 0.443 101 N N 0.312 118.874 118.700 -0.230 0.000 2.025 101 N HA -0.153 4.587 4.740 0.000 0.000 0.194 101 N C 1.834 177.213 175.510 -0.218 0.000 1.044 101 N CA 1.857 54.789 53.050 -0.195 0.000 0.851 101 N CB -0.809 37.565 38.487 -0.190 0.000 1.036 101 N HN 0.244 nan 8.380 nan 0.000 0.422 102 V N 1.019 120.706 119.914 -0.379 0.000 2.282 102 V HA -0.264 3.856 4.120 0.000 0.000 0.249 102 V C 2.034 177.943 176.094 -0.308 0.000 1.057 102 V CA 1.612 63.615 62.300 -0.494 0.000 1.032 102 V CB -0.827 30.394 31.823 -1.003 0.000 0.645 102 V HN 0.237 nan 8.190 nan 0.000 0.447 103 Y N 0.515 120.706 120.300 -0.182 0.000 2.200 103 Y HA -0.084 4.466 4.550 0.000 0.000 0.290 103 Y C 2.529 178.379 175.900 -0.084 0.000 1.137 103 Y CA 0.841 58.886 58.100 -0.091 0.000 1.163 103 Y CB -1.233 37.211 38.460 -0.026 0.000 0.988 103 Y HN 0.185 nan 8.280 nan 0.000 0.518 104 A N -0.382 122.469 122.820 0.051 0.000 1.908 104 A HA -0.288 4.032 4.320 0.000 0.000 0.218 104 A C 2.164 179.727 177.584 -0.035 0.000 1.181 104 A CA 1.975 54.004 52.037 -0.014 0.000 0.627 104 A CB -0.765 18.205 19.000 -0.049 0.000 0.818 104 A HN 0.398 nan 8.150 nan 0.000 0.445 105 Q N -0.504 119.262 119.800 -0.058 0.000 2.030 105 Q HA -0.125 4.215 4.340 0.000 0.000 0.204 105 Q C 2.217 178.192 176.000 -0.042 0.000 0.986 105 Q CA 2.667 58.433 55.803 -0.061 0.000 0.843 105 Q CB -0.837 27.845 28.738 -0.093 0.000 0.904 105 Q HN 0.642 nan 8.270 nan 0.000 0.420 106 T N 0.621 115.152 114.554 -0.038 0.000 2.674 106 T HA -0.124 4.226 4.350 0.000 0.000 0.265 106 T C 1.787 176.461 174.700 -0.043 0.000 1.039 106 T CA 1.396 63.475 62.100 -0.035 0.000 1.150 106 T CB -0.406 68.461 68.868 -0.003 0.000 0.864 106 T HN 0.193 nan 8.240 nan 0.000 0.427 107 L N 0.732 121.951 121.223 -0.007 0.000 2.131 107 L HA -0.030 4.310 4.340 0.000 0.000 0.210 107 L C 2.932 179.819 176.870 0.029 0.000 1.092 107 L CA 1.168 56.007 54.840 -0.001 0.000 0.759 107 L CB -0.921 41.160 42.059 0.038 0.000 0.903 107 L HN 0.386 nan 8.230 nan 0.000 0.435 108 G N -0.684 108.117 108.800 0.002 0.000 2.459 108 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 108 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 108 G C 1.545 176.487 174.900 0.070 0.000 1.183 108 G CA 1.330 46.440 45.100 0.017 0.000 0.776 108 G HN 0.291 nan 8.290 nan 0.000 0.552 109 T N 1.379 115.948 114.554 0.026 0.000 2.684 109 T HA -0.085 4.265 4.350 0.000 0.000 0.267 109 T C 2.385 177.102 174.700 0.028 0.000 1.036 109 T CA 1.119 63.231 62.100 0.021 0.000 1.148 109 T CB -0.205 68.656 68.868 -0.011 0.000 0.863 109 T HN 0.223 nan 8.240 nan 0.000 0.436 110 I N 0.258 120.823 120.570 -0.008 0.000 2.151 110 I HA -0.184 3.986 4.170 0.000 0.000 0.243 110 I C 2.082 178.245 176.117 0.076 0.000 1.080 110 I CA 1.419 62.696 61.300 -0.038 0.000 1.339 110 I CB -0.360 37.496 38.000 -0.241 0.000 1.039 110 I HN 0.146 nan 8.210 nan 0.000 0.409 111 F N 1.173 121.124 119.950 0.001 0.000 2.373 111 F HA -0.223 4.304 4.527 0.000 0.000 0.300 111 F C 2.096 177.920 175.800 0.040 0.000 1.080 111 F CA 1.677 59.709 58.000 0.055 0.000 1.417 111 F CB -0.153 38.892 39.000 0.075 0.000 1.070 111 F HN 0.037 nan 8.300 nan 0.000 0.546 112 T N -2.084 112.524 114.554 0.089 0.000 3.151 112 T HA 0.038 4.388 4.350 0.000 0.000 0.239 112 T C 1.494 176.187 174.700 -0.012 0.000 0.979 112 T CA 0.473 62.589 62.100 0.026 0.000 1.194 112 T CB -0.083 68.827 68.868 0.070 0.000 0.982 112 T HN -0.052 nan 8.240 nan 0.000 0.428 113 E N 1.343 121.545 120.200 0.002 0.000 2.051 113 E HA 0.099 4.449 4.350 0.000 0.000 0.189 113 E C 0.849 177.443 176.600 -0.010 0.000 0.979 113 E CA 0.622 57.019 56.400 -0.005 0.000 0.803 113 E CB -0.041 29.657 29.700 -0.003 0.000 0.761 113 E HN 0.381 nan 8.360 nan 0.000 0.451 114 Q N 0.008 119.803 119.800 -0.008 0.000 2.395 114 Q HA 0.129 4.469 4.340 0.000 0.000 0.271 114 Q C 1.010 177.007 176.000 -0.004 0.000 1.026 114 Q CA 0.475 56.282 55.803 0.006 0.000 0.900 114 Q CB 1.060 29.816 28.738 0.030 0.000 1.266 114 Q HN 0.204 nan 8.270 nan 0.000 0.430 115 A N 3.414 126.237 122.820 0.006 0.000 1.851 115 A HA -0.147 4.173 4.320 0.000 0.000 0.216 115 A C 1.000 178.575 177.584 -0.016 0.000 1.195 115 A CA 1.518 53.550 52.037 -0.008 0.000 0.622 115 A CB 0.013 19.014 19.000 0.002 0.000 0.831 115 A HN 0.555 nan 8.150 nan 0.000 0.444 116 K N 0.772 121.181 120.400 0.016 0.000 2.274 116 K HA 0.363 4.683 4.320 0.000 0.000 0.262 116 K C -3.066 173.582 176.600 0.079 0.000 0.961 116 K CA -2.386 53.914 56.287 0.020 0.000 0.833 116 K CB 1.491 34.006 32.500 0.025 0.000 1.102 116 K HN 0.111 nan 8.250 nan 0.000 0.436 117 P HA 0.038 nan 4.420 nan 0.000 0.272 117 P C -0.624 176.865 177.300 0.314 0.000 1.223 117 P CA -0.240 62.966 63.100 0.176 0.000 0.784 117 P CB 0.269 32.047 31.700 0.131 0.000 0.923 118 Y N 0.725 121.117 120.300 0.153 0.000 2.526 118 Y HA 0.004 4.554 4.550 0.000 0.000 0.330 118 Y C 1.347 177.331 175.900 0.140 0.000 1.156 118 Y CA 0.212 58.392 58.100 0.132 0.000 1.419 118 Y CB -0.123 38.423 38.460 0.142 0.000 1.250 118 Y HN 0.386 nan 8.280 nan 0.000 0.540 119 E N 3.454 123.733 120.200 0.132 0.000 2.028 119 E HA 0.362 4.712 4.350 0.000 0.000 0.275 119 E C -0.849 175.829 176.600 0.130 0.000 1.171 119 E CA -0.328 56.125 56.400 0.089 0.000 1.186 119 E CB 0.059 29.775 29.700 0.027 0.000 1.256 119 E HN 0.403 nan 8.360 nan 0.000 0.474 120 V N -1.467 118.568 119.914 0.201 0.000 3.159 120 V HA 0.625 4.745 4.120 0.000 0.000 0.308 120 V C -0.854 175.339 176.094 0.164 0.000 1.190 120 V CA -1.092 61.326 62.300 0.196 0.000 1.037 120 V CB 2.427 34.402 31.823 0.253 0.000 1.060 120 V HN 0.294 nan 8.190 nan 0.000 0.437 121 E N 0.851 121.087 120.200 0.061 0.000 2.291 121 E HA 0.680 5.030 4.350 0.000 0.000 0.276 121 E C -2.168 174.362 176.600 -0.117 0.000 0.896 121 E CA -0.629 55.778 56.400 0.012 0.000 0.774 121 E CB 2.176 31.898 29.700 0.036 0.000 1.227 121 E HN 0.735 nan 8.360 nan 0.000 0.413 122 L N 2.658 123.795 121.223 -0.143 0.000 2.322 122 L HA 0.628 4.968 4.340 0.000 0.000 0.269 122 L C -1.010 175.734 176.870 -0.211 0.000 1.012 122 L CA -0.661 54.005 54.840 -0.290 0.000 0.815 122 L CB 1.960 43.814 42.059 -0.342 0.000 1.295 122 L HN 0.695 nan 8.230 nan 0.000 0.438 123 C N 2.223 121.349 119.300 -0.291 0.000 2.446 123 C HA 0.781 5.241 4.460 0.000 0.000 0.329 123 C C -0.909 174.064 174.990 -0.029 0.000 1.166 123 C CA -0.547 58.420 59.018 -0.084 0.000 1.341 123 C CB 0.682 28.426 27.740 0.007 0.000 1.970 123 C HN 0.487 nan 8.230 nan 0.000 0.452 124 V N 5.430 125.437 119.914 0.156 0.000 2.398 124 V HA 0.838 4.958 4.120 0.000 0.000 0.286 124 V C 0.442 176.757 176.094 0.367 0.000 1.026 124 V CA -0.153 62.313 62.300 0.277 0.000 0.868 124 V CB 1.347 33.356 31.823 0.309 0.000 0.982 124 V HN 1.107 nan 8.190 nan 0.000 0.443 125 A N 3.929 126.992 122.820 0.405 0.000 2.356 125 A HA 0.807 5.127 4.320 0.000 0.000 0.310 125 A C -0.638 177.150 177.584 0.341 0.000 1.075 125 A CA -0.573 51.685 52.037 0.368 0.000 0.746 125 A CB 1.479 20.731 19.000 0.420 0.000 1.221 125 A HN 0.782 nan 8.150 nan 0.000 0.443 126 E N 0.938 121.298 120.200 0.266 0.000 2.256 126 E HA 0.615 4.965 4.350 0.000 0.000 0.267 126 E C -1.943 174.764 176.600 0.179 0.000 0.892 126 E CA -0.588 55.960 56.400 0.246 0.000 0.775 126 E CB 2.383 32.237 29.700 0.257 0.000 1.207 126 E HN 0.544 nan 8.360 nan 0.000 0.420 127 V N 2.970 122.996 119.914 0.186 0.000 2.567 127 V HA 0.526 4.646 4.120 0.000 0.000 0.298 127 V C -0.491 175.703 176.094 0.167 0.000 1.047 127 V CA -0.215 62.167 62.300 0.136 0.000 0.880 127 V CB 1.250 33.138 31.823 0.109 0.000 1.009 127 V HN 0.937 nan 8.190 nan 0.000 0.429 128 A N 5.641 128.538 122.820 0.130 0.000 2.627 128 A HA -0.037 4.283 4.320 0.000 0.000 0.227 128 A C 0.451 178.191 177.584 0.261 0.000 1.068 128 A CA 0.863 52.987 52.037 0.145 0.000 0.825 128 A CB -0.480 18.556 19.000 0.060 0.000 0.938 128 A HN 1.024 nan 8.150 nan 0.000 0.488 129 H N 0.124 119.247 119.070 0.088 0.000 2.895 129 H HA 0.018 4.574 4.556 0.000 0.000 0.371 129 H C 1.079 176.485 175.328 0.131 0.000 1.219 129 H CA 0.328 56.445 56.048 0.116 0.000 1.431 129 H CB 0.196 30.021 29.762 0.105 0.000 1.414 129 H HN 0.813 nan 8.280 nan 0.000 0.617 130 Y N 1.842 122.226 120.300 0.140 0.000 1.885 130 Y HA -0.322 4.228 4.550 0.000 0.000 0.233 130 Y C 2.371 178.312 175.900 0.069 0.000 1.104 130 Y CA 2.135 60.282 58.100 0.077 0.000 1.045 130 Y CB -1.018 37.471 38.460 0.049 0.000 0.906 130 Y HN 0.752 nan 8.280 nan 0.000 0.508 131 G N -0.054 108.596 108.800 -0.249 0.000 2.446 131 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 131 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 131 G C 0.632 175.438 174.900 -0.156 0.000 1.168 131 G CA 0.552 45.446 45.100 -0.343 0.000 0.771 131 G HN 0.559 nan 8.290 nan 0.000 0.551 132 E N 0.880 121.055 120.200 -0.041 0.000 2.565 132 E HA 0.115 4.465 4.350 0.000 0.000 0.268 132 E C -0.397 176.185 176.600 -0.031 0.000 1.000 132 E CA 0.578 56.965 56.400 -0.022 0.000 0.964 132 E CB 0.266 29.971 29.700 0.009 0.000 0.955 132 E HN 0.264 nan 8.360 nan 0.000 0.459 133 T N 2.074 116.608 114.554 -0.033 0.000 2.847 133 T HA 0.580 4.930 4.350 0.000 0.000 0.291 133 T C -0.696 173.991 174.700 -0.023 0.000 0.998 133 T CA -1.050 61.032 62.100 -0.029 0.000 0.967 133 T CB 1.573 70.418 68.868 -0.038 0.000 0.954 133 T HN 0.336 nan 8.240 nan 0.000 0.441 134 K N 1.196 121.587 120.400 -0.015 0.000 2.527 134 K HA 0.462 4.783 4.320 0.000 0.000 0.260 134 K C -0.804 175.790 176.600 -0.010 0.000 0.937 134 K CA -0.876 55.403 56.287 -0.014 0.000 0.826 134 K CB 1.753 34.244 32.500 -0.015 0.000 1.359 134 K HN 0.361 nan 8.250 nan 0.000 0.434 135 R N 3.662 124.153 120.500 -0.014 0.000 2.399 135 R HA 0.154 4.494 4.340 0.000 0.000 0.324 135 R C -2.092 174.199 176.300 -0.015 0.000 1.030 135 R CA -1.320 54.771 56.100 -0.016 0.000 0.984 135 R CB -0.167 30.117 30.300 -0.026 0.000 0.961 135 R HN 0.519 nan 8.270 nan 0.000 0.433 136 P HA -0.093 nan 4.420 nan 0.000 0.263 136 P C -0.524 176.757 177.300 -0.032 0.000 1.168 136 P CA 0.563 63.663 63.100 -0.000 0.000 0.759 136 P CB 0.449 32.147 31.700 -0.003 0.000 0.782 137 E N 2.319 122.504 120.200 -0.025 0.000 2.183 137 E HA 0.534 4.884 4.350 0.000 0.000 0.271 137 E C -1.154 175.349 176.600 -0.161 0.000 0.919 137 E CA -0.654 55.667 56.400 -0.132 0.000 0.781 137 E CB 0.740 30.376 29.700 -0.107 0.000 1.140 137 E HN 0.312 nan 8.360 nan 0.000 0.402 138 L N 4.508 125.527 121.223 -0.340 0.000 2.381 138 L HA 0.479 4.819 4.340 0.000 0.000 0.274 138 L C -1.312 175.305 176.870 -0.422 0.000 0.988 138 L CA -0.916 53.784 54.840 -0.234 0.000 0.824 138 L CB 1.153 43.128 42.059 -0.141 0.000 1.263 138 L HN 0.630 nan 8.230 nan 0.000 0.410 139 Y N 1.886 122.201 120.300 0.026 0.000 2.376 139 Y HA 0.537 5.087 4.550 0.000 0.000 0.340 139 Y C -0.051 175.847 175.900 -0.004 0.000 0.965 139 Y CA -0.654 57.450 58.100 0.007 0.000 1.078 139 Y CB 2.243 40.721 38.460 0.030 0.000 1.193 139 Y HN 0.455 nan 8.280 nan 0.000 0.452 140 R N 3.606 124.176 120.500 0.117 0.000 2.343 140 R HA 0.677 5.017 4.340 0.000 0.000 0.320 140 R C -1.871 174.444 176.300 0.025 0.000 0.956 140 R CA -0.687 55.437 56.100 0.041 0.000 0.836 140 R CB 0.678 30.976 30.300 -0.004 0.000 1.151 140 R HN 0.713 nan 8.270 nan 0.000 0.450 141 I N 3.763 124.331 120.570 -0.002 0.000 2.362 141 I HA 0.235 4.405 4.170 0.000 0.000 0.289 141 I C 0.686 176.769 176.117 -0.057 0.000 0.994 141 I CA -0.442 60.843 61.300 -0.025 0.000 1.158 141 I CB 1.950 39.952 38.000 0.004 0.000 1.315 141 I HN 0.634 nan 8.210 nan 0.000 0.451 142 T N 1.533 116.017 114.554 -0.116 0.000 2.824 142 T HA 0.258 4.608 4.350 0.000 0.000 0.277 142 T C 1.265 175.853 174.700 -0.186 0.000 0.975 142 T CA -0.250 61.745 62.100 -0.176 0.000 0.966 142 T CB 0.519 69.170 68.868 -0.362 0.000 1.054 142 T HN 0.596 nan 8.240 nan 0.000 0.533 143 Y N 0.363 120.643 120.300 -0.034 0.000 2.256 143 Y HA -0.044 4.506 4.550 0.000 0.000 0.288 143 Y C 1.929 177.762 175.900 -0.112 0.000 1.155 143 Y CA 1.395 59.507 58.100 0.020 0.000 1.203 143 Y CB -0.929 37.599 38.460 0.112 0.000 0.980 143 Y HN 0.712 nan 8.280 nan 0.000 0.530 144 D N -0.372 119.502 120.400 -0.876 0.000 2.340 144 D HA 0.104 4.744 4.640 0.000 0.000 0.220 144 D C 1.628 177.585 176.300 -0.573 0.000 1.039 144 D CA 0.792 54.075 54.000 -1.196 0.000 0.866 144 D CB 0.054 39.893 40.800 -1.601 0.000 0.913 144 D HN 0.610 nan 8.370 nan 0.000 0.523 145 G N 0.279 108.877 108.800 -0.336 0.000 2.175 145 G HA2 -0.253 3.707 3.960 0.000 0.000 0.244 145 G HA3 -0.253 3.707 3.960 0.000 0.000 0.244 145 G C 0.252 175.046 174.900 -0.177 0.000 0.982 145 G CA 0.148 45.140 45.100 -0.180 0.000 0.641 145 G HN 0.395 nan 8.290 nan 0.000 0.527 146 S N 0.373 115.924 115.700 -0.248 0.000 2.576 146 S HA 0.653 5.123 4.470 0.000 0.000 0.276 146 S C 0.103 174.628 174.600 -0.126 0.000 1.339 146 S CA 0.053 58.141 58.200 -0.186 0.000 1.039 146 S CB 1.703 64.768 63.200 -0.225 0.000 0.902 146 S HN 0.655 nan 8.310 nan 0.000 0.516 147 I N 1.675 122.198 120.570 -0.078 0.000 2.607 147 I HA 0.680 4.850 4.170 0.000 0.000 0.290 147 I C -1.067 175.049 176.117 -0.001 0.000 1.129 147 I CA -0.533 60.750 61.300 -0.028 0.000 1.042 147 I CB 1.356 39.345 38.000 -0.018 0.000 1.242 147 I HN 0.741 nan 8.210 nan 0.000 0.421 148 A N 5.739 128.575 122.820 0.027 0.000 2.539 148 A HA 0.724 5.044 4.320 0.000 0.000 0.296 148 A C -1.633 175.972 177.584 0.037 0.000 1.073 148 A CA -0.591 51.456 52.037 0.017 0.000 0.700 148 A CB 1.591 20.570 19.000 -0.036 0.000 1.296 148 A HN 0.663 nan 8.150 nan 0.000 0.405 149 D N 1.477 121.857 120.400 -0.034 0.000 2.454 149 D HA 0.439 5.079 4.640 0.000 0.000 0.247 149 D C -0.606 175.546 176.300 -0.247 0.000 1.129 149 D CA -0.309 53.571 54.000 -0.200 0.000 0.877 149 D CB 1.044 41.629 40.800 -0.360 0.000 1.082 149 D HN 0.283 nan 8.370 nan 0.000 0.537 150 E N 2.281 122.327 120.200 -0.257 0.000 2.373 150 E HA 0.171 4.521 4.350 0.000 0.000 0.267 150 E C -1.341 175.041 176.600 -0.363 0.000 1.032 150 E CA -1.402 54.806 56.400 -0.321 0.000 0.889 150 E CB 1.248 30.730 29.700 -0.363 0.000 0.984 150 E HN 0.288 nan 8.360 nan 0.000 0.425 151 P HA 0.006 nan 4.420 nan 0.000 0.234 151 P C 0.132 177.149 177.300 -0.471 0.000 1.175 151 P CA 1.247 64.069 63.100 -0.463 0.000 0.801 151 P CB 0.455 31.807 31.700 -0.580 0.000 0.891 152 H N -1.536 117.291 119.070 -0.405 0.000 2.326 152 H HA 0.289 4.845 4.556 0.000 0.000 0.272 152 H C 0.222 175.299 175.328 -0.419 0.000 0.949 152 H CA -0.054 55.693 56.048 -0.502 0.000 1.175 152 H CB 0.461 29.773 29.762 -0.750 0.000 1.462 152 H HN 0.052 nan 8.280 nan 0.000 0.514 153 F N -0.876 118.932 119.950 -0.236 0.000 2.654 153 F HA 0.649 5.176 4.527 0.000 0.000 0.308 153 F C -1.898 173.841 175.800 -0.102 0.000 1.108 153 F CA -1.418 56.479 58.000 -0.173 0.000 0.957 153 F CB 1.195 40.068 39.000 -0.211 0.000 1.309 153 F HN -0.310 nan 8.300 nan 0.000 0.446 154 V N 2.739 122.765 119.914 0.188 0.000 2.577 154 V HA 0.695 4.816 4.120 0.000 0.000 0.303 154 V C -0.852 175.340 176.094 0.162 0.000 1.042 154 V CA -0.754 61.617 62.300 0.120 0.000 0.872 154 V CB 1.811 33.657 31.823 0.038 0.000 0.998 154 V HN 0.827 nan 8.190 nan 0.000 0.423 155 V N 6.094 126.100 119.914 0.153 0.000 2.715 155 V HA 0.763 4.883 4.120 0.000 0.000 0.310 155 V C -0.171 175.958 176.094 0.058 0.000 1.054 155 V CA -0.516 61.844 62.300 0.101 0.000 0.928 155 V CB 1.762 33.646 31.823 0.100 0.000 1.007 155 V HN 0.968 nan 8.190 nan 0.000 0.437 156 M N 1.863 121.484 119.600 0.035 0.000 2.490 156 M HA 0.796 5.276 4.480 0.000 0.000 0.286 156 M C -0.371 175.934 176.300 0.010 0.000 1.185 156 M CA -0.274 55.036 55.300 0.018 0.000 0.912 156 M CB 2.142 34.740 32.600 -0.004 0.000 1.744 156 M HN 1.380 nan 8.290 nan 0.000 0.494 157 G N 0.643 109.455 108.800 0.019 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 0.142 175.058 174.900 0.026 0.000 1.066 157 G CA 0.047 45.160 45.100 0.021 0.000 0.774 157 G HN 2.729 nan 8.290 nan 0.000 0.591 158 G N 0.728 109.545 108.800 0.029 0.000 2.569 158 G HA2 0.224 4.184 3.960 0.000 0.000 0.259 158 G HA3 0.224 4.184 3.960 0.000 0.000 0.259 158 G C 0.410 175.325 174.900 0.025 0.000 1.263 158 G CA 0.617 45.733 45.100 0.025 0.000 0.928 158 G HN 2.339 nan 8.290 nan 0.000 0.572 159 T N 0.705 115.271 114.554 0.021 0.000 2.727 159 T HA 0.473 4.823 4.350 0.000 0.000 0.295 159 T C 1.741 176.454 174.700 0.022 0.000 0.915 159 T CA 0.757 62.870 62.100 0.022 0.000 1.066 159 T CB 1.091 69.969 68.868 0.017 0.000 0.891 159 T HN 1.297 nan 8.240 nan 0.000 0.516 160 T N 0.675 115.246 114.554 0.029 0.000 2.976 160 T HA -0.015 4.335 4.350 0.000 0.000 0.257 160 T C 1.575 176.293 174.700 0.029 0.000 1.051 160 T CA 0.214 62.334 62.100 0.032 0.000 1.141 160 T CB -0.163 68.732 68.868 0.045 0.000 0.881 160 T HN 0.404 nan 8.240 nan 0.000 0.461 161 E N 2.755 122.972 120.200 0.029 0.000 2.068 161 E HA -0.106 4.244 4.350 0.000 0.000 0.207 161 E C -0.265 176.343 176.600 0.014 0.000 1.032 161 E CA 2.202 58.617 56.400 0.026 0.000 0.839 161 E CB -1.525 28.189 29.700 0.023 0.000 0.758 161 E HN 0.490 nan 8.360 nan 0.000 0.457 162 P HA -0.108 nan 4.420 nan 0.000 0.217 162 P C 1.351 178.640 177.300 -0.018 0.000 1.150 162 P CA 1.338 64.436 63.100 -0.004 0.000 0.832 162 P CB 0.010 31.709 31.700 -0.002 0.000 0.787 163 I N -0.259 120.302 120.570 -0.015 0.000 2.406 163 I HA -0.119 4.051 4.170 0.000 0.000 0.249 163 I C 2.596 178.674 176.117 -0.064 0.000 1.122 163 I CA 1.230 62.511 61.300 -0.032 0.000 1.431 163 I CB -0.778 37.213 38.000 -0.015 0.000 1.087 163 I HN -0.111 nan 8.210 nan 0.000 0.424 164 A N 0.607 123.410 122.820 -0.030 0.000 1.929 164 A HA -0.197 4.123 4.320 0.000 0.000 0.216 164 A C 2.160 179.703 177.584 -0.069 0.000 1.176 164 A CA 1.618 53.638 52.037 -0.028 0.000 0.628 164 A CB -0.877 18.184 19.000 0.102 0.000 0.816 164 A HN 0.494 nan 8.150 nan 0.000 0.444 165 N N 0.274 118.957 118.700 -0.028 0.000 2.084 165 N HA -0.149 4.591 4.740 0.000 0.000 0.190 165 N C 1.971 177.442 175.510 -0.066 0.000 1.030 165 N CA 1.206 54.243 53.050 -0.023 0.000 0.849 165 N CB -0.195 38.290 38.487 -0.003 0.000 1.012 165 N HN 0.365 nan 8.380 nan 0.000 0.423 166 A N 1.452 124.224 122.820 -0.080 0.000 1.986 166 A HA -0.122 4.198 4.320 0.000 0.000 0.220 166 A C 2.243 179.741 177.584 -0.144 0.000 1.171 166 A CA 1.009 52.992 52.037 -0.089 0.000 0.640 166 A CB -0.619 18.336 19.000 -0.075 0.000 0.811 166 A HN 0.349 nan 8.150 nan 0.000 0.451 167 L N -1.021 120.043 121.223 -0.266 0.000 2.109 167 L HA -0.114 4.226 4.340 0.000 0.000 0.207 167 L C 2.348 178.969 176.870 -0.416 0.000 1.086 167 L CA 1.104 55.664 54.840 -0.467 0.000 0.760 167 L CB -0.407 41.077 42.059 -0.958 0.000 0.910 167 L HN 0.324 nan 8.230 nan 0.000 0.437 168 K N 0.192 120.429 120.400 -0.273 0.000 2.366 168 K HA -0.226 4.094 4.320 0.000 0.000 0.202 168 K C 1.416 178.034 176.600 0.029 0.000 1.045 168 K CA 1.476 57.770 56.287 0.011 0.000 0.934 168 K CB 0.042 32.590 32.500 0.080 0.000 0.746 168 K HN 0.529 nan 8.250 nan 0.000 0.470 169 E N -1.116 119.070 120.200 -0.023 0.000 2.357 169 E HA -0.037 4.313 4.350 0.000 0.000 0.202 169 E C 1.760 178.352 176.600 -0.013 0.000 0.855 169 E CA 0.479 56.877 56.400 -0.004 0.000 1.048 169 E CB 0.224 29.916 29.700 -0.012 0.000 1.037 169 E HN 0.157 nan 8.360 nan 0.000 0.499 170 S N 0.536 116.211 115.700 -0.041 0.000 2.507 170 S HA -0.129 4.341 4.470 0.000 0.000 0.235 170 S C 0.692 175.273 174.600 -0.031 0.000 0.988 170 S CA -0.009 58.164 58.200 -0.045 0.000 0.944 170 S CB -0.475 62.688 63.200 -0.061 0.000 0.762 170 S HN 0.288 nan 8.310 nan 0.000 0.526 171 Y N 3.387 123.605 120.300 -0.137 0.000 2.754 171 Y HA 0.383 4.933 4.550 0.000 0.000 0.349 171 Y C 0.369 176.221 175.900 -0.079 0.000 1.179 171 Y CA -0.866 57.169 58.100 -0.109 0.000 1.538 171 Y CB -0.447 37.961 38.460 -0.088 0.000 1.200 171 Y HN 0.317 nan 8.280 nan 0.000 0.522 172 A N 6.982 129.466 122.820 -0.559 0.000 2.343 172 A HA 0.176 4.496 4.320 0.000 0.000 0.305 172 A C 1.449 178.534 177.584 -0.832 0.000 1.308 172 A CA -0.455 51.283 52.037 -0.498 0.000 0.949 172 A CB 0.035 18.874 19.000 -0.269 0.000 1.148 172 A HN 0.927 nan 8.150 nan 0.000 0.545 173 E N 2.113 121.932 120.200 -0.635 0.000 2.113 173 E HA -0.257 4.093 4.350 0.000 0.000 0.210 173 E C 0.359 176.815 176.600 -0.239 0.000 1.040 173 E CA 2.001 58.166 56.400 -0.392 0.000 0.847 173 E CB 0.146 29.799 29.700 -0.078 0.000 0.755 173 E HN 0.788 nan 8.360 nan 0.000 0.459 174 N N -0.467 118.132 118.700 -0.169 0.000 2.610 174 N HA 0.233 4.973 4.740 0.000 0.000 0.309 174 N C -0.920 174.553 175.510 -0.063 0.000 1.536 174 N CA 0.346 53.350 53.050 -0.077 0.000 0.954 174 N CB 0.543 39.004 38.487 -0.042 0.000 1.310 174 N HN 0.181 nan 8.380 nan 0.000 0.502 175 A N -0.059 122.706 122.820 -0.091 0.000 2.433 175 A HA 0.359 4.679 4.320 0.000 0.000 0.250 175 A C 0.766 178.398 177.584 0.079 0.000 1.113 175 A CA -0.112 51.899 52.037 -0.043 0.000 0.794 175 A CB -0.078 18.867 19.000 -0.092 0.000 1.067 175 A HN 0.484 nan 8.150 nan 0.000 0.510 176 S N -0.820 114.910 115.700 0.050 0.000 2.672 176 S HA 0.331 4.801 4.470 0.000 0.000 0.276 176 S C 1.058 175.681 174.600 0.038 0.000 1.207 176 S CA -0.061 58.193 58.200 0.090 0.000 1.002 176 S CB 0.741 63.957 63.200 0.027 0.000 0.998 176 S HN 1.151 nan 8.310 nan 0.000 0.542 177 L N 2.632 123.876 121.223 0.034 0.000 2.013 177 L HA -0.021 4.319 4.340 0.000 0.000 0.212 177 L C 2.754 179.503 176.870 -0.201 0.000 1.073 177 L CA 2.805 57.501 54.840 -0.240 0.000 0.753 177 L CB -1.283 40.737 42.059 -0.066 0.000 0.890 177 L HN 1.006 nan 8.230 nan 0.000 0.432 178 T N -2.090 112.408 114.554 -0.094 0.000 3.023 178 T HA -0.130 4.220 4.350 0.000 0.000 0.266 178 T C 1.628 176.281 174.700 -0.078 0.000 1.093 178 T CA 1.299 63.352 62.100 -0.079 0.000 1.129 178 T CB -0.341 68.500 68.868 -0.045 0.000 0.899 178 T HN 0.473 nan 8.240 nan 0.000 0.491 179 D N 0.624 120.980 120.400 -0.073 0.000 2.091 179 D HA 0.034 4.674 4.640 0.000 0.000 0.199 179 D C 2.371 178.618 176.300 -0.090 0.000 0.980 179 D CA 1.211 55.170 54.000 -0.069 0.000 0.831 179 D CB -0.119 40.649 40.800 -0.054 0.000 0.987 179 D HN 0.513 nan 8.370 nan 0.000 0.460 180 A N 1.227 123.975 122.820 -0.119 0.000 1.933 180 A HA -0.145 4.175 4.320 0.000 0.000 0.218 180 A C 2.129 179.637 177.584 -0.127 0.000 1.175 180 A CA 0.819 52.781 52.037 -0.126 0.000 0.628 180 A CB -0.557 18.343 19.000 -0.166 0.000 0.814 180 A HN 0.207 nan 8.150 nan 0.000 0.444 181 L N 0.103 121.233 121.223 -0.156 0.000 2.046 181 L HA -0.116 4.224 4.340 0.000 0.000 0.208 181 L C 2.387 179.211 176.870 -0.076 0.000 1.077 181 L CA 2.526 57.296 54.840 -0.117 0.000 0.747 181 L CB -0.802 41.185 42.059 -0.120 0.000 0.896 181 L HN 0.492 nan 8.230 nan 0.000 0.432 182 R N -0.395 120.063 120.500 -0.071 0.000 2.080 182 R HA -0.175 4.165 4.340 0.000 0.000 0.236 182 R C 2.187 178.456 176.300 -0.052 0.000 1.137 182 R CA 2.123 58.191 56.100 -0.054 0.000 0.943 182 R CB -0.417 29.853 30.300 -0.051 0.000 0.846 182 R HN 0.359 nan 8.270 nan 0.000 0.431 183 I N 1.317 121.852 120.570 -0.059 0.000 2.145 183 I HA -0.287 3.883 4.170 0.000 0.000 0.244 183 I C 2.450 178.536 176.117 -0.051 0.000 1.075 183 I CA 1.746 63.013 61.300 -0.056 0.000 1.332 183 I CB -1.742 36.223 38.000 -0.059 0.000 1.033 183 I HN 0.432 nan 8.210 nan 0.000 0.410 184 A N 0.854 123.646 122.820 -0.047 0.000 1.824 184 A HA -0.169 4.151 4.320 0.000 0.000 0.215 184 A C 2.488 180.051 177.584 -0.035 0.000 1.209 184 A CA 2.383 54.397 52.037 -0.038 0.000 0.614 184 A CB -1.235 17.745 19.000 -0.033 0.000 0.852 184 A HN 0.216 nan 8.150 nan 0.000 0.447 185 V N 0.194 120.090 119.914 -0.031 0.000 2.380 185 V HA -0.311 3.809 4.120 0.000 0.000 0.251 185 V C 2.980 179.059 176.094 -0.025 0.000 1.063 185 V CA 2.188 64.474 62.300 -0.023 0.000 1.055 185 V CB -1.529 30.281 31.823 -0.022 0.000 0.657 185 V HN 0.667 nan 8.190 nan 0.000 0.455 186 A N 0.150 122.951 122.820 -0.032 0.000 1.855 186 A HA -0.073 4.247 4.320 0.000 0.000 0.215 186 A C 2.462 180.024 177.584 -0.036 0.000 1.191 186 A CA 2.005 54.023 52.037 -0.032 0.000 0.613 186 A CB -0.940 18.038 19.000 -0.036 0.000 0.829 186 A HN 0.598 nan 8.150 nan 0.000 0.442 187 A N -0.707 122.084 122.820 -0.047 0.000 2.024 187 A HA -0.070 4.250 4.320 0.000 0.000 0.220 187 A C 2.198 179.755 177.584 -0.044 0.000 1.164 187 A CA 1.539 53.541 52.037 -0.060 0.000 0.643 187 A CB -0.544 18.400 19.000 -0.093 0.000 0.806 187 A HN 0.526 nan 8.150 nan 0.000 0.451 188 L N -1.280 119.924 121.223 -0.032 0.000 2.044 188 L HA -0.104 4.236 4.340 0.000 0.000 0.205 188 L C 2.752 179.614 176.870 -0.013 0.000 1.075 188 L CA 1.097 55.926 54.840 -0.018 0.000 0.747 188 L CB -0.272 41.781 42.059 -0.009 0.000 0.903 188 L HN 0.333 nan 8.230 nan 0.000 0.435 189 R N -0.563 119.928 120.500 -0.015 0.000 2.200 189 R HA -0.187 4.153 4.340 0.000 0.000 0.234 189 R C 2.192 178.485 176.300 -0.012 0.000 1.127 189 R CA 1.040 57.133 56.100 -0.011 0.000 0.989 189 R CB -0.333 29.959 30.300 -0.013 0.000 0.869 189 R HN 0.453 nan 8.270 nan 0.000 0.459 190 A N 0.456 123.265 122.820 -0.017 0.000 1.940 190 A HA -0.084 4.237 4.320 0.000 0.000 0.219 190 A C 1.573 179.151 177.584 -0.010 0.000 1.176 190 A CA 1.616 53.643 52.037 -0.017 0.000 0.631 190 A CB -0.378 18.607 19.000 -0.025 0.000 0.814 190 A HN 0.388 nan 8.150 nan 0.000 0.446 191 G N -0.550 108.245 108.800 -0.008 0.000 3.714 191 G HA2 0.474 4.434 3.960 0.000 0.000 0.276 191 G HA3 0.474 4.434 3.960 0.000 0.000 0.276 191 G C -0.258 174.642 174.900 0.001 0.000 1.058 191 G CA 0.666 45.765 45.100 -0.002 0.000 1.700 191 G HN 0.431 nan 8.290 nan 0.000 0.605 204 G N 1.125 109.924 108.800 -0.001 0.000 2.273 204 G HA2 -0.122 3.838 3.960 0.000 0.000 0.280 204 G HA3 -0.122 3.838 3.960 0.000 0.000 0.280 204 G C 0.048 174.947 174.900 -0.003 0.000 1.047 204 G CA 0.255 45.354 45.100 -0.002 0.000 0.869 204 G HN 0.723 nan 8.290 nan 0.000 0.502 205 V N -0.899 119.014 119.914 -0.001 0.000 3.385 205 V HA 0.630 4.750 4.120 0.000 0.000 0.301 205 V C 1.871 177.965 176.094 0.000 0.000 1.082 205 V CA 0.120 62.419 62.300 -0.001 0.000 1.085 205 V CB 1.054 32.877 31.823 -0.001 0.000 1.152 205 V HN 1.159 nan 8.190 nan 0.000 0.465 206 A N 0.684 123.504 122.820 -0.001 0.000 2.176 206 A HA 0.113 4.433 4.320 0.000 0.000 0.214 206 A C 1.252 178.839 177.584 0.005 0.000 1.327 206 A CA 1.023 53.060 52.037 0.001 0.000 1.015 206 A CB -0.716 18.283 19.000 -0.001 0.000 0.818 206 A HN 0.739 nan 8.150 nan 0.000 0.500 207 S N 0.084 115.787 115.700 0.006 0.000 2.217 207 S HA 0.565 5.035 4.470 0.000 0.000 0.168 207 S C -0.380 174.227 174.600 0.012 0.000 1.526 207 S CA -0.547 57.658 58.200 0.008 0.000 1.150 207 S CB -1.147 62.056 63.200 0.005 0.000 1.158 207 S HN 0.616 nan 8.310 nan 0.000 0.473 208 L N -0.390 120.844 121.223 0.018 0.000 2.786 208 L HA 0.736 5.076 4.340 0.000 0.000 0.259 208 L C -0.818 176.073 176.870 0.035 0.000 1.099 208 L CA -0.995 53.860 54.840 0.026 0.000 0.995 208 L CB 0.709 42.782 42.059 0.023 0.000 1.580 208 L HN 0.190 nan 8.230 nan 0.000 0.373 209 E N -0.048 120.180 120.200 0.048 0.000 2.199 209 E HA 0.759 5.109 4.350 0.000 0.000 0.265 209 E C -1.905 174.739 176.600 0.073 0.000 0.882 209 E CA -0.726 55.714 56.400 0.065 0.000 0.759 209 E CB 2.128 31.879 29.700 0.086 0.000 1.148 209 E HN 0.520 nan 8.360 nan 0.000 0.412 210 V N 2.679 122.633 119.914 0.067 0.000 2.686 210 V HA 0.850 4.970 4.120 0.000 0.000 0.306 210 V C -0.685 175.440 176.094 0.052 0.000 1.065 210 V CA -0.481 61.855 62.300 0.061 0.000 0.894 210 V CB 1.447 33.282 31.823 0.019 0.000 1.004 210 V HN 0.817 nan 8.190 nan 0.000 0.424 211 A N 3.811 126.680 122.820 0.081 0.000 2.609 211 A HA 0.996 5.316 4.320 0.000 0.000 0.291 211 A C -1.109 176.497 177.584 0.037 0.000 1.096 211 A CA -0.439 51.577 52.037 -0.035 0.000 0.684 211 A CB 2.252 21.183 19.000 -0.115 0.000 1.282 211 A HN 1.692 nan 8.150 nan 0.000 0.412 212 V N -1.590 118.253 119.914 -0.119 0.000 2.962 212 V HA 0.786 4.906 4.120 0.000 0.000 0.313 212 V C -1.154 174.974 176.094 0.057 0.000 1.099 212 V CA -0.948 61.367 62.300 0.026 0.000 0.971 212 V CB 1.710 33.569 31.823 0.060 0.000 1.028 212 V HN 0.702 nan 8.190 nan 0.000 0.430 213 L N 2.879 124.219 121.223 0.195 0.000 2.352 213 L HA 0.449 4.789 4.340 0.000 0.000 0.272 213 L C 0.066 177.032 176.870 0.159 0.000 1.109 213 L CA 0.237 55.221 54.840 0.241 0.000 0.952 213 L CB -0.376 41.855 42.059 0.286 0.000 1.314 213 L HN 0.913 nan 8.230 nan 0.000 0.427 214 D N 2.110 122.589 120.400 0.133 0.000 2.383 214 D HA 0.184 4.824 4.640 0.000 0.000 0.245 214 D C 1.303 177.662 176.300 0.098 0.000 1.263 214 D CA 0.207 54.271 54.000 0.106 0.000 0.936 214 D CB 1.131 41.987 40.800 0.093 0.000 1.053 214 D HN 0.535 nan 8.370 nan 0.000 0.507 215 A N 4.138 126.996 122.820 0.063 0.000 2.131 215 A HA -0.242 4.078 4.320 0.000 0.000 0.220 215 A C 1.962 179.625 177.584 0.132 0.000 1.158 215 A CA 1.227 53.314 52.037 0.082 0.000 0.665 215 A CB -0.418 18.594 19.000 0.020 0.000 0.795 215 A HN 0.607 nan 8.150 nan 0.000 0.460 216 N N -0.585 118.189 118.700 0.123 0.000 2.463 216 N HA -0.027 4.713 4.740 0.000 0.000 0.181 216 N C 0.547 176.199 175.510 0.237 0.000 1.078 216 N CA 0.037 53.202 53.050 0.193 0.000 0.902 216 N CB -0.017 38.546 38.487 0.127 0.000 0.970 216 N HN 0.199 nan 8.380 nan 0.000 0.451 217 R N 0.902 121.482 120.500 0.134 0.000 2.679 217 R HA 0.049 4.389 4.340 0.000 0.000 0.268 217 R C -1.538 174.721 176.300 -0.067 0.000 1.044 217 R CA -1.173 54.946 56.100 0.032 0.000 1.105 217 R CB -0.254 30.071 30.300 0.041 0.000 0.989 217 R HN 0.195 nan 8.270 nan 0.000 0.447 218 P HA -0.063 nan 4.420 nan 0.000 0.212 218 P C 0.987 178.167 177.300 -0.201 0.000 1.180 218 P CA 1.217 64.011 63.100 -0.509 0.000 0.906 218 P CB 0.295 31.746 31.700 -0.416 0.000 0.782 219 R N -1.376 119.048 120.500 -0.126 0.000 2.006 219 R HA 0.213 4.553 4.340 0.000 0.000 0.181 219 R C 0.550 176.816 176.300 -0.056 0.000 1.617 219 R CA -0.093 55.954 56.100 -0.089 0.000 1.276 219 R CB 0.289 30.531 30.300 -0.095 0.000 1.107 219 R HN -0.140 nan 8.270 nan 0.000 0.474 220 R N 1.651 122.128 120.500 -0.039 0.000 2.387 220 R HA 0.131 4.471 4.340 0.000 0.000 0.321 220 R C -0.190 176.162 176.300 0.087 0.000 1.174 220 R CA 0.189 56.295 56.100 0.010 0.000 1.002 220 R CB 1.053 31.362 30.300 0.015 0.000 1.028 220 R HN 0.375 nan 8.270 nan 0.000 0.482 221 A N 3.839 126.733 122.820 0.123 0.000 2.281 221 A HA 0.017 4.338 4.320 0.000 0.000 0.231 221 A C -0.078 177.665 177.584 0.265 0.000 1.317 221 A CA 0.041 52.178 52.037 0.167 0.000 0.959 221 A CB -0.306 18.794 19.000 0.168 0.000 0.900 221 A HN 0.554 nan 8.150 nan 0.000 0.497 222 F N -0.162 119.846 119.950 0.096 0.000 2.492 222 F HA 0.706 5.233 4.527 0.000 0.000 0.327 222 F C 0.237 176.100 175.800 0.105 0.000 1.079 222 F CA -1.063 57.014 58.000 0.128 0.000 0.967 222 F CB 1.213 40.287 39.000 0.122 0.000 1.169 222 F HN 0.130 nan 8.300 nan 0.000 0.472 223 R N 4.758 124.928 120.500 -0.550 0.000 2.536 223 R HA 0.346 4.686 4.340 0.000 0.000 0.269 223 R C -1.334 174.667 176.300 -0.499 0.000 1.113 223 R CA -0.801 55.094 56.100 -0.341 0.000 0.948 223 R CB 1.585 31.814 30.300 -0.118 0.000 1.237 223 R HN 0.769 nan 8.270 nan 0.000 0.441 224 R N 3.358 123.701 120.500 -0.262 0.000 2.390 224 R HA 0.285 4.625 4.340 0.000 0.000 0.291 224 R C -0.170 176.089 176.300 -0.068 0.000 1.070 224 R CA -0.630 55.393 56.100 -0.129 0.000 1.014 224 R CB 0.642 30.957 30.300 0.025 0.000 1.007 224 R HN 0.266 nan 8.270 nan 0.000 0.466 225 I N 2.038 122.580 120.570 -0.048 0.000 2.297 225 I HA 0.023 4.193 4.170 0.000 0.000 0.291 225 I C 1.182 177.297 176.117 -0.004 0.000 1.033 225 I CA 0.425 61.710 61.300 -0.025 0.000 1.253 225 I CB 1.331 39.312 38.000 -0.032 0.000 1.396 225 I HN 0.615 nan 8.210 nan 0.000 0.476 226 T N 3.812 118.367 114.554 0.001 0.000 3.568 226 T HA 0.215 4.565 4.350 0.000 0.000 0.406 226 T C 1.409 176.114 174.700 0.007 0.000 1.191 226 T CA 0.599 62.705 62.100 0.010 0.000 1.041 226 T CB 0.252 69.128 68.868 0.012 0.000 1.593 226 T HN 0.706 nan 8.240 nan 0.000 0.529 227 G N 0.084 108.889 108.800 0.008 0.000 2.473 227 G HA2 -0.079 3.881 3.960 0.000 0.000 0.212 227 G HA3 -0.079 3.881 3.960 0.000 0.000 0.212 227 G C 1.976 176.877 174.900 0.002 0.000 1.211 227 G CA 0.986 46.090 45.100 0.006 0.000 0.813 227 G HN 0.749 nan 8.290 nan 0.000 0.541 228 S N 1.681 117.382 115.700 0.002 0.000 2.348 228 S HA 0.048 4.518 4.470 0.000 0.000 0.221 228 S C 2.645 177.244 174.600 -0.002 0.000 1.033 228 S CA 1.613 59.813 58.200 0.000 0.000 1.010 228 S CB -0.749 62.452 63.200 0.001 0.000 0.891 228 S HN 0.589 nan 8.310 nan 0.000 0.442 229 A N 1.821 124.640 122.820 -0.002 0.000 1.978 229 A HA 0.080 4.400 4.320 0.000 0.000 0.220 229 A C 2.242 179.820 177.584 -0.009 0.000 1.170 229 A CA 1.366 53.400 52.037 -0.005 0.000 0.636 229 A CB -0.870 18.127 19.000 -0.004 0.000 0.810 229 A HN 0.535 nan 8.150 nan 0.000 0.448 230 L N -1.010 120.207 121.223 -0.009 0.000 2.017 230 L HA -0.235 4.105 4.340 0.000 0.000 0.208 230 L C 2.802 179.663 176.870 -0.015 0.000 1.073 230 L CA 1.610 56.442 54.840 -0.014 0.000 0.745 230 L CB -0.391 41.662 42.059 -0.009 0.000 0.894 230 L HN 0.402 nan 8.230 nan 0.000 0.432 231 Q N -0.125 119.669 119.800 -0.010 0.000 2.133 231 Q HA -0.254 4.086 4.340 0.000 0.000 0.208 231 Q C 2.060 178.053 176.000 -0.013 0.000 0.991 231 Q CA 1.880 57.676 55.803 -0.010 0.000 0.867 231 Q CB -0.460 28.274 28.738 -0.007 0.000 0.911 231 Q HN 0.651 nan 8.270 nan 0.000 0.417 232 A N -0.588 122.225 122.820 -0.012 0.000 2.259 232 A HA -0.049 4.271 4.320 0.000 0.000 0.212 232 A C 1.496 179.070 177.584 -0.018 0.000 1.178 232 A CA 0.809 52.838 52.037 -0.012 0.000 0.734 232 A CB -0.067 18.928 19.000 -0.009 0.000 0.774 232 A HN 0.259 nan 8.150 nan 0.000 0.481 233 L N -2.335 118.874 121.223 -0.023 0.000 2.902 233 L HA 0.339 4.679 4.340 0.000 0.000 0.254 233 L C 0.361 177.210 176.870 -0.035 0.000 1.115 233 L CA 0.028 54.849 54.840 -0.033 0.000 0.947 233 L CB -0.085 41.948 42.059 -0.043 0.000 1.369 233 L HN 0.294 nan 8.230 nan 0.000 0.538 234 L N 0.355 121.561 121.223 -0.028 0.000 2.483 234 L HA 0.142 4.482 4.340 0.000 0.000 0.276 234 L C 0.214 177.068 176.870 -0.026 0.000 1.213 234 L CA 0.375 55.199 54.840 -0.027 0.000 0.843 234 L CB 0.825 42.873 42.059 -0.019 0.000 1.107 234 L HN -0.136 nan 8.230 nan 0.000 0.487 235 V N 4.495 124.393 119.914 -0.027 0.000 2.530 235 V HA 0.192 4.312 4.120 0.000 0.000 0.282 235 V C -0.178 175.904 176.094 -0.020 0.000 1.048 235 V CA -0.656 61.629 62.300 -0.025 0.000 0.997 235 V CB 1.174 32.980 31.823 -0.029 0.000 0.987 235 V HN 0.881 nan 8.190 nan 0.000 0.477 236 D N 4.509 124.898 120.400 -0.018 0.000 2.417 236 D HA 0.230 4.870 4.640 0.000 0.000 0.250 236 D C 0.205 176.496 176.300 -0.015 0.000 1.166 236 D CA 0.403 54.394 54.000 -0.015 0.000 0.881 236 D CB 0.948 41.740 40.800 -0.014 0.000 1.164 236 D HN 0.845 nan 8.370 nan 0.000 0.467 237 Q N 0.000 119.792 119.800 -0.013 0.000 2.315 237 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 237 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 237 Q CB 0.000 28.732 28.738 -0.011 0.000 1.108 237 Q HN 0.000 nan 8.270 nan 0.000 0.481