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 3mi0_1_D 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 LRAXXXXXXX XXXXXXGVAS DATA SEQUENCE LEVAVLDANR PRRAFRRITG SALQALL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.609 174.600 0.014 0.000 1.055 8 S CA 0.000 58.206 58.200 0.011 0.000 1.107 8 S CB 0.000 63.205 63.200 0.009 0.000 0.593 9 P HA 0.031 nan 4.420 nan 0.000 0.216 9 P C 0.872 178.194 177.300 0.038 0.000 1.153 9 P CA 1.389 64.504 63.100 0.025 0.000 0.848 9 P CB -0.180 31.535 31.700 0.026 0.000 0.787 10 E N -0.105 120.117 120.200 0.038 0.000 2.204 10 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 10 E C 2.095 178.724 176.600 0.047 0.000 0.990 10 E CA 0.752 57.181 56.400 0.047 0.000 0.821 10 E CB -0.419 29.304 29.700 0.038 0.000 0.750 10 E HN 0.471 nan 8.360 nan 0.000 0.477 11 Q N 1.305 121.125 119.800 0.033 0.000 2.046 11 Q HA -0.129 4.211 4.340 -0.000 0.000 0.200 11 Q C 2.213 178.227 176.000 0.024 0.000 0.975 11 Q CA 1.483 57.302 55.803 0.027 0.000 0.836 11 Q CB -0.145 28.603 28.738 0.017 0.000 0.896 11 Q HN 0.220 nan 8.270 nan 0.000 0.428 12 A N 0.602 123.432 122.820 0.016 0.000 1.898 12 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 12 A C 2.047 179.638 177.584 0.011 0.000 1.181 12 A CA 1.539 53.574 52.037 -0.004 0.000 0.620 12 A CB -0.646 18.341 19.000 -0.021 0.000 0.819 12 A HN 0.543 nan 8.150 nan 0.000 0.442 13 M N -0.483 119.152 119.600 0.058 0.000 2.088 13 M HA -0.204 4.276 4.480 -0.000 0.000 0.256 13 M C 2.078 178.498 176.300 0.200 0.000 1.071 13 M CA 2.330 57.721 55.300 0.151 0.000 1.097 13 M CB -0.456 32.235 32.600 0.150 0.000 1.315 13 M HN 0.375 nan 8.290 nan 0.000 0.406 14 R N -0.414 120.164 120.500 0.130 0.000 2.093 14 R HA -0.063 4.277 4.340 -0.000 0.000 0.224 14 R C 1.981 178.334 176.300 0.088 0.000 1.101 14 R CA 1.571 57.744 56.100 0.121 0.000 0.979 14 R CB -0.636 29.712 30.300 0.080 0.000 0.877 14 R HN 0.413 nan 8.270 nan 0.000 0.441 15 E N 0.523 120.754 120.200 0.052 0.000 2.048 15 E HA -0.210 4.140 4.350 -0.000 0.000 0.202 15 E C 1.926 178.531 176.600 0.007 0.000 1.021 15 E CA 2.069 58.480 56.400 0.019 0.000 0.825 15 E CB -0.086 29.615 29.700 0.001 0.000 0.756 15 E HN 0.309 nan 8.360 nan 0.000 0.454 16 R N -0.438 120.057 120.500 -0.009 0.000 2.070 16 R HA -0.049 4.291 4.340 -0.000 0.000 0.233 16 R C 2.670 179.000 176.300 0.051 0.000 1.137 16 R CA 1.530 57.591 56.100 -0.064 0.000 0.945 16 R CB -0.530 29.585 30.300 -0.309 0.000 0.845 16 R HN 0.073 nan 8.270 nan 0.000 0.430 17 S N 0.782 116.646 115.700 0.274 0.000 2.374 17 S HA -0.168 4.302 4.470 -0.000 0.000 0.227 17 S C 1.743 176.333 174.600 -0.018 0.000 1.037 17 S CA 1.266 59.655 58.200 0.315 0.000 1.024 17 S CB -0.185 63.286 63.200 0.452 0.000 0.861 17 S HN 0.276 nan 8.310 nan 0.000 0.456 18 E N 1.051 121.266 120.200 0.025 0.000 2.072 18 E HA -0.029 4.320 4.350 -0.000 0.000 0.191 18 E C 2.097 178.662 176.600 -0.059 0.000 0.985 18 E CA 0.526 56.920 56.400 -0.011 0.000 0.801 18 E CB -0.555 29.153 29.700 0.013 0.000 0.750 18 E HN 0.453 nan 8.360 nan 0.000 0.452 19 L N 0.310 121.496 121.223 -0.062 0.000 2.042 19 L HA -0.214 4.125 4.340 -0.000 0.000 0.210 19 L C 2.209 179.014 176.870 -0.108 0.000 1.076 19 L CA 1.666 56.466 54.840 -0.067 0.000 0.749 19 L CB -0.206 41.820 42.059 -0.055 0.000 0.893 19 L HN 0.072 nan 8.230 nan 0.000 0.432 20 A N -0.355 122.334 122.820 -0.218 0.000 1.872 20 A HA -0.217 4.103 4.320 -0.000 0.000 0.214 20 A C 2.406 179.820 177.584 -0.283 0.000 1.187 20 A CA 1.438 53.279 52.037 -0.327 0.000 0.614 20 A CB -0.615 17.916 19.000 -0.782 0.000 0.826 20 A HN 0.445 nan 8.150 nan 0.000 0.442 21 R N 0.026 120.336 120.500 -0.318 0.000 2.091 21 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 21 R C 2.145 178.422 176.300 -0.038 0.000 1.136 21 R CA 1.962 58.002 56.100 -0.100 0.000 0.959 21 R CB -0.255 30.034 30.300 -0.018 0.000 0.856 21 R HN 0.520 nan 8.270 nan 0.000 0.437 22 K N -0.910 119.463 120.400 -0.045 0.000 2.009 22 K HA -0.117 4.203 4.320 -0.000 0.000 0.210 22 K C 2.090 178.685 176.600 -0.008 0.000 1.049 22 K CA 1.505 57.781 56.287 -0.017 0.000 0.929 22 K CB -0.419 32.070 32.500 -0.018 0.000 0.714 22 K HN 0.370 nan 8.250 nan 0.000 0.440 23 G N 1.640 110.429 108.800 -0.018 0.000 2.446 23 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 23 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 23 G C 1.533 176.448 174.900 0.025 0.000 1.168 23 G CA 0.922 46.023 45.100 0.002 0.000 0.771 23 G HN 0.163 nan 8.290 nan 0.000 0.551 24 I N 1.384 121.971 120.570 0.028 0.000 2.179 24 I HA -0.169 4.001 4.170 -0.000 0.000 0.242 24 I C 3.335 179.480 176.117 0.047 0.000 1.088 24 I CA 0.951 62.284 61.300 0.055 0.000 1.357 24 I CB -0.369 37.675 38.000 0.074 0.000 1.051 24 I HN 0.246 nan 8.210 nan 0.000 0.409 25 A N 0.917 123.758 122.820 0.035 0.000 1.917 25 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 25 A C 2.358 179.959 177.584 0.029 0.000 1.182 25 A CA 1.911 53.967 52.037 0.031 0.000 0.633 25 A CB -0.712 18.302 19.000 0.024 0.000 0.819 25 A HN 0.411 nan 8.150 nan 0.000 0.448 26 R N -0.620 119.896 120.500 0.027 0.000 2.328 26 R HA 0.298 4.638 4.340 -0.000 0.000 0.200 26 R C 0.408 176.729 176.300 0.035 0.000 0.983 26 R CA 0.553 56.668 56.100 0.026 0.000 1.062 26 R CB -0.339 29.972 30.300 0.019 0.000 0.956 26 R HN 0.508 nan 8.270 nan 0.000 0.479 27 A N 0.454 123.302 122.820 0.046 0.000 2.313 27 A HA 0.469 4.789 4.320 -0.000 0.000 0.323 27 A C -0.708 176.909 177.584 0.054 0.000 1.133 27 A CA -0.917 51.156 52.037 0.061 0.000 0.847 27 A CB 0.843 19.898 19.000 0.091 0.000 1.308 27 A HN 0.105 nan 8.150 nan 0.000 0.475 28 K N 0.573 121.011 120.400 0.062 0.000 2.344 28 K HA 0.231 4.551 4.320 -0.000 0.000 0.260 28 K C 0.041 176.665 176.600 0.039 0.000 0.988 28 K CA 0.328 56.644 56.287 0.050 0.000 0.909 28 K CB 0.189 32.724 32.500 0.059 0.000 0.968 28 K HN 0.569 nan 8.250 nan 0.000 0.505 29 S N 0.009 115.726 115.700 0.028 0.000 2.593 29 S HA 0.589 5.059 4.470 -0.000 0.000 0.297 29 S C -0.539 174.070 174.600 0.017 0.000 1.112 29 S CA -0.884 57.328 58.200 0.020 0.000 1.043 29 S CB 1.573 64.783 63.200 0.017 0.000 1.054 29 S HN 0.293 nan 8.310 nan 0.000 0.516 30 V N 1.914 121.836 119.914 0.012 0.000 2.841 30 V HA 0.743 4.863 4.120 -0.000 0.000 0.310 30 V C -0.680 175.441 176.094 0.046 0.000 1.090 30 V CA -0.879 61.435 62.300 0.024 0.000 0.930 30 V CB 1.701 33.519 31.823 -0.009 0.000 1.014 30 V HN 0.773 nan 8.190 nan 0.000 0.425 31 V N 0.287 120.243 119.914 0.071 0.000 2.876 31 V HA 1.068 5.188 4.120 -0.000 0.000 0.312 31 V C -0.324 175.836 176.094 0.110 0.000 1.085 31 V CA -0.747 61.600 62.300 0.079 0.000 0.945 31 V CB 1.745 33.584 31.823 0.028 0.000 1.017 31 V HN 1.488 nan 8.190 nan 0.000 0.428 32 A N 4.966 127.847 122.820 0.102 0.000 2.374 32 A HA 0.981 5.301 4.320 -0.000 0.000 0.305 32 A C -1.108 176.502 177.584 0.042 0.000 1.053 32 A CA -0.626 51.398 52.037 -0.022 0.000 0.726 32 A CB 1.474 20.456 19.000 -0.029 0.000 1.229 32 A HN 2.031 nan 8.150 nan 0.000 0.431 33 L N -0.247 120.978 121.223 0.004 0.000 2.434 33 L HA 0.945 5.285 4.340 -0.000 0.000 0.260 33 L C 0.001 176.953 176.870 0.136 0.000 0.983 33 L CA -1.089 53.852 54.840 0.168 0.000 0.820 33 L CB 0.973 43.177 42.059 0.241 0.000 1.361 33 L HN 0.925 nan 8.230 nan 0.000 0.410 34 A N 1.731 124.673 122.820 0.204 0.000 2.425 34 A HA 0.662 4.982 4.320 -0.000 0.000 0.249 34 A C -0.706 176.974 177.584 0.159 0.000 1.084 34 A CA 0.182 52.304 52.037 0.142 0.000 0.781 34 A CB -0.136 18.948 19.000 0.140 0.000 1.019 34 A HN 1.172 nan 8.150 nan 0.000 0.490 35 Y N -1.541 118.726 120.300 -0.054 0.000 2.715 35 Y HA 0.638 5.188 4.550 -0.000 0.000 0.331 35 Y C 1.018 176.879 175.900 -0.066 0.000 1.197 35 Y CA -0.403 57.643 58.100 -0.089 0.000 1.079 35 Y CB 0.765 39.171 38.460 -0.090 0.000 1.298 35 Y HN 0.700 nan 8.280 nan 0.000 0.477 36 A N 0.899 123.662 122.820 -0.095 0.000 1.892 36 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 36 A C 1.901 179.213 177.584 -0.455 0.000 1.188 36 A CA 2.329 54.248 52.037 -0.197 0.000 0.631 36 A CB -1.737 17.252 19.000 -0.019 0.000 0.822 36 A HN 1.280 nan 8.150 nan 0.000 0.447 37 G N -2.600 105.630 108.800 -0.949 0.000 2.985 37 G HA2 0.440 4.400 3.960 -0.000 0.000 0.209 37 G HA3 0.440 4.400 3.960 -0.000 0.000 0.209 37 G C 0.791 175.227 174.900 -0.773 0.000 1.165 37 G CA 0.818 45.478 45.100 -0.734 0.000 0.776 37 G HN 1.508 nan 8.290 nan 0.000 0.541 38 G N -1.352 106.848 108.800 -0.999 0.000 2.061 38 G HA2 0.128 4.088 3.960 -0.000 0.000 0.059 38 G HA3 0.128 4.088 3.960 -0.000 0.000 0.059 38 G C -1.254 173.480 174.900 -0.276 0.000 1.013 38 G CA 0.040 44.877 45.100 -0.437 0.000 1.185 38 G HN 0.652 nan 8.290 nan 0.000 0.410 39 V N 0.922 120.828 119.914 -0.012 0.000 2.789 39 V HA 0.763 4.883 4.120 -0.000 0.000 0.311 39 V C -0.912 175.224 176.094 0.070 0.000 1.073 39 V CA -0.578 61.737 62.300 0.024 0.000 0.921 39 V CB 1.724 33.452 31.823 -0.158 0.000 1.009 39 V HN 1.004 nan 8.190 nan 0.000 0.426 40 L N 4.287 125.482 121.223 -0.048 0.000 2.341 40 L HA 0.740 5.080 4.340 -0.000 0.000 0.278 40 L C -1.444 175.251 176.870 -0.291 0.000 1.005 40 L CA 0.088 54.842 54.840 -0.143 0.000 0.818 40 L CB 1.380 43.309 42.059 -0.216 0.000 1.259 40 L HN 0.458 nan 8.230 nan 0.000 0.418 41 F N 4.799 124.773 119.950 0.041 0.000 2.449 41 F HA 0.664 5.191 4.527 -0.000 0.000 0.342 41 F C -0.352 175.457 175.800 0.015 0.000 1.127 41 F CA -0.669 57.360 58.000 0.049 0.000 0.975 41 F CB 2.011 41.068 39.000 0.096 0.000 1.146 41 F HN 0.121 nan 8.300 nan 0.000 0.444 42 V N 3.140 123.164 119.914 0.184 0.000 2.525 42 V HA 0.861 4.981 4.120 -0.000 0.000 0.299 42 V C -0.571 175.576 176.094 0.087 0.000 1.034 42 V CA -0.796 61.563 62.300 0.097 0.000 0.863 42 V CB 1.511 33.352 31.823 0.031 0.000 0.999 42 V HN 0.876 nan 8.190 nan 0.000 0.423 43 A N 3.118 125.983 122.820 0.075 0.000 2.435 43 A HA 0.764 5.084 4.320 -0.000 0.000 0.304 43 A C -0.474 177.137 177.584 0.045 0.000 1.064 43 A CA -0.676 51.394 52.037 0.055 0.000 0.727 43 A CB 1.473 20.503 19.000 0.052 0.000 1.284 43 A HN 0.823 nan 8.150 nan 0.000 0.415 44 E N 0.981 121.204 120.200 0.037 0.000 2.029 44 E HA 0.220 4.570 4.350 -0.000 0.000 0.276 44 E C -0.774 175.852 176.600 0.044 0.000 1.163 44 E CA 0.057 56.477 56.400 0.033 0.000 0.909 44 E CB 0.043 29.759 29.700 0.028 0.000 1.046 44 E HN 0.507 nan 8.360 nan 0.000 0.406 45 N N 5.508 124.234 118.700 0.043 0.000 2.581 45 N HA 0.199 4.939 4.740 -0.000 0.000 0.279 45 N C -2.189 173.341 175.510 0.034 0.000 1.124 45 N CA -1.457 51.623 53.050 0.050 0.000 0.833 45 N CB 1.461 39.991 38.487 0.070 0.000 1.338 45 N HN 0.181 nan 8.380 nan 0.000 0.533 46 P HA -0.066 nan 4.420 nan 0.000 0.216 46 P C 0.485 177.788 177.300 0.005 0.000 1.153 46 P CA 0.480 63.587 63.100 0.011 0.000 0.844 46 P CB 0.158 31.861 31.700 0.006 0.000 0.787 47 S N 0.171 115.869 115.700 -0.003 0.000 2.566 47 S HA -0.016 4.454 4.470 -0.000 0.000 0.280 47 S C 1.506 176.105 174.600 -0.001 0.000 1.343 47 S CA -0.170 58.018 58.200 -0.019 0.000 1.036 47 S CB 0.384 63.550 63.200 -0.056 0.000 0.866 47 S HN 0.202 nan 8.310 nan 0.000 0.526 48 R N 1.571 122.067 120.500 -0.006 0.000 2.279 48 R HA 0.284 4.624 4.340 -0.000 0.000 0.195 48 R C 1.759 178.067 176.300 0.014 0.000 0.905 48 R CA 0.457 56.562 56.100 0.009 0.000 1.044 48 R CB -0.356 29.947 30.300 0.006 0.000 1.056 48 R HN 0.455 nan 8.270 nan 0.000 0.535 49 S N 1.189 116.884 115.700 -0.009 0.000 2.460 49 S HA 0.276 4.746 4.470 -0.000 0.000 0.226 49 S C 0.605 175.202 174.600 -0.005 0.000 1.057 49 S CA -0.139 58.057 58.200 -0.006 0.000 0.948 49 S CB 0.170 63.352 63.200 -0.029 0.000 0.822 49 S HN 0.087 nan 8.310 nan 0.000 0.512 50 L N 2.948 124.119 121.223 -0.086 0.000 2.313 50 L HA 0.356 4.696 4.340 -0.000 0.000 0.282 50 L C -0.102 176.830 176.870 0.103 0.000 1.092 50 L CA -0.149 54.594 54.840 -0.161 0.000 0.831 50 L CB 0.325 42.011 42.059 -0.622 0.000 1.159 50 L HN 0.186 nan 8.230 nan 0.000 0.442 51 Q N 2.905 122.909 119.800 0.341 0.000 2.306 51 Q HA 0.370 4.710 4.340 -0.000 0.000 0.265 51 Q C -0.233 176.072 176.000 0.508 0.000 1.022 51 Q CA -0.789 55.222 55.803 0.348 0.000 0.853 51 Q CB 2.483 31.375 28.738 0.256 0.000 1.327 51 Q HN 0.496 nan 8.270 nan 0.000 0.449 52 K N 0.763 121.354 120.400 0.318 0.000 2.374 52 K HA 0.347 4.667 4.320 -0.000 0.000 0.202 52 K C -0.008 176.597 176.600 0.007 0.000 1.040 52 K CA 0.261 56.631 56.287 0.139 0.000 1.085 52 K CB 0.867 33.367 32.500 0.001 0.000 0.873 52 K HN 0.446 nan 8.250 nan 0.000 0.539 53 I N 0.609 121.241 120.570 0.103 0.000 2.498 53 I HA 0.240 4.410 4.170 -0.000 0.000 0.290 53 I C -0.691 175.505 176.117 0.133 0.000 1.032 53 I CA -0.778 60.542 61.300 0.033 0.000 1.073 53 I CB 2.166 40.196 38.000 0.049 0.000 1.251 53 I HN -0.123 nan 8.210 nan 0.000 0.426 54 S N 4.157 119.842 115.700 -0.025 0.000 2.570 54 S HA 0.303 4.773 4.470 -0.000 0.000 0.270 54 S C -1.227 172.828 174.600 -0.909 0.000 1.149 54 S CA -0.705 57.259 58.200 -0.393 0.000 0.837 54 S CB 1.878 64.975 63.200 -0.171 0.000 1.124 54 S HN 0.694 nan 8.310 nan 0.000 0.465 55 E N 2.325 121.698 120.200 -1.377 0.000 2.354 55 E HA 0.343 4.693 4.350 -0.000 0.000 0.269 55 E C 0.021 176.436 176.600 -0.308 0.000 1.036 55 E CA -0.344 55.508 56.400 -0.912 0.000 0.876 55 E CB 0.599 29.897 29.700 -0.669 0.000 1.009 55 E HN 0.665 nan 8.360 nan 0.000 0.416 56 L N 3.242 124.427 121.223 -0.063 0.000 2.519 56 L HA 0.257 4.597 4.340 -0.000 0.000 0.194 56 L C 0.081 177.073 176.870 0.204 0.000 1.072 56 L CA 0.014 54.893 54.840 0.065 0.000 0.845 56 L CB 0.381 42.540 42.059 0.167 0.000 1.138 56 L HN 0.608 nan 8.230 nan 0.000 0.487 57 Y N -0.638 119.692 120.300 0.051 0.000 2.896 57 Y HA 0.164 4.713 4.550 -0.000 0.000 0.317 57 Y C 0.453 176.409 175.900 0.092 0.000 1.444 57 Y CA -1.026 57.117 58.100 0.072 0.000 1.084 57 Y CB 0.792 39.308 38.460 0.094 0.000 1.382 57 Y HN -0.067 nan 8.280 nan 0.000 0.471 58 D N 0.064 120.396 120.400 -0.114 0.000 2.123 58 D HA -0.116 4.524 4.640 -0.000 0.000 0.196 58 D C 1.117 177.477 176.300 0.099 0.000 0.992 58 D CA 1.551 55.534 54.000 -0.028 0.000 0.833 58 D CB 0.156 40.934 40.800 -0.036 0.000 0.954 58 D HN 0.295 nan 8.370 nan 0.000 0.455 59 R N 0.123 120.702 120.500 0.132 0.000 2.432 59 R HA 0.257 4.596 4.340 -0.000 0.000 0.260 59 R C -0.219 176.183 176.300 0.169 0.000 0.935 59 R CA -0.155 55.994 56.100 0.083 0.000 1.080 59 R CB 0.649 30.873 30.300 -0.126 0.000 1.155 59 R HN 0.047 nan 8.270 nan 0.000 0.531 60 V N 0.213 120.268 119.914 0.237 0.000 2.495 60 V HA 0.728 4.848 4.120 -0.000 0.000 0.298 60 V C 0.472 176.744 176.094 0.297 0.000 1.031 60 V CA -0.965 61.498 62.300 0.272 0.000 0.871 60 V CB 1.872 33.855 31.823 0.267 0.000 0.988 60 V HN 0.264 nan 8.190 nan 0.000 0.432 61 G N 2.471 111.498 108.800 0.378 0.000 2.511 61 G HA2 0.764 4.724 3.960 -0.000 0.000 0.318 61 G HA3 0.764 4.724 3.960 -0.000 0.000 0.318 61 G C -1.773 173.306 174.900 0.299 0.000 1.210 61 G CA -0.580 44.739 45.100 0.365 0.000 0.969 61 G HN 0.576 nan 8.290 nan 0.000 0.484 62 F N 0.618 120.466 119.950 -0.170 0.000 2.565 62 F HA 0.765 5.292 4.527 -0.000 0.000 0.313 62 F C -0.356 175.186 175.800 -0.430 0.000 1.091 62 F CA -0.728 57.158 58.000 -0.189 0.000 0.915 62 F CB 2.217 41.156 39.000 -0.102 0.000 1.208 62 F HN 0.788 nan 8.300 nan 0.000 0.453 63 A N 3.827 126.105 122.820 -0.903 0.000 2.520 63 A HA 0.958 5.278 4.320 -0.000 0.000 0.298 63 A C -1.806 175.197 177.584 -0.968 0.000 1.051 63 A CA -0.115 51.480 52.037 -0.737 0.000 0.690 63 A CB 1.321 20.122 19.000 -0.331 0.000 1.281 63 A HN 1.652 nan 8.150 nan 0.000 0.402 64 A N 0.258 122.554 122.820 -0.873 0.000 2.594 64 A HA 1.026 5.346 4.320 -0.000 0.000 0.291 64 A C -0.489 176.642 177.584 -0.755 0.000 1.105 64 A CA -0.066 51.432 52.037 -0.898 0.000 0.694 64 A CB 1.412 19.715 19.000 -1.161 0.000 1.291 64 A HN 2.607 nan 8.150 nan 0.000 0.410 65 A N -0.391 122.158 122.820 -0.450 0.000 2.475 65 A HA 1.015 5.335 4.320 -0.000 0.000 0.301 65 A C 0.249 177.870 177.584 0.062 0.000 1.059 65 A CA 0.250 52.188 52.037 -0.166 0.000 0.710 65 A CB 1.232 20.192 19.000 -0.067 0.000 1.288 65 A HN 2.879 nan 8.150 nan 0.000 0.408 66 G N 0.522 109.470 108.800 0.245 0.000 2.280 66 G HA2 0.128 4.088 3.960 -0.000 0.000 0.277 66 G HA3 0.128 4.088 3.960 -0.000 0.000 0.277 66 G C -0.595 174.512 174.900 0.345 0.000 1.288 66 G CA -0.381 44.883 45.100 0.274 0.000 1.075 66 G HN 0.841 nan 8.290 nan 0.000 0.480 67 K N 0.429 120.932 120.400 0.170 0.000 2.378 67 K HA 0.351 4.671 4.320 -0.000 0.000 0.288 67 K C 1.269 177.703 176.600 -0.277 0.000 1.057 67 K CA -0.180 56.107 56.287 -0.000 0.000 0.971 67 K CB 0.167 32.615 32.500 -0.087 0.000 0.975 67 K HN 0.440 nan 8.250 nan 0.000 0.475 68 F N 5.342 124.968 119.950 -0.540 0.000 2.043 68 F HA -0.333 4.194 4.527 -0.000 0.000 0.297 68 F C 1.753 177.029 175.800 -0.873 0.000 1.121 68 F CA 2.620 59.935 58.000 -1.142 0.000 1.199 68 F CB -0.364 38.323 39.000 -0.522 0.000 0.968 68 F HN 0.833 nan 8.300 nan 0.000 0.478 69 N N -0.557 117.927 118.700 -0.360 0.000 2.192 69 N HA -0.238 4.502 4.740 -0.000 0.000 0.188 69 N C 1.438 176.677 175.510 -0.452 0.000 1.013 69 N CA 1.783 54.625 53.050 -0.346 0.000 0.863 69 N CB -0.618 37.795 38.487 -0.124 0.000 0.990 69 N HN 0.552 nan 8.380 nan 0.000 0.430 70 E N -0.031 119.859 120.200 -0.516 0.000 2.076 70 E HA -0.101 4.248 4.350 -0.000 0.000 0.190 70 E C 1.564 178.053 176.600 -0.185 0.000 0.979 70 E CA 1.117 57.170 56.400 -0.579 0.000 0.807 70 E CB -0.233 28.892 29.700 -0.958 0.000 0.761 70 E HN 0.685 nan 8.360 nan 0.000 0.454 71 F N 1.091 120.967 119.950 -0.125 0.000 2.456 71 F HA 0.132 4.659 4.527 -0.000 0.000 0.298 71 F C 1.564 177.337 175.800 -0.046 0.000 1.104 71 F CA 0.697 58.712 58.000 0.025 0.000 1.435 71 F CB -0.465 38.574 39.000 0.065 0.000 1.078 71 F HN -0.147 nan 8.300 nan 0.000 0.546 72 D N 0.500 120.669 120.400 -0.384 0.000 2.183 72 D HA -0.190 4.450 4.640 -0.000 0.000 0.203 72 D C 2.043 178.237 176.300 -0.176 0.000 0.969 72 D CA 1.138 54.907 54.000 -0.386 0.000 0.842 72 D CB -0.361 39.859 40.800 -0.967 0.000 0.957 72 D HN 0.198 nan 8.370 nan 0.000 0.484 73 N N -0.194 118.433 118.700 -0.122 0.000 2.043 73 N HA -0.143 4.597 4.740 -0.000 0.000 0.193 73 N C 1.634 177.199 175.510 0.092 0.000 1.037 73 N CA 0.809 53.868 53.050 0.015 0.000 0.851 73 N CB -0.165 38.394 38.487 0.119 0.000 1.027 73 N HN 0.187 nan 8.380 nan 0.000 0.422 74 L N 1.725 123.065 121.223 0.195 0.000 2.131 74 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 74 L C 2.517 179.483 176.870 0.161 0.000 1.092 74 L CA 1.126 56.136 54.840 0.285 0.000 0.759 74 L CB -0.998 41.277 42.059 0.360 0.000 0.903 74 L HN 0.192 nan 8.230 nan 0.000 0.435 75 R N -0.414 119.992 120.500 -0.157 0.000 2.073 75 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 75 R C 2.419 178.557 176.300 -0.269 0.000 1.134 75 R CA 1.273 56.980 56.100 -0.654 0.000 0.952 75 R CB -0.035 29.821 30.300 -0.739 0.000 0.850 75 R HN 0.259 nan 8.270 nan 0.000 0.433 76 R N -0.609 119.808 120.500 -0.138 0.000 2.083 76 R HA -0.092 4.248 4.340 -0.000 0.000 0.237 76 R C 2.405 178.693 176.300 -0.020 0.000 1.137 76 R CA 1.443 57.501 56.100 -0.069 0.000 0.951 76 R CB -0.653 29.622 30.300 -0.042 0.000 0.851 76 R HN 0.401 nan 8.270 nan 0.000 0.434 77 G N 0.127 108.939 108.800 0.019 0.000 2.442 77 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.219 77 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.219 77 G C 1.459 176.369 174.900 0.017 0.000 1.141 77 G CA 0.935 46.058 45.100 0.038 0.000 0.763 77 G HN 0.474 nan 8.290 nan 0.000 0.554 78 G N 0.897 109.699 108.800 0.003 0.000 2.394 78 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.215 78 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.215 78 G C 1.760 176.681 174.900 0.034 0.000 1.165 78 G CA 0.658 45.717 45.100 -0.068 0.000 0.784 78 G HN 0.429 nan 8.290 nan 0.000 0.535 79 I N 0.386 120.962 120.570 0.010 0.000 2.286 79 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 79 I C 2.829 178.980 176.117 0.057 0.000 1.115 79 I CA 1.434 62.756 61.300 0.037 0.000 1.392 79 I CB -0.114 37.877 38.000 -0.014 0.000 1.065 79 I HN 0.203 nan 8.210 nan 0.000 0.418 80 Q N 1.032 120.857 119.800 0.042 0.000 2.050 80 Q HA -0.265 4.075 4.340 -0.000 0.000 0.202 80 Q C 2.097 178.120 176.000 0.039 0.000 0.980 80 Q CA 2.047 57.871 55.803 0.035 0.000 0.840 80 Q CB -0.592 28.166 28.738 0.033 0.000 0.898 80 Q HN 0.485 nan 8.270 nan 0.000 0.424 81 F N 0.237 120.144 119.950 -0.071 0.000 2.095 81 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 81 F C 1.947 177.691 175.800 -0.094 0.000 1.104 81 F CA 1.849 59.795 58.000 -0.090 0.000 1.232 81 F CB -0.687 38.221 39.000 -0.154 0.000 0.987 81 F HN 0.167 nan 8.300 nan 0.000 0.475 82 A N -0.037 122.798 122.820 0.026 0.000 1.877 82 A HA -0.182 4.137 4.320 -0.000 0.000 0.216 82 A C 1.975 179.427 177.584 -0.220 0.000 1.186 82 A CA 1.951 53.882 52.037 -0.176 0.000 0.620 82 A CB -1.052 17.912 19.000 -0.061 0.000 0.822 82 A HN 0.454 nan 8.150 nan 0.000 0.443 83 D N -0.629 119.790 120.400 0.032 0.000 2.117 83 D HA -0.086 4.554 4.640 -0.000 0.000 0.197 83 D C 2.011 178.335 176.300 0.041 0.000 0.987 83 D CA 1.807 55.892 54.000 0.143 0.000 0.829 83 D CB -0.624 40.244 40.800 0.114 0.000 0.961 83 D HN 0.382 nan 8.370 nan 0.000 0.460 84 T N 0.899 115.415 114.554 -0.064 0.000 2.746 84 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 84 T C 1.943 176.587 174.700 -0.093 0.000 1.039 84 T CA 0.754 62.812 62.100 -0.070 0.000 1.142 84 T CB 0.164 68.956 68.868 -0.128 0.000 0.866 84 T HN 0.006 nan 8.240 nan 0.000 0.444 85 R N 0.687 121.028 120.500 -0.265 0.000 2.075 85 R HA 0.048 4.388 4.340 -0.000 0.000 0.232 85 R C 2.789 179.086 176.300 -0.007 0.000 1.126 85 R CA 1.393 57.376 56.100 -0.194 0.000 0.963 85 R CB -1.244 28.773 30.300 -0.473 0.000 0.858 85 R HN 0.490 nan 8.270 nan 0.000 0.435 86 G N -0.714 108.049 108.800 -0.061 0.000 2.422 86 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 86 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 86 G C 1.385 176.372 174.900 0.145 0.000 1.140 86 G CA 0.392 45.538 45.100 0.077 0.000 0.775 86 G HN 0.340 nan 8.290 nan 0.000 0.545 87 Y N 1.713 122.018 120.300 0.009 0.000 2.243 87 Y HA 0.250 4.800 4.550 -0.000 0.000 0.293 87 Y C 2.806 178.652 175.900 -0.090 0.000 1.124 87 Y CA 0.906 58.995 58.100 -0.018 0.000 1.159 87 Y CB -0.270 38.172 38.460 -0.029 0.000 1.008 87 Y HN 0.208 nan 8.280 nan 0.000 0.527 88 A N -1.293 121.420 122.820 -0.177 0.000 2.015 88 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 88 A C 0.893 178.035 177.584 -0.737 0.000 1.163 88 A CA 1.443 53.203 52.037 -0.463 0.000 0.646 88 A CB -0.605 18.129 19.000 -0.444 0.000 0.806 88 A HN 0.566 nan 8.150 nan 0.000 0.448 89 Y N -1.855 118.366 120.300 -0.131 0.000 2.641 89 Y HA 0.501 5.051 4.550 -0.000 0.000 0.108 89 Y C 0.187 176.034 175.900 -0.087 0.000 0.887 89 Y CA -0.205 57.834 58.100 -0.102 0.000 1.812 89 Y CB 0.130 38.540 38.460 -0.082 0.000 1.148 89 Y HN 0.211 nan 8.280 nan 0.000 0.271 90 D N -1.624 118.869 120.400 0.155 0.000 2.596 90 D HA 0.353 4.993 4.640 -0.000 0.000 0.234 90 D C 0.310 176.689 176.300 0.132 0.000 1.181 90 D CA -0.506 53.549 54.000 0.092 0.000 0.856 90 D CB 1.509 42.347 40.800 0.063 0.000 1.498 90 D HN 0.159 nan 8.370 nan 0.000 0.446 91 R N 0.587 121.193 120.500 0.177 0.000 2.096 91 R HA -0.077 4.263 4.340 -0.000 0.000 0.240 91 R C 1.648 178.120 176.300 0.287 0.000 1.139 91 R CA 1.065 57.362 56.100 0.328 0.000 0.952 91 R CB -0.161 30.324 30.300 0.307 0.000 0.854 91 R HN 0.345 nan 8.270 nan 0.000 0.436 92 R N 0.623 121.220 120.500 0.162 0.000 2.377 92 R HA -0.076 4.264 4.340 -0.000 0.000 0.207 92 R C 0.800 177.151 176.300 0.085 0.000 1.075 92 R CA 0.691 56.847 56.100 0.093 0.000 1.035 92 R CB 0.029 30.290 30.300 -0.064 0.000 0.857 92 R HN 0.304 nan 8.270 nan 0.000 0.475 93 D N -0.283 120.158 120.400 0.069 0.000 2.350 93 D HA 0.008 4.648 4.640 -0.000 0.000 0.213 93 D C -0.148 176.141 176.300 -0.019 0.000 1.031 93 D CA 0.419 54.424 54.000 0.008 0.000 0.861 93 D CB 0.627 41.416 40.800 -0.019 0.000 0.926 93 D HN -0.056 nan 8.370 nan 0.000 0.520 94 V N 2.033 121.941 119.914 -0.010 0.000 2.432 94 V HA 0.216 4.336 4.120 -0.000 0.000 0.271 94 V C 0.737 176.855 176.094 0.040 0.000 1.046 94 V CA -0.196 62.047 62.300 -0.096 0.000 0.945 94 V CB 1.213 32.752 31.823 -0.473 0.000 0.992 94 V HN 0.107 nan 8.190 nan 0.000 0.471 95 T N 1.368 115.945 114.554 0.039 0.000 2.924 95 T HA 0.573 4.923 4.350 -0.000 0.000 0.291 95 T C 1.215 175.953 174.700 0.064 0.000 1.045 95 T CA 0.022 62.169 62.100 0.079 0.000 1.015 95 T CB 1.897 70.803 68.868 0.064 0.000 1.103 95 T HN 0.615 nan 8.240 nan 0.000 0.496 96 G N 0.448 109.310 108.800 0.102 0.000 2.418 96 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 96 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 96 G C 1.431 176.280 174.900 -0.085 0.000 1.158 96 G CA 0.706 45.872 45.100 0.110 0.000 0.771 96 G HN 0.879 nan 8.290 nan 0.000 0.545 97 R N 0.180 120.600 120.500 -0.134 0.000 2.127 97 R HA -0.081 4.259 4.340 -0.000 0.000 0.238 97 R C 2.461 178.572 176.300 -0.315 0.000 1.134 97 R CA 1.649 57.494 56.100 -0.425 0.000 0.975 97 R CB -0.322 29.907 30.300 -0.118 0.000 0.865 97 R HN 0.434 nan 8.270 nan 0.000 0.447 98 Q N -0.156 119.555 119.800 -0.150 0.000 2.083 98 Q HA -0.087 4.253 4.340 -0.000 0.000 0.198 98 Q C 2.080 177.954 176.000 -0.211 0.000 0.969 98 Q CA 0.858 56.593 55.803 -0.114 0.000 0.838 98 Q CB 0.128 28.875 28.738 0.015 0.000 0.900 98 Q HN 0.298 nan 8.270 nan 0.000 0.436 99 L N -0.028 121.096 121.223 -0.165 0.000 2.093 99 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 99 L C 2.283 179.018 176.870 -0.225 0.000 1.085 99 L CA 1.487 56.181 54.840 -0.243 0.000 0.755 99 L CB -1.428 40.617 42.059 -0.023 0.000 0.904 99 L HN 0.165 nan 8.230 nan 0.000 0.435 100 A N -0.172 122.552 122.820 -0.160 0.000 1.898 100 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 100 A C 2.148 179.651 177.584 -0.135 0.000 1.181 100 A CA 1.600 53.582 52.037 -0.091 0.000 0.620 100 A CB -0.572 18.190 19.000 -0.396 0.000 0.819 100 A HN 0.429 nan 8.150 nan 0.000 0.442 101 N N 0.467 119.020 118.700 -0.245 0.000 2.104 101 N HA -0.133 4.607 4.740 -0.000 0.000 0.190 101 N C 1.639 177.013 175.510 -0.226 0.000 1.024 101 N CA 1.783 54.711 53.050 -0.204 0.000 0.853 101 N CB -0.372 37.996 38.487 -0.199 0.000 1.008 101 N HN 0.193 nan 8.380 nan 0.000 0.424 102 V N 0.458 120.136 119.914 -0.393 0.000 2.427 102 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 102 V C 1.790 177.681 176.094 -0.338 0.000 1.051 102 V CA 1.279 63.265 62.300 -0.525 0.000 1.048 102 V CB -0.717 30.452 31.823 -1.089 0.000 0.666 102 V HN 0.256 nan 8.190 nan 0.000 0.456 103 Y N 0.591 120.776 120.300 -0.191 0.000 2.200 103 Y HA -0.109 4.441 4.550 -0.000 0.000 0.290 103 Y C 2.512 178.363 175.900 -0.082 0.000 1.137 103 Y CA 0.906 58.950 58.100 -0.093 0.000 1.163 103 Y CB -1.160 37.286 38.460 -0.024 0.000 0.988 103 Y HN 0.188 nan 8.280 nan 0.000 0.518 104 A N -0.138 122.718 122.820 0.060 0.000 1.883 104 A HA -0.332 3.988 4.320 -0.000 0.000 0.217 104 A C 2.237 179.807 177.584 -0.025 0.000 1.186 104 A CA 2.153 54.189 52.037 -0.002 0.000 0.624 104 A CB -0.977 18.001 19.000 -0.036 0.000 0.822 104 A HN 0.543 nan 8.150 nan 0.000 0.444 105 Q N -1.014 118.754 119.800 -0.052 0.000 2.124 105 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 105 Q C 1.996 177.974 176.000 -0.036 0.000 0.977 105 Q CA 2.049 57.821 55.803 -0.052 0.000 0.850 105 Q CB -0.240 28.451 28.738 -0.079 0.000 0.901 105 Q HN 0.649 nan 8.270 nan 0.000 0.429 106 T N 1.057 115.591 114.554 -0.033 0.000 2.737 106 T HA -0.081 4.269 4.350 -0.000 0.000 0.265 106 T C 1.796 176.483 174.700 -0.023 0.000 1.038 106 T CA 1.063 63.148 62.100 -0.026 0.000 1.144 106 T CB -0.181 68.686 68.868 -0.003 0.000 0.866 106 T HN 0.224 nan 8.240 nan 0.000 0.434 107 L N 0.815 122.046 121.223 0.014 0.000 2.083 107 L HA 0.007 4.347 4.340 -0.000 0.000 0.209 107 L C 3.003 179.907 176.870 0.057 0.000 1.083 107 L CA 1.240 56.094 54.840 0.023 0.000 0.752 107 L CB -0.947 41.144 42.059 0.054 0.000 0.899 107 L HN 0.375 nan 8.230 nan 0.000 0.433 108 G N -0.803 108.012 108.800 0.024 0.000 2.440 108 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 108 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 108 G C 1.569 176.524 174.900 0.092 0.000 1.154 108 G CA 1.416 46.541 45.100 0.042 0.000 0.767 108 G HN 0.297 nan 8.290 nan 0.000 0.552 109 T N 1.175 115.753 114.554 0.040 0.000 2.777 109 T HA 0.011 4.361 4.350 -0.000 0.000 0.266 109 T C 2.400 177.116 174.700 0.028 0.000 1.040 109 T CA 0.843 62.960 62.100 0.028 0.000 1.141 109 T CB -0.114 68.751 68.868 -0.004 0.000 0.868 109 T HN 0.249 nan 8.240 nan 0.000 0.444 110 I N 0.377 120.945 120.570 -0.004 0.000 2.142 110 I HA -0.152 4.018 4.170 -0.000 0.000 0.240 110 I C 2.137 178.289 176.117 0.057 0.000 1.078 110 I CA 1.422 62.695 61.300 -0.045 0.000 1.343 110 I CB -0.419 37.441 38.000 -0.233 0.000 1.046 110 I HN 0.139 nan 8.210 nan 0.000 0.405 111 F N 1.515 121.472 119.950 0.012 0.000 2.154 111 F HA -0.282 4.245 4.527 -0.000 0.000 0.301 111 F C 2.426 178.260 175.800 0.056 0.000 1.087 111 F CA 2.087 60.133 58.000 0.076 0.000 1.274 111 F CB -0.305 38.758 39.000 0.105 0.000 1.009 111 F HN -0.023 nan 8.300 nan 0.000 0.485 112 T N -0.919 113.714 114.554 0.132 0.000 3.010 112 T HA -0.020 4.330 4.350 -0.000 0.000 0.252 112 T C 1.529 176.223 174.700 -0.010 0.000 1.047 112 T CA 1.038 63.171 62.100 0.055 0.000 1.140 112 T CB 0.022 68.959 68.868 0.114 0.000 0.885 112 T HN 0.157 nan 8.240 nan 0.000 0.464 113 E N 1.105 121.304 120.200 -0.002 0.000 2.431 113 E HA 0.193 4.542 4.350 -0.000 0.000 0.200 113 E C 0.660 177.248 176.600 -0.019 0.000 0.995 113 E CA 0.191 56.584 56.400 -0.011 0.000 0.915 113 E CB 0.261 29.960 29.700 -0.001 0.000 0.930 113 E HN 0.575 nan 8.360 nan 0.000 0.496 114 Q N -0.123 119.663 119.800 -0.024 0.000 2.221 114 Q HA 0.502 4.842 4.340 -0.000 0.000 0.242 114 Q C 0.989 176.976 176.000 -0.022 0.000 0.940 114 Q CA -0.069 55.728 55.803 -0.009 0.000 0.896 114 Q CB 1.575 30.325 28.738 0.020 0.000 1.226 114 Q HN 0.008 nan 8.270 nan 0.000 0.463 115 A N 2.434 125.251 122.820 -0.005 0.000 1.892 115 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 115 A C 0.806 178.374 177.584 -0.025 0.000 1.188 115 A CA 1.647 53.675 52.037 -0.015 0.000 0.631 115 A CB -0.007 18.993 19.000 -0.001 0.000 0.822 115 A HN 0.574 nan 8.150 nan 0.000 0.447 116 K N 0.350 120.753 120.400 0.006 0.000 2.376 116 K HA 0.385 4.705 4.320 -0.000 0.000 0.257 116 K C -2.975 173.664 176.600 0.065 0.000 0.939 116 K CA -2.468 53.823 56.287 0.007 0.000 0.809 116 K CB 1.877 34.388 32.500 0.019 0.000 1.121 116 K HN 0.079 nan 8.250 nan 0.000 0.425 117 P HA -0.074 nan 4.420 nan 0.000 0.270 117 P C -0.856 176.632 177.300 0.314 0.000 1.227 117 P CA -0.100 63.087 63.100 0.145 0.000 0.788 117 P CB 0.358 32.110 31.700 0.087 0.000 0.926 118 Y N 0.290 120.687 120.300 0.160 0.000 2.335 118 Y HA 0.097 4.647 4.550 -0.000 0.000 0.331 118 Y C 1.202 177.189 175.900 0.145 0.000 1.094 118 Y CA -0.214 57.967 58.100 0.136 0.000 1.253 118 Y CB 0.147 38.698 38.460 0.152 0.000 1.203 118 Y HN 0.362 nan 8.280 nan 0.000 0.508 119 E N 3.590 123.879 120.200 0.147 0.000 1.979 119 E HA 0.363 4.713 4.350 -0.000 0.000 0.285 119 E C -0.799 175.892 176.600 0.150 0.000 1.188 119 E CA -0.332 56.127 56.400 0.099 0.000 1.214 119 E CB 0.082 29.799 29.700 0.028 0.000 1.210 119 E HN 0.395 nan 8.360 nan 0.000 0.477 120 V N -1.319 118.731 119.914 0.227 0.000 3.188 120 V HA 0.587 4.707 4.120 -0.000 0.000 0.305 120 V C -1.048 175.150 176.094 0.174 0.000 1.232 120 V CA -1.043 61.390 62.300 0.221 0.000 1.043 120 V CB 2.457 34.454 31.823 0.291 0.000 1.068 120 V HN 0.321 nan 8.190 nan 0.000 0.439 121 E N 1.414 121.655 120.200 0.068 0.000 2.278 121 E HA 0.720 5.070 4.350 -0.000 0.000 0.272 121 E C -1.814 174.706 176.600 -0.134 0.000 0.890 121 E CA -0.727 55.677 56.400 0.006 0.000 0.770 121 E CB 2.144 31.857 29.700 0.022 0.000 1.212 121 E HN 0.838 nan 8.360 nan 0.000 0.415 122 L N 2.549 123.671 121.223 -0.169 0.000 2.333 122 L HA 0.696 5.036 4.340 -0.000 0.000 0.269 122 L C -0.690 176.038 176.870 -0.237 0.000 1.010 122 L CA -1.229 53.405 54.840 -0.343 0.000 0.818 122 L CB 1.992 43.785 42.059 -0.443 0.000 1.306 122 L HN 0.577 nan 8.230 nan 0.000 0.430 123 C N 2.455 121.573 119.300 -0.303 0.000 2.397 123 C HA 0.768 5.228 4.460 -0.000 0.000 0.325 123 C C -0.510 174.481 174.990 0.001 0.000 1.201 123 C CA -0.337 58.639 59.018 -0.070 0.000 1.377 123 C CB 1.003 28.763 27.740 0.033 0.000 2.038 123 C HN 0.563 nan 8.230 nan 0.000 0.457 124 V N 5.703 125.725 119.914 0.181 0.000 2.459 124 V HA 0.852 4.972 4.120 -0.000 0.000 0.295 124 V C 0.484 176.814 176.094 0.393 0.000 1.029 124 V CA 0.007 62.490 62.300 0.305 0.000 0.874 124 V CB 1.427 33.441 31.823 0.318 0.000 0.985 124 V HN 1.172 nan 8.190 nan 0.000 0.438 125 A N 4.108 127.185 122.820 0.428 0.000 2.401 125 A HA 0.901 5.221 4.320 -0.000 0.000 0.310 125 A C -0.751 177.028 177.584 0.325 0.000 1.075 125 A CA -0.622 51.633 52.037 0.363 0.000 0.746 125 A CB 1.785 20.986 19.000 0.336 0.000 1.277 125 A HN 0.845 nan 8.150 nan 0.000 0.425 126 E N 0.829 121.173 120.200 0.240 0.000 2.292 126 E HA 0.602 4.951 4.350 -0.000 0.000 0.272 126 E C -1.143 175.522 176.600 0.109 0.000 0.881 126 E CA -0.726 55.786 56.400 0.187 0.000 0.754 126 E CB 2.087 31.903 29.700 0.193 0.000 1.201 126 E HN 0.894 nan 8.360 nan 0.000 0.425 127 V N 0.591 120.547 119.914 0.070 0.000 3.103 127 V HA 0.923 5.042 4.120 -0.000 0.000 0.318 127 V C 0.327 176.406 176.094 -0.025 0.000 1.114 127 V CA -0.511 61.801 62.300 0.020 0.000 1.020 127 V CB 1.160 32.992 31.823 0.015 0.000 1.085 127 V HN 0.868 nan 8.190 nan 0.000 0.446 128 A N 0.905 123.713 122.820 -0.020 0.000 2.429 128 A HA 0.336 4.655 4.320 -0.000 0.000 0.242 128 A C 0.386 177.947 177.584 -0.039 0.000 1.088 128 A CA -0.129 51.901 52.037 -0.011 0.000 0.784 128 A CB -0.439 18.570 19.000 0.014 0.000 1.038 128 A HN 1.002 nan 8.150 nan 0.000 0.501 129 H N -0.718 118.400 119.070 0.080 0.000 2.607 129 H HA 0.099 4.655 4.556 -0.000 0.000 0.367 129 H C -0.301 175.097 175.328 0.116 0.000 1.181 129 H CA 0.411 56.526 56.048 0.112 0.000 1.402 129 H CB 0.391 30.215 29.762 0.103 0.000 1.474 129 H HN 0.657 nan 8.280 nan 0.000 0.596 130 Y N 0.617 121.011 120.300 0.156 0.000 2.904 130 Y HA -0.066 4.484 4.550 -0.000 0.000 0.336 130 Y C 1.485 177.432 175.900 0.078 0.000 1.263 130 Y CA 1.317 59.471 58.100 0.091 0.000 1.547 130 Y CB 0.033 38.541 38.460 0.081 0.000 1.272 130 Y HN 0.959 nan 8.280 nan 0.000 0.596 131 G N 3.728 112.057 108.800 -0.786 0.000 2.212 131 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.267 131 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.267 131 G C 0.138 174.918 174.900 -0.200 0.000 1.002 131 G CA 0.603 45.369 45.100 -0.556 0.000 0.729 131 G HN 0.811 nan 8.290 nan 0.000 0.517 132 E N -0.229 119.912 120.200 -0.099 0.000 2.243 132 E HA 0.714 5.064 4.350 -0.000 0.000 0.260 132 E C 0.080 176.663 176.600 -0.028 0.000 0.985 132 E CA -0.168 56.221 56.400 -0.018 0.000 0.858 132 E CB 1.180 30.922 29.700 0.071 0.000 1.210 132 E HN 0.323 nan 8.360 nan 0.000 0.411 133 T N 0.360 114.908 114.554 -0.010 0.000 2.840 133 T HA 0.594 4.944 4.350 -0.000 0.000 0.287 133 T C -0.706 173.996 174.700 0.002 0.000 0.991 133 T CA -0.907 61.183 62.100 -0.016 0.000 0.964 133 T CB 1.238 70.093 68.868 -0.022 0.000 0.954 133 T HN 0.456 nan 8.240 nan 0.000 0.438 134 K N 1.943 122.343 120.400 0.000 0.000 2.589 134 K HA 0.341 4.661 4.320 -0.000 0.000 0.265 134 K C -1.101 175.500 176.600 0.001 0.000 0.935 134 K CA -0.784 55.509 56.287 0.011 0.000 0.850 134 K CB 2.366 34.886 32.500 0.033 0.000 1.372 134 K HN 0.750 nan 8.250 nan 0.000 0.420 135 R N 3.781 124.284 120.500 0.004 0.000 2.491 135 R HA 0.231 4.571 4.340 -0.000 0.000 0.283 135 R C -2.199 174.102 176.300 0.001 0.000 1.072 135 R CA -0.953 55.148 56.100 0.001 0.000 1.048 135 R CB 0.392 30.698 30.300 0.010 0.000 0.983 135 R HN 0.327 nan 8.270 nan 0.000 0.450 136 P HA -0.059 nan 4.420 nan 0.000 0.269 136 P C -1.149 176.146 177.300 -0.008 0.000 1.211 136 P CA 0.427 63.526 63.100 -0.001 0.000 0.781 136 P CB 0.525 32.217 31.700 -0.014 0.000 0.877 137 E N 0.847 121.049 120.200 0.003 0.000 2.238 137 E HA 0.562 4.912 4.350 -0.000 0.000 0.267 137 E C -0.930 175.612 176.600 -0.096 0.000 0.887 137 E CA -0.624 55.728 56.400 -0.081 0.000 0.769 137 E CB 1.347 31.059 29.700 0.020 0.000 1.187 137 E HN 0.271 nan 8.360 nan 0.000 0.416 138 L N 2.931 123.976 121.223 -0.297 0.000 2.410 138 L HA 0.539 4.879 4.340 -0.000 0.000 0.270 138 L C -1.351 175.292 176.870 -0.379 0.000 0.983 138 L CA -0.868 53.868 54.840 -0.172 0.000 0.822 138 L CB 1.076 43.075 42.059 -0.101 0.000 1.285 138 L HN 0.539 nan 8.230 nan 0.000 0.409 139 Y N 1.305 121.627 120.300 0.035 0.000 2.499 139 Y HA 0.639 5.189 4.550 -0.000 0.000 0.347 139 Y C -0.243 175.658 175.900 0.002 0.000 0.987 139 Y CA -0.769 57.339 58.100 0.014 0.000 1.044 139 Y CB 2.364 40.845 38.460 0.035 0.000 1.245 139 Y HN 0.467 nan 8.280 nan 0.000 0.461 140 R N 2.515 123.087 120.500 0.120 0.000 2.599 140 R HA 0.797 5.137 4.340 -0.000 0.000 0.295 140 R C -2.076 174.243 176.300 0.032 0.000 0.963 140 R CA -0.559 55.567 56.100 0.043 0.000 0.883 140 R CB 0.970 31.270 30.300 0.001 0.000 1.171 140 R HN 0.707 nan 8.270 nan 0.000 0.450 141 I N 2.222 122.788 120.570 -0.007 0.000 2.646 141 I HA 0.418 4.588 4.170 -0.000 0.000 0.299 141 I C 0.156 176.242 176.117 -0.052 0.000 1.036 141 I CA -0.389 60.896 61.300 -0.024 0.000 1.074 141 I CB 2.327 40.326 38.000 -0.002 0.000 1.258 141 I HN 0.816 nan 8.210 nan 0.000 0.430 142 T N 0.672 115.170 114.554 -0.093 0.000 2.907 142 T HA 0.397 4.747 4.350 -0.000 0.000 0.290 142 T C 0.938 175.548 174.700 -0.149 0.000 1.066 142 T CA -0.444 61.577 62.100 -0.132 0.000 1.012 142 T CB 0.838 69.530 68.868 -0.295 0.000 1.184 142 T HN 0.598 nan 8.240 nan 0.000 0.522 143 Y N 0.782 121.078 120.300 -0.007 0.000 2.207 143 Y HA -0.069 4.481 4.550 -0.000 0.000 0.287 143 Y C 1.905 177.721 175.900 -0.140 0.000 1.156 143 Y CA 1.808 59.944 58.100 0.061 0.000 1.182 143 Y CB -1.269 37.294 38.460 0.171 0.000 0.979 143 Y HN 0.793 nan 8.280 nan 0.000 0.521 144 D N -0.103 119.548 120.400 -1.248 0.000 2.263 144 D HA 0.006 4.646 4.640 -0.000 0.000 0.208 144 D C 1.961 177.900 176.300 -0.602 0.000 0.971 144 D CA 1.787 55.008 54.000 -1.297 0.000 0.867 144 D CB -0.369 39.709 40.800 -1.203 0.000 0.929 144 D HN 0.626 nan 8.370 nan 0.000 0.492 145 G N -0.983 107.594 108.800 -0.371 0.000 2.179 145 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 145 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 145 G C 0.334 175.134 174.900 -0.166 0.000 0.990 145 G CA 0.127 45.118 45.100 -0.182 0.000 0.646 145 G HN 0.423 nan 8.290 nan 0.000 0.517 146 S N 0.225 115.787 115.700 -0.230 0.000 2.572 146 S HA 0.585 5.055 4.470 -0.000 0.000 0.279 146 S C 0.256 174.792 174.600 -0.107 0.000 1.341 146 S CA 0.495 58.596 58.200 -0.165 0.000 1.043 146 S CB 1.673 64.755 63.200 -0.197 0.000 0.887 146 S HN 0.916 nan 8.310 nan 0.000 0.516 147 I N 0.939 121.473 120.570 -0.061 0.000 2.730 147 I HA 0.771 4.941 4.170 -0.000 0.000 0.298 147 I C -1.001 175.121 176.117 0.008 0.000 1.089 147 I CA -0.878 60.417 61.300 -0.008 0.000 1.041 147 I CB 1.683 39.693 38.000 0.018 0.000 1.235 147 I HN 0.690 nan 8.210 nan 0.000 0.423 148 A N 4.737 127.578 122.820 0.035 0.000 2.435 148 A HA 0.487 4.807 4.320 -0.000 0.000 0.304 148 A C -1.575 176.014 177.584 0.007 0.000 1.064 148 A CA -0.570 51.468 52.037 0.002 0.000 0.727 148 A CB 1.513 20.486 19.000 -0.045 0.000 1.284 148 A HN 0.701 nan 8.150 nan 0.000 0.415 149 D N 1.808 122.171 120.400 -0.062 0.000 2.428 149 D HA 0.291 4.931 4.640 -0.000 0.000 0.221 149 D C -0.628 175.520 176.300 -0.254 0.000 1.123 149 D CA 0.082 53.953 54.000 -0.214 0.000 0.869 149 D CB 0.718 41.426 40.800 -0.154 0.000 1.032 149 D HN 0.358 nan 8.370 nan 0.000 0.506 150 E N 4.027 124.049 120.200 -0.296 0.000 2.197 150 E HA 0.217 4.567 4.350 -0.000 0.000 0.281 150 E C -1.533 174.869 176.600 -0.330 0.000 0.995 150 E CA -1.829 54.387 56.400 -0.308 0.000 0.808 150 E CB 1.877 31.417 29.700 -0.267 0.000 1.093 150 E HN 0.344 nan 8.360 nan 0.000 0.394 151 P HA 0.048 nan 4.420 nan 0.000 0.234 151 P C 0.457 177.665 177.300 -0.155 0.000 1.175 151 P CA 1.022 63.918 63.100 -0.339 0.000 0.801 151 P CB 0.627 32.031 31.700 -0.494 0.000 0.891 152 H N -1.756 117.078 119.070 -0.394 0.000 2.545 152 H HA 0.259 4.815 4.556 -0.000 0.000 0.251 152 H C 0.316 175.641 175.328 -0.005 0.000 0.934 152 H CA -0.178 55.691 56.048 -0.297 0.000 1.116 152 H CB 0.587 29.640 29.762 -1.182 0.000 1.439 152 H HN 0.095 nan 8.280 nan 0.000 0.445 153 F N -0.866 119.104 119.950 0.033 0.000 2.713 153 F HA 0.639 5.166 4.527 -0.000 0.000 0.311 153 F C -1.963 173.828 175.800 -0.014 0.000 1.141 153 F CA -1.430 56.596 58.000 0.045 0.000 0.939 153 F CB 1.072 40.135 39.000 0.104 0.000 1.325 153 F HN -0.321 nan 8.300 nan 0.000 0.453 154 V N 1.573 121.669 119.914 0.304 0.000 2.841 154 V HA 0.790 4.910 4.120 -0.000 0.000 0.310 154 V C -1.191 175.026 176.094 0.205 0.000 1.090 154 V CA -0.850 61.561 62.300 0.184 0.000 0.930 154 V CB 2.065 33.935 31.823 0.078 0.000 1.014 154 V HN 0.828 nan 8.190 nan 0.000 0.425 155 V N 5.157 125.166 119.914 0.158 0.000 2.638 155 V HA 0.674 4.794 4.120 -0.000 0.000 0.306 155 V C -0.464 175.665 176.094 0.058 0.000 1.052 155 V CA -0.370 61.990 62.300 0.100 0.000 0.885 155 V CB 1.835 33.714 31.823 0.094 0.000 0.999 155 V HN 0.913 nan 8.190 nan 0.000 0.424 156 M N 2.752 122.372 119.600 0.033 0.000 2.531 156 M HA 0.843 5.323 4.480 -0.000 0.000 0.286 156 M C 0.078 176.385 176.300 0.011 0.000 1.232 156 M CA -0.458 54.851 55.300 0.014 0.000 0.877 156 M CB 2.466 35.053 32.600 -0.021 0.000 1.726 156 M HN 0.956 nan 8.290 nan 0.000 0.463 157 G N 0.606 109.419 108.800 0.022 0.000 2.777 157 G HA2 0.370 4.330 3.960 -0.000 0.000 0.686 157 G HA3 0.370 4.330 3.960 -0.000 0.000 0.686 157 G C 0.094 175.013 174.900 0.031 0.000 1.177 157 G CA -0.110 45.007 45.100 0.029 0.000 0.775 157 G HN 1.740 nan 8.290 nan 0.000 0.613 158 G N 0.377 109.198 108.800 0.035 0.000 2.582 158 G HA2 0.240 4.200 3.960 -0.000 0.000 0.288 158 G HA3 0.240 4.200 3.960 -0.000 0.000 0.288 158 G C 0.787 175.703 174.900 0.028 0.000 1.247 158 G CA 1.422 46.540 45.100 0.030 0.000 0.972 158 G HN 2.806 nan 8.290 nan 0.000 0.557 159 T N -1.968 112.599 114.554 0.022 0.000 2.762 159 T HA 0.561 4.911 4.350 -0.000 0.000 0.303 159 T C 1.463 176.174 174.700 0.019 0.000 0.977 159 T CA 0.759 62.871 62.100 0.020 0.000 0.961 159 T CB 1.056 69.934 68.868 0.016 0.000 0.944 159 T HN 1.484 nan 8.240 nan 0.000 0.481 160 T N 0.417 114.986 114.554 0.025 0.000 2.937 160 T HA -0.046 4.304 4.350 -0.000 0.000 0.260 160 T C 1.636 176.350 174.700 0.024 0.000 1.051 160 T CA 0.176 62.292 62.100 0.027 0.000 1.141 160 T CB -0.194 68.697 68.868 0.038 0.000 0.879 160 T HN 0.482 nan 8.240 nan 0.000 0.459 161 E N 2.437 122.651 120.200 0.024 0.000 2.082 161 E HA -0.149 4.200 4.350 -0.000 0.000 0.215 161 E C -0.131 176.476 176.600 0.012 0.000 1.048 161 E CA 1.990 58.403 56.400 0.022 0.000 0.869 161 E CB -2.021 27.690 29.700 0.019 0.000 0.773 161 E HN 0.430 nan 8.360 nan 0.000 0.466 162 P HA -0.124 nan 4.420 nan 0.000 0.215 162 P C 1.794 179.083 177.300 -0.018 0.000 1.157 162 P CA 1.247 64.345 63.100 -0.004 0.000 0.874 162 P CB -0.159 31.539 31.700 -0.003 0.000 0.790 163 I N -1.110 119.448 120.570 -0.021 0.000 2.315 163 I HA -0.227 3.942 4.170 -0.000 0.000 0.248 163 I C 2.332 178.400 176.117 -0.081 0.000 1.117 163 I CA 1.330 62.602 61.300 -0.047 0.000 1.404 163 I CB -1.036 36.945 38.000 -0.032 0.000 1.071 163 I HN -0.088 nan 8.210 nan 0.000 0.419 164 A N 1.851 124.651 122.820 -0.032 0.000 1.841 164 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 164 A C 2.147 179.710 177.584 -0.035 0.000 1.199 164 A CA 2.145 54.180 52.037 -0.002 0.000 0.621 164 A CB -0.865 18.184 19.000 0.081 0.000 0.835 164 A HN 0.425 nan 8.150 nan 0.000 0.445 165 N N 0.504 119.202 118.700 -0.002 0.000 2.069 165 N HA -0.178 4.561 4.740 -0.000 0.000 0.191 165 N C 1.928 177.418 175.510 -0.033 0.000 1.031 165 N CA 1.698 54.750 53.050 0.003 0.000 0.852 165 N CB -0.728 37.765 38.487 0.009 0.000 1.018 165 N HN 0.494 nan 8.380 nan 0.000 0.423 166 A N 1.293 124.079 122.820 -0.056 0.000 1.986 166 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 166 A C 2.394 179.912 177.584 -0.110 0.000 1.171 166 A CA 1.159 53.155 52.037 -0.068 0.000 0.640 166 A CB -0.663 18.296 19.000 -0.068 0.000 0.811 166 A HN 0.238 nan 8.150 nan 0.000 0.451 167 L N -1.494 119.598 121.223 -0.218 0.000 2.162 167 L HA -0.030 4.310 4.340 -0.000 0.000 0.205 167 L C 2.479 179.227 176.870 -0.203 0.000 1.086 167 L CA 1.247 55.867 54.840 -0.366 0.000 0.778 167 L CB -0.276 41.229 42.059 -0.924 0.000 0.928 167 L HN 0.377 nan 8.230 nan 0.000 0.446 168 K N -0.068 120.280 120.400 -0.086 0.000 2.360 168 K HA -0.182 4.138 4.320 -0.000 0.000 0.201 168 K C 1.705 178.383 176.600 0.129 0.000 1.046 168 K CA 1.077 57.462 56.287 0.164 0.000 0.940 168 K CB 0.268 32.865 32.500 0.162 0.000 0.748 168 K HN 0.307 nan 8.250 nan 0.000 0.465 169 E N -0.540 119.693 120.200 0.056 0.000 2.132 169 E HA -0.038 4.312 4.350 -0.000 0.000 0.193 169 E C 1.934 178.566 176.600 0.053 0.000 0.951 169 E CA 1.008 57.439 56.400 0.052 0.000 0.843 169 E CB 0.135 29.847 29.700 0.019 0.000 0.807 169 E HN 0.301 nan 8.360 nan 0.000 0.467 170 S N 0.462 116.174 115.700 0.019 0.000 2.447 170 S HA -0.127 4.343 4.470 -0.000 0.000 0.233 170 S C 0.991 175.608 174.600 0.028 0.000 1.006 170 S CA 0.053 58.253 58.200 0.000 0.000 0.957 170 S CB -0.696 62.477 63.200 -0.044 0.000 0.773 170 S HN 0.233 nan 8.310 nan 0.000 0.507 171 Y N 2.978 123.264 120.300 -0.023 0.000 2.729 171 Y HA 0.318 4.868 4.550 -0.000 0.000 0.331 171 Y C 0.119 176.016 175.900 -0.004 0.000 1.208 171 Y CA -0.146 57.965 58.100 0.019 0.000 1.521 171 Y CB -0.104 38.464 38.460 0.180 0.000 1.233 171 Y HN 0.287 nan 8.280 nan 0.000 0.539 172 A N 6.639 129.168 122.820 -0.485 0.000 2.414 172 A HA 0.343 4.663 4.320 -0.000 0.000 0.286 172 A C -0.712 176.530 177.584 -0.569 0.000 1.073 172 A CA -0.871 50.950 52.037 -0.361 0.000 0.727 172 A CB 0.592 19.486 19.000 -0.177 0.000 1.215 172 A HN 0.817 nan 8.150 nan 0.000 0.430 173 E N 1.569 121.481 120.200 -0.481 0.000 2.437 173 E HA 0.057 4.407 4.350 -0.000 0.000 0.263 173 E C 0.102 176.586 176.600 -0.193 0.000 1.030 173 E CA 0.500 56.691 56.400 -0.349 0.000 0.934 173 E CB 0.128 29.737 29.700 -0.151 0.000 0.943 173 E HN 0.775 nan 8.360 nan 0.000 0.444 174 N N -0.684 117.933 118.700 -0.138 0.000 2.800 174 N HA -0.230 4.510 4.740 -0.000 0.000 0.250 174 N C -0.445 175.037 175.510 -0.047 0.000 1.078 174 N CA 0.012 53.017 53.050 -0.075 0.000 0.804 174 N CB -1.141 37.309 38.487 -0.062 0.000 1.135 174 N HN 0.486 nan 8.380 nan 0.000 0.565 175 A N 1.297 124.075 122.820 -0.071 0.000 2.520 175 A HA 0.396 4.715 4.320 -0.000 0.000 0.235 175 A C 1.099 178.716 177.584 0.057 0.000 1.065 175 A CA 0.510 52.519 52.037 -0.048 0.000 0.764 175 A CB 0.354 19.291 19.000 -0.106 0.000 1.002 175 A HN 0.500 nan 8.150 nan 0.000 0.502 176 S N 1.376 117.094 115.700 0.031 0.000 2.626 176 S HA 0.223 4.693 4.470 -0.000 0.000 0.257 176 S C 1.163 175.780 174.600 0.028 0.000 1.288 176 S CA 0.158 58.406 58.200 0.080 0.000 0.980 176 S CB 0.222 63.436 63.200 0.025 0.000 0.975 176 S HN 1.196 nan 8.310 nan 0.000 0.577 177 L N 1.144 122.365 121.223 -0.004 0.000 1.989 177 L HA -0.033 4.307 4.340 -0.000 0.000 0.211 177 L C 2.580 179.298 176.870 -0.254 0.000 1.071 177 L CA 2.540 57.185 54.840 -0.325 0.000 0.749 177 L CB -1.831 40.124 42.059 -0.174 0.000 0.890 177 L HN 0.958 nan 8.230 nan 0.000 0.431 178 T N -0.445 114.032 114.554 -0.128 0.000 2.684 178 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 178 T C 1.578 176.215 174.700 -0.105 0.000 1.036 178 T CA 1.592 63.630 62.100 -0.103 0.000 1.148 178 T CB -0.448 68.383 68.868 -0.062 0.000 0.863 178 T HN 0.434 nan 8.240 nan 0.000 0.436 179 D N 1.240 121.585 120.400 -0.093 0.000 2.117 179 D HA -0.043 4.597 4.640 -0.000 0.000 0.197 179 D C 2.428 178.658 176.300 -0.115 0.000 0.987 179 D CA 1.298 55.246 54.000 -0.088 0.000 0.829 179 D CB -0.294 40.463 40.800 -0.072 0.000 0.961 179 D HN 0.416 nan 8.370 nan 0.000 0.460 180 A N 1.051 123.777 122.820 -0.155 0.000 1.902 180 A HA -0.146 4.173 4.320 -0.000 0.000 0.217 180 A C 2.166 179.644 177.584 -0.178 0.000 1.181 180 A CA 0.906 52.833 52.037 -0.184 0.000 0.623 180 A CB -0.695 18.136 19.000 -0.281 0.000 0.818 180 A HN 0.211 nan 8.150 nan 0.000 0.443 181 L N -0.396 120.709 121.223 -0.197 0.000 1.989 181 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 181 L C 2.380 179.189 176.870 -0.102 0.000 1.071 181 L CA 2.224 56.975 54.840 -0.149 0.000 0.749 181 L CB -0.796 41.179 42.059 -0.140 0.000 0.890 181 L HN 0.274 nan 8.230 nan 0.000 0.431 182 R N -0.067 120.378 120.500 -0.092 0.000 2.097 182 R HA -0.133 4.207 4.340 -0.000 0.000 0.236 182 R C 2.265 178.523 176.300 -0.070 0.000 1.135 182 R CA 2.230 58.288 56.100 -0.070 0.000 0.934 182 R CB -1.003 29.259 30.300 -0.063 0.000 0.846 182 R HN 0.464 nan 8.270 nan 0.000 0.431 183 I N 0.049 120.571 120.570 -0.081 0.000 2.185 183 I HA -0.375 3.795 4.170 -0.000 0.000 0.246 183 I C 2.264 178.331 176.117 -0.085 0.000 1.088 183 I CA 1.681 62.932 61.300 -0.082 0.000 1.347 183 I CB -0.462 37.481 38.000 -0.094 0.000 1.041 183 I HN 0.261 nan 8.210 nan 0.000 0.415 184 A N 0.369 123.138 122.820 -0.086 0.000 1.841 184 A HA -0.124 4.195 4.320 -0.000 0.000 0.214 184 A C 2.384 179.933 177.584 -0.060 0.000 1.195 184 A CA 1.625 53.616 52.037 -0.077 0.000 0.611 184 A CB -1.010 17.948 19.000 -0.070 0.000 0.835 184 A HN 0.210 nan 8.150 nan 0.000 0.443 185 V N 0.217 120.099 119.914 -0.053 0.000 2.469 185 V HA -0.281 3.839 4.120 -0.000 0.000 0.251 185 V C 2.945 179.016 176.094 -0.038 0.000 1.064 185 V CA 1.969 64.246 62.300 -0.038 0.000 1.066 185 V CB -1.447 30.355 31.823 -0.036 0.000 0.667 185 V HN 0.637 nan 8.190 nan 0.000 0.461 186 A N 0.389 123.182 122.820 -0.046 0.000 1.825 186 A HA -0.070 4.250 4.320 -0.000 0.000 0.214 186 A C 2.486 180.042 177.584 -0.046 0.000 1.206 186 A CA 1.973 53.985 52.037 -0.043 0.000 0.609 186 A CB -1.229 17.744 19.000 -0.046 0.000 0.851 186 A HN 0.605 nan 8.150 nan 0.000 0.445 187 A N -1.153 121.629 122.820 -0.063 0.000 2.054 187 A HA -0.151 4.169 4.320 -0.000 0.000 0.223 187 A C 2.075 179.625 177.584 -0.058 0.000 1.169 187 A CA 1.993 53.985 52.037 -0.075 0.000 0.655 187 A CB -0.589 18.337 19.000 -0.123 0.000 0.812 187 A HN 0.528 nan 8.150 nan 0.000 0.462 188 L N -0.482 120.713 121.223 -0.046 0.000 2.044 188 L HA -0.049 4.291 4.340 -0.000 0.000 0.205 188 L C 2.517 179.375 176.870 -0.020 0.000 1.075 188 L CA 1.774 56.597 54.840 -0.029 0.000 0.747 188 L CB -0.630 41.416 42.059 -0.020 0.000 0.903 188 L HN 0.365 nan 8.230 nan 0.000 0.435 189 R N -0.164 120.324 120.500 -0.021 0.000 2.105 189 R HA -0.050 4.290 4.340 -0.000 0.000 0.239 189 R C 1.261 177.553 176.300 -0.014 0.000 1.135 189 R CA 0.712 56.803 56.100 -0.015 0.000 0.967 189 R CB -0.753 29.538 30.300 -0.016 0.000 0.861 189 R HN 0.429 nan 8.270 nan 0.000 0.442 205 V N -1.405 118.508 119.914 -0.001 0.000 2.594 205 V HA 0.139 4.259 4.120 -0.000 0.000 0.253 205 V C 2.703 178.800 176.094 0.005 0.000 1.069 205 V CA 2.928 65.229 62.300 0.001 0.000 1.082 205 V CB -0.837 30.986 31.823 -0.001 0.000 0.680 205 V HN 1.751 nan 8.190 nan 0.000 0.469 206 A N 0.187 123.010 122.820 0.004 0.000 1.940 206 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 206 A C 1.884 179.473 177.584 0.008 0.000 1.176 206 A CA 1.919 53.959 52.037 0.005 0.000 0.631 206 A CB -0.538 18.463 19.000 0.002 0.000 0.814 206 A HN 0.698 nan 8.150 nan 0.000 0.446 207 S N -0.181 115.525 115.700 0.009 0.000 2.060 207 S HA 0.647 5.117 4.470 -0.000 0.000 0.156 207 S C -0.822 173.788 174.600 0.017 0.000 1.690 207 S CA -0.345 57.863 58.200 0.012 0.000 1.238 207 S CB 0.075 63.281 63.200 0.010 0.000 1.150 207 S HN 0.332 nan 8.310 nan 0.000 0.437 208 L N 1.316 122.552 121.223 0.021 0.000 2.556 208 L HA 0.509 4.849 4.340 -0.000 0.000 0.257 208 L C -0.919 175.973 176.870 0.037 0.000 0.955 208 L CA -0.393 54.462 54.840 0.026 0.000 0.850 208 L CB 2.668 44.737 42.059 0.016 0.000 1.398 208 L HN 0.338 nan 8.230 nan 0.000 0.412 209 E N 1.722 121.953 120.200 0.050 0.000 2.185 209 E HA 0.614 4.963 4.350 -0.000 0.000 0.261 209 E C -1.767 174.876 176.600 0.072 0.000 0.879 209 E CA -0.468 55.972 56.400 0.068 0.000 0.756 209 E CB 2.357 32.110 29.700 0.090 0.000 1.152 209 E HN 0.289 nan 8.360 nan 0.000 0.416 210 V N 2.389 122.338 119.914 0.058 0.000 2.656 210 V HA 0.880 5.000 4.120 -0.000 0.000 0.307 210 V C -0.588 175.521 176.094 0.024 0.000 1.051 210 V CA -0.526 61.803 62.300 0.048 0.000 0.893 210 V CB 1.595 33.423 31.823 0.009 0.000 0.999 210 V HN 0.792 nan 8.190 nan 0.000 0.426 211 A N 3.549 126.396 122.820 0.044 0.000 2.612 211 A HA 0.956 5.276 4.320 -0.000 0.000 0.293 211 A C -1.157 176.440 177.584 0.021 0.000 1.075 211 A CA -0.354 51.627 52.037 -0.094 0.000 0.680 211 A CB 2.114 20.934 19.000 -0.300 0.000 1.279 211 A HN 1.714 nan 8.150 nan 0.000 0.411 212 V N -1.356 118.500 119.914 -0.096 0.000 3.040 212 V HA 0.787 4.907 4.120 -0.000 0.000 0.312 212 V C -0.753 175.389 176.094 0.080 0.000 1.115 212 V CA -0.876 61.465 62.300 0.069 0.000 0.998 212 V CB 1.810 33.703 31.823 0.116 0.000 1.042 212 V HN 0.812 nan 8.190 nan 0.000 0.433 213 L N 2.560 123.904 121.223 0.201 0.000 2.287 213 L HA 0.453 4.793 4.340 -0.000 0.000 0.280 213 L C -0.488 176.458 176.870 0.126 0.000 1.055 213 L CA -0.130 54.843 54.840 0.221 0.000 0.863 213 L CB 0.777 42.997 42.059 0.268 0.000 1.245 213 L HN 0.815 nan 8.230 nan 0.000 0.432 214 D N 2.467 122.931 120.400 0.106 0.000 2.339 214 D HA 0.231 4.871 4.640 -0.000 0.000 0.241 214 D C 0.957 177.296 176.300 0.066 0.000 1.183 214 D CA -0.103 53.943 54.000 0.077 0.000 0.859 214 D CB 1.906 42.755 40.800 0.082 0.000 1.067 214 D HN 0.523 nan 8.370 nan 0.000 0.484 215 A N 4.307 127.139 122.820 0.020 0.000 2.070 215 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 215 A C 1.921 179.574 177.584 0.115 0.000 1.159 215 A CA 0.986 53.047 52.037 0.040 0.000 0.656 215 A CB -0.437 18.549 19.000 -0.023 0.000 0.800 215 A HN 0.613 nan 8.150 nan 0.000 0.453 216 N N -0.531 118.235 118.700 0.110 0.000 2.512 216 N HA -0.062 4.678 4.740 -0.000 0.000 0.183 216 N C 0.696 176.356 175.510 0.251 0.000 1.073 216 N CA 0.281 53.446 53.050 0.193 0.000 0.911 216 N CB -0.373 38.186 38.487 0.120 0.000 0.964 216 N HN 0.356 nan 8.380 nan 0.000 0.447 217 R N 0.629 121.220 120.500 0.152 0.000 2.543 217 R HA 0.127 4.467 4.340 -0.000 0.000 0.277 217 R C -1.306 174.999 176.300 0.009 0.000 1.074 217 R CA -1.274 54.862 56.100 0.061 0.000 1.076 217 R CB 0.649 30.985 30.300 0.060 0.000 0.993 217 R HN 0.119 nan 8.270 nan 0.000 0.459 218 P HA -0.190 nan 4.420 nan 0.000 0.215 218 P C 0.354 177.613 177.300 -0.067 0.000 1.157 218 P CA 1.624 64.485 63.100 -0.398 0.000 0.868 218 P CB 0.301 31.749 31.700 -0.421 0.000 0.788 219 R N -1.416 119.072 120.500 -0.020 0.000 2.789 219 R HA 0.203 4.543 4.340 -0.000 0.000 0.166 219 R C 0.695 177.024 176.300 0.048 0.000 0.957 219 R CA -0.124 56.000 56.100 0.040 0.000 1.084 219 R CB 0.575 30.884 30.300 0.014 0.000 1.312 219 R HN -0.107 nan 8.270 nan 0.000 0.546 220 R N 1.069 121.588 120.500 0.031 0.000 2.248 220 R HA 0.254 4.594 4.340 -0.000 0.000 0.337 220 R C 0.402 176.763 176.300 0.102 0.000 1.085 220 R CA 0.194 56.329 56.100 0.058 0.000 0.934 220 R CB 1.500 31.830 30.300 0.049 0.000 1.034 220 R HN 0.358 nan 8.270 nan 0.000 0.465 221 A N 4.561 127.461 122.820 0.134 0.000 1.968 221 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 221 A C 0.599 178.301 177.584 0.195 0.000 1.169 221 A CA 0.335 52.462 52.037 0.150 0.000 0.638 221 A CB -0.084 19.004 19.000 0.147 0.000 0.812 221 A HN 0.638 nan 8.150 nan 0.000 0.446 222 F N 0.976 120.991 119.950 0.107 0.000 2.602 222 F HA 0.353 4.880 4.527 -0.000 0.000 0.385 222 F C 0.700 176.562 175.800 0.103 0.000 1.063 222 F CA 0.472 58.549 58.000 0.127 0.000 1.233 222 F CB 0.228 39.295 39.000 0.112 0.000 1.067 222 F HN 0.198 nan 8.300 nan 0.000 0.564 223 R N 5.956 126.184 120.500 -0.453 0.000 2.510 223 R HA 0.357 4.697 4.340 -0.000 0.000 0.287 223 R C -1.129 174.931 176.300 -0.400 0.000 1.084 223 R CA -0.798 55.146 56.100 -0.260 0.000 0.934 223 R CB 1.100 31.348 30.300 -0.087 0.000 1.201 223 R HN 0.725 nan 8.270 nan 0.000 0.431 224 R N 4.033 124.393 120.500 -0.232 0.000 2.357 224 R HA 0.399 4.738 4.340 -0.000 0.000 0.296 224 R C -0.266 175.994 176.300 -0.066 0.000 1.052 224 R CA -0.251 55.765 56.100 -0.141 0.000 0.988 224 R CB 1.004 31.305 30.300 0.002 0.000 1.025 224 R HN 0.466 nan 8.270 nan 0.000 0.469 225 I N 3.067 123.607 120.570 -0.051 0.000 2.359 225 I HA 0.215 4.385 4.170 -0.000 0.000 0.284 225 I C 0.190 176.301 176.117 -0.010 0.000 1.018 225 I CA -0.266 61.016 61.300 -0.030 0.000 1.173 225 I CB 1.491 39.468 38.000 -0.039 0.000 1.326 225 I HN 0.722 nan 8.210 nan 0.000 0.462 226 T N 1.416 115.969 114.554 -0.001 0.000 2.804 226 T HA 0.821 5.171 4.350 -0.000 0.000 0.290 226 T C 0.535 175.238 174.700 0.005 0.000 1.099 226 T CA -0.110 61.994 62.100 0.007 0.000 1.011 226 T CB 1.613 70.492 68.868 0.018 0.000 1.291 226 T HN 0.855 nan 8.240 nan 0.000 0.523 227 G N 1.501 110.305 108.800 0.007 0.000 2.594 227 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.297 227 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.297 227 G C 1.260 176.161 174.900 0.001 0.000 1.273 227 G CA 2.069 47.172 45.100 0.005 0.000 0.974 227 G HN 2.035 nan 8.290 nan 0.000 0.552 228 S N 0.178 115.879 115.700 0.001 0.000 2.365 228 S HA -0.035 4.434 4.470 -0.000 0.000 0.225 228 S C 2.767 177.365 174.600 -0.004 0.000 1.039 228 S CA 3.043 61.242 58.200 -0.001 0.000 1.033 228 S CB -1.048 62.151 63.200 -0.000 0.000 0.887 228 S HN 2.113 nan 8.310 nan 0.000 0.447 229 A N 2.105 124.923 122.820 -0.003 0.000 1.892 229 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 229 A C 2.272 179.849 177.584 -0.012 0.000 1.188 229 A CA 1.855 53.888 52.037 -0.006 0.000 0.631 229 A CB -0.972 18.025 19.000 -0.005 0.000 0.822 229 A HN 0.529 nan 8.150 nan 0.000 0.447 230 L N -0.580 120.636 121.223 -0.011 0.000 2.046 230 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 230 L C 2.403 179.263 176.870 -0.017 0.000 1.077 230 L CA 2.737 57.567 54.840 -0.016 0.000 0.747 230 L CB -0.975 41.078 42.059 -0.011 0.000 0.896 230 L HN 0.482 nan 8.230 nan 0.000 0.432 231 Q N 0.157 119.950 119.800 -0.012 0.000 2.029 231 Q HA -0.247 4.093 4.340 -0.000 0.000 0.209 231 Q C 2.212 178.203 176.000 -0.015 0.000 0.999 231 Q CA 2.730 58.526 55.803 -0.012 0.000 0.857 231 Q CB -0.800 27.933 28.738 -0.008 0.000 0.926 231 Q HN 0.623 nan 8.270 nan 0.000 0.415 232 A N 0.330 123.141 122.820 -0.015 0.000 1.869 232 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 232 A C 1.985 179.555 177.584 -0.023 0.000 1.203 232 A CA 1.824 53.852 52.037 -0.016 0.000 0.638 232 A CB -1.092 17.900 19.000 -0.013 0.000 0.831 232 A HN 0.497 nan 8.150 nan 0.000 0.450 233 L N -1.371 119.835 121.223 -0.029 0.000 2.263 233 L HA -0.012 4.328 4.340 -0.000 0.000 0.216 233 L C 1.209 178.053 176.870 -0.043 0.000 1.111 233 L CA 1.244 56.060 54.840 -0.041 0.000 0.773 233 L CB -1.252 40.774 42.059 -0.055 0.000 0.906 233 L HN 0.381 nan 8.230 nan 0.000 0.439 234 L N 0.000 121.203 121.223 -0.034 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 234 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502