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 3cvo_1_C DATA FIRST_RESID 8 DATA SEQUENCE QXRPELTXPP AEAEALRXAY EEAEVILEYG SGGSTVVAAE LPGKHVTSVE DATA SEQUENCE SDRAWARXXK AWLAANPPAE GTEVNIVWTD IGPTGDWGHP VSDAKWRSYP DATA SEQUENCE DYPLAVWRTE GFRHPDVVLV DGRFRVGCAL ATAFSITRPV TLLFDDYSQR DATA SEQUENCE RWQHQVEEFL GAPLXIGRLA AFQVEPQPIP PGSLXQLIRT XTSP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 176.134 176.000 0.223 0.000 1.003 8 Q CA 0.000 55.886 55.803 0.139 0.000 1.022 8 Q CB 0.000 28.829 28.738 0.151 0.000 1.108 11 P HA 0.239 nan 4.420 nan 0.000 0.271 11 P C -0.775 176.452 177.300 -0.121 0.000 1.216 11 P CA -0.025 62.941 63.100 -0.223 0.000 0.771 11 P CB 1.091 32.630 31.700 -0.268 0.000 0.864 12 E N 2.089 122.293 120.200 0.006 0.000 2.231 12 E HA 0.365 4.715 4.350 -0.001 0.000 0.277 12 E C -0.843 175.781 176.600 0.040 0.000 0.999 12 E CA -0.853 55.556 56.400 0.017 0.000 0.827 12 E CB 0.845 30.566 29.700 0.036 0.000 1.101 12 E HN 0.547 nan 8.360 nan 0.000 0.393 13 L N 3.173 124.410 121.223 0.024 0.000 2.295 13 L HA 0.357 4.697 4.340 -0.001 0.000 0.288 13 L C 0.839 177.727 176.870 0.029 0.000 1.079 13 L CA -0.002 54.853 54.840 0.026 0.000 0.830 13 L CB 0.527 42.589 42.059 0.005 0.000 1.200 13 L HN 0.804 nan 8.230 nan 0.000 0.438 17 P HA -0.218 nan 4.420 nan 0.000 0.214 17 P C 1.141 178.438 177.300 -0.006 0.000 1.163 17 P CA 2.398 65.497 63.100 -0.002 0.000 0.889 17 P CB -0.191 31.509 31.700 0.001 0.000 0.790 18 A N -0.480 122.337 122.820 -0.005 0.000 1.877 18 A HA -0.224 4.095 4.320 -0.001 0.000 0.216 18 A C 2.153 179.730 177.584 -0.011 0.000 1.186 18 A CA 1.901 53.933 52.037 -0.007 0.000 0.620 18 A CB -1.273 17.724 19.000 -0.006 0.000 0.822 18 A HN 0.129 nan 8.150 nan 0.000 0.443 19 E N 0.002 120.196 120.200 -0.009 0.000 2.077 19 E HA -0.041 4.309 4.350 -0.001 0.000 0.193 19 E C 2.186 178.770 176.600 -0.027 0.000 0.989 19 E CA 1.376 57.769 56.400 -0.011 0.000 0.800 19 E CB -0.378 29.322 29.700 -0.000 0.000 0.746 19 E HN 0.587 nan 8.360 nan 0.000 0.452 20 A N 0.616 123.420 122.820 -0.027 0.000 1.968 20 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 20 A C 2.105 179.659 177.584 -0.051 0.000 1.169 20 A CA 1.576 53.587 52.037 -0.043 0.000 0.638 20 A CB -0.402 18.582 19.000 -0.026 0.000 0.812 20 A HN 0.187 nan 8.150 nan 0.000 0.446 21 E N -0.304 119.877 120.200 -0.032 0.000 2.152 21 E HA 0.046 4.395 4.350 -0.001 0.000 0.192 21 E C 2.220 178.801 176.600 -0.030 0.000 0.983 21 E CA 1.256 57.642 56.400 -0.025 0.000 0.818 21 E CB -0.451 29.242 29.700 -0.012 0.000 0.758 21 E HN 0.762 nan 8.360 nan 0.000 0.467 22 A N 0.543 123.343 122.820 -0.033 0.000 1.898 22 A HA 0.023 4.343 4.320 -0.001 0.000 0.216 22 A C 2.269 179.822 177.584 -0.051 0.000 1.181 22 A CA 1.558 53.578 52.037 -0.029 0.000 0.620 22 A CB -0.700 18.287 19.000 -0.022 0.000 0.819 22 A HN 0.493 nan 8.150 nan 0.000 0.442 23 L N -0.122 121.038 121.223 -0.106 0.000 2.056 23 L HA -0.042 4.298 4.340 -0.001 0.000 0.207 23 L C 1.509 178.209 176.870 -0.283 0.000 1.078 23 L CA 1.111 55.803 54.840 -0.248 0.000 0.749 23 L CB -0.363 41.499 42.059 -0.327 0.000 0.901 23 L HN 0.300 nan 8.230 nan 0.000 0.433 27 Y N 1.834 122.152 120.300 0.031 0.000 2.293 27 Y HA -0.010 4.540 4.550 -0.000 0.000 0.291 27 Y C 2.276 178.190 175.900 0.023 0.000 1.137 27 Y CA 1.367 59.483 58.100 0.026 0.000 1.202 27 Y CB -0.387 38.088 38.460 0.026 0.000 0.990 27 Y HN 0.536 nan 8.280 nan 0.000 0.537 28 E N -0.339 119.973 120.200 0.186 0.000 2.072 28 E HA -0.200 4.149 4.350 -0.001 0.000 0.191 28 E C 2.377 179.023 176.600 0.075 0.000 0.985 28 E CA 1.343 57.806 56.400 0.105 0.000 0.801 28 E CB 0.025 29.772 29.700 0.078 0.000 0.750 28 E HN 0.643 nan 8.360 nan 0.000 0.452 29 E N 1.195 121.443 120.200 0.080 0.000 2.208 29 E HA 0.144 4.494 4.350 -0.001 0.000 0.193 29 E C 0.935 177.565 176.600 0.050 0.000 0.988 29 E CA 0.806 57.242 56.400 0.059 0.000 0.828 29 E CB -0.185 29.550 29.700 0.059 0.000 0.763 29 E HN 0.288 nan 8.360 nan 0.000 0.478 30 A N -0.151 122.704 122.820 0.058 0.000 2.322 30 A HA 0.507 4.827 4.320 -0.001 0.000 0.269 30 A C 0.911 178.494 177.584 -0.001 0.000 1.094 30 A CA 0.422 52.475 52.037 0.027 0.000 0.807 30 A CB 0.947 19.955 19.000 0.013 0.000 1.047 30 A HN 0.401 nan 8.150 nan 0.000 0.487 31 E N 0.647 120.839 120.200 -0.013 0.000 2.290 31 E HA 0.195 4.545 4.350 -0.001 0.000 0.199 31 E C -0.604 175.974 176.600 -0.036 0.000 0.912 31 E CA 0.341 56.728 56.400 -0.021 0.000 0.924 31 E CB 0.459 30.148 29.700 -0.018 0.000 0.901 31 E HN 0.415 nan 8.360 nan 0.000 0.487 32 V N 2.348 122.233 119.914 -0.048 0.000 2.409 32 V HA 0.400 4.519 4.120 -0.001 0.000 0.291 32 V C -0.427 175.598 176.094 -0.115 0.000 1.020 32 V CA -0.570 61.690 62.300 -0.066 0.000 0.848 32 V CB 1.517 33.283 31.823 -0.095 0.000 0.990 32 V HN 0.153 nan 8.190 nan 0.000 0.430 33 I N 5.741 126.201 120.570 -0.183 0.000 2.406 33 I HA 0.490 4.660 4.170 -0.001 0.000 0.290 33 I C -0.867 175.094 176.117 -0.259 0.000 0.999 33 I CA -0.678 60.453 61.300 -0.281 0.000 1.124 33 I CB 1.937 39.611 38.000 -0.543 0.000 1.289 33 I HN 0.429 nan 8.210 nan 0.000 0.441 34 L N 7.008 128.094 121.223 -0.228 0.000 2.341 34 L HA 0.563 4.903 4.340 -0.001 0.000 0.278 34 L C -0.821 175.916 176.870 -0.222 0.000 1.005 34 L CA 0.098 54.762 54.840 -0.294 0.000 0.818 34 L CB 1.394 43.213 42.059 -0.399 0.000 1.259 34 L HN 0.532 nan 8.230 nan 0.000 0.418 35 E N 4.192 124.240 120.200 -0.254 0.000 2.222 35 E HA 0.330 4.679 4.350 -0.001 0.000 0.267 35 E C -1.718 174.738 176.600 -0.239 0.000 0.884 35 E CA -0.619 55.713 56.400 -0.113 0.000 0.764 35 E CB 1.851 31.556 29.700 0.009 0.000 1.169 35 E HN 0.483 nan 8.360 nan 0.000 0.413 36 Y N 0.811 121.131 120.300 0.033 0.000 2.369 36 Y HA 0.487 5.037 4.550 -0.000 0.000 0.337 36 Y C 0.693 176.675 175.900 0.137 0.000 0.961 36 Y CA -0.187 57.943 58.100 0.051 0.000 1.186 36 Y CB 1.802 40.326 38.460 0.107 0.000 1.139 36 Y HN 0.737 nan 8.280 nan 0.000 0.494 37 G N 1.761 110.737 108.800 0.292 0.000 3.055 37 G HA2 0.086 4.046 3.960 -0.001 0.000 0.686 37 G HA3 0.086 4.046 3.960 -0.001 0.000 0.686 37 G C -0.668 174.380 174.900 0.246 0.000 1.087 37 G CA -0.569 44.708 45.100 0.294 0.000 0.779 37 G HN 0.908 nan 8.290 nan 0.000 0.599 38 S N 1.490 117.381 115.700 0.318 0.000 2.537 38 S HA 1.052 5.522 4.470 -0.001 0.000 0.301 38 S C 0.781 175.662 174.600 0.468 0.000 1.092 38 S CA 0.532 58.922 58.200 0.317 0.000 1.048 38 S CB 2.556 65.913 63.200 0.261 0.000 1.053 38 S HN 2.747 nan 8.310 nan 0.000 0.501 39 G N 1.247 110.234 108.800 0.312 0.000 2.600 39 G HA2 0.380 4.339 3.960 -0.001 0.000 0.103 39 G HA3 0.380 4.339 3.960 -0.001 0.000 0.103 39 G C 0.661 175.637 174.900 0.127 0.000 1.090 39 G CA 0.119 45.423 45.100 0.340 0.000 1.090 39 G HN 1.291 nan 8.290 nan 0.000 0.500 40 G N 0.664 109.533 108.800 0.115 0.000 2.442 40 G HA2 -0.005 3.954 3.960 -0.001 0.000 0.219 40 G HA3 -0.005 3.954 3.960 -0.001 0.000 0.219 40 G C 2.192 177.116 174.900 0.040 0.000 1.141 40 G CA 2.896 48.011 45.100 0.026 0.000 0.763 40 G HN 1.664 nan 8.290 nan 0.000 0.554 41 S N 0.152 115.901 115.700 0.082 0.000 2.399 41 S HA -0.112 4.358 4.470 -0.001 0.000 0.231 41 S C 2.171 176.896 174.600 0.207 0.000 1.022 41 S CA 1.935 60.196 58.200 0.100 0.000 0.983 41 S CB -0.667 62.599 63.200 0.111 0.000 0.803 41 S HN 0.272 nan 8.310 nan 0.000 0.480 42 T N 1.766 116.412 114.554 0.154 0.000 2.951 42 T HA 0.112 4.462 4.350 -0.001 0.000 0.268 42 T C 1.809 176.576 174.700 0.111 0.000 1.073 42 T CA 0.957 63.136 62.100 0.132 0.000 1.134 42 T CB -0.313 68.602 68.868 0.077 0.000 0.884 42 T HN 0.294 nan 8.240 nan 0.000 0.479 43 V N 1.103 121.056 119.914 0.064 0.000 2.488 43 V HA -0.078 4.042 4.120 -0.001 0.000 0.246 43 V C 2.626 178.795 176.094 0.124 0.000 1.046 43 V CA 0.928 63.267 62.300 0.065 0.000 1.053 43 V CB -0.488 31.262 31.823 -0.121 0.000 0.679 43 V HN 0.296 nan 8.190 nan 0.000 0.458 44 V N 0.558 120.545 119.914 0.122 0.000 2.343 44 V HA -0.269 3.850 4.120 -0.001 0.000 0.247 44 V C 2.709 178.935 176.094 0.219 0.000 1.051 44 V CA 2.146 64.532 62.300 0.143 0.000 1.036 44 V CB -1.037 30.841 31.823 0.092 0.000 0.654 44 V HN 0.561 nan 8.190 nan 0.000 0.451 45 A N -0.159 122.839 122.820 0.296 0.000 1.930 45 A HA -0.052 4.268 4.320 -0.001 0.000 0.217 45 A C 2.386 180.019 177.584 0.081 0.000 1.175 45 A CA 1.857 54.002 52.037 0.180 0.000 0.627 45 A CB -0.696 18.281 19.000 -0.039 0.000 0.815 45 A HN 0.569 nan 8.150 nan 0.000 0.443 46 A N -0.304 122.574 122.820 0.096 0.000 2.015 46 A HA -0.116 4.204 4.320 -0.001 0.000 0.219 46 A C 1.805 179.440 177.584 0.084 0.000 1.163 46 A CA 1.500 53.586 52.037 0.082 0.000 0.646 46 A CB -0.397 18.688 19.000 0.141 0.000 0.806 46 A HN 0.629 nan 8.150 nan 0.000 0.448 47 E N -0.780 119.484 120.200 0.106 0.000 2.435 47 E HA 0.127 4.477 4.350 -0.001 0.000 0.195 47 E C -0.381 176.260 176.600 0.067 0.000 1.029 47 E CA -0.155 56.300 56.400 0.092 0.000 0.865 47 E CB -0.008 29.756 29.700 0.106 0.000 0.833 47 E HN 0.546 nan 8.360 nan 0.000 0.510 48 L N 2.631 123.893 121.223 0.066 0.000 2.307 48 L HA 0.337 4.676 4.340 -0.001 0.000 0.282 48 L C -2.181 174.707 176.870 0.030 0.000 1.051 48 L CA -2.298 52.574 54.840 0.052 0.000 0.804 48 L CB 0.830 42.930 42.059 0.067 0.000 1.197 48 L HN -0.174 nan 8.230 nan 0.000 0.431 49 P HA 0.165 nan 4.420 nan 0.000 0.281 49 P C 0.463 177.768 177.300 0.009 0.000 1.249 49 P CA -0.004 63.103 63.100 0.013 0.000 0.810 49 P CB 1.346 33.053 31.700 0.012 0.000 1.008 50 G N 0.366 109.168 108.800 0.004 0.000 2.176 50 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.252 50 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.252 50 G C -0.036 174.865 174.900 0.002 0.000 1.024 50 G CA -0.079 45.023 45.100 0.003 0.000 0.755 50 G HN 0.543 nan 8.290 nan 0.000 0.507 51 K N -0.159 120.238 120.400 -0.005 0.000 2.118 51 K HA 0.581 4.901 4.320 -0.001 0.000 0.254 51 K C -0.594 176.005 176.600 -0.001 0.000 0.961 51 K CA -1.002 55.275 56.287 -0.018 0.000 0.876 51 K CB 1.655 34.122 32.500 -0.055 0.000 1.077 51 K HN 0.396 nan 8.250 nan 0.000 0.440 52 H N 0.414 119.417 119.070 -0.111 0.000 2.595 52 H HA 0.422 4.978 4.556 -0.001 0.000 0.313 52 H C -1.302 173.926 175.328 -0.166 0.000 1.023 52 H CA -0.573 55.400 56.048 -0.127 0.000 1.218 52 H CB 0.688 30.370 29.762 -0.133 0.000 1.403 52 H HN 0.160 nan 8.280 nan 0.000 0.477 53 V N 5.373 125.044 119.914 -0.405 0.000 2.448 53 V HA 0.388 4.507 4.120 -0.001 0.000 0.295 53 V C -0.200 175.685 176.094 -0.347 0.000 1.025 53 V CA -0.704 61.407 62.300 -0.315 0.000 0.859 53 V CB 1.727 33.414 31.823 -0.226 0.000 0.988 53 V HN 0.874 nan 8.190 nan 0.000 0.431 54 T N 3.005 117.386 114.554 -0.288 0.000 2.812 54 T HA 0.531 4.880 4.350 -0.001 0.000 0.282 54 T C -0.304 174.255 174.700 -0.236 0.000 0.990 54 T CA -0.529 61.416 62.100 -0.258 0.000 0.960 54 T CB 1.485 70.193 68.868 -0.267 0.000 0.948 54 T HN 0.597 nan 8.240 nan 0.000 0.438 55 S N 2.230 117.825 115.700 -0.175 0.000 2.707 55 S HA 0.418 4.887 4.470 -0.001 0.000 0.312 55 S C 0.019 174.551 174.600 -0.112 0.000 1.116 55 S CA -0.741 57.384 58.200 -0.125 0.000 1.078 55 S CB 1.095 64.279 63.200 -0.027 0.000 0.997 55 S HN 0.544 nan 8.310 nan 0.000 0.477 56 V N 3.281 123.074 119.914 -0.201 0.000 2.508 56 V HA 0.433 4.553 4.120 -0.001 0.000 0.281 56 V C 0.190 176.251 176.094 -0.055 0.000 1.041 56 V CA -0.044 62.122 62.300 -0.224 0.000 1.016 56 V CB 0.950 32.498 31.823 -0.459 0.000 0.984 56 V HN 0.823 nan 8.190 nan 0.000 0.478 57 E N 2.918 123.162 120.200 0.073 0.000 2.275 57 E HA 0.420 4.770 4.350 -0.001 0.000 0.270 57 E C 0.461 177.340 176.600 0.464 0.000 0.882 57 E CA -0.104 56.491 56.400 0.324 0.000 0.758 57 E CB 2.161 32.076 29.700 0.359 0.000 1.195 57 E HN 0.541 nan 8.360 nan 0.000 0.419 58 S N 2.321 118.378 115.700 0.594 0.000 2.486 58 S HA 0.068 4.537 4.470 -0.001 0.000 0.220 58 S C 0.559 175.538 174.600 0.631 0.000 1.011 58 S CA 0.015 58.559 58.200 0.574 0.000 0.921 58 S CB 0.055 63.521 63.200 0.443 0.000 0.785 58 S HN 0.475 nan 8.310 nan 0.000 0.517 59 D N 1.698 122.403 120.400 0.509 0.000 2.396 59 D HA 0.268 4.908 4.640 -0.001 0.000 0.225 59 D C 0.899 177.349 176.300 0.251 0.000 1.121 59 D CA -0.436 53.775 54.000 0.353 0.000 0.853 59 D CB 1.116 42.072 40.800 0.260 0.000 1.043 59 D HN 0.188 nan 8.370 nan 0.000 0.500 60 R N 3.157 123.602 120.500 -0.091 0.000 2.092 60 R HA -0.105 4.235 4.340 -0.001 0.000 0.231 60 R C 1.700 177.834 176.300 -0.277 0.000 1.119 60 R CA 1.542 57.229 56.100 -0.689 0.000 0.970 60 R CB 0.074 29.597 30.300 -1.295 0.000 0.864 60 R HN 0.459 nan 8.270 nan 0.000 0.440 61 A N 0.441 123.199 122.820 -0.103 0.000 1.968 61 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 61 A C 1.935 179.561 177.584 0.069 0.000 1.169 61 A CA 0.930 52.950 52.037 -0.030 0.000 0.638 61 A CB -0.925 18.079 19.000 0.008 0.000 0.812 61 A HN 0.721 nan 8.150 nan 0.000 0.446 62 W N 0.660 121.935 121.300 -0.043 0.000 2.443 62 W HA -0.044 4.616 4.660 -0.000 0.000 0.296 62 W C 2.193 178.722 176.519 0.016 0.000 1.202 62 W CA 1.323 58.665 57.345 -0.004 0.000 1.312 62 W CB -0.203 29.271 29.460 0.023 0.000 1.120 62 W HN 0.407 nan 8.180 nan 0.000 0.536 63 A N 1.426 124.301 122.820 0.093 0.000 1.917 63 A HA -0.199 4.121 4.320 -0.001 0.000 0.219 63 A C 1.711 179.238 177.584 -0.094 0.000 1.182 63 A CA 1.366 53.409 52.037 0.010 0.000 0.633 63 A CB -0.938 18.149 19.000 0.145 0.000 0.819 63 A HN 0.359 nan 8.150 nan 0.000 0.448 68 A N 0.681 123.491 122.820 -0.016 0.000 1.930 68 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 68 A C 1.688 179.279 177.584 0.013 0.000 1.175 68 A CA 1.455 53.484 52.037 -0.012 0.000 0.627 68 A CB -0.669 18.321 19.000 -0.017 0.000 0.815 68 A HN 0.513 nan 8.150 nan 0.000 0.443 69 W N 0.402 121.630 121.300 -0.119 0.000 2.388 69 W HA -0.069 4.591 4.660 -0.001 0.000 0.294 69 W C 1.674 178.146 176.519 -0.079 0.000 1.212 69 W CA 1.647 58.931 57.345 -0.102 0.000 1.271 69 W CB -0.150 29.231 29.460 -0.131 0.000 1.126 69 W HN 0.242 nan 8.180 nan 0.000 0.535 70 L N 0.147 121.438 121.223 0.114 0.000 2.217 70 L HA -0.085 4.254 4.340 -0.001 0.000 0.211 70 L C 2.584 179.380 176.870 -0.124 0.000 1.107 70 L CA 1.078 55.925 54.840 0.010 0.000 0.783 70 L CB -0.945 41.161 42.059 0.078 0.000 0.919 70 L HN 0.053 nan 8.230 nan 0.000 0.442 71 A N -0.288 122.466 122.820 -0.109 0.000 1.968 71 A HA -0.001 4.318 4.320 -0.001 0.000 0.217 71 A C 2.385 179.869 177.584 -0.167 0.000 1.169 71 A CA 1.395 53.365 52.037 -0.112 0.000 0.638 71 A CB -0.395 18.559 19.000 -0.076 0.000 0.812 71 A HN 0.356 nan 8.150 nan 0.000 0.446 72 A N -0.864 121.810 122.820 -0.244 0.000 2.081 72 A HA 0.132 4.452 4.320 -0.001 0.000 0.214 72 A C 0.703 178.051 177.584 -0.393 0.000 1.158 72 A CA 0.353 52.220 52.037 -0.282 0.000 0.724 72 A CB 0.013 18.843 19.000 -0.284 0.000 0.826 72 A HN 0.443 nan 8.150 nan 0.000 0.463 73 N N 0.897 119.271 118.700 -0.544 0.000 2.750 73 N HA 0.254 4.994 4.740 -0.001 0.000 0.253 73 N C -3.242 172.031 175.510 -0.395 0.000 1.408 73 N CA -0.851 51.827 53.050 -0.619 0.000 0.780 73 N CB 1.246 38.948 38.487 -1.308 0.000 1.191 73 N HN 0.094 nan 8.380 nan 0.000 0.511 74 P HA 0.218 nan 4.420 nan 0.000 0.269 74 P C -2.300 174.951 177.300 -0.083 0.000 1.215 74 P CA -0.674 62.348 63.100 -0.130 0.000 0.780 74 P CB -0.054 31.587 31.700 -0.099 0.000 0.898 75 P HA 0.079 nan 4.420 nan 0.000 0.269 75 P C -0.173 177.120 177.300 -0.012 0.000 1.217 75 P CA 0.066 63.162 63.100 -0.007 0.000 0.783 75 P CB 0.185 31.879 31.700 -0.010 0.000 0.898 76 A N 1.304 124.127 122.820 0.004 0.000 2.504 76 A HA 0.372 4.692 4.320 -0.001 0.000 0.242 76 A C 0.739 178.321 177.584 -0.004 0.000 1.100 76 A CA 0.253 52.292 52.037 0.003 0.000 0.786 76 A CB -0.962 18.047 19.000 0.016 0.000 1.050 76 A HN 0.642 nan 8.150 nan 0.000 0.512 77 E N -0.468 119.730 120.200 -0.003 0.000 2.493 77 E HA 0.416 4.765 4.350 -0.001 0.000 0.255 77 E C 1.373 177.972 176.600 -0.003 0.000 0.999 77 E CA 0.636 57.032 56.400 -0.005 0.000 0.934 77 E CB -0.778 28.920 29.700 -0.004 0.000 0.940 77 E HN 2.584 nan 8.360 nan 0.000 0.473 78 G N 2.517 111.314 108.800 -0.005 0.000 2.159 78 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.256 78 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.256 78 G C 0.620 175.520 174.900 -0.000 0.000 0.977 78 G CA 0.562 45.661 45.100 -0.001 0.000 0.652 78 G HN 1.157 nan 8.290 nan 0.000 0.531 79 T N 0.491 115.041 114.554 -0.008 0.000 2.794 79 T HA 0.572 4.921 4.350 -0.001 0.000 0.280 79 T C -0.328 174.350 174.700 -0.036 0.000 0.987 79 T CA -0.176 61.913 62.100 -0.018 0.000 0.993 79 T CB 2.225 71.083 68.868 -0.017 0.000 0.939 79 T HN 0.418 nan 8.240 nan 0.000 0.449 80 E N 2.562 122.721 120.200 -0.068 0.000 2.222 80 E HA 0.581 4.931 4.350 -0.001 0.000 0.267 80 E C -1.603 174.878 176.600 -0.198 0.000 0.884 80 E CA -0.758 55.574 56.400 -0.114 0.000 0.764 80 E CB 1.336 30.976 29.700 -0.100 0.000 1.169 80 E HN 0.319 nan 8.360 nan 0.000 0.413 81 V N 4.544 124.367 119.914 -0.153 0.000 2.483 81 V HA 0.359 4.479 4.120 -0.001 0.000 0.297 81 V C -0.707 175.302 176.094 -0.142 0.000 1.027 81 V CA -1.042 61.164 62.300 -0.157 0.000 0.855 81 V CB 1.692 33.472 31.823 -0.072 0.000 0.995 81 V HN 0.638 nan 8.190 nan 0.000 0.424 82 N N 5.022 123.613 118.700 -0.181 0.000 2.476 82 N HA 0.469 5.209 4.740 -0.001 0.000 0.257 82 N C -0.878 174.576 175.510 -0.094 0.000 0.970 82 N CA -0.498 52.475 53.050 -0.128 0.000 0.938 82 N CB 2.186 40.583 38.487 -0.149 0.000 1.144 82 N HN 0.442 nan 8.380 nan 0.000 0.500 83 I N 2.658 123.201 120.570 -0.045 0.000 2.312 83 I HA 0.176 4.345 4.170 -0.001 0.000 0.291 83 I C 0.193 176.323 176.117 0.022 0.000 1.031 83 I CA -0.541 60.754 61.300 -0.009 0.000 1.293 83 I CB 0.749 38.754 38.000 0.008 0.000 1.403 83 I HN 0.056 nan 8.210 nan 0.000 0.484 84 V N 7.033 126.955 119.914 0.013 0.000 2.277 84 V HA 0.140 4.259 4.120 -0.001 0.000 0.269 84 V C -0.162 175.992 176.094 0.099 0.000 1.036 84 V CA -0.791 61.524 62.300 0.025 0.000 0.821 84 V CB 0.752 32.537 31.823 -0.064 0.000 1.052 84 V HN 0.719 nan 8.190 nan 0.000 0.462 85 W N 5.214 126.522 121.300 0.014 0.000 2.308 85 W HA 0.381 5.041 4.660 -0.001 0.000 0.324 85 W C 0.169 176.720 176.519 0.055 0.000 1.387 85 W CA 0.109 57.487 57.345 0.055 0.000 1.250 85 W CB 0.602 30.101 29.460 0.066 0.000 1.257 85 W HN 0.507 nan 8.180 nan 0.000 0.554 86 T N 6.718 120.901 114.554 -0.619 0.000 2.833 86 T HA 0.030 4.380 4.350 -0.001 0.000 0.297 86 T C -0.984 173.275 174.700 -0.734 0.000 1.015 86 T CA -0.595 61.148 62.100 -0.595 0.000 0.963 86 T CB 0.749 69.470 68.868 -0.245 0.000 0.955 86 T HN 0.285 nan 8.240 nan 0.000 0.449 87 D N 3.388 123.208 120.400 -0.967 0.000 2.346 87 D HA 0.117 4.757 4.640 -0.001 0.000 0.260 87 D C 0.869 177.114 176.300 -0.092 0.000 1.252 87 D CA -0.551 53.053 54.000 -0.660 0.000 0.895 87 D CB 0.366 40.776 40.800 -0.649 0.000 1.097 87 D HN 0.667 nan 8.370 nan 0.000 0.489 88 I N 1.172 121.829 120.570 0.146 0.000 3.833 88 I HA 0.540 4.709 4.170 -0.001 0.000 0.328 88 I C 0.707 177.043 176.117 0.365 0.000 1.554 88 I CA -0.499 60.993 61.300 0.320 0.000 1.116 88 I CB 0.135 38.362 38.000 0.378 0.000 1.182 88 I HN 0.443 nan 8.210 nan 0.000 0.459 89 G N 2.030 111.004 108.800 0.289 0.000 2.685 89 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.387 89 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.387 89 G C -2.995 172.078 174.900 0.289 0.000 1.324 89 G CA -0.957 44.304 45.100 0.269 0.000 0.878 89 G HN 0.215 nan 8.290 nan 0.000 0.527 90 P HA 0.360 nan 4.420 nan 0.000 0.265 90 P C 0.499 177.907 177.300 0.181 0.000 1.193 90 P CA 0.879 64.089 63.100 0.182 0.000 0.765 90 P CB 0.696 32.475 31.700 0.132 0.000 0.823 91 T N -0.314 114.338 114.554 0.164 0.000 2.930 91 T HA 0.803 5.152 4.350 -0.001 0.000 0.290 91 T C 0.289 175.046 174.700 0.094 0.000 1.052 91 T CA -0.600 61.589 62.100 0.148 0.000 1.017 91 T CB 2.236 71.211 68.868 0.178 0.000 1.137 91 T HN 0.363 nan 8.240 nan 0.000 0.511 92 G N -0.012 108.839 108.800 0.084 0.000 3.356 92 G HA2 0.512 4.472 3.960 -0.001 0.000 0.178 92 G HA3 0.512 4.472 3.960 -0.001 0.000 0.178 92 G C -1.059 173.836 174.900 -0.008 0.000 1.130 92 G CA -0.646 44.473 45.100 0.032 0.000 0.800 92 G HN 0.694 nan 8.290 nan 0.000 0.669 93 D N -0.172 120.208 120.400 -0.035 0.000 2.458 93 D HA 0.176 4.816 4.640 -0.001 0.000 0.243 93 D C -0.105 176.228 176.300 0.054 0.000 1.146 93 D CA 0.431 54.337 54.000 -0.157 0.000 0.877 93 D CB 0.143 40.861 40.800 -0.136 0.000 1.176 93 D HN 0.465 nan 8.370 nan 0.000 0.461 94 W N 1.538 122.825 121.300 -0.022 0.000 3.834 94 W HA -0.241 4.419 4.660 -0.001 0.000 0.320 94 W C 1.461 177.951 176.519 -0.048 0.000 1.201 94 W CA 0.089 57.415 57.345 -0.033 0.000 0.701 94 W CB -1.692 27.808 29.460 0.068 0.000 2.264 94 W HN 0.780 nan 8.180 nan 0.000 1.413 95 G N -1.123 107.747 108.800 0.116 0.000 2.148 95 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.254 95 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.254 95 G C -0.027 174.896 174.900 0.038 0.000 0.981 95 G CA 0.181 45.341 45.100 0.099 0.000 0.670 95 G HN 0.565 nan 8.290 nan 0.000 0.528 96 H N 1.888 120.980 119.070 0.036 0.000 2.848 96 H HA 0.373 4.929 4.556 -0.001 0.000 0.341 96 H C -1.766 173.566 175.328 0.007 0.000 1.060 96 H CA -0.163 55.867 56.048 -0.030 0.000 1.444 96 H CB 0.962 30.717 29.762 -0.012 0.000 1.446 96 H HN 0.174 nan 8.280 nan 0.000 0.583 97 P HA -0.071 nan 4.420 nan 0.000 0.271 97 P C 0.563 177.960 177.300 0.162 0.000 1.216 97 P CA -0.060 63.139 63.100 0.165 0.000 0.776 97 P CB 1.216 33.049 31.700 0.220 0.000 0.881 98 V N 1.177 121.180 119.914 0.149 0.000 2.515 98 V HA -0.114 4.006 4.120 -0.001 0.000 0.250 98 V C 1.436 177.596 176.094 0.110 0.000 1.058 98 V CA 2.364 64.730 62.300 0.109 0.000 1.064 98 V CB -0.713 31.165 31.823 0.092 0.000 0.675 98 V HN 0.826 nan 8.190 nan 0.000 0.461 99 S N -0.256 115.534 115.700 0.150 0.000 2.840 99 S HA 0.352 4.821 4.470 -0.001 0.000 0.307 99 S C -0.276 174.465 174.600 0.236 0.000 1.180 99 S CA 0.002 58.294 58.200 0.154 0.000 0.846 99 S CB 1.613 64.887 63.200 0.123 0.000 1.233 99 S HN 0.300 nan 8.310 nan 0.000 0.548 100 D N -0.101 120.431 120.400 0.220 0.000 2.358 100 D HA 0.394 5.033 4.640 -0.001 0.000 0.224 100 D C 1.538 177.995 176.300 0.263 0.000 1.123 100 D CA 0.236 54.404 54.000 0.280 0.000 0.833 100 D CB -0.175 40.749 40.800 0.207 0.000 0.946 100 D HN 0.619 nan 8.370 nan 0.000 0.505 101 A N 1.346 124.286 122.820 0.201 0.000 1.927 101 A HA -0.241 4.078 4.320 -0.001 0.000 0.220 101 A C 1.894 179.507 177.584 0.048 0.000 1.185 101 A CA 1.310 53.433 52.037 0.144 0.000 0.639 101 A CB -0.405 18.662 19.000 0.112 0.000 0.820 101 A HN 0.226 nan 8.150 nan 0.000 0.451 102 K N 0.063 120.470 120.400 0.011 0.000 2.576 102 K HA 0.071 4.391 4.320 -0.001 0.000 0.209 102 K C 1.141 177.471 176.600 -0.451 0.000 1.049 102 K CA -0.088 56.114 56.287 -0.143 0.000 1.140 102 K CB 0.003 32.520 32.500 0.028 0.000 0.871 102 K HN 0.873 nan 8.250 nan 0.000 0.479 103 W N 0.576 121.475 121.300 -0.669 0.000 2.313 103 W HA -0.247 4.412 4.660 -0.000 0.000 0.293 103 W C 0.749 176.920 176.519 -0.579 0.000 1.216 103 W CA 0.573 57.216 57.345 -1.171 0.000 1.223 103 W CB -0.707 28.410 29.460 -0.571 0.000 1.138 103 W HN 0.049 nan 8.180 nan 0.000 0.535 104 R N 0.681 120.580 120.500 -1.002 0.000 2.193 104 R HA -0.065 4.274 4.340 -0.001 0.000 0.229 104 R C 2.252 178.360 176.300 -0.320 0.000 1.110 104 R CA 1.601 57.232 56.100 -0.782 0.000 0.988 104 R CB -0.286 29.448 30.300 -0.944 0.000 0.871 104 R HN 0.068 nan 8.270 nan 0.000 0.458 105 S N -0.531 115.027 115.700 -0.237 0.000 2.535 105 S HA 0.055 4.524 4.470 -0.001 0.000 0.214 105 S C 0.847 175.497 174.600 0.084 0.000 0.980 105 S CA -0.104 58.056 58.200 -0.067 0.000 0.907 105 S CB 0.037 63.207 63.200 -0.050 0.000 0.790 105 S HN 0.255 nan 8.310 nan 0.000 0.510 106 Y N 1.960 122.245 120.300 -0.024 0.000 2.151 106 Y HA -0.043 4.507 4.550 -0.001 0.000 0.284 106 Y C -0.754 174.952 175.900 -0.324 0.000 1.166 106 Y CA 0.271 58.300 58.100 -0.118 0.000 1.163 106 Y CB -2.265 36.248 38.460 0.089 0.000 0.974 106 Y HN 0.275 nan 8.280 nan 0.000 0.511 107 P HA -0.049 nan 4.420 nan 0.000 0.230 107 P C 0.916 178.193 177.300 -0.038 0.000 1.158 107 P CA 1.356 64.428 63.100 -0.047 0.000 0.769 107 P CB 0.043 31.755 31.700 0.019 0.000 0.807 108 D N -1.717 118.667 120.400 -0.028 0.000 2.178 108 D HA -0.197 4.443 4.640 -0.001 0.000 0.201 108 D C 1.702 178.006 176.300 0.006 0.000 0.980 108 D CA 1.127 55.117 54.000 -0.016 0.000 0.842 108 D CB -0.808 39.969 40.800 -0.039 0.000 0.948 108 D HN 0.227 nan 8.370 nan 0.000 0.472 109 Y N 1.811 122.010 120.300 -0.169 0.000 2.133 109 Y HA -0.090 4.459 4.550 -0.000 0.000 0.287 109 Y C -0.834 175.092 175.900 0.043 0.000 1.134 109 Y CA 1.542 59.578 58.100 -0.107 0.000 1.133 109 Y CB -0.981 37.329 38.460 -0.250 0.000 0.987 109 Y HN 0.029 nan 8.280 nan 0.000 0.502 110 P HA -0.084 nan 4.420 nan 0.000 0.222 110 P C 1.295 178.792 177.300 0.327 0.000 1.153 110 P CA 1.637 64.849 63.100 0.185 0.000 0.798 110 P CB 0.183 31.908 31.700 0.040 0.000 0.796 111 L N -1.257 120.092 121.223 0.211 0.000 2.470 111 L HA 0.247 4.587 4.340 -0.001 0.000 0.219 111 L C 2.615 179.623 176.870 0.230 0.000 1.071 111 L CA 0.670 55.659 54.840 0.249 0.000 0.850 111 L CB -0.760 41.363 42.059 0.105 0.000 1.040 111 L HN -0.167 nan 8.230 nan 0.000 0.475 112 A N -0.257 122.628 122.820 0.108 0.000 1.969 112 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 112 A C 2.314 179.917 177.584 0.031 0.000 1.169 112 A CA 1.574 53.636 52.037 0.042 0.000 0.635 112 A CB -0.711 18.278 19.000 -0.018 0.000 0.810 112 A HN 0.177 nan 8.150 nan 0.000 0.445 113 V N -1.591 118.318 119.914 -0.008 0.000 2.720 113 V HA -0.199 3.920 4.120 -0.001 0.000 0.256 113 V C 1.800 177.822 176.094 -0.120 0.000 1.082 113 V CA 1.560 63.777 62.300 -0.138 0.000 1.101 113 V CB -0.674 30.953 31.823 -0.327 0.000 0.693 113 V HN 0.771 nan 8.190 nan 0.000 0.479 114 W N -0.382 120.927 121.300 0.015 0.000 2.937 114 W HA 0.133 4.793 4.660 -0.001 0.000 0.245 114 W C 1.889 178.224 176.519 -0.307 0.000 1.306 114 W CA -0.100 57.189 57.345 -0.094 0.000 1.470 114 W CB 0.175 29.573 29.460 -0.104 0.000 1.132 114 W HN 0.067 nan 8.180 nan 0.000 0.675 115 R N -0.642 119.866 120.500 0.014 0.000 2.508 115 R HA 0.149 4.489 4.340 -0.001 0.000 0.300 115 R C 0.399 176.697 176.300 -0.003 0.000 0.970 115 R CA -0.039 56.036 56.100 -0.042 0.000 1.102 115 R CB -0.728 29.564 30.300 -0.013 0.000 1.246 115 R HN -0.168 nan 8.270 nan 0.000 0.539 116 T N 1.920 116.501 114.554 0.046 0.000 2.928 116 T HA 0.131 4.480 4.350 -0.001 0.000 0.305 116 T C 0.117 174.871 174.700 0.091 0.000 1.035 116 T CA 0.221 62.357 62.100 0.060 0.000 1.145 116 T CB 0.364 69.262 68.868 0.051 0.000 0.963 116 T HN 0.480 nan 8.240 nan 0.000 0.545 117 E N 2.689 122.920 120.200 0.052 0.000 2.558 117 E HA 0.373 4.723 4.350 -0.001 0.000 0.255 117 E C 1.301 177.939 176.600 0.064 0.000 0.968 117 E CA 0.058 56.488 56.400 0.051 0.000 0.939 117 E CB -0.871 28.846 29.700 0.028 0.000 0.921 117 E HN 1.641 nan 8.360 nan 0.000 0.477 118 G N 1.905 110.749 108.800 0.073 0.000 2.176 118 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.252 118 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.252 118 G C 0.162 175.090 174.900 0.046 0.000 1.024 118 G CA 0.058 45.185 45.100 0.046 0.000 0.755 118 G HN 1.502 nan 8.290 nan 0.000 0.507 119 F N 1.385 121.307 119.950 -0.048 0.000 2.635 119 F HA 0.429 4.955 4.527 -0.001 0.000 0.379 119 F C 0.896 176.643 175.800 -0.089 0.000 1.094 119 F CA 0.304 58.262 58.000 -0.070 0.000 1.300 119 F CB 0.460 39.436 39.000 -0.041 0.000 1.035 119 F HN 0.253 nan 8.300 nan 0.000 0.581 120 R N 4.693 124.572 120.500 -1.035 0.000 2.532 120 R HA 0.141 4.481 4.340 -0.001 0.000 0.297 120 R C -0.952 174.677 176.300 -1.117 0.000 0.984 120 R CA -1.085 54.500 56.100 -0.859 0.000 0.884 120 R CB 1.250 31.172 30.300 -0.631 0.000 1.182 120 R HN 0.651 nan 8.270 nan 0.000 0.442 121 H N 4.792 123.426 119.070 -0.727 0.000 3.004 121 H HA 0.099 4.654 4.556 -0.001 0.000 0.316 121 H C -2.154 173.026 175.328 -0.246 0.000 1.014 121 H CA -1.098 54.736 56.048 -0.357 0.000 1.454 121 H CB 0.834 30.626 29.762 0.051 0.000 1.472 121 H HN 0.279 nan 8.280 nan 0.000 0.571 122 P HA 0.061 nan 4.420 nan 0.000 0.274 122 P C 0.170 177.589 177.300 0.199 0.000 1.237 122 P CA -0.259 62.828 63.100 -0.022 0.000 0.793 122 P CB 1.161 32.795 31.700 -0.110 0.000 0.977 123 D N -0.596 119.858 120.400 0.091 0.000 2.324 123 D HA 0.079 4.719 4.640 -0.001 0.000 0.212 123 D C 0.187 176.555 176.300 0.112 0.000 0.984 123 D CA 0.787 54.850 54.000 0.104 0.000 0.885 123 D CB 0.668 41.498 40.800 0.050 0.000 0.996 123 D HN 0.080 nan 8.370 nan 0.000 0.505 124 V N 0.780 120.744 119.914 0.083 0.000 2.925 124 V HA 0.456 4.576 4.120 -0.001 0.000 0.311 124 V C -1.541 174.614 176.094 0.102 0.000 1.104 124 V CA -0.641 61.729 62.300 0.117 0.000 0.954 124 V CB 2.644 34.554 31.823 0.145 0.000 1.022 124 V HN -0.225 nan 8.190 nan 0.000 0.427 125 V N 6.566 126.580 119.914 0.166 0.000 2.525 125 V HA 0.505 4.625 4.120 -0.001 0.000 0.299 125 V C -0.702 175.525 176.094 0.220 0.000 1.034 125 V CA -0.596 61.809 62.300 0.176 0.000 0.863 125 V CB 1.554 33.529 31.823 0.253 0.000 0.999 125 V HN 0.774 nan 8.190 nan 0.000 0.423 126 L N 6.415 127.770 121.223 0.219 0.000 2.272 126 L HA 0.682 5.022 4.340 -0.001 0.000 0.289 126 L C -0.454 176.557 176.870 0.235 0.000 1.032 126 L CA 0.067 55.044 54.840 0.229 0.000 0.810 126 L CB 1.691 43.910 42.059 0.267 0.000 1.205 126 L HN 0.449 nan 8.230 nan 0.000 0.422 127 V N 5.186 125.180 119.914 0.134 0.000 2.294 127 V HA 0.370 4.490 4.120 -0.001 0.000 0.272 127 V C -0.368 175.691 176.094 -0.058 0.000 1.027 127 V CA -0.156 62.133 62.300 -0.018 0.000 0.823 127 V CB 0.851 32.430 31.823 -0.406 0.000 1.030 127 V HN 0.830 nan 8.190 nan 0.000 0.457 128 D N 3.025 123.467 120.400 0.069 0.000 2.822 128 D HA 0.358 4.997 4.640 -0.001 0.000 0.327 128 D C 0.527 176.891 176.300 0.106 0.000 1.577 128 D CA 0.562 54.605 54.000 0.072 0.000 0.785 128 D CB 0.693 41.557 40.800 0.106 0.000 1.199 128 D HN 0.551 nan 8.370 nan 0.000 0.443 129 G N -0.632 108.245 108.800 0.127 0.000 3.340 129 G HA2 0.427 4.386 3.960 -0.001 0.000 0.176 129 G HA3 0.427 4.386 3.960 -0.001 0.000 0.176 129 G C -0.204 174.697 174.900 0.003 0.000 1.103 129 G CA -0.466 44.739 45.100 0.174 0.000 0.779 129 G HN -0.038 nan 8.290 nan 0.000 0.673 130 R N -0.843 119.601 120.500 -0.094 0.000 2.691 130 R HA 0.485 4.825 4.340 -0.001 0.000 0.259 130 R C -0.415 175.721 176.300 -0.274 0.000 1.048 130 R CA -1.062 54.760 56.100 -0.465 0.000 1.086 130 R CB -0.114 29.669 30.300 -0.862 0.000 1.166 130 R HN 0.493 nan 8.270 nan 0.000 0.526 131 F N 0.280 120.031 119.950 -0.332 0.000 2.970 131 F HA -0.290 4.237 4.527 -0.000 0.000 0.251 131 F C 1.443 177.201 175.800 -0.070 0.000 0.993 131 F CA 0.410 58.324 58.000 -0.144 0.000 0.869 131 F CB -1.164 37.736 39.000 -0.166 0.000 0.762 131 F HN 0.468 nan 8.300 nan 0.000 0.817 132 R N -0.233 120.304 120.500 0.062 0.000 2.073 132 R HA -0.095 4.245 4.340 -0.001 0.000 0.234 132 R C 1.957 178.226 176.300 -0.052 0.000 1.134 132 R CA 1.657 57.702 56.100 -0.091 0.000 0.952 132 R CB -0.386 29.836 30.300 -0.130 0.000 0.850 132 R HN 0.405 nan 8.270 nan 0.000 0.433 133 V N 0.503 120.530 119.914 0.189 0.000 2.392 133 V HA -0.193 3.927 4.120 -0.001 0.000 0.249 133 V C 2.392 178.500 176.094 0.025 0.000 1.059 133 V CA 2.141 64.515 62.300 0.124 0.000 1.051 133 V CB -0.918 30.827 31.823 -0.131 0.000 0.658 133 V HN 0.570 nan 8.190 nan 0.000 0.455 134 G N -1.390 107.457 108.800 0.079 0.000 2.408 134 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.217 134 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.217 134 G C 1.689 176.559 174.900 -0.049 0.000 1.150 134 G CA 1.218 46.351 45.100 0.055 0.000 0.776 134 G HN 0.551 nan 8.290 nan 0.000 0.542 135 C N 0.871 120.080 119.300 -0.152 0.000 2.440 135 C HA 0.242 4.701 4.460 -0.001 0.000 0.278 135 C C 3.509 178.364 174.990 -0.225 0.000 1.295 135 C CA 0.648 59.418 59.018 -0.414 0.000 1.738 135 C CB -0.864 26.279 27.740 -0.995 0.000 1.987 135 C HN 0.559 nan 8.230 nan 0.000 0.492 136 A N 0.528 123.242 122.820 -0.176 0.000 1.902 136 A HA -0.089 4.230 4.320 -0.001 0.000 0.217 136 A C 2.131 179.592 177.584 -0.203 0.000 1.181 136 A CA 1.455 53.417 52.037 -0.125 0.000 0.623 136 A CB -0.568 18.420 19.000 -0.020 0.000 0.818 136 A HN 0.611 nan 8.150 nan 0.000 0.443 137 L N -1.065 120.028 121.223 -0.217 0.000 2.109 137 L HA -0.104 4.235 4.340 -0.001 0.000 0.207 137 L C 3.097 179.749 176.870 -0.365 0.000 1.086 137 L CA 0.847 55.449 54.840 -0.397 0.000 0.760 137 L CB -0.642 41.285 42.059 -0.220 0.000 0.910 137 L HN 0.439 nan 8.230 nan 0.000 0.437 138 A N 0.017 122.736 122.820 -0.167 0.000 1.908 138 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 138 A C 2.364 179.687 177.584 -0.435 0.000 1.181 138 A CA 2.492 54.424 52.037 -0.175 0.000 0.627 138 A CB -0.910 18.079 19.000 -0.020 0.000 0.818 138 A HN 0.379 nan 8.150 nan 0.000 0.445 139 T N 0.204 114.594 114.554 -0.273 0.000 2.674 139 T HA -0.011 4.339 4.350 -0.001 0.000 0.265 139 T C 2.262 176.703 174.700 -0.432 0.000 1.039 139 T CA 1.681 63.598 62.100 -0.306 0.000 1.150 139 T CB -0.530 68.419 68.868 0.134 0.000 0.864 139 T HN 0.621 nan 8.240 nan 0.000 0.427 140 A N 0.897 123.456 122.820 -0.434 0.000 1.940 140 A HA -0.034 4.286 4.320 -0.001 0.000 0.219 140 A C 1.766 179.075 177.584 -0.458 0.000 1.176 140 A CA 1.444 53.192 52.037 -0.482 0.000 0.631 140 A CB -0.799 17.788 19.000 -0.689 0.000 0.814 140 A HN 0.492 nan 8.150 nan 0.000 0.446 141 F N -0.579 119.186 119.950 -0.307 0.000 2.754 141 F HA 0.162 4.689 4.527 -0.001 0.000 0.297 141 F C 2.265 177.864 175.800 -0.335 0.000 1.122 141 F CA 0.649 58.474 58.000 -0.292 0.000 1.400 141 F CB -0.040 38.778 39.000 -0.304 0.000 1.117 141 F HN 0.114 nan 8.300 nan 0.000 0.587 142 S N -0.133 115.329 115.700 -0.397 0.000 2.514 142 S HA 0.226 4.695 4.470 -0.001 0.000 0.223 142 S C 0.875 175.222 174.600 -0.421 0.000 1.046 142 S CA -0.341 57.515 58.200 -0.572 0.000 0.914 142 S CB -0.100 62.345 63.200 -1.257 0.000 0.807 142 S HN 0.267 nan 8.310 nan 0.000 0.497 143 I N 1.644 121.988 120.570 -0.377 0.000 2.892 143 I HA 0.180 4.349 4.170 -0.001 0.000 0.287 143 I C 1.074 177.320 176.117 0.214 0.000 1.205 143 I CA 0.239 61.580 61.300 0.067 0.000 1.409 143 I CB 0.642 38.750 38.000 0.180 0.000 1.367 143 I HN 0.077 nan 8.210 nan 0.000 0.597 144 T N 1.344 116.188 114.554 0.482 0.000 3.040 144 T HA 0.292 4.641 4.350 -0.001 0.000 0.266 144 T C 0.429 175.193 174.700 0.107 0.000 1.005 144 T CA -0.522 61.717 62.100 0.232 0.000 0.906 144 T CB -0.043 68.951 68.868 0.211 0.000 1.082 144 T HN 0.910 nan 8.240 nan 0.000 0.531 145 R N -0.164 120.379 120.500 0.073 0.000 2.764 145 R HA 0.723 5.062 4.340 -0.001 0.000 0.270 145 R C -3.568 172.771 176.300 0.065 0.000 1.014 145 R CA -2.257 53.820 56.100 -0.037 0.000 0.904 145 R CB 0.074 30.258 30.300 -0.193 0.000 1.236 145 R HN -0.155 nan 8.270 nan 0.000 0.466 146 P HA 0.081 nan 4.420 nan 0.000 0.271 146 P C -0.644 176.737 177.300 0.134 0.000 1.218 146 P CA -0.473 62.683 63.100 0.094 0.000 0.780 146 P CB 0.990 32.727 31.700 0.062 0.000 0.901 147 V N -0.877 119.135 119.914 0.164 0.000 3.102 147 V HA 0.678 4.798 4.120 -0.001 0.000 0.312 147 V C -0.526 175.659 176.094 0.152 0.000 1.135 147 V CA -0.686 61.723 62.300 0.180 0.000 1.022 147 V CB 1.872 33.846 31.823 0.251 0.000 1.056 147 V HN 0.348 nan 8.190 nan 0.000 0.436 148 T N 3.446 118.090 114.554 0.151 0.000 2.806 148 T HA 0.629 4.979 4.350 -0.001 0.000 0.290 148 T C -0.512 174.300 174.700 0.188 0.000 0.966 148 T CA 0.014 62.208 62.100 0.156 0.000 1.060 148 T CB 0.884 69.832 68.868 0.133 0.000 0.927 148 T HN 0.811 nan 8.240 nan 0.000 0.485 149 L N 4.736 126.094 121.223 0.224 0.000 2.333 149 L HA 0.625 4.964 4.340 -0.001 0.000 0.280 149 L C -1.343 175.715 176.870 0.314 0.000 1.004 149 L CA -0.835 54.158 54.840 0.256 0.000 0.820 149 L CB 0.843 43.033 42.059 0.219 0.000 1.247 149 L HN 0.557 nan 8.230 nan 0.000 0.416 150 L N 5.254 126.636 121.223 0.266 0.000 2.287 150 L HA 0.430 4.770 4.340 -0.001 0.000 0.287 150 L C -1.184 175.866 176.870 0.300 0.000 1.022 150 L CA -0.361 54.626 54.840 0.246 0.000 0.814 150 L CB 1.543 43.704 42.059 0.170 0.000 1.217 150 L HN 0.512 nan 8.230 nan 0.000 0.420 151 F N 2.905 122.956 119.950 0.168 0.000 2.430 151 F HA 0.273 4.800 4.527 -0.001 0.000 0.362 151 F C 0.192 176.091 175.800 0.164 0.000 1.103 151 F CA -1.475 56.640 58.000 0.191 0.000 1.045 151 F CB 1.028 40.185 39.000 0.261 0.000 1.276 151 F HN 0.449 nan 8.300 nan 0.000 0.444 152 D N 3.723 124.368 120.400 0.409 0.000 2.458 152 D HA 0.095 4.734 4.640 -0.001 0.000 0.243 152 D C 0.194 176.704 176.300 0.350 0.000 1.146 152 D CA 0.970 55.136 54.000 0.277 0.000 0.877 152 D CB 0.525 41.409 40.800 0.141 0.000 1.176 152 D HN 0.591 nan 8.370 nan 0.000 0.461 153 D N 2.016 122.550 120.400 0.223 0.000 2.699 153 D HA -0.290 4.350 4.640 -0.001 0.000 0.239 153 D C -1.433 174.990 176.300 0.204 0.000 1.136 153 D CA 0.423 54.518 54.000 0.159 0.000 0.668 153 D CB -1.487 39.365 40.800 0.087 0.000 1.060 153 D HN 0.435 nan 8.370 nan 0.000 0.429 154 Y N 0.868 121.202 120.300 0.057 0.000 2.365 154 Y HA 0.411 4.961 4.550 -0.001 0.000 0.340 154 Y C 0.310 176.154 175.900 -0.093 0.000 1.016 154 Y CA -0.131 57.895 58.100 -0.123 0.000 1.196 154 Y CB 0.566 38.877 38.460 -0.248 0.000 1.167 154 Y HN 0.083 nan 8.280 nan 0.000 0.509 155 S N 2.918 118.307 115.700 -0.519 0.000 2.578 155 S HA 0.444 4.914 4.470 -0.001 0.000 0.301 155 S C 0.464 174.660 174.600 -0.674 0.000 1.091 155 S CA -0.373 57.575 58.200 -0.419 0.000 1.032 155 S CB 1.563 64.641 63.200 -0.203 0.000 1.064 155 S HN 0.841 nan 8.310 nan 0.000 0.508 156 Q N 0.810 120.385 119.800 -0.376 0.000 2.515 156 Q HA 0.062 4.401 4.340 -0.001 0.000 0.214 156 Q C 0.871 176.756 176.000 -0.192 0.000 0.971 156 Q CA 0.774 56.417 55.803 -0.267 0.000 0.952 156 Q CB -0.933 27.746 28.738 -0.098 0.000 0.999 156 Q HN 0.861 nan 8.270 nan 0.000 0.524 157 R N -0.524 119.859 120.500 -0.196 0.000 2.644 157 R HA 0.020 4.360 4.340 -0.001 0.000 0.265 157 R C 0.746 177.014 176.300 -0.052 0.000 0.985 157 R CA 0.313 56.357 56.100 -0.093 0.000 1.097 157 R CB 0.355 30.617 30.300 -0.063 0.000 0.931 157 R HN 0.323 nan 8.270 nan 0.000 0.419 158 R N 1.743 122.251 120.500 0.013 0.000 2.162 158 R HA -0.255 4.085 4.340 -0.001 0.000 0.245 158 R C 1.863 178.213 176.300 0.083 0.000 1.129 158 R CA 2.896 59.026 56.100 0.051 0.000 0.940 158 R CB -0.579 29.775 30.300 0.090 0.000 0.875 158 R HN 0.862 nan 8.270 nan 0.000 0.437 159 W N 1.308 122.582 121.300 -0.043 0.000 2.379 159 W HA -0.209 4.451 4.660 -0.001 0.000 0.307 159 W C 1.435 177.953 176.519 -0.002 0.000 1.200 159 W CA 1.465 58.804 57.345 -0.010 0.000 1.297 159 W CB -0.088 29.369 29.460 -0.004 0.000 1.140 159 W HN 0.263 nan 8.180 nan 0.000 0.507 160 Q N -1.124 118.637 119.800 -0.066 0.000 2.245 160 Q HA -0.149 4.191 4.340 -0.001 0.000 0.201 160 Q C 2.319 178.211 176.000 -0.181 0.000 0.955 160 Q CA 1.547 57.228 55.803 -0.202 0.000 0.870 160 Q CB -0.778 27.752 28.738 -0.348 0.000 0.945 160 Q HN 0.664 nan 8.270 nan 0.000 0.461 161 H N 1.546 120.517 119.070 -0.165 0.000 2.546 161 H HA -0.012 4.544 4.556 -0.001 0.000 0.277 161 H C 1.848 177.169 175.328 -0.012 0.000 1.004 161 H CA 1.117 57.139 56.048 -0.042 0.000 1.231 161 H CB -0.550 29.178 29.762 -0.058 0.000 1.382 161 H HN 0.455 nan 8.280 nan 0.000 0.580 162 Q N 1.142 120.891 119.800 -0.084 0.000 2.364 162 Q HA -0.070 4.270 4.340 -0.001 0.000 0.209 162 Q C 2.119 178.101 176.000 -0.031 0.000 0.977 162 Q CA 1.839 57.594 55.803 -0.081 0.000 0.885 162 Q CB -0.801 27.846 28.738 -0.153 0.000 0.941 162 Q HN 0.746 nan 8.270 nan 0.000 0.464 163 V N -1.716 118.188 119.914 -0.016 0.000 2.809 163 V HA -0.104 4.016 4.120 -0.001 0.000 0.256 163 V C 1.606 177.669 176.094 -0.052 0.000 1.080 163 V CA 1.405 63.697 62.300 -0.014 0.000 1.102 163 V CB -0.434 31.343 31.823 -0.076 0.000 0.705 163 V HN 0.234 nan 8.190 nan 0.000 0.475 164 E N 0.704 120.899 120.200 -0.009 0.000 2.347 164 E HA -0.188 4.162 4.350 -0.001 0.000 0.196 164 E C 2.062 178.606 176.600 -0.094 0.000 1.008 164 E CA 1.049 57.462 56.400 0.022 0.000 0.852 164 E CB -0.033 29.728 29.700 0.102 0.000 0.783 164 E HN 0.843 nan 8.360 nan 0.000 0.505 165 E N -0.030 120.025 120.200 -0.242 0.000 2.204 165 E HA -0.160 4.189 4.350 -0.001 0.000 0.194 165 E C 0.947 177.186 176.600 -0.602 0.000 0.989 165 E CA 0.922 57.022 56.400 -0.499 0.000 0.824 165 E CB 0.158 29.366 29.700 -0.820 0.000 0.756 165 E HN 0.201 nan 8.360 nan 0.000 0.477 166 F N -1.200 118.700 119.950 -0.085 0.000 2.680 166 F HA 0.170 4.696 4.527 -0.001 0.000 0.290 166 F C 1.409 177.103 175.800 -0.177 0.000 1.114 166 F CA -0.139 57.777 58.000 -0.140 0.000 1.333 166 F CB 0.356 39.196 39.000 -0.267 0.000 1.091 166 F HN -0.019 nan 8.300 nan 0.000 0.606 167 L N -0.573 120.617 121.223 -0.054 0.000 2.590 167 L HA 0.470 4.810 4.340 -0.001 0.000 0.227 167 L C 1.245 178.158 176.870 0.072 0.000 1.099 167 L CA 0.538 55.298 54.840 -0.132 0.000 0.872 167 L CB -0.644 41.048 42.059 -0.611 0.000 1.088 167 L HN 0.196 nan 8.230 nan 0.000 0.479 168 G N -0.280 108.562 108.800 0.070 0.000 2.741 168 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.222 168 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.222 168 G C -0.023 175.013 174.900 0.227 0.000 1.364 168 G CA -0.520 44.650 45.100 0.117 0.000 0.866 168 G HN 0.548 nan 8.290 nan 0.000 0.555 169 A N 1.548 124.440 122.820 0.119 0.000 2.401 169 A HA 0.726 5.045 4.320 -0.001 0.000 0.259 169 A C -0.969 176.558 177.584 -0.095 0.000 1.103 169 A CA -0.049 52.018 52.037 0.050 0.000 0.789 169 A CB 0.206 19.209 19.000 0.005 0.000 1.035 169 A HN 0.862 nan 8.150 nan 0.000 0.491 170 P HA 0.463 nan 4.420 nan 0.000 0.281 170 P C -0.471 176.601 177.300 -0.379 0.000 1.264 170 P CA -0.532 62.120 63.100 -0.747 0.000 0.824 170 P CB 1.134 32.049 31.700 -1.309 0.000 1.092 174 G N 5.245 114.040 108.800 -0.008 0.000 2.665 174 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.326 174 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.326 174 G C 0.789 175.695 174.900 0.010 0.000 1.231 174 G CA 1.096 46.196 45.100 0.000 0.000 0.992 174 G HN 0.843 nan 8.290 nan 0.000 0.549 175 R N -0.075 120.438 120.500 0.022 0.000 2.334 175 R HA 0.589 4.929 4.340 -0.001 0.000 0.216 175 R C 0.891 177.239 176.300 0.080 0.000 0.905 175 R CA 0.112 56.238 56.100 0.044 0.000 1.064 175 R CB 0.129 30.450 30.300 0.035 0.000 1.046 175 R HN 0.489 nan 8.270 nan 0.000 0.508 176 L N 1.441 122.698 121.223 0.055 0.000 2.275 176 L HA 0.553 4.892 4.340 -0.001 0.000 0.288 176 L C -0.659 176.215 176.870 0.006 0.000 1.046 176 L CA -0.740 54.141 54.840 0.069 0.000 0.805 176 L CB 1.425 43.511 42.059 0.045 0.000 1.193 176 L HN 0.202 nan 8.230 nan 0.000 0.426 177 A N 4.853 127.665 122.820 -0.013 0.000 2.274 177 A HA 0.805 5.124 4.320 -0.001 0.000 0.309 177 A C -0.245 177.189 177.584 -0.250 0.000 1.226 177 A CA -0.109 51.748 52.037 -0.300 0.000 0.853 177 A CB 0.495 19.050 19.000 -0.742 0.000 1.146 177 A HN 0.972 nan 8.150 nan 0.000 0.518 178 A N 2.701 125.319 122.820 -0.336 0.000 2.271 178 A HA 0.758 5.077 4.320 -0.001 0.000 0.317 178 A C -0.870 176.514 177.584 -0.333 0.000 1.245 178 A CA -0.318 51.612 52.037 -0.178 0.000 0.857 178 A CB 0.019 18.969 19.000 -0.083 0.000 1.175 178 A HN 0.649 nan 8.150 nan 0.000 0.512 179 F N 0.406 120.344 119.950 -0.020 0.000 2.508 179 F HA 0.540 5.066 4.527 -0.001 0.000 0.325 179 F C 0.409 176.217 175.800 0.013 0.000 1.090 179 F CA -0.649 57.338 58.000 -0.022 0.000 0.945 179 F CB 2.241 41.222 39.000 -0.031 0.000 1.156 179 F HN 0.510 nan 8.300 nan 0.000 0.463 180 Q N 2.286 122.206 119.800 0.200 0.000 2.398 180 Q HA 0.501 4.840 4.340 -0.001 0.000 0.251 180 Q C -1.371 174.707 176.000 0.130 0.000 0.999 180 Q CA -0.314 55.570 55.803 0.136 0.000 0.874 180 Q CB 1.085 29.874 28.738 0.085 0.000 1.215 180 Q HN 0.504 nan 8.270 nan 0.000 0.470 181 V N 4.339 124.324 119.914 0.118 0.000 2.394 181 V HA 0.420 4.540 4.120 -0.001 0.000 0.282 181 V C 0.037 176.170 176.094 0.065 0.000 1.031 181 V CA -0.700 61.643 62.300 0.072 0.000 0.881 181 V CB 1.468 33.315 31.823 0.040 0.000 0.982 181 V HN 0.663 nan 8.190 nan 0.000 0.451 182 E N 4.953 125.181 120.200 0.047 0.000 2.191 182 E HA 0.442 4.792 4.350 -0.001 0.000 0.274 182 E C -2.631 173.993 176.600 0.040 0.000 0.948 182 E CA -2.103 54.327 56.400 0.050 0.000 0.802 182 E CB 1.875 31.603 29.700 0.048 0.000 1.137 182 E HN 0.390 nan 8.360 nan 0.000 0.397 183 P HA -0.024 nan 4.420 nan 0.000 0.268 183 P C -0.614 176.722 177.300 0.060 0.000 1.208 183 P CA 0.355 63.484 63.100 0.048 0.000 0.777 183 P CB 0.448 32.185 31.700 0.062 0.000 0.875 184 Q N 1.051 120.900 119.800 0.081 0.000 2.702 184 Q HA 0.530 4.869 4.340 -0.001 0.000 0.289 184 Q C -3.134 172.973 176.000 0.179 0.000 0.923 184 Q CA -1.876 54.004 55.803 0.129 0.000 0.787 184 Q CB 0.962 29.803 28.738 0.172 0.000 1.476 184 Q HN 0.134 nan 8.270 nan 0.000 0.402 185 P HA 0.359 nan 4.420 nan 0.000 0.276 185 P C -0.585 176.703 177.300 -0.020 0.000 1.244 185 P CA -0.351 62.779 63.100 0.051 0.000 0.801 185 P CB 0.804 32.518 31.700 0.023 0.000 1.006 186 I N 2.732 123.136 120.570 -0.275 0.000 2.337 186 I HA 0.193 4.363 4.170 -0.001 0.000 0.291 186 I C -1.924 173.992 176.117 -0.335 0.000 1.046 186 I CA -2.000 58.887 61.300 -0.688 0.000 1.324 186 I CB 0.586 38.131 38.000 -0.758 0.000 1.409 186 I HN 0.149 nan 8.210 nan 0.000 0.494 187 P HA 0.208 nan 4.420 nan 0.000 0.282 187 P C -2.114 175.125 177.300 -0.101 0.000 1.262 187 P CA -1.459 61.599 63.100 -0.070 0.000 0.773 187 P CB 0.285 32.032 31.700 0.077 0.000 0.879 188 P HA -0.068 nan 4.420 nan 0.000 0.223 188 P C 1.445 178.721 177.300 -0.040 0.000 1.151 188 P CA 1.096 64.153 63.100 -0.071 0.000 0.787 188 P CB -0.146 31.523 31.700 -0.051 0.000 0.788 189 G N -0.223 108.569 108.800 -0.013 0.000 2.559 189 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.216 189 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.216 189 G C 1.270 176.182 174.900 0.021 0.000 1.126 189 G CA 0.381 45.485 45.100 0.008 0.000 0.778 189 G HN 0.243 nan 8.290 nan 0.000 0.543 190 S N -0.091 115.618 115.700 0.016 0.000 2.568 190 S HA 0.368 4.838 4.470 -0.001 0.000 0.232 190 S C 0.940 175.535 174.600 -0.008 0.000 0.975 190 S CA -0.566 57.658 58.200 0.040 0.000 0.949 190 S CB 0.206 63.473 63.200 0.112 0.000 0.829 190 S HN 0.215 nan 8.310 nan 0.000 0.479 194 L N 2.218 123.469 121.223 0.047 0.000 2.012 194 L HA -0.032 4.308 4.340 -0.001 0.000 0.210 194 L C 2.054 178.966 176.870 0.069 0.000 1.073 194 L CA 2.028 56.889 54.840 0.035 0.000 0.748 194 L CB -0.549 41.486 42.059 -0.040 0.000 0.891 194 L HN 0.494 nan 8.230 nan 0.000 0.431 195 I N -1.156 119.454 120.570 0.068 0.000 2.286 195 I HA -0.288 3.882 4.170 -0.001 0.000 0.248 195 I C 2.582 178.793 176.117 0.157 0.000 1.115 195 I CA 0.974 62.333 61.300 0.097 0.000 1.392 195 I CB -0.332 37.716 38.000 0.080 0.000 1.065 195 I HN 0.238 nan 8.210 nan 0.000 0.418 196 R N 1.331 121.933 120.500 0.171 0.000 2.096 196 R HA -0.095 4.245 4.340 -0.001 0.000 0.235 196 R C 1.391 177.907 176.300 0.360 0.000 1.127 196 R CA 1.420 57.669 56.100 0.249 0.000 0.968 196 R CB -0.820 29.641 30.300 0.268 0.000 0.861 196 R HN 0.537 nan 8.270 nan 0.000 0.440 200 S N 3.859 119.844 115.700 0.474 0.000 2.532 200 S HA 0.637 5.107 4.470 -0.001 0.000 0.318 200 S C -2.562 171.867 174.600 -0.285 0.000 1.083 200 S CA -0.927 57.354 58.200 0.136 0.000 1.131 200 S CB 1.288 64.569 63.200 0.135 0.000 0.973 200 S HN 0.264 nan 8.310 nan 0.000 0.468 201 P HA 0.000 nan 4.420 nan 0.000 0.216 201 P CA 0.000 62.109 63.100 -1.652 0.000 0.800 201 P CB 0.000 30.975 31.700 -1.208 0.000 0.726