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 3krd_1_1 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 LRAGXXXXXX 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 0.000 174.603 174.600 0.006 0.000 1.055 8 S CA 0.000 58.203 58.200 0.004 0.000 1.107 8 S CB 0.000 63.204 63.200 0.006 0.000 0.593 9 P HA -0.175 nan 4.420 nan 0.000 0.218 9 P C 1.223 178.535 177.300 0.020 0.000 1.150 9 P CA 1.460 64.566 63.100 0.010 0.000 0.841 9 P CB 0.142 31.850 31.700 0.013 0.000 0.784 10 E N -1.176 119.038 120.200 0.023 0.000 2.158 10 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 10 E C 2.076 178.696 176.600 0.033 0.000 0.982 10 E CA 0.611 57.031 56.400 0.032 0.000 0.823 10 E CB -0.217 29.500 29.700 0.029 0.000 0.766 10 E HN 0.187 nan 8.360 nan 0.000 0.468 11 Q N 1.337 121.150 119.800 0.022 0.000 2.020 11 Q HA -0.065 4.275 4.340 -0.000 0.000 0.198 11 Q C 2.036 178.046 176.000 0.017 0.000 0.974 11 Q CA 1.862 57.677 55.803 0.020 0.000 0.829 11 Q CB -0.444 28.301 28.738 0.012 0.000 0.894 11 Q HN 0.202 nan 8.270 nan 0.000 0.433 12 A N 0.454 123.276 122.820 0.004 0.000 1.873 12 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 12 A C 2.189 179.765 177.584 -0.014 0.000 1.193 12 A CA 2.284 54.310 52.037 -0.017 0.000 0.629 12 A CB -0.891 18.089 19.000 -0.033 0.000 0.826 12 A HN 0.569 nan 8.150 nan 0.000 0.447 13 M N -0.524 119.086 119.600 0.017 0.000 2.089 13 M HA -0.228 4.252 4.480 -0.000 0.000 0.257 13 M C 2.163 178.549 176.300 0.145 0.000 1.071 13 M CA 2.412 57.762 55.300 0.083 0.000 1.096 13 M CB -0.287 32.384 32.600 0.117 0.000 1.330 13 M HN 0.477 nan 8.290 nan 0.000 0.403 14 R N -0.444 120.116 120.500 0.099 0.000 2.066 14 R HA -0.134 4.206 4.340 -0.000 0.000 0.232 14 R C 2.108 178.457 176.300 0.082 0.000 1.131 14 R CA 1.947 58.108 56.100 0.101 0.000 0.955 14 R CB -0.292 30.049 30.300 0.067 0.000 0.851 14 R HN 0.539 nan 8.270 nan 0.000 0.432 15 E N -0.035 120.191 120.200 0.044 0.000 2.031 15 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 15 E C 2.209 178.820 176.600 0.017 0.000 0.994 15 E CA 1.383 57.796 56.400 0.022 0.000 0.800 15 E CB 0.013 29.715 29.700 0.002 0.000 0.752 15 E HN 0.330 nan 8.360 nan 0.000 0.447 16 R N 0.290 120.789 120.500 -0.002 0.000 2.083 16 R HA -0.132 4.208 4.340 -0.000 0.000 0.237 16 R C 2.631 178.993 176.300 0.104 0.000 1.137 16 R CA 1.428 57.507 56.100 -0.036 0.000 0.951 16 R CB -0.521 29.625 30.300 -0.257 0.000 0.851 16 R HN 0.025 nan 8.270 nan 0.000 0.434 17 S N 0.435 116.297 115.700 0.269 0.000 2.382 17 S HA -0.178 4.292 4.470 -0.000 0.000 0.228 17 S C 1.823 176.430 174.600 0.011 0.000 1.027 17 S CA 1.394 59.790 58.200 0.327 0.000 0.991 17 S CB -0.070 63.391 63.200 0.435 0.000 0.823 17 S HN 0.200 nan 8.310 nan 0.000 0.469 18 E N 1.209 121.431 120.200 0.037 0.000 2.072 18 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 18 E C 1.966 178.534 176.600 -0.053 0.000 0.985 18 E CA 0.951 57.349 56.400 -0.004 0.000 0.801 18 E CB -0.530 29.182 29.700 0.019 0.000 0.750 18 E HN 0.574 nan 8.360 nan 0.000 0.452 19 L N -0.395 120.797 121.223 -0.051 0.000 2.017 19 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 19 L C 2.159 178.966 176.870 -0.105 0.000 1.073 19 L CA 1.781 56.587 54.840 -0.056 0.000 0.745 19 L CB -0.379 41.659 42.059 -0.036 0.000 0.894 19 L HN 0.207 nan 8.230 nan 0.000 0.432 20 A N -0.248 122.452 122.820 -0.200 0.000 1.902 20 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 20 A C 2.422 179.801 177.584 -0.341 0.000 1.181 20 A CA 1.637 53.477 52.037 -0.328 0.000 0.623 20 A CB -0.649 17.935 19.000 -0.694 0.000 0.818 20 A HN 0.465 nan 8.150 nan 0.000 0.443 21 R N -0.124 120.154 120.500 -0.370 0.000 2.083 21 R HA -0.139 4.201 4.340 -0.000 0.000 0.237 21 R C 2.138 178.404 176.300 -0.057 0.000 1.137 21 R CA 1.845 57.855 56.100 -0.151 0.000 0.951 21 R CB -0.244 30.020 30.300 -0.059 0.000 0.851 21 R HN 0.550 nan 8.270 nan 0.000 0.434 22 K N -1.072 119.296 120.400 -0.054 0.000 2.057 22 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 22 K C 2.073 178.665 176.600 -0.013 0.000 1.049 22 K CA 1.305 57.579 56.287 -0.021 0.000 0.931 22 K CB -0.255 32.234 32.500 -0.018 0.000 0.714 22 K HN 0.287 nan 8.250 nan 0.000 0.440 23 G N 1.569 110.354 108.800 -0.025 0.000 2.418 23 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 23 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 23 G C 1.517 176.429 174.900 0.019 0.000 1.158 23 G CA 0.635 45.733 45.100 -0.004 0.000 0.771 23 G HN 0.126 nan 8.290 nan 0.000 0.545 24 I N 1.452 122.032 120.570 0.017 0.000 2.286 24 I HA -0.137 4.033 4.170 -0.000 0.000 0.248 24 I C 3.224 179.367 176.117 0.043 0.000 1.115 24 I CA 0.961 62.290 61.300 0.049 0.000 1.392 24 I CB -0.094 37.949 38.000 0.072 0.000 1.065 24 I HN 0.230 nan 8.210 nan 0.000 0.418 25 A N 0.984 123.822 122.820 0.030 0.000 1.902 25 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 25 A C 2.272 179.872 177.584 0.026 0.000 1.181 25 A CA 1.448 53.502 52.037 0.028 0.000 0.623 25 A CB -0.535 18.478 19.000 0.022 0.000 0.818 25 A HN 0.378 nan 8.150 nan 0.000 0.443 26 R N -0.180 120.334 120.500 0.024 0.000 2.323 26 R HA 0.315 4.655 4.340 -0.000 0.000 0.198 26 R C 0.810 177.131 176.300 0.034 0.000 0.988 26 R CA 0.287 56.402 56.100 0.024 0.000 1.041 26 R CB -0.350 29.962 30.300 0.019 0.000 0.926 26 R HN 0.456 nan 8.270 nan 0.000 0.476 27 A N 1.591 124.438 122.820 0.044 0.000 2.287 27 A HA 0.270 4.590 4.320 -0.000 0.000 0.273 27 A C -0.017 177.597 177.584 0.050 0.000 1.091 27 A CA -0.547 51.526 52.037 0.060 0.000 0.817 27 A CB 0.529 19.577 19.000 0.081 0.000 1.069 27 A HN 0.075 nan 8.150 nan 0.000 0.492 28 K N 0.512 120.947 120.400 0.057 0.000 2.149 28 K HA 0.343 4.663 4.320 -0.000 0.000 0.245 28 K C -0.140 176.481 176.600 0.036 0.000 1.024 28 K CA -0.012 56.301 56.287 0.044 0.000 0.899 28 K CB 0.430 32.959 32.500 0.049 0.000 1.038 28 K HN 0.594 nan 8.250 nan 0.000 0.496 29 S N 0.382 116.097 115.700 0.025 0.000 2.608 29 S HA 0.474 4.944 4.470 -0.000 0.000 0.291 29 S C -0.479 174.129 174.600 0.013 0.000 1.146 29 S CA -0.912 57.298 58.200 0.017 0.000 1.043 29 S CB 1.529 64.738 63.200 0.014 0.000 1.037 29 S HN 0.299 nan 8.310 nan 0.000 0.520 30 V N 1.844 121.762 119.914 0.007 0.000 2.962 30 V HA 0.713 4.833 4.120 -0.000 0.000 0.313 30 V C -0.809 175.302 176.094 0.027 0.000 1.099 30 V CA -0.632 61.676 62.300 0.013 0.000 0.971 30 V CB 2.107 33.919 31.823 -0.020 0.000 1.028 30 V HN 0.644 nan 8.190 nan 0.000 0.430 31 V N 1.561 121.504 119.914 0.049 0.000 2.888 31 V HA 0.921 5.041 4.120 -0.000 0.000 0.309 31 V C -0.406 175.721 176.094 0.054 0.000 1.114 31 V CA -0.356 61.969 62.300 0.042 0.000 0.940 31 V CB 2.128 33.951 31.823 -0.001 0.000 1.021 31 V HN 1.155 nan 8.190 nan 0.000 0.426 32 A N 4.795 127.624 122.820 0.015 0.000 2.422 32 A HA 1.022 5.342 4.320 -0.000 0.000 0.302 32 A C -1.491 176.024 177.584 -0.115 0.000 1.041 32 A CA -0.484 51.476 52.037 -0.128 0.000 0.708 32 A CB 1.593 20.510 19.000 -0.138 0.000 1.257 32 A HN 1.343 nan 8.150 nan 0.000 0.414 33 L N -0.620 120.505 121.223 -0.164 0.000 2.506 33 L HA 0.948 5.288 4.340 -0.000 0.000 0.257 33 L C -0.059 176.799 176.870 -0.019 0.000 0.964 33 L CA -0.825 53.960 54.840 -0.092 0.000 0.836 33 L CB 0.983 42.981 42.059 -0.101 0.000 1.384 33 L HN 1.035 nan 8.230 nan 0.000 0.410 34 A N 1.299 124.135 122.820 0.027 0.000 2.351 34 A HA 0.773 5.093 4.320 -0.000 0.000 0.257 34 A C -0.764 177.011 177.584 0.319 0.000 1.087 34 A CA 0.318 52.430 52.037 0.125 0.000 0.798 34 A CB 0.172 19.227 19.000 0.093 0.000 1.033 34 A HN 1.453 nan 8.150 nan 0.000 0.488 35 Y N -3.055 117.293 120.300 0.080 0.000 2.725 35 Y HA 0.581 5.131 4.550 0.000 0.000 0.333 35 Y C 0.818 176.749 175.900 0.051 0.000 1.242 35 Y CA -0.356 57.795 58.100 0.085 0.000 1.059 35 Y CB 0.718 39.211 38.460 0.055 0.000 1.306 35 Y HN 0.762 nan 8.280 nan 0.000 0.454 36 A N 0.850 123.684 122.820 0.023 0.000 1.940 36 A HA 0.032 4.352 4.320 -0.000 0.000 0.219 36 A C 1.823 179.232 177.584 -0.292 0.000 1.176 36 A CA 1.981 53.969 52.037 -0.082 0.000 0.631 36 A CB -1.555 17.470 19.000 0.042 0.000 0.814 36 A HN 1.326 nan 8.150 nan 0.000 0.446 37 G N -2.572 105.833 108.800 -0.659 0.000 3.042 37 G HA2 0.443 4.403 3.960 -0.000 0.000 0.212 37 G HA3 0.443 4.403 3.960 -0.000 0.000 0.212 37 G C 0.840 175.324 174.900 -0.693 0.000 1.166 37 G CA 0.750 45.516 45.100 -0.557 0.000 0.767 37 G HN 1.491 nan 8.290 nan 0.000 0.546 38 G N -1.260 106.989 108.800 -0.918 0.000 2.145 38 G HA2 0.026 3.986 3.960 -0.000 0.000 0.203 38 G HA3 0.026 3.986 3.960 -0.000 0.000 0.203 38 G C -0.937 173.769 174.900 -0.323 0.000 1.096 38 G CA -0.016 44.807 45.100 -0.461 0.000 1.282 38 G HN 0.703 nan 8.290 nan 0.000 0.474 39 V N 0.906 120.792 119.914 -0.048 0.000 2.962 39 V HA 0.822 4.942 4.120 -0.000 0.000 0.313 39 V C -0.877 175.282 176.094 0.109 0.000 1.099 39 V CA -0.466 61.846 62.300 0.021 0.000 0.971 39 V CB 1.803 33.518 31.823 -0.180 0.000 1.028 39 V HN 1.189 nan 8.190 nan 0.000 0.430 40 L N 3.139 124.308 121.223 -0.089 0.000 2.386 40 L HA 0.761 5.101 4.340 -0.000 0.000 0.271 40 L C -1.667 174.996 176.870 -0.345 0.000 0.993 40 L CA 0.005 54.750 54.840 -0.159 0.000 0.819 40 L CB 1.700 43.628 42.059 -0.218 0.000 1.294 40 L HN 0.449 nan 8.230 nan 0.000 0.414 41 F N 4.577 124.538 119.950 0.017 0.000 2.449 41 F HA 0.723 5.250 4.527 -0.000 0.000 0.342 41 F C -0.412 175.386 175.800 -0.004 0.000 1.127 41 F CA -0.672 57.340 58.000 0.021 0.000 0.975 41 F CB 2.159 41.198 39.000 0.066 0.000 1.146 41 F HN 0.161 nan 8.300 nan 0.000 0.444 42 V N 2.980 122.992 119.914 0.165 0.000 2.569 42 V HA 0.869 4.989 4.120 -0.000 0.000 0.301 42 V C -0.686 175.453 176.094 0.076 0.000 1.044 42 V CA -0.815 61.536 62.300 0.085 0.000 0.874 42 V CB 1.538 33.373 31.823 0.021 0.000 1.002 42 V HN 0.892 nan 8.190 nan 0.000 0.424 43 A N 3.160 126.020 122.820 0.066 0.000 2.475 43 A HA 0.798 5.118 4.320 -0.000 0.000 0.301 43 A C -0.644 176.964 177.584 0.039 0.000 1.059 43 A CA -0.676 51.389 52.037 0.048 0.000 0.710 43 A CB 1.622 20.649 19.000 0.045 0.000 1.288 43 A HN 0.842 nan 8.150 nan 0.000 0.408 44 E N 1.220 121.439 120.200 0.032 0.000 2.217 44 E HA 0.325 4.675 4.350 -0.000 0.000 0.279 44 E C -0.863 175.760 176.600 0.039 0.000 1.068 44 E CA -0.104 56.314 56.400 0.029 0.000 0.882 44 E CB 0.313 30.027 29.700 0.023 0.000 1.039 44 E HN 0.512 nan 8.360 nan 0.000 0.418 45 N N 5.973 124.696 118.700 0.038 0.000 2.616 45 N HA 0.157 4.897 4.740 -0.000 0.000 0.281 45 N C -2.402 173.125 175.510 0.029 0.000 1.145 45 N CA -1.588 51.488 53.050 0.043 0.000 0.919 45 N CB 1.682 40.207 38.487 0.064 0.000 1.509 45 N HN 0.205 nan 8.380 nan 0.000 0.537 46 P HA -0.048 nan 4.420 nan 0.000 0.217 46 P C 0.446 177.747 177.300 0.001 0.000 1.151 46 P CA 0.500 63.605 63.100 0.008 0.000 0.828 46 P CB 0.210 31.911 31.700 0.002 0.000 0.788 47 S N 0.129 115.826 115.700 -0.006 0.000 2.549 47 S HA 0.021 4.491 4.470 -0.000 0.000 0.286 47 S C 1.579 176.174 174.600 -0.008 0.000 1.314 47 S CA -0.411 57.776 58.200 -0.022 0.000 1.062 47 S CB 0.297 63.464 63.200 -0.056 0.000 0.865 47 S HN 0.020 nan 8.310 nan 0.000 0.498 48 R N 2.747 123.240 120.500 -0.012 0.000 2.081 48 R HA -0.049 4.291 4.340 -0.000 0.000 0.235 48 R C 1.896 178.200 176.300 0.007 0.000 1.131 48 R CA 1.643 57.743 56.100 -0.000 0.000 0.960 48 R CB -0.544 29.754 30.300 -0.004 0.000 0.856 48 R HN 0.801 nan 8.270 nan 0.000 0.436 49 S N -0.589 115.106 115.700 -0.009 0.000 2.666 49 S HA 0.236 4.706 4.470 -0.000 0.000 0.239 49 S C 0.449 175.048 174.600 -0.002 0.000 1.031 49 S CA -0.597 57.605 58.200 0.004 0.000 1.015 49 S CB 0.341 63.541 63.200 0.001 0.000 0.981 49 S HN 0.009 nan 8.310 nan 0.000 0.547 50 L N 2.621 123.810 121.223 -0.057 0.000 2.257 50 L HA 0.500 4.840 4.340 -0.000 0.000 0.290 50 L C -0.157 176.761 176.870 0.080 0.000 1.044 50 L CA -0.379 54.387 54.840 -0.123 0.000 0.810 50 L CB 1.174 42.942 42.059 -0.486 0.000 1.193 50 L HN 0.214 nan 8.230 nan 0.000 0.425 51 Q N 2.547 122.515 119.800 0.280 0.000 2.226 51 Q HA 0.354 4.694 4.340 -0.000 0.000 0.256 51 Q C -0.055 176.217 176.000 0.453 0.000 0.962 51 Q CA -0.607 55.379 55.803 0.306 0.000 0.887 51 Q CB 2.069 30.942 28.738 0.224 0.000 1.282 51 Q HN 0.462 nan 8.270 nan 0.000 0.449 52 K N 0.686 121.256 120.400 0.284 0.000 2.440 52 K HA 0.348 4.668 4.320 -0.000 0.000 0.207 52 K C -0.178 176.442 176.600 0.033 0.000 1.112 52 K CA 0.121 56.496 56.287 0.147 0.000 1.036 52 K CB 0.971 33.469 32.500 -0.004 0.000 0.935 52 K HN 0.403 nan 8.250 nan 0.000 0.564 53 I N 1.012 121.638 120.570 0.095 0.000 2.465 53 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 53 I C -0.688 175.494 176.117 0.108 0.000 1.014 53 I CA -0.796 60.518 61.300 0.022 0.000 1.093 53 I CB 2.075 40.100 38.000 0.042 0.000 1.267 53 I HN -0.080 nan 8.210 nan 0.000 0.431 54 S N 4.433 120.122 115.700 -0.018 0.000 2.570 54 S HA 0.294 4.764 4.470 -0.000 0.000 0.270 54 S C -1.131 172.991 174.600 -0.797 0.000 1.149 54 S CA -0.722 57.264 58.200 -0.357 0.000 0.837 54 S CB 1.849 64.936 63.200 -0.187 0.000 1.124 54 S HN 0.697 nan 8.310 nan 0.000 0.465 55 E N 2.566 121.997 120.200 -1.281 0.000 2.354 55 E HA 0.326 4.676 4.350 -0.000 0.000 0.269 55 E C -0.021 176.412 176.600 -0.279 0.000 1.036 55 E CA -0.338 55.550 56.400 -0.853 0.000 0.876 55 E CB 0.590 29.889 29.700 -0.668 0.000 1.009 55 E HN 0.677 nan 8.360 nan 0.000 0.416 56 L N 3.163 124.359 121.223 -0.045 0.000 2.519 56 L HA 0.271 4.611 4.340 -0.000 0.000 0.194 56 L C 0.017 177.018 176.870 0.220 0.000 1.072 56 L CA -0.012 54.880 54.840 0.085 0.000 0.845 56 L CB 0.431 42.601 42.059 0.185 0.000 1.138 56 L HN 0.609 nan 8.230 nan 0.000 0.487 57 Y N -0.793 119.539 120.300 0.052 0.000 2.840 57 Y HA 0.142 4.691 4.550 -0.001 0.000 0.324 57 Y C 0.447 176.396 175.900 0.082 0.000 1.378 57 Y CA -1.086 57.054 58.100 0.067 0.000 1.077 57 Y CB 0.758 39.271 38.460 0.088 0.000 1.361 57 Y HN -0.067 nan 8.280 nan 0.000 0.459 58 D N 0.396 120.684 120.400 -0.187 0.000 2.192 58 D HA -0.204 4.436 4.640 -0.000 0.000 0.189 58 D C 0.852 177.194 176.300 0.070 0.000 1.007 58 D CA 1.969 55.935 54.000 -0.057 0.000 0.859 58 D CB 0.131 40.919 40.800 -0.020 0.000 0.936 58 D HN 0.330 nan 8.370 nan 0.000 0.447 59 R N -0.422 120.143 120.500 0.108 0.000 2.629 59 R HA 0.291 4.631 4.340 -0.000 0.000 0.386 59 R C -0.546 175.849 176.300 0.157 0.000 1.071 59 R CA -0.154 55.991 56.100 0.075 0.000 1.104 59 R CB 0.790 31.028 30.300 -0.104 0.000 1.370 59 R HN 0.019 nan 8.270 nan 0.000 0.574 60 V N 0.293 120.342 119.914 0.224 0.000 2.448 60 V HA 0.707 4.827 4.120 -0.000 0.000 0.295 60 V C 0.466 176.731 176.094 0.285 0.000 1.025 60 V CA -0.942 61.513 62.300 0.258 0.000 0.859 60 V CB 1.897 33.873 31.823 0.255 0.000 0.988 60 V HN 0.308 nan 8.190 nan 0.000 0.431 61 G N 2.643 111.659 108.800 0.361 0.000 2.489 61 G HA2 0.752 4.712 3.960 -0.000 0.000 0.327 61 G HA3 0.752 4.712 3.960 -0.000 0.000 0.327 61 G C -1.664 173.385 174.900 0.248 0.000 1.189 61 G CA -0.559 44.753 45.100 0.353 0.000 0.962 61 G HN 0.575 nan 8.290 nan 0.000 0.486 62 F N 0.554 120.376 119.950 -0.212 0.000 2.556 62 F HA 0.746 5.272 4.527 -0.000 0.000 0.314 62 F C -0.341 175.168 175.800 -0.484 0.000 1.106 62 F CA -0.772 57.088 58.000 -0.233 0.000 0.911 62 F CB 2.157 41.072 39.000 -0.141 0.000 1.190 62 F HN 0.763 nan 8.300 nan 0.000 0.448 63 A N 3.978 126.190 122.820 -1.014 0.000 2.486 63 A HA 0.960 5.280 4.320 -0.000 0.000 0.300 63 A C -1.763 175.248 177.584 -0.955 0.000 1.048 63 A CA -0.130 51.431 52.037 -0.793 0.000 0.696 63 A CB 1.329 20.121 19.000 -0.347 0.000 1.278 63 A HN 1.595 nan 8.150 nan 0.000 0.405 64 A N 0.347 122.688 122.820 -0.797 0.000 2.566 64 A HA 1.027 5.347 4.320 -0.000 0.000 0.292 64 A C -0.449 176.732 177.584 -0.672 0.000 1.112 64 A CA -0.092 51.465 52.037 -0.801 0.000 0.707 64 A CB 1.502 19.902 19.000 -0.999 0.000 1.302 64 A HN 2.599 nan 8.150 nan 0.000 0.409 65 A N -0.426 122.140 122.820 -0.423 0.000 2.515 65 A HA 1.002 5.322 4.320 -0.000 0.000 0.298 65 A C 0.249 177.873 177.584 0.067 0.000 1.059 65 A CA 0.286 52.228 52.037 -0.159 0.000 0.698 65 A CB 1.168 20.128 19.000 -0.066 0.000 1.289 65 A HN 2.879 nan 8.150 nan 0.000 0.404 66 G N 0.581 109.526 108.800 0.242 0.000 2.265 66 G HA2 0.093 4.053 3.960 -0.000 0.000 0.246 66 G HA3 0.093 4.053 3.960 -0.000 0.000 0.246 66 G C -0.502 174.604 174.900 0.344 0.000 1.299 66 G CA -0.319 44.949 45.100 0.279 0.000 1.117 66 G HN 0.861 nan 8.290 nan 0.000 0.485 67 K N 0.571 121.068 120.400 0.161 0.000 2.378 67 K HA 0.368 4.688 4.320 -0.000 0.000 0.288 67 K C 1.309 177.709 176.600 -0.333 0.000 1.057 67 K CA -0.166 56.108 56.287 -0.020 0.000 0.971 67 K CB 0.130 32.567 32.500 -0.105 0.000 0.975 67 K HN 0.443 nan 8.250 nan 0.000 0.475 68 F N 5.323 124.943 119.950 -0.550 0.000 2.043 68 F HA -0.363 4.164 4.527 0.000 0.000 0.297 68 F C 1.723 176.981 175.800 -0.903 0.000 1.118 68 F CA 2.688 60.021 58.000 -1.112 0.000 1.202 68 F CB -0.415 38.323 39.000 -0.438 0.000 0.965 68 F HN 0.827 nan 8.300 nan 0.000 0.482 69 N N -0.527 117.921 118.700 -0.421 0.000 2.192 69 N HA -0.231 4.509 4.740 -0.000 0.000 0.188 69 N C 1.442 176.668 175.510 -0.472 0.000 1.013 69 N CA 1.844 54.659 53.050 -0.391 0.000 0.863 69 N CB -0.671 37.733 38.487 -0.137 0.000 0.990 69 N HN 0.565 nan 8.380 nan 0.000 0.430 70 E N -0.235 119.647 120.200 -0.529 0.000 2.076 70 E HA -0.097 4.253 4.350 -0.000 0.000 0.190 70 E C 1.453 177.939 176.600 -0.189 0.000 0.979 70 E CA 1.083 57.140 56.400 -0.571 0.000 0.807 70 E CB -0.208 28.915 29.700 -0.961 0.000 0.761 70 E HN 0.701 nan 8.360 nan 0.000 0.454 71 F N 0.810 120.686 119.950 -0.124 0.000 2.512 71 F HA 0.155 4.682 4.527 -0.000 0.000 0.296 71 F C 1.560 177.310 175.800 -0.083 0.000 1.110 71 F CA 0.614 58.617 58.000 0.006 0.000 1.446 71 F CB -0.480 38.559 39.000 0.067 0.000 1.092 71 F HN -0.158 nan 8.300 nan 0.000 0.554 72 D N 0.531 120.692 120.400 -0.399 0.000 2.149 72 D HA -0.188 4.452 4.640 -0.000 0.000 0.201 72 D C 2.033 178.223 176.300 -0.183 0.000 0.972 72 D CA 1.215 54.979 54.000 -0.393 0.000 0.835 72 D CB -0.314 39.933 40.800 -0.922 0.000 0.966 72 D HN 0.176 nan 8.370 nan 0.000 0.476 73 N N -0.060 118.562 118.700 -0.130 0.000 2.043 73 N HA -0.132 4.608 4.740 -0.000 0.000 0.193 73 N C 2.012 177.577 175.510 0.092 0.000 1.037 73 N CA 0.888 53.944 53.050 0.010 0.000 0.851 73 N CB -0.203 38.352 38.487 0.112 0.000 1.027 73 N HN 0.299 nan 8.380 nan 0.000 0.422 74 L N 0.813 122.152 121.223 0.194 0.000 2.083 74 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 74 L C 2.716 179.714 176.870 0.214 0.000 1.083 74 L CA 0.817 55.833 54.840 0.294 0.000 0.752 74 L CB -0.364 41.916 42.059 0.368 0.000 0.899 74 L HN 0.196 nan 8.230 nan 0.000 0.433 75 R N 0.557 121.000 120.500 -0.094 0.000 2.073 75 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 75 R C 2.494 178.673 176.300 -0.202 0.000 1.134 75 R CA 1.483 57.273 56.100 -0.516 0.000 0.952 75 R CB -0.077 29.789 30.300 -0.723 0.000 0.850 75 R HN 0.264 nan 8.270 nan 0.000 0.433 76 R N -0.631 119.802 120.500 -0.112 0.000 2.083 76 R HA -0.095 4.245 4.340 -0.000 0.000 0.237 76 R C 2.408 178.701 176.300 -0.011 0.000 1.137 76 R CA 1.442 57.508 56.100 -0.058 0.000 0.951 76 R CB -0.630 29.646 30.300 -0.041 0.000 0.851 76 R HN 0.415 nan 8.270 nan 0.000 0.434 77 G N 0.103 108.917 108.800 0.023 0.000 2.442 77 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 77 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 77 G C 1.479 176.386 174.900 0.012 0.000 1.141 77 G CA 0.925 46.043 45.100 0.030 0.000 0.763 77 G HN 0.472 nan 8.290 nan 0.000 0.554 78 G N 1.021 109.827 108.800 0.011 0.000 2.421 78 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.216 78 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.216 78 G C 1.774 176.710 174.900 0.059 0.000 1.171 78 G CA 0.785 45.862 45.100 -0.038 0.000 0.775 78 G HN 0.436 nan 8.290 nan 0.000 0.543 79 I N 0.315 120.905 120.570 0.034 0.000 2.226 79 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 79 I C 2.843 178.998 176.117 0.065 0.000 1.100 79 I CA 1.461 62.792 61.300 0.052 0.000 1.374 79 I CB -0.187 37.812 38.000 -0.002 0.000 1.057 79 I HN 0.198 nan 8.210 nan 0.000 0.413 80 Q N 1.073 120.900 119.800 0.045 0.000 2.030 80 Q HA -0.272 4.068 4.340 -0.000 0.000 0.204 80 Q C 2.094 178.118 176.000 0.039 0.000 0.986 80 Q CA 2.110 57.934 55.803 0.035 0.000 0.843 80 Q CB -0.644 28.113 28.738 0.031 0.000 0.904 80 Q HN 0.489 nan 8.270 nan 0.000 0.420 81 F N 0.184 120.091 119.950 -0.072 0.000 2.102 81 F HA -0.142 4.385 4.527 0.000 0.000 0.298 81 F C 1.942 177.685 175.800 -0.095 0.000 1.105 81 F CA 1.814 59.758 58.000 -0.093 0.000 1.239 81 F CB -0.704 38.202 39.000 -0.158 0.000 0.991 81 F HN 0.164 nan 8.300 nan 0.000 0.474 82 A N 0.099 122.935 122.820 0.027 0.000 1.858 82 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 82 A C 2.015 179.464 177.584 -0.226 0.000 1.190 82 A CA 2.027 53.958 52.037 -0.176 0.000 0.617 82 A CB -1.132 17.852 19.000 -0.025 0.000 0.827 82 A HN 0.461 nan 8.150 nan 0.000 0.443 83 D N -0.690 119.734 120.400 0.040 0.000 2.144 83 D HA -0.092 4.548 4.640 -0.000 0.000 0.199 83 D C 2.023 178.348 176.300 0.041 0.000 0.984 83 D CA 1.807 55.895 54.000 0.147 0.000 0.834 83 D CB -0.599 40.272 40.800 0.118 0.000 0.955 83 D HN 0.405 nan 8.370 nan 0.000 0.465 84 T N 1.031 115.544 114.554 -0.068 0.000 2.708 84 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 84 T C 1.964 176.603 174.700 -0.101 0.000 1.037 84 T CA 0.741 62.795 62.100 -0.075 0.000 1.146 84 T CB 0.155 68.940 68.868 -0.138 0.000 0.865 84 T HN 0.004 nan 8.240 nan 0.000 0.435 85 R N 0.783 121.116 120.500 -0.278 0.000 2.083 85 R HA -0.003 4.337 4.340 -0.000 0.000 0.237 85 R C 2.822 179.118 176.300 -0.007 0.000 1.137 85 R CA 1.630 57.620 56.100 -0.184 0.000 0.951 85 R CB -1.394 28.657 30.300 -0.416 0.000 0.851 85 R HN 0.503 nan 8.270 nan 0.000 0.434 86 G N -0.520 108.235 108.800 -0.075 0.000 2.450 86 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.220 86 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.220 86 G C 1.440 176.425 174.900 0.143 0.000 1.130 86 G CA 0.749 45.894 45.100 0.076 0.000 0.760 86 G HN 0.379 nan 8.290 nan 0.000 0.557 87 Y N 1.662 121.963 120.300 0.002 0.000 2.243 87 Y HA 0.253 4.804 4.550 0.001 0.000 0.293 87 Y C 2.841 178.675 175.900 -0.110 0.000 1.124 87 Y CA 0.905 58.988 58.100 -0.028 0.000 1.159 87 Y CB -0.299 38.140 38.460 -0.035 0.000 1.008 87 Y HN 0.218 nan 8.280 nan 0.000 0.527 88 A N -1.140 121.552 122.820 -0.212 0.000 2.015 88 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 88 A C 1.028 178.113 177.584 -0.832 0.000 1.163 88 A CA 1.606 53.322 52.037 -0.535 0.000 0.646 88 A CB -0.666 18.003 19.000 -0.551 0.000 0.806 88 A HN 0.579 nan 8.150 nan 0.000 0.448 89 Y N -1.891 118.327 120.300 -0.136 0.000 2.954 89 Y HA 0.509 5.059 4.550 -0.001 0.000 0.144 89 Y C 0.405 176.250 175.900 -0.091 0.000 0.882 89 Y CA -0.131 57.905 58.100 -0.106 0.000 1.796 89 Y CB 0.117 38.526 38.460 -0.084 0.000 1.228 89 Y HN 0.250 nan 8.280 nan 0.000 0.369 90 D N -2.033 118.453 120.400 0.144 0.000 2.622 90 D HA 0.328 4.968 4.640 -0.000 0.000 0.255 90 D C 0.184 176.567 176.300 0.138 0.000 1.246 90 D CA -0.527 53.529 54.000 0.093 0.000 0.795 90 D CB 1.240 42.080 40.800 0.066 0.000 1.369 90 D HN 0.096 nan 8.370 nan 0.000 0.425 91 R N 0.277 120.888 120.500 0.186 0.000 2.081 91 R HA -0.007 4.333 4.340 -0.000 0.000 0.235 91 R C 1.584 178.064 176.300 0.299 0.000 1.131 91 R CA 0.920 57.219 56.100 0.331 0.000 0.960 91 R CB -0.087 30.401 30.300 0.313 0.000 0.856 91 R HN 0.293 nan 8.270 nan 0.000 0.436 92 R N 0.692 121.298 120.500 0.177 0.000 2.316 92 R HA -0.039 4.301 4.340 -0.000 0.000 0.202 92 R C 0.708 177.070 176.300 0.103 0.000 1.029 92 R CA 0.603 56.784 56.100 0.135 0.000 1.018 92 R CB 0.077 30.366 30.300 -0.018 0.000 0.888 92 R HN 0.302 nan 8.270 nan 0.000 0.471 93 D N 0.264 120.703 120.400 0.065 0.000 2.349 93 D HA 0.008 4.648 4.640 -0.000 0.000 0.215 93 D C 0.134 176.419 176.300 -0.026 0.000 1.016 93 D CA 0.450 54.448 54.000 -0.003 0.000 0.870 93 D CB 0.547 41.318 40.800 -0.048 0.000 0.917 93 D HN -0.059 nan 8.370 nan 0.000 0.524 94 V N 1.566 121.471 119.914 -0.015 0.000 2.465 94 V HA 0.312 4.432 4.120 -0.000 0.000 0.279 94 V C 0.681 176.795 176.094 0.034 0.000 1.045 94 V CA -0.176 62.065 62.300 -0.098 0.000 0.938 94 V CB 1.467 33.012 31.823 -0.464 0.000 0.986 94 V HN 0.139 nan 8.190 nan 0.000 0.467 95 T N 0.838 115.411 114.554 0.033 0.000 2.896 95 T HA 0.548 4.897 4.350 -0.000 0.000 0.297 95 T C 1.053 175.782 174.700 0.048 0.000 1.108 95 T CA 0.023 62.164 62.100 0.068 0.000 1.004 95 T CB 1.788 70.690 68.868 0.057 0.000 1.159 95 T HN 0.667 nan 8.240 nan 0.000 0.499 96 G N 0.304 109.150 108.800 0.077 0.000 2.422 96 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.218 96 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.218 96 G C 1.409 176.205 174.900 -0.174 0.000 1.146 96 G CA 0.551 45.687 45.100 0.060 0.000 0.769 96 G HN 0.815 nan 8.290 nan 0.000 0.547 97 R N 0.050 120.428 120.500 -0.204 0.000 2.096 97 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 97 R C 2.640 178.762 176.300 -0.297 0.000 1.127 97 R CA 1.749 57.599 56.100 -0.417 0.000 0.968 97 R CB -0.269 29.945 30.300 -0.143 0.000 0.861 97 R HN 0.443 nan 8.270 nan 0.000 0.440 98 Q N 0.103 119.813 119.800 -0.150 0.000 2.050 98 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 98 Q C 2.261 178.113 176.000 -0.245 0.000 0.980 98 Q CA 1.557 57.289 55.803 -0.118 0.000 0.840 98 Q CB -0.045 28.718 28.738 0.041 0.000 0.898 98 Q HN 0.321 nan 8.270 nan 0.000 0.424 99 L N -0.155 120.951 121.223 -0.195 0.000 2.046 99 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 99 L C 2.421 179.161 176.870 -0.216 0.000 1.077 99 L CA 1.075 55.751 54.840 -0.273 0.000 0.747 99 L CB -0.515 41.527 42.059 -0.027 0.000 0.896 99 L HN 0.232 nan 8.230 nan 0.000 0.432 100 A N -0.114 122.600 122.820 -0.176 0.000 1.877 100 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 100 A C 2.176 179.675 177.584 -0.140 0.000 1.186 100 A CA 1.967 53.930 52.037 -0.122 0.000 0.620 100 A CB -0.720 17.998 19.000 -0.470 0.000 0.822 100 A HN 0.454 nan 8.150 nan 0.000 0.443 101 N N 0.390 118.947 118.700 -0.239 0.000 2.069 101 N HA -0.148 4.592 4.740 -0.000 0.000 0.191 101 N C 1.724 177.098 175.510 -0.228 0.000 1.031 101 N CA 1.913 54.844 53.050 -0.198 0.000 0.852 101 N CB -0.399 37.972 38.487 -0.193 0.000 1.018 101 N HN 0.212 nan 8.380 nan 0.000 0.423 102 V N 0.484 120.161 119.914 -0.396 0.000 2.343 102 V HA -0.223 3.896 4.120 -0.000 0.000 0.247 102 V C 1.906 177.788 176.094 -0.354 0.000 1.051 102 V CA 1.444 63.426 62.300 -0.531 0.000 1.036 102 V CB -0.835 30.338 31.823 -1.084 0.000 0.654 102 V HN 0.258 nan 8.190 nan 0.000 0.451 103 Y N 0.671 120.850 120.300 -0.201 0.000 2.224 103 Y HA -0.126 4.424 4.550 0.000 0.000 0.289 103 Y C 2.508 178.353 175.900 -0.092 0.000 1.146 103 Y CA 0.970 59.007 58.100 -0.105 0.000 1.182 103 Y CB -1.092 37.342 38.460 -0.043 0.000 0.983 103 Y HN 0.185 nan 8.280 nan 0.000 0.524 104 A N -0.221 122.627 122.820 0.046 0.000 1.865 104 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 104 A C 2.244 179.811 177.584 -0.028 0.000 1.191 104 A CA 2.012 54.044 52.037 -0.008 0.000 0.623 104 A CB -0.895 18.081 19.000 -0.040 0.000 0.826 104 A HN 0.518 nan 8.150 nan 0.000 0.444 105 Q N -0.967 118.798 119.800 -0.058 0.000 2.084 105 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 105 Q C 2.079 178.054 176.000 -0.042 0.000 0.978 105 Q CA 2.054 57.823 55.803 -0.056 0.000 0.844 105 Q CB -0.239 28.449 28.738 -0.083 0.000 0.898 105 Q HN 0.659 nan 8.270 nan 0.000 0.426 106 T N 1.363 115.889 114.554 -0.048 0.000 2.674 106 T HA -0.118 4.232 4.350 -0.000 0.000 0.265 106 T C 1.855 176.539 174.700 -0.027 0.000 1.039 106 T CA 1.147 63.224 62.100 -0.039 0.000 1.150 106 T CB -0.236 68.616 68.868 -0.027 0.000 0.864 106 T HN 0.227 nan 8.240 nan 0.000 0.427 107 L N 0.755 121.984 121.223 0.011 0.000 2.083 107 L HA 0.003 4.343 4.340 -0.000 0.000 0.209 107 L C 2.980 179.884 176.870 0.057 0.000 1.083 107 L CA 1.172 56.024 54.840 0.020 0.000 0.752 107 L CB -0.946 41.143 42.059 0.050 0.000 0.899 107 L HN 0.377 nan 8.230 nan 0.000 0.433 108 G N -0.701 108.117 108.800 0.029 0.000 2.446 108 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 108 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 108 G C 1.565 176.527 174.900 0.103 0.000 1.168 108 G CA 1.441 46.575 45.100 0.057 0.000 0.771 108 G HN 0.292 nan 8.290 nan 0.000 0.551 109 T N 1.250 115.829 114.554 0.042 0.000 2.746 109 T HA -0.026 4.324 4.350 -0.000 0.000 0.267 109 T C 2.399 177.114 174.700 0.026 0.000 1.039 109 T CA 0.993 63.109 62.100 0.027 0.000 1.142 109 T CB -0.148 68.715 68.868 -0.007 0.000 0.866 109 T HN 0.253 nan 8.240 nan 0.000 0.444 110 I N 0.356 120.923 120.570 -0.004 0.000 2.127 110 I HA -0.162 4.008 4.170 -0.000 0.000 0.241 110 I C 2.145 178.302 176.117 0.067 0.000 1.075 110 I CA 1.444 62.720 61.300 -0.040 0.000 1.334 110 I CB -0.445 37.420 38.000 -0.225 0.000 1.040 110 I HN 0.136 nan 8.210 nan 0.000 0.405 111 F N 1.509 121.466 119.950 0.012 0.000 2.192 111 F HA -0.284 4.243 4.527 -0.000 0.000 0.301 111 F C 2.402 178.233 175.800 0.051 0.000 1.079 111 F CA 2.036 60.079 58.000 0.071 0.000 1.303 111 F CB -0.395 38.666 39.000 0.102 0.000 1.024 111 F HN -0.013 nan 8.300 nan 0.000 0.494 112 T N -0.648 113.945 114.554 0.065 0.000 2.837 112 T HA -0.052 4.298 4.350 -0.000 0.000 0.248 112 T C 1.507 176.176 174.700 -0.052 0.000 1.033 112 T CA 1.394 63.487 62.100 -0.013 0.000 1.150 112 T CB -0.096 68.811 68.868 0.065 0.000 0.865 112 T HN 0.283 nan 8.240 nan 0.000 0.425 113 E N 0.493 120.680 120.200 -0.022 0.000 2.481 113 E HA 0.165 4.515 4.350 -0.000 0.000 0.198 113 E C 0.545 177.130 176.600 -0.024 0.000 1.027 113 E CA -0.031 56.355 56.400 -0.024 0.000 0.900 113 E CB 0.463 30.157 29.700 -0.011 0.000 0.993 113 E HN 0.469 nan 8.360 nan 0.000 0.482 114 Q N 0.040 119.826 119.800 -0.024 0.000 2.221 114 Q HA 0.364 4.704 4.340 -0.000 0.000 0.242 114 Q C 0.958 176.952 176.000 -0.009 0.000 0.940 114 Q CA -0.143 55.658 55.803 -0.003 0.000 0.896 114 Q CB 1.537 30.289 28.738 0.022 0.000 1.226 114 Q HN 0.089 nan 8.270 nan 0.000 0.463 115 A N 2.563 125.388 122.820 0.008 0.000 1.884 115 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 115 A C 0.833 178.415 177.584 -0.004 0.000 1.197 115 A CA 1.716 53.754 52.037 0.000 0.000 0.637 115 A CB -0.012 18.996 19.000 0.013 0.000 0.827 115 A HN 0.590 nan 8.150 nan 0.000 0.450 116 K N -0.437 119.982 120.400 0.032 0.000 2.316 116 K HA 0.508 4.828 4.320 -0.000 0.000 0.251 116 K C -3.140 173.521 176.600 0.102 0.000 0.934 116 K CA -2.425 53.885 56.287 0.038 0.000 0.802 116 K CB 1.739 34.263 32.500 0.041 0.000 1.171 116 K HN -0.019 nan 8.250 nan 0.000 0.426 117 P HA 0.053 nan 4.420 nan 0.000 0.274 117 P C -1.250 176.253 177.300 0.339 0.000 1.246 117 P CA -0.228 63.007 63.100 0.225 0.000 0.795 117 P CB 0.250 32.096 31.700 0.243 0.000 1.006 118 Y N 0.840 121.242 120.300 0.170 0.000 2.393 118 Y HA 0.096 4.646 4.550 -0.000 0.000 0.338 118 Y C 1.019 177.000 175.900 0.136 0.000 1.029 118 Y CA -0.212 57.969 58.100 0.134 0.000 1.239 118 Y CB 0.048 38.597 38.460 0.150 0.000 1.170 118 Y HN 0.373 nan 8.280 nan 0.000 0.515 119 E N 3.772 124.046 120.200 0.122 0.000 2.148 119 E HA 0.290 4.640 4.350 -0.000 0.000 0.308 119 E C -0.676 176.007 176.600 0.138 0.000 1.278 119 E CA -0.265 56.183 56.400 0.079 0.000 1.368 119 E CB -0.100 29.609 29.700 0.015 0.000 1.229 119 E HN 0.388 nan 8.360 nan 0.000 0.494 120 V N -1.737 118.311 119.914 0.223 0.000 3.188 120 V HA 0.593 4.713 4.120 -0.000 0.000 0.305 120 V C -0.943 175.264 176.094 0.188 0.000 1.232 120 V CA -1.078 61.358 62.300 0.227 0.000 1.043 120 V CB 2.479 34.481 31.823 0.298 0.000 1.068 120 V HN 0.259 nan 8.190 nan 0.000 0.439 121 E N 1.295 121.546 120.200 0.085 0.000 2.278 121 E HA 0.709 5.059 4.350 -0.000 0.000 0.272 121 E C -1.826 174.704 176.600 -0.117 0.000 0.890 121 E CA -0.691 55.717 56.400 0.013 0.000 0.770 121 E CB 2.132 31.847 29.700 0.025 0.000 1.212 121 E HN 0.837 nan 8.360 nan 0.000 0.415 122 L N 2.408 123.533 121.223 -0.164 0.000 2.319 122 L HA 0.715 5.055 4.340 -0.000 0.000 0.267 122 L C -0.678 176.037 176.870 -0.260 0.000 1.011 122 L CA -1.233 53.405 54.840 -0.337 0.000 0.818 122 L CB 2.005 43.800 42.059 -0.440 0.000 1.316 122 L HN 0.581 nan 8.230 nan 0.000 0.432 123 C N 2.119 121.217 119.300 -0.337 0.000 2.431 123 C HA 0.771 5.231 4.460 -0.000 0.000 0.321 123 C C -0.586 174.372 174.990 -0.053 0.000 1.202 123 C CA -0.345 58.605 59.018 -0.114 0.000 1.398 123 C CB 1.022 28.758 27.740 -0.006 0.000 2.047 123 C HN 0.551 nan 8.230 nan 0.000 0.465 124 V N 5.700 125.690 119.914 0.127 0.000 2.417 124 V HA 0.852 4.972 4.120 -0.000 0.000 0.291 124 V C 0.506 176.810 176.094 0.350 0.000 1.024 124 V CA 0.026 62.473 62.300 0.246 0.000 0.861 124 V CB 1.414 33.393 31.823 0.260 0.000 0.985 124 V HN 1.181 nan 8.190 nan 0.000 0.436 125 A N 4.110 127.164 122.820 0.390 0.000 2.413 125 A HA 0.928 5.248 4.320 -0.000 0.000 0.307 125 A C -0.737 177.025 177.584 0.296 0.000 1.087 125 A CA -0.622 51.614 52.037 0.332 0.000 0.750 125 A CB 1.849 21.042 19.000 0.322 0.000 1.296 125 A HN 0.839 nan 8.150 nan 0.000 0.423 126 E N 0.501 120.827 120.200 0.210 0.000 2.308 126 E HA 0.577 4.927 4.350 -0.000 0.000 0.275 126 E C -1.254 175.399 176.600 0.089 0.000 0.890 126 E CA -0.708 55.791 56.400 0.165 0.000 0.754 126 E CB 2.126 31.932 29.700 0.177 0.000 1.207 126 E HN 0.917 nan 8.360 nan 0.000 0.426 127 V N 0.460 120.409 119.914 0.058 0.000 3.103 127 V HA 0.944 5.064 4.120 -0.000 0.000 0.318 127 V C 0.267 176.351 176.094 -0.018 0.000 1.114 127 V CA -0.488 61.820 62.300 0.013 0.000 1.020 127 V CB 1.175 33.003 31.823 0.008 0.000 1.085 127 V HN 0.851 nan 8.190 nan 0.000 0.446 128 A N 0.635 123.450 122.820 -0.009 0.000 2.386 128 A HA 0.383 4.703 4.320 -0.000 0.000 0.246 128 A C 0.312 177.893 177.584 -0.006 0.000 1.089 128 A CA -0.230 51.813 52.037 0.010 0.000 0.790 128 A CB -0.357 18.661 19.000 0.029 0.000 1.042 128 A HN 0.996 nan 8.150 nan 0.000 0.497 129 H N -0.538 118.579 119.070 0.080 0.000 2.629 129 H HA 0.117 4.673 4.556 0.001 0.000 0.357 129 H C -0.283 175.117 175.328 0.120 0.000 1.121 129 H CA 0.364 56.479 56.048 0.112 0.000 1.406 129 H CB 0.469 30.290 29.762 0.099 0.000 1.456 129 H HN 0.650 nan 8.280 nan 0.000 0.579 130 Y N 0.971 121.364 120.300 0.155 0.000 2.986 130 Y HA -0.143 4.406 4.550 -0.001 0.000 0.342 130 Y C 1.662 177.611 175.900 0.081 0.000 1.275 130 Y CA 1.614 59.770 58.100 0.093 0.000 1.527 130 Y CB 0.062 38.573 38.460 0.084 0.000 1.296 130 Y HN 0.977 nan 8.280 nan 0.000 0.628 131 G N 3.150 111.400 108.800 -0.917 0.000 2.262 131 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.269 131 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.269 131 G C 0.440 175.213 174.900 -0.211 0.000 0.984 131 G CA 0.790 45.534 45.100 -0.592 0.000 0.649 131 G HN 0.814 nan 8.290 nan 0.000 0.548 132 E N -0.070 120.076 120.200 -0.091 0.000 2.345 132 E HA 0.553 4.903 4.350 -0.000 0.000 0.259 132 E C -0.200 176.385 176.600 -0.025 0.000 1.117 132 E CA 0.118 56.512 56.400 -0.010 0.000 0.913 132 E CB 0.788 30.542 29.700 0.090 0.000 1.057 132 E HN 0.083 nan 8.360 nan 0.000 0.432 133 T N 2.467 117.016 114.554 -0.008 0.000 2.892 133 T HA 0.389 4.739 4.350 -0.000 0.000 0.311 133 T C -1.337 173.364 174.700 0.001 0.000 1.033 133 T CA -0.602 61.489 62.100 -0.015 0.000 0.991 133 T CB 0.218 69.073 68.868 -0.023 0.000 0.981 133 T HN 0.439 nan 8.240 nan 0.000 0.457 134 K N 3.335 123.736 120.400 0.002 0.000 2.546 134 K HA 0.461 4.781 4.320 -0.000 0.000 0.264 134 K C -0.909 175.687 176.600 -0.007 0.000 0.937 134 K CA -0.995 55.296 56.287 0.008 0.000 0.833 134 K CB 1.883 34.402 32.500 0.032 0.000 1.378 134 K HN 0.525 nan 8.250 nan 0.000 0.432 135 R N 3.449 123.941 120.500 -0.012 0.000 2.389 135 R HA 0.242 4.582 4.340 -0.000 0.000 0.295 135 R C -2.201 174.079 176.300 -0.034 0.000 1.075 135 R CA -1.270 54.813 56.100 -0.028 0.000 1.005 135 R CB 0.489 30.767 30.300 -0.037 0.000 0.987 135 R HN 0.386 nan 8.270 nan 0.000 0.452 136 P HA -0.057 nan 4.420 nan 0.000 0.267 136 P C -1.190 176.067 177.300 -0.072 0.000 1.201 136 P CA 0.459 63.532 63.100 -0.045 0.000 0.775 136 P CB 0.539 32.205 31.700 -0.057 0.000 0.854 137 E N 1.153 121.322 120.200 -0.052 0.000 2.248 137 E HA 0.544 4.894 4.350 -0.000 0.000 0.267 137 E C -0.897 175.612 176.600 -0.153 0.000 0.877 137 E CA -0.633 55.686 56.400 -0.135 0.000 0.759 137 E CB 1.442 31.131 29.700 -0.019 0.000 1.182 137 E HN 0.279 nan 8.360 nan 0.000 0.418 138 L N 2.955 123.964 121.223 -0.355 0.000 2.386 138 L HA 0.550 4.890 4.340 -0.000 0.000 0.271 138 L C -1.316 175.289 176.870 -0.442 0.000 0.993 138 L CA -0.903 53.794 54.840 -0.237 0.000 0.819 138 L CB 1.095 43.039 42.059 -0.192 0.000 1.294 138 L HN 0.541 nan 8.230 nan 0.000 0.414 139 Y N 1.325 121.619 120.300 -0.010 0.000 2.462 139 Y HA 0.605 5.154 4.550 -0.000 0.000 0.346 139 Y C -0.272 175.606 175.900 -0.037 0.000 0.976 139 Y CA -0.740 57.348 58.100 -0.021 0.000 1.044 139 Y CB 2.362 40.826 38.460 0.007 0.000 1.230 139 Y HN 0.434 nan 8.280 nan 0.000 0.455 140 R N 2.800 123.354 120.500 0.090 0.000 2.480 140 R HA 0.726 5.066 4.340 -0.000 0.000 0.306 140 R C -2.082 174.220 176.300 0.003 0.000 0.958 140 R CA -0.632 55.474 56.100 0.011 0.000 0.861 140 R CB 0.750 31.030 30.300 -0.034 0.000 1.171 140 R HN 0.667 nan 8.270 nan 0.000 0.445 141 I N 3.200 123.753 120.570 -0.028 0.000 2.433 141 I HA 0.318 4.488 4.170 -0.000 0.000 0.292 141 I C 0.436 176.509 176.117 -0.074 0.000 1.001 141 I CA -0.384 60.891 61.300 -0.042 0.000 1.119 141 I CB 2.082 40.075 38.000 -0.011 0.000 1.289 141 I HN 0.663 nan 8.210 nan 0.000 0.438 142 T N 1.312 115.789 114.554 -0.127 0.000 2.936 142 T HA 0.337 4.687 4.350 -0.000 0.000 0.282 142 T C 1.180 175.753 174.700 -0.211 0.000 1.003 142 T CA -0.423 61.567 62.100 -0.184 0.000 1.005 142 T CB 0.651 69.309 68.868 -0.350 0.000 1.097 142 T HN 0.600 nan 8.240 nan 0.000 0.532 143 Y N 0.551 120.824 120.300 -0.044 0.000 2.348 143 Y HA -0.102 4.448 4.550 0.000 0.000 0.285 143 Y C 1.568 177.378 175.900 -0.150 0.000 1.173 143 Y CA 1.519 59.614 58.100 -0.007 0.000 1.263 143 Y CB -0.952 37.546 38.460 0.064 0.000 0.974 143 Y HN 0.697 nan 8.280 nan 0.000 0.547 144 D N -0.845 119.088 120.400 -0.777 0.000 2.369 144 D HA 0.180 4.820 4.640 -0.000 0.000 0.211 144 D C 1.671 177.727 176.300 -0.406 0.000 1.077 144 D CA 0.534 53.990 54.000 -0.907 0.000 0.842 144 D CB 0.117 40.117 40.800 -1.333 0.000 0.947 144 D HN 0.531 nan 8.370 nan 0.000 0.509 145 G N 0.144 108.787 108.800 -0.262 0.000 2.159 145 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.227 145 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.227 145 G C 0.134 174.949 174.900 -0.142 0.000 0.986 145 G CA 0.100 45.118 45.100 -0.137 0.000 0.651 145 G HN 0.364 nan 8.290 nan 0.000 0.523 146 S N -0.021 115.554 115.700 -0.207 0.000 2.565 146 S HA 0.676 5.146 4.470 -0.000 0.000 0.276 146 S C 0.221 174.758 174.600 -0.105 0.000 1.326 146 S CA 0.097 58.201 58.200 -0.160 0.000 1.045 146 S CB 1.908 64.983 63.200 -0.207 0.000 0.918 146 S HN 0.746 nan 8.310 nan 0.000 0.505 147 I N 1.316 121.849 120.570 -0.061 0.000 2.785 147 I HA 0.805 4.975 4.170 -0.000 0.000 0.302 147 I C -1.163 174.957 176.117 0.005 0.000 1.069 147 I CA -0.714 60.579 61.300 -0.011 0.000 1.045 147 I CB 1.746 39.753 38.000 0.010 0.000 1.236 147 I HN 0.723 nan 8.210 nan 0.000 0.429 148 A N 4.506 127.349 122.820 0.038 0.000 2.565 148 A HA 0.514 4.834 4.320 -0.000 0.000 0.298 148 A C -2.130 175.443 177.584 -0.017 0.000 1.062 148 A CA -0.705 51.334 52.037 0.003 0.000 0.723 148 A CB 1.213 20.186 19.000 -0.045 0.000 1.282 148 A HN 0.679 nan 8.150 nan 0.000 0.400 149 D N 2.035 122.378 120.400 -0.096 0.000 2.303 149 D HA 0.494 5.134 4.640 -0.000 0.000 0.236 149 D C -0.564 175.568 176.300 -0.280 0.000 1.068 149 D CA -0.354 53.461 54.000 -0.310 0.000 0.830 149 D CB 1.224 41.706 40.800 -0.530 0.000 1.109 149 D HN 0.280 nan 8.370 nan 0.000 0.496 150 E N 2.667 122.685 120.200 -0.303 0.000 2.301 150 E HA 0.242 4.592 4.350 -0.000 0.000 0.275 150 E C -1.651 174.740 176.600 -0.348 0.000 1.030 150 E CA -2.135 54.078 56.400 -0.313 0.000 0.852 150 E CB 1.300 30.791 29.700 -0.347 0.000 1.060 150 E HN 0.274 nan 8.360 nan 0.000 0.401 151 P HA 0.050 nan 4.420 nan 0.000 0.226 151 P C 0.317 177.212 177.300 -0.676 0.000 1.161 151 P CA 1.093 63.890 63.100 -0.506 0.000 0.804 151 P CB 0.366 31.751 31.700 -0.525 0.000 0.829 152 H N -2.887 116.049 119.070 -0.223 0.000 2.824 152 H HA 0.331 4.887 4.556 0.000 0.000 0.238 152 H C 0.249 175.384 175.328 -0.322 0.000 0.931 152 H CA -0.050 55.869 56.048 -0.215 0.000 1.090 152 H CB 0.390 30.113 29.762 -0.066 0.000 1.433 152 H HN 0.064 nan 8.280 nan 0.000 0.437 153 F N -1.268 118.538 119.950 -0.240 0.000 2.693 153 F HA 0.687 5.214 4.527 -0.000 0.000 0.309 153 F C -1.907 173.801 175.800 -0.154 0.000 1.129 153 F CA -1.505 56.345 58.000 -0.250 0.000 0.948 153 F CB 1.165 39.963 39.000 -0.338 0.000 1.315 153 F HN -0.268 nan 8.300 nan 0.000 0.447 154 V N 2.030 121.992 119.914 0.081 0.000 2.789 154 V HA 0.775 4.895 4.120 -0.000 0.000 0.311 154 V C -1.187 174.973 176.094 0.110 0.000 1.073 154 V CA -0.889 61.431 62.300 0.033 0.000 0.921 154 V CB 1.989 33.797 31.823 -0.025 0.000 1.009 154 V HN 0.842 nan 8.190 nan 0.000 0.426 155 V N 5.257 125.227 119.914 0.095 0.000 2.638 155 V HA 0.658 4.778 4.120 -0.000 0.000 0.306 155 V C -0.519 175.596 176.094 0.035 0.000 1.052 155 V CA -0.293 62.051 62.300 0.074 0.000 0.885 155 V CB 1.893 33.776 31.823 0.100 0.000 0.999 155 V HN 0.912 nan 8.190 nan 0.000 0.424 156 M N 3.260 122.870 119.600 0.017 0.000 2.484 156 M HA 0.817 5.297 4.480 -0.000 0.000 0.289 156 M C 0.065 176.369 176.300 0.007 0.000 1.206 156 M CA -0.454 54.848 55.300 0.003 0.000 0.892 156 M CB 2.440 35.021 32.600 -0.031 0.000 1.712 156 M HN 0.903 nan 8.290 nan 0.000 0.462 157 G N 0.741 109.553 108.800 0.021 0.000 2.777 157 G HA2 0.354 4.314 3.960 -0.000 0.000 0.686 157 G HA3 0.354 4.314 3.960 -0.000 0.000 0.686 157 G C 0.117 175.035 174.900 0.030 0.000 1.177 157 G CA -0.153 44.964 45.100 0.029 0.000 0.775 157 G HN 1.681 nan 8.290 nan 0.000 0.613 158 G N 0.590 109.411 108.800 0.034 0.000 2.583 158 G HA2 0.233 4.193 3.960 -0.000 0.000 0.292 158 G HA3 0.233 4.193 3.960 -0.000 0.000 0.292 158 G C 0.536 175.453 174.900 0.027 0.000 1.203 158 G CA 1.261 46.378 45.100 0.029 0.000 0.987 158 G HN 2.670 nan 8.290 nan 0.000 0.554 159 T N -1.145 113.423 114.554 0.022 0.000 2.788 159 T HA 0.625 4.975 4.350 -0.000 0.000 0.296 159 T C 1.078 175.790 174.700 0.021 0.000 1.009 159 T CA 0.445 62.558 62.100 0.022 0.000 0.949 159 T CB 1.582 70.460 68.868 0.017 0.000 0.946 159 T HN 0.737 nan 8.240 nan 0.000 0.453 160 T N 1.734 116.304 114.554 0.027 0.000 2.852 160 T HA -0.074 4.276 4.350 -0.000 0.000 0.256 160 T C 1.973 176.691 174.700 0.030 0.000 1.038 160 T CA 0.484 62.603 62.100 0.031 0.000 1.141 160 T CB -0.051 68.841 68.868 0.040 0.000 0.869 160 T HN 0.588 nan 8.240 nan 0.000 0.439 161 E N 1.684 121.902 120.200 0.029 0.000 2.082 161 E HA -0.182 4.168 4.350 -0.000 0.000 0.215 161 E C -0.485 176.124 176.600 0.016 0.000 1.048 161 E CA 1.672 58.088 56.400 0.026 0.000 0.869 161 E CB -2.048 27.665 29.700 0.022 0.000 0.773 161 E HN 0.398 nan 8.360 nan 0.000 0.466 162 P HA -0.120 nan 4.420 nan 0.000 0.215 162 P C 2.007 179.297 177.300 -0.016 0.000 1.153 162 P CA 1.323 64.421 63.100 -0.003 0.000 0.853 162 P CB -0.324 31.374 31.700 -0.003 0.000 0.788 163 I N -0.722 119.839 120.570 -0.015 0.000 2.202 163 I HA -0.182 3.988 4.170 -0.000 0.000 0.242 163 I C 2.452 178.530 176.117 -0.064 0.000 1.091 163 I CA 1.675 62.952 61.300 -0.038 0.000 1.368 163 I CB -1.500 36.487 38.000 -0.023 0.000 1.058 163 I HN -0.126 nan 8.210 nan 0.000 0.410 164 A N 1.701 124.515 122.820 -0.010 0.000 1.877 164 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 164 A C 2.112 179.692 177.584 -0.008 0.000 1.186 164 A CA 1.894 53.950 52.037 0.031 0.000 0.620 164 A CB -0.724 18.357 19.000 0.135 0.000 0.822 164 A HN 0.412 nan 8.150 nan 0.000 0.443 165 N N 0.579 119.282 118.700 0.005 0.000 2.120 165 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 165 N C 1.852 177.340 175.510 -0.038 0.000 1.024 165 N CA 1.621 54.673 53.050 0.003 0.000 0.852 165 N CB -0.614 37.877 38.487 0.006 0.000 1.003 165 N HN 0.475 nan 8.380 nan 0.000 0.424 166 A N 1.152 123.934 122.820 -0.064 0.000 1.902 166 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 166 A C 2.374 179.875 177.584 -0.138 0.000 1.181 166 A CA 0.909 52.897 52.037 -0.082 0.000 0.623 166 A CB -0.735 18.218 19.000 -0.078 0.000 0.818 166 A HN 0.220 nan 8.150 nan 0.000 0.443 167 L N -0.728 120.339 121.223 -0.261 0.000 2.046 167 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 167 L C 2.675 179.355 176.870 -0.317 0.000 1.077 167 L CA 1.796 56.359 54.840 -0.460 0.000 0.747 167 L CB -0.464 40.938 42.059 -1.095 0.000 0.896 167 L HN 0.395 nan 8.230 nan 0.000 0.432 168 K N 0.045 120.343 120.400 -0.169 0.000 2.057 168 K HA -0.226 4.094 4.320 -0.000 0.000 0.207 168 K C 2.088 178.700 176.600 0.020 0.000 1.049 168 K CA 1.435 57.755 56.287 0.055 0.000 0.931 168 K CB 0.107 32.691 32.500 0.140 0.000 0.714 168 K HN 0.071 nan 8.250 nan 0.000 0.440 169 E N 0.404 120.595 120.200 -0.016 0.000 2.106 169 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 169 E C 1.621 178.205 176.600 -0.027 0.000 0.984 169 E CA 1.579 57.968 56.400 -0.018 0.000 0.806 169 E CB 0.025 29.711 29.700 -0.023 0.000 0.750 169 E HN 0.339 nan 8.360 nan 0.000 0.458 170 S N -1.173 114.500 115.700 -0.045 0.000 2.556 170 S HA 0.039 4.509 4.470 -0.000 0.000 0.216 170 S C 0.358 174.965 174.600 0.012 0.000 0.970 170 S CA -0.559 57.620 58.200 -0.036 0.000 0.912 170 S CB -0.232 62.933 63.200 -0.058 0.000 0.790 170 S HN 0.196 nan 8.310 nan 0.000 0.504 171 Y N 2.905 123.124 120.300 -0.134 0.000 2.316 171 Y HA 0.596 5.146 4.550 -0.000 0.000 0.331 171 Y C -0.176 175.683 175.900 -0.068 0.000 1.083 171 Y CA -1.517 56.521 58.100 -0.104 0.000 1.206 171 Y CB 0.589 38.994 38.460 -0.092 0.000 1.195 171 Y HN 0.284 nan 8.280 nan 0.000 0.497 172 A N 5.928 128.408 122.820 -0.566 0.000 2.343 172 A HA 0.421 4.741 4.320 -0.000 0.000 0.308 172 A C -0.701 176.421 177.584 -0.770 0.000 1.092 172 A CA -0.902 50.765 52.037 -0.618 0.000 0.751 172 A CB 0.648 19.505 19.000 -0.240 0.000 1.203 172 A HN 0.823 nan 8.150 nan 0.000 0.452 173 E N 1.276 121.058 120.200 -0.697 0.000 2.392 173 E HA 0.227 4.577 4.350 -0.000 0.000 0.264 173 E C 0.055 176.603 176.600 -0.086 0.000 1.024 173 E CA 0.528 56.763 56.400 -0.275 0.000 0.903 173 E CB 0.129 29.763 29.700 -0.110 0.000 0.963 173 E HN 0.692 nan 8.360 nan 0.000 0.432 174 N N 0.617 119.341 118.700 0.040 0.000 2.925 174 N HA -0.208 4.532 4.740 -0.000 0.000 0.244 174 N C -1.133 174.420 175.510 0.070 0.000 1.000 174 N CA 0.741 53.820 53.050 0.049 0.000 0.895 174 N CB -1.360 37.132 38.487 0.009 0.000 1.119 174 N HN 0.502 nan 8.380 nan 0.000 0.569 175 A N 0.254 123.130 122.820 0.092 0.000 2.483 175 A HA 0.463 4.783 4.320 -0.000 0.000 0.238 175 A C 1.039 178.712 177.584 0.148 0.000 1.070 175 A CA 0.652 52.739 52.037 0.085 0.000 0.770 175 A CB 0.321 19.369 19.000 0.080 0.000 1.008 175 A HN 0.544 nan 8.150 nan 0.000 0.497 176 S N 1.233 116.989 115.700 0.092 0.000 2.596 176 S HA 0.133 4.603 4.470 -0.000 0.000 0.260 176 S C 1.218 175.848 174.600 0.050 0.000 1.336 176 S CA 0.183 58.447 58.200 0.107 0.000 0.993 176 S CB 0.231 63.460 63.200 0.048 0.000 0.923 176 S HN 1.299 nan 8.310 nan 0.000 0.567 177 L N 2.890 124.123 121.223 0.017 0.000 2.017 177 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 177 L C 2.500 179.249 176.870 -0.201 0.000 1.073 177 L CA 2.612 57.286 54.840 -0.277 0.000 0.745 177 L CB -1.655 40.300 42.059 -0.174 0.000 0.894 177 L HN 0.946 nan 8.230 nan 0.000 0.432 178 T N -0.363 114.137 114.554 -0.090 0.000 2.684 178 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 178 T C 1.539 176.200 174.700 -0.065 0.000 1.036 178 T CA 1.637 63.696 62.100 -0.068 0.000 1.148 178 T CB -0.456 68.391 68.868 -0.034 0.000 0.863 178 T HN 0.404 nan 8.240 nan 0.000 0.436 179 D N 1.167 121.539 120.400 -0.046 0.000 2.144 179 D HA -0.011 4.629 4.640 -0.000 0.000 0.199 179 D C 2.319 178.593 176.300 -0.043 0.000 0.984 179 D CA 1.214 55.194 54.000 -0.034 0.000 0.834 179 D CB -0.394 40.398 40.800 -0.014 0.000 0.955 179 D HN 0.428 nan 8.370 nan 0.000 0.465 180 A N 0.656 123.434 122.820 -0.071 0.000 1.897 180 A HA -0.096 4.224 4.320 -0.000 0.000 0.215 180 A C 2.073 179.591 177.584 -0.109 0.000 1.181 180 A CA 0.699 52.689 52.037 -0.079 0.000 0.620 180 A CB -0.618 18.300 19.000 -0.137 0.000 0.821 180 A HN 0.210 nan 8.150 nan 0.000 0.443 181 L N 0.374 121.512 121.223 -0.142 0.000 1.956 181 L HA -0.222 4.118 4.340 -0.000 0.000 0.216 181 L C 2.415 179.241 176.870 -0.073 0.000 1.073 181 L CA 2.318 57.090 54.840 -0.113 0.000 0.762 181 L CB -1.048 40.948 42.059 -0.105 0.000 0.889 181 L HN 0.410 nan 8.230 nan 0.000 0.433 182 R N -0.312 120.152 120.500 -0.060 0.000 2.115 182 R HA -0.246 4.094 4.340 -0.000 0.000 0.239 182 R C 2.393 178.666 176.300 -0.045 0.000 1.133 182 R CA 2.350 58.423 56.100 -0.045 0.000 0.935 182 R CB -1.061 29.216 30.300 -0.037 0.000 0.853 182 R HN 0.668 nan 8.270 nan 0.000 0.433 183 I N 0.331 120.874 120.570 -0.045 0.000 2.151 183 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 183 I C 2.274 178.352 176.117 -0.064 0.000 1.080 183 I CA 2.051 63.324 61.300 -0.046 0.000 1.339 183 I CB -0.287 37.697 38.000 -0.027 0.000 1.039 183 I HN 0.188 nan 8.210 nan 0.000 0.409 184 A N 0.628 123.406 122.820 -0.069 0.000 1.902 184 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 184 A C 2.293 179.842 177.584 -0.058 0.000 1.181 184 A CA 2.125 54.116 52.037 -0.077 0.000 0.623 184 A CB -1.173 17.783 19.000 -0.075 0.000 0.818 184 A HN 0.428 nan 8.150 nan 0.000 0.443 185 V N -0.149 119.737 119.914 -0.046 0.000 2.407 185 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 185 V C 2.980 179.053 176.094 -0.034 0.000 1.055 185 V CA 1.862 64.142 62.300 -0.034 0.000 1.049 185 V CB -1.315 30.491 31.823 -0.029 0.000 0.662 185 V HN 0.613 nan 8.190 nan 0.000 0.455 186 A N 0.199 122.995 122.820 -0.040 0.000 1.873 186 A HA -0.026 4.294 4.320 -0.000 0.000 0.215 186 A C 2.442 180.000 177.584 -0.045 0.000 1.186 186 A CA 1.842 53.856 52.037 -0.038 0.000 0.616 186 A CB -0.801 18.176 19.000 -0.038 0.000 0.823 186 A HN 0.551 nan 8.150 nan 0.000 0.442 187 A N -0.824 121.959 122.820 -0.062 0.000 1.933 187 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 187 A C 2.020 179.570 177.584 -0.057 0.000 1.175 187 A CA 1.696 53.686 52.037 -0.078 0.000 0.628 187 A CB -0.478 18.447 19.000 -0.125 0.000 0.814 187 A HN 0.398 nan 8.150 nan 0.000 0.444 188 L N -0.388 120.807 121.223 -0.046 0.000 2.109 188 L HA -0.055 4.285 4.340 -0.000 0.000 0.207 188 L C 2.583 179.441 176.870 -0.020 0.000 1.086 188 L CA 1.514 56.337 54.840 -0.028 0.000 0.760 188 L CB -0.626 41.421 42.059 -0.020 0.000 0.910 188 L HN 0.333 nan 8.230 nan 0.000 0.437 189 R N -0.941 119.546 120.500 -0.022 0.000 2.091 189 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 189 R C 2.214 178.505 176.300 -0.015 0.000 1.136 189 R CA 1.347 57.437 56.100 -0.016 0.000 0.959 189 R CB -0.637 29.652 30.300 -0.018 0.000 0.856 189 R HN 0.384 nan 8.270 nan 0.000 0.437 190 A N 1.422 124.230 122.820 -0.020 0.000 1.940 190 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 190 A C 1.527 179.105 177.584 -0.011 0.000 1.176 190 A CA 1.187 53.214 52.037 -0.017 0.000 0.631 190 A CB -1.194 17.793 19.000 -0.022 0.000 0.814 190 A HN 0.459 nan 8.150 nan 0.000 0.446 205 V N -0.691 119.224 119.914 0.001 0.000 2.469 205 V HA 0.066 4.186 4.120 -0.000 0.000 0.251 205 V C 2.534 178.632 176.094 0.007 0.000 1.064 205 V CA 2.714 65.016 62.300 0.004 0.000 1.066 205 V CB -0.715 31.110 31.823 0.003 0.000 0.667 205 V HN 1.560 nan 8.190 nan 0.000 0.461 206 A N 0.777 123.600 122.820 0.006 0.000 2.235 206 A HA 0.183 4.503 4.320 -0.000 0.000 0.208 206 A C 2.075 179.664 177.584 0.008 0.000 1.172 206 A CA 1.155 53.196 52.037 0.007 0.000 0.786 206 A CB -0.499 18.503 19.000 0.004 0.000 0.804 206 A HN 1.040 nan 8.150 nan 0.000 0.479 207 S N -1.657 114.048 115.700 0.009 0.000 2.819 207 S HA 0.564 5.034 4.470 -0.000 0.000 0.249 207 S C -0.129 174.480 174.600 0.016 0.000 1.030 207 S CA -0.455 57.751 58.200 0.011 0.000 1.052 207 S CB -0.305 62.900 63.200 0.008 0.000 1.017 207 S HN 0.208 nan 8.310 nan 0.000 0.576 208 L N 1.148 122.382 121.223 0.018 0.000 2.354 208 L HA 0.640 4.980 4.340 -0.000 0.000 0.264 208 L C -0.523 176.367 176.870 0.034 0.000 1.008 208 L CA -0.543 54.311 54.840 0.023 0.000 0.819 208 L CB 2.312 44.380 42.059 0.015 0.000 1.339 208 L HN 0.185 nan 8.230 nan 0.000 0.420 209 E N 1.542 121.770 120.200 0.046 0.000 2.165 209 E HA 0.565 4.915 4.350 -0.000 0.000 0.266 209 E C -1.782 174.859 176.600 0.068 0.000 0.889 209 E CA -0.466 55.971 56.400 0.063 0.000 0.756 209 E CB 2.308 32.056 29.700 0.080 0.000 1.131 209 E HN 0.265 nan 8.360 nan 0.000 0.411 210 V N 2.246 122.194 119.914 0.058 0.000 2.709 210 V HA 0.860 4.980 4.120 -0.000 0.000 0.308 210 V C -0.619 175.494 176.094 0.031 0.000 1.062 210 V CA -0.548 61.783 62.300 0.051 0.000 0.901 210 V CB 1.628 33.460 31.823 0.014 0.000 1.003 210 V HN 0.791 nan 8.190 nan 0.000 0.425 211 A N 3.540 126.388 122.820 0.046 0.000 2.612 211 A HA 0.962 5.282 4.320 -0.000 0.000 0.293 211 A C -1.174 176.414 177.584 0.007 0.000 1.075 211 A CA -0.316 51.667 52.037 -0.089 0.000 0.680 211 A CB 2.125 20.960 19.000 -0.276 0.000 1.279 211 A HN 1.775 nan 8.150 nan 0.000 0.411 212 V N -1.353 118.494 119.914 -0.111 0.000 3.078 212 V HA 0.795 4.915 4.120 -0.000 0.000 0.311 212 V C -0.848 175.275 176.094 0.048 0.000 1.138 212 V CA -0.900 61.433 62.300 0.055 0.000 1.007 212 V CB 1.792 33.687 31.823 0.120 0.000 1.045 212 V HN 0.835 nan 8.190 nan 0.000 0.432 213 L N 2.652 123.977 121.223 0.170 0.000 2.259 213 L HA 0.464 4.804 4.340 -0.000 0.000 0.288 213 L C -0.433 176.500 176.870 0.104 0.000 1.051 213 L CA -0.123 54.828 54.840 0.184 0.000 0.824 213 L CB 0.933 43.138 42.059 0.243 0.000 1.206 213 L HN 0.790 nan 8.230 nan 0.000 0.429 214 D N 3.100 123.552 120.400 0.087 0.000 2.441 214 D HA 0.209 4.849 4.640 -0.000 0.000 0.221 214 D C 0.954 177.290 176.300 0.060 0.000 1.156 214 D CA -0.157 53.883 54.000 0.066 0.000 0.896 214 D CB 1.835 42.676 40.800 0.069 0.000 1.028 214 D HN 0.565 nan 8.370 nan 0.000 0.509 215 A N 4.514 127.347 122.820 0.022 0.000 2.076 215 A HA -0.209 4.110 4.320 -0.000 0.000 0.220 215 A C 1.965 179.623 177.584 0.123 0.000 1.160 215 A CA 0.930 52.994 52.037 0.046 0.000 0.653 215 A CB -0.347 18.646 19.000 -0.013 0.000 0.801 215 A HN 0.674 nan 8.150 nan 0.000 0.455 216 N N -0.299 118.470 118.700 0.116 0.000 2.309 216 N HA -0.073 4.667 4.740 -0.000 0.000 0.182 216 N C 0.135 175.792 175.510 0.245 0.000 1.018 216 N CA 0.309 53.481 53.050 0.204 0.000 0.876 216 N CB -0.037 38.531 38.487 0.135 0.000 0.972 216 N HN 0.379 nan 8.380 nan 0.000 0.434 217 R N 1.196 121.763 120.500 0.113 0.000 2.590 217 R HA 0.046 4.386 4.340 -0.000 0.000 0.274 217 R C -1.519 174.728 176.300 -0.088 0.000 1.061 217 R CA -1.131 54.967 56.100 -0.003 0.000 1.081 217 R CB -0.164 30.148 30.300 0.021 0.000 0.984 217 R HN 0.123 nan 8.270 nan 0.000 0.448 218 P HA -0.112 nan 4.420 nan 0.000 0.213 218 P C 1.050 178.303 177.300 -0.077 0.000 1.170 218 P CA 1.377 64.222 63.100 -0.424 0.000 0.898 218 P CB 0.259 31.716 31.700 -0.404 0.000 0.787 219 R N -1.582 118.896 120.500 -0.037 0.000 2.107 219 R HA 0.210 4.550 4.340 -0.000 0.000 0.195 219 R C 0.413 176.729 176.300 0.027 0.000 1.214 219 R CA 0.052 56.167 56.100 0.024 0.000 1.129 219 R CB 0.509 30.813 30.300 0.007 0.000 1.045 219 R HN -0.070 nan 8.270 nan 0.000 0.489 220 R N 0.923 121.431 120.500 0.013 0.000 2.205 220 R HA 0.303 4.643 4.340 -0.000 0.000 0.342 220 R C 0.355 176.701 176.300 0.077 0.000 1.058 220 R CA 0.097 56.217 56.100 0.034 0.000 0.904 220 R CB 1.642 31.954 30.300 0.022 0.000 1.089 220 R HN 0.323 nan 8.270 nan 0.000 0.471 221 A N 4.427 127.312 122.820 0.107 0.000 1.930 221 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 221 A C 0.641 178.332 177.584 0.178 0.000 1.175 221 A CA 0.507 52.622 52.037 0.130 0.000 0.627 221 A CB -0.130 18.946 19.000 0.127 0.000 0.815 221 A HN 0.638 nan 8.150 nan 0.000 0.443 222 F N 1.086 121.090 119.950 0.090 0.000 2.578 222 F HA 0.361 4.887 4.527 -0.000 0.000 0.376 222 F C 0.698 176.551 175.800 0.090 0.000 1.085 222 F CA 0.455 58.521 58.000 0.111 0.000 1.260 222 F CB 0.432 39.490 39.000 0.098 0.000 1.095 222 F HN 0.401 nan 8.300 nan 0.000 0.573 223 R N 5.348 125.597 120.500 -0.418 0.000 2.536 223 R HA 0.481 4.821 4.340 -0.000 0.000 0.269 223 R C -1.886 174.201 176.300 -0.356 0.000 1.113 223 R CA -0.925 55.046 56.100 -0.214 0.000 0.948 223 R CB 1.089 31.355 30.300 -0.057 0.000 1.237 223 R HN 0.640 nan 8.270 nan 0.000 0.441 224 R N 3.138 123.533 120.500 -0.175 0.000 2.404 224 R HA 0.460 4.800 4.340 -0.000 0.000 0.291 224 R C -0.363 175.912 176.300 -0.043 0.000 1.025 224 R CA -0.723 55.312 56.100 -0.108 0.000 0.991 224 R CB 1.291 31.604 30.300 0.021 0.000 1.053 224 R HN 0.533 nan 8.270 nan 0.000 0.479 225 I N 2.364 122.915 120.570 -0.032 0.000 2.330 225 I HA 0.187 4.357 4.170 -0.000 0.000 0.286 225 I C 0.375 176.493 176.117 0.001 0.000 1.025 225 I CA -0.121 61.170 61.300 -0.015 0.000 1.197 225 I CB 1.536 39.523 38.000 -0.023 0.000 1.358 225 I HN 0.700 nan 8.210 nan 0.000 0.467 226 T N 1.654 116.213 114.554 0.008 0.000 2.864 226 T HA 0.815 5.165 4.350 -0.000 0.000 0.289 226 T C 0.660 175.367 174.700 0.011 0.000 1.082 226 T CA -0.043 62.066 62.100 0.015 0.000 1.009 226 T CB 1.647 70.530 68.868 0.024 0.000 1.234 226 T HN 0.873 nan 8.240 nan 0.000 0.526 227 G N 1.775 110.582 108.800 0.012 0.000 2.651 227 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.315 227 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.315 227 G C 1.429 176.332 174.900 0.006 0.000 1.258 227 G CA 2.287 47.393 45.100 0.009 0.000 1.002 227 G HN 2.116 nan 8.290 nan 0.000 0.551 228 S N 0.634 116.337 115.700 0.005 0.000 2.368 228 S HA 0.140 4.610 4.470 -0.000 0.000 0.225 228 S C 2.739 177.340 174.600 0.002 0.000 1.030 228 S CA 2.652 60.855 58.200 0.004 0.000 0.999 228 S CB -0.727 62.475 63.200 0.004 0.000 0.844 228 S HN 2.075 nan 8.310 nan 0.000 0.459 229 A N 1.774 124.596 122.820 0.003 0.000 1.902 229 A HA 0.070 4.390 4.320 -0.000 0.000 0.217 229 A C 2.267 179.849 177.584 -0.004 0.000 1.181 229 A CA 1.627 53.664 52.037 0.000 0.000 0.623 229 A CB -0.953 18.048 19.000 0.002 0.000 0.818 229 A HN 0.584 nan 8.150 nan 0.000 0.443 230 L N -0.493 120.728 121.223 -0.003 0.000 2.046 230 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 230 L C 2.396 179.261 176.870 -0.008 0.000 1.077 230 L CA 2.640 57.476 54.840 -0.007 0.000 0.747 230 L CB -0.858 41.200 42.059 -0.002 0.000 0.896 230 L HN 0.474 nan 8.230 nan 0.000 0.432 231 Q N -0.351 119.447 119.800 -0.005 0.000 2.084 231 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 231 Q C 2.185 178.181 176.000 -0.007 0.000 0.978 231 Q CA 2.029 57.829 55.803 -0.005 0.000 0.844 231 Q CB -0.396 28.340 28.738 -0.002 0.000 0.898 231 Q HN 0.617 nan 8.270 nan 0.000 0.426 232 A N -0.326 122.490 122.820 -0.006 0.000 1.933 232 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 232 A C 1.810 179.388 177.584 -0.011 0.000 1.175 232 A CA 1.339 53.373 52.037 -0.006 0.000 0.628 232 A CB -0.604 18.394 19.000 -0.004 0.000 0.814 232 A HN 0.405 nan 8.150 nan 0.000 0.444 233 L N -0.427 120.787 121.223 -0.015 0.000 2.083 233 L HA 0.008 4.348 4.340 -0.000 0.000 0.209 233 L C 1.447 178.302 176.870 -0.025 0.000 1.083 233 L CA 1.012 55.838 54.840 -0.024 0.000 0.752 233 L CB -1.151 40.888 42.059 -0.033 0.000 0.899 233 L HN 0.325 nan 8.230 nan 0.000 0.433 234 L N 0.000 121.211 121.223 -0.021 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 234 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502