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 2fhe_1_B DATA FIRST_RESID 1 DATA SEQUENCE PAKLGYWKIR GLQQPVRLLL EYLGEKYEEQ IYERDDGEKW FSKKFELGLD DATA SEQUENCE LPNLPYYIDD KCKLTQSLAI LRYIADKHGM IGTTSEERAR VSMIEGAAVD DATA SEQUENCE LRQGISRISY QPKFEQLKEG YLKDLPTTMK MWSDFLGKNP YLRGTSVSHV DATA SEQUENCE DFMVYEALDA IRYLEPHCLD HFPNLQQFMS RIEALPSIKA YMESNRFIKW DATA SEQUENCE PLNGWHAQFG GGDAPP 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.114 63.100 0.023 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 A N 2.549 125.371 122.820 0.003 0.000 2.386 2 A HA 0.580 4.901 4.320 0.002 0.000 0.248 2 A C -0.031 177.481 177.584 -0.120 0.000 1.082 2 A CA -0.293 51.646 52.037 -0.163 0.000 0.789 2 A CB 0.353 19.149 19.000 -0.341 0.000 1.025 2 A HN 0.397 nan 8.150 nan 0.000 0.490 3 K N 1.715 121.999 120.400 -0.193 0.000 2.206 3 K HA 0.555 4.877 4.320 0.002 0.000 0.264 3 K C -1.287 175.266 176.600 -0.078 0.000 0.967 3 K CA -0.177 56.076 56.287 -0.057 0.000 0.844 3 K CB 1.653 34.168 32.500 0.024 0.000 1.099 3 K HN 0.580 nan 8.250 nan 0.000 0.441 4 L N 1.378 122.579 121.223 -0.037 0.000 2.346 4 L HA 0.520 4.861 4.340 0.002 0.000 0.276 4 L C 0.296 176.982 176.870 -0.307 0.000 1.006 4 L CA -0.862 53.907 54.840 -0.119 0.000 0.817 4 L CB 2.143 44.187 42.059 -0.026 0.000 1.272 4 L HN 0.743 nan 8.230 nan 0.000 0.421 5 G N 1.696 110.021 108.800 -0.791 0.000 2.530 5 G HA2 0.615 4.576 3.960 0.002 0.000 0.316 5 G HA3 0.615 4.576 3.960 0.002 0.000 0.316 5 G C -2.048 172.524 174.900 -0.547 0.000 1.298 5 G CA -0.187 44.316 45.100 -0.995 0.000 0.948 5 G HN 0.412 nan 8.290 nan 0.000 0.486 6 Y N 0.312 120.371 120.300 -0.401 0.000 2.774 6 Y HA 0.430 4.981 4.550 0.002 0.000 0.346 6 Y C -1.224 174.560 175.900 -0.192 0.000 1.222 6 Y CA -1.857 55.996 58.100 -0.412 0.000 1.088 6 Y CB 0.766 39.067 38.460 -0.265 0.000 1.354 6 Y HN 0.680 nan 8.280 nan 0.000 0.455 7 W N 3.155 124.002 121.300 -0.754 0.000 2.079 7 W HA 0.343 5.004 4.660 0.001 0.000 0.354 7 W C 0.560 176.984 176.519 -0.158 0.000 1.302 7 W CA -0.334 56.794 57.345 -0.362 0.000 1.281 7 W CB 0.455 29.555 29.460 -0.600 0.000 1.165 7 W HN 0.305 nan 8.180 nan 0.000 0.603 8 K N 3.309 123.947 120.400 0.397 0.000 3.006 8 K HA 0.151 4.473 4.320 0.002 0.000 0.265 8 K C -0.655 175.957 176.600 0.019 0.000 1.279 8 K CA 0.020 56.463 56.287 0.260 0.000 1.229 8 K CB -1.129 31.599 32.500 0.380 0.000 1.555 8 K HN 0.440 nan 8.250 nan 0.000 0.300 9 I N -3.824 116.654 120.570 -0.154 0.000 3.264 9 I HA 0.378 4.550 4.170 0.002 0.000 0.315 9 I C 0.770 176.815 176.117 -0.120 0.000 1.154 9 I CA -1.259 59.829 61.300 -0.354 0.000 0.962 9 I CB 1.612 39.190 38.000 -0.704 0.000 1.265 9 I HN -0.113 nan 8.210 nan 0.000 0.463 10 R N 1.546 121.917 120.500 -0.214 0.000 2.051 10 R HA 0.182 4.524 4.340 0.002 0.000 0.225 10 R C 1.506 177.797 176.300 -0.015 0.000 1.155 10 R CA 1.310 57.333 56.100 -0.128 0.000 0.945 10 R CB -0.901 29.268 30.300 -0.219 0.000 0.840 10 R HN 1.050 nan 8.270 nan 0.000 0.432 11 G N 1.453 110.216 108.800 -0.060 0.000 2.684 11 G HA2 -0.361 3.601 3.960 0.002 0.000 0.342 11 G HA3 -0.361 3.601 3.960 0.002 0.000 0.342 11 G C 0.846 175.744 174.900 -0.002 0.000 1.316 11 G CA 0.905 46.026 45.100 0.036 0.000 0.994 11 G HN 0.323 nan 8.290 nan 0.000 0.541 12 L N 0.067 121.278 121.223 -0.021 0.000 2.395 12 L HA 0.106 4.447 4.340 0.002 0.000 0.218 12 L C 2.782 179.439 176.870 -0.356 0.000 1.130 12 L CA 1.520 56.257 54.840 -0.173 0.000 0.826 12 L CB -0.204 41.771 42.059 -0.141 0.000 0.941 12 L HN 0.586 nan 8.230 nan 0.000 0.451 13 Q N -0.103 119.327 119.800 -0.618 0.000 2.331 13 Q HA -0.158 4.183 4.340 0.002 0.000 0.203 13 Q C 2.041 177.908 176.000 -0.222 0.000 0.944 13 Q CA 0.713 56.193 55.803 -0.538 0.000 0.892 13 Q CB 0.182 28.449 28.738 -0.784 0.000 0.983 13 Q HN 0.247 nan 8.270 nan 0.000 0.482 14 Q N 0.403 120.132 119.800 -0.117 0.000 2.077 14 Q HA -0.117 4.225 4.340 0.002 0.000 0.206 14 Q C -1.006 174.997 176.000 0.005 0.000 0.989 14 Q CA 2.313 58.109 55.803 -0.012 0.000 0.853 14 Q CB -0.949 27.806 28.738 0.030 0.000 0.907 14 Q HN 0.354 nan 8.270 nan 0.000 0.418 15 P HA -0.124 nan 4.420 nan 0.000 0.218 15 P C 1.029 178.300 177.300 -0.049 0.000 1.148 15 P CA 1.054 64.182 63.100 0.046 0.000 0.822 15 P CB 0.026 31.779 31.700 0.088 0.000 0.784 16 V N -0.184 119.666 119.914 -0.107 0.000 2.379 16 V HA -0.188 3.934 4.120 0.002 0.000 0.245 16 V C 2.451 178.381 176.094 -0.274 0.000 1.044 16 V CA 1.667 63.865 62.300 -0.169 0.000 1.036 16 V CB -0.943 30.770 31.823 -0.182 0.000 0.664 16 V HN 0.057 nan 8.190 nan 0.000 0.453 17 R N -0.152 120.198 120.500 -0.250 0.000 2.073 17 R HA -0.094 4.248 4.340 0.002 0.000 0.234 17 R C 2.322 178.365 176.300 -0.429 0.000 1.134 17 R CA 1.434 57.343 56.100 -0.319 0.000 0.952 17 R CB -0.504 29.756 30.300 -0.067 0.000 0.850 17 R HN 0.392 nan 8.270 nan 0.000 0.433 18 L N 0.433 121.450 121.223 -0.344 0.000 2.012 18 L HA -0.220 4.121 4.340 0.002 0.000 0.210 18 L C 2.455 178.844 176.870 -0.802 0.000 1.073 18 L CA 0.914 55.423 54.840 -0.550 0.000 0.748 18 L CB -0.469 41.274 42.059 -0.527 0.000 0.891 18 L HN 0.195 nan 8.230 nan 0.000 0.431 19 L N -0.301 120.537 121.223 -0.642 0.000 2.046 19 L HA -0.191 4.151 4.340 0.002 0.000 0.208 19 L C 2.328 179.018 176.870 -0.298 0.000 1.077 19 L CA 1.618 56.212 54.840 -0.409 0.000 0.747 19 L CB -0.342 41.645 42.059 -0.119 0.000 0.896 19 L HN 0.096 nan 8.230 nan 0.000 0.432 20 L N -0.709 120.296 121.223 -0.363 0.000 2.083 20 L HA -0.176 4.165 4.340 0.002 0.000 0.209 20 L C 2.570 179.297 176.870 -0.237 0.000 1.083 20 L CA 1.113 55.745 54.840 -0.346 0.000 0.752 20 L CB -0.641 41.026 42.059 -0.653 0.000 0.899 20 L HN 0.322 nan 8.230 nan 0.000 0.433 21 E N -0.819 119.200 120.200 -0.301 0.000 2.152 21 E HA -0.224 4.127 4.350 0.002 0.000 0.192 21 E C 1.927 178.428 176.600 -0.164 0.000 0.983 21 E CA 1.027 57.283 56.400 -0.240 0.000 0.818 21 E CB -0.176 29.244 29.700 -0.467 0.000 0.758 21 E HN 0.497 nan 8.360 nan 0.000 0.467 22 Y N 1.760 121.881 120.300 -0.299 0.000 2.200 22 Y HA -0.137 4.415 4.550 0.002 0.000 0.290 22 Y C 1.953 177.776 175.900 -0.129 0.000 1.137 22 Y CA 1.316 59.308 58.100 -0.181 0.000 1.163 22 Y CB -0.080 38.301 38.460 -0.132 0.000 0.988 22 Y HN -0.040 nan 8.280 nan 0.000 0.518 23 L N -1.256 119.785 121.223 -0.303 0.000 2.611 23 L HA 0.509 4.851 4.340 0.002 0.000 0.229 23 L C 1.462 178.198 176.870 -0.223 0.000 1.137 23 L CA 0.522 55.135 54.840 -0.379 0.000 0.901 23 L CB -0.569 41.130 42.059 -0.599 0.000 1.098 23 L HN 0.205 nan 8.230 nan 0.000 0.456 24 G N 0.088 108.786 108.800 -0.170 0.000 2.246 24 G HA2 -0.320 3.641 3.960 0.002 0.000 0.273 24 G HA3 -0.320 3.641 3.960 0.002 0.000 0.273 24 G C -0.026 174.870 174.900 -0.008 0.000 1.055 24 G CA 0.337 45.391 45.100 -0.076 0.000 0.851 24 G HN 0.460 nan 8.290 nan 0.000 0.500 25 E N 0.212 120.416 120.200 0.006 0.000 2.289 25 E HA 0.498 4.849 4.350 0.002 0.000 0.278 25 E C 0.616 177.323 176.600 0.178 0.000 1.032 25 E CA -0.415 56.035 56.400 0.083 0.000 0.854 25 E CB 0.470 30.204 29.700 0.055 0.000 1.046 25 E HN 0.275 nan 8.360 nan 0.000 0.409 26 K N 3.671 124.154 120.400 0.139 0.000 2.297 26 K HA 0.216 4.538 4.320 0.002 0.000 0.286 26 K C -1.108 175.604 176.600 0.187 0.000 1.053 26 K CA -0.350 56.001 56.287 0.106 0.000 0.940 26 K CB 0.330 32.851 32.500 0.035 0.000 1.019 26 K HN 0.490 nan 8.250 nan 0.000 0.475 27 Y N -0.136 120.149 120.300 -0.024 0.000 2.625 27 Y HA 0.498 5.049 4.550 0.002 0.000 0.338 27 Y C -1.307 174.572 175.900 -0.035 0.000 1.123 27 Y CA -1.569 56.512 58.100 -0.032 0.000 1.046 27 Y CB 1.221 39.665 38.460 -0.026 0.000 1.299 27 Y HN 0.442 nan 8.280 nan 0.000 0.464 28 E N 1.021 121.231 120.200 0.017 0.000 2.199 28 E HA 0.344 4.695 4.350 0.002 0.000 0.265 28 E C -1.651 174.975 176.600 0.043 0.000 0.882 28 E CA -0.509 55.858 56.400 -0.055 0.000 0.759 28 E CB 1.564 31.241 29.700 -0.038 0.000 1.148 28 E HN 0.685 nan 8.360 nan 0.000 0.412 29 E N 3.313 123.526 120.200 0.021 0.000 2.146 29 E HA 0.155 4.506 4.350 0.002 0.000 0.282 29 E C -0.885 175.696 176.600 -0.032 0.000 0.989 29 E CA -0.573 55.857 56.400 0.051 0.000 0.799 29 E CB 1.201 30.965 29.700 0.107 0.000 1.088 29 E HN 0.437 nan 8.360 nan 0.000 0.397 30 Q N 3.448 123.200 119.800 -0.079 0.000 2.456 30 Q HA 0.236 4.577 4.340 0.002 0.000 0.234 30 Q C -0.600 175.230 176.000 -0.283 0.000 1.061 30 Q CA -0.331 55.370 55.803 -0.169 0.000 0.896 30 Q CB 0.532 29.213 28.738 -0.095 0.000 1.233 30 Q HN 0.396 nan 8.270 nan 0.000 0.506 31 I N 3.362 123.789 120.570 -0.239 0.000 2.441 31 I HA 0.087 4.259 4.170 0.002 0.000 0.287 31 I C -0.397 175.537 176.117 -0.304 0.000 1.049 31 I CA -0.280 60.923 61.300 -0.162 0.000 1.381 31 I CB 0.248 38.231 38.000 -0.028 0.000 1.409 31 I HN 0.533 nan 8.210 nan 0.000 0.523 32 Y N 4.998 125.283 120.300 -0.025 0.000 2.342 32 Y HA 0.245 4.797 4.550 0.003 0.000 0.338 32 Y C 0.914 176.997 175.900 0.306 0.000 0.965 32 Y CA -0.676 57.443 58.100 0.032 0.000 1.159 32 Y CB 0.921 39.186 38.460 -0.326 0.000 1.157 32 Y HN 0.482 nan 8.280 nan 0.000 0.486 33 E N 2.169 122.555 120.200 0.309 0.000 2.397 33 E HA 0.066 4.418 4.350 0.002 0.000 0.254 33 E C 1.135 177.736 176.600 0.001 0.000 1.231 33 E CA -0.400 56.108 56.400 0.180 0.000 0.954 33 E CB 0.668 30.392 29.700 0.040 0.000 1.024 33 E HN 0.664 nan 8.360 nan 0.000 0.481 34 R N 0.659 120.764 120.500 -0.659 0.000 2.139 34 R HA -0.161 4.180 4.340 0.002 0.000 0.243 34 R C 0.096 176.136 176.300 -0.434 0.000 1.145 34 R CA 1.587 56.940 56.100 -1.245 0.000 0.976 34 R CB 0.135 29.540 30.300 -1.493 0.000 0.866 34 R HN 0.424 nan 8.270 nan 0.000 0.449 35 D N -0.130 120.163 120.400 -0.180 0.000 2.463 35 D HA 0.037 4.678 4.640 0.002 0.000 0.224 35 D C -0.320 176.050 176.300 0.116 0.000 1.174 35 D CA -0.038 53.948 54.000 -0.024 0.000 0.829 35 D CB 0.639 41.416 40.800 -0.039 0.000 0.993 35 D HN 0.132 nan 8.370 nan 0.000 0.497 36 D N 0.542 121.092 120.400 0.249 0.000 2.358 36 D HA 0.063 4.704 4.640 0.002 0.000 0.224 36 D C 2.040 178.630 176.300 0.482 0.000 1.123 36 D CA -0.068 54.150 54.000 0.364 0.000 0.833 36 D CB 0.360 41.422 40.800 0.435 0.000 0.946 36 D HN 0.194 nan 8.370 nan 0.000 0.505 37 G N 1.357 110.453 108.800 0.494 0.000 2.631 37 G HA2 -0.330 3.631 3.960 0.002 0.000 0.219 37 G HA3 -0.330 3.631 3.960 0.002 0.000 0.219 37 G C 1.415 176.641 174.900 0.542 0.000 1.214 37 G CA 0.614 46.092 45.100 0.629 0.000 0.785 37 G HN 0.278 nan 8.290 nan 0.000 0.596 38 E N 0.293 120.719 120.200 0.377 0.000 2.086 38 E HA -0.189 4.162 4.350 0.002 0.000 0.200 38 E C 2.599 179.344 176.600 0.241 0.000 1.012 38 E CA 1.148 57.717 56.400 0.282 0.000 0.812 38 E CB -0.163 29.645 29.700 0.180 0.000 0.743 38 E HN 0.380 nan 8.360 nan 0.000 0.453 39 K N 0.040 120.595 120.400 0.258 0.000 2.152 39 K HA -0.184 4.138 4.320 0.002 0.000 0.206 39 K C 1.883 178.657 176.600 0.290 0.000 1.048 39 K CA 1.241 57.688 56.287 0.266 0.000 0.933 39 K CB -0.245 32.447 32.500 0.321 0.000 0.721 39 K HN 0.456 nan 8.250 nan 0.000 0.447 40 W N 0.367 121.641 121.300 -0.043 0.000 2.501 40 W HA -0.129 4.532 4.660 0.002 0.000 0.309 40 W C 1.359 177.666 176.519 -0.352 0.000 1.165 40 W CA 0.440 57.521 57.345 -0.440 0.000 1.381 40 W CB -0.334 28.501 29.460 -1.042 0.000 1.142 40 W HN -0.129 nan 8.180 nan 0.000 0.509 41 F N 2.560 122.276 119.950 -0.390 0.000 2.269 41 F HA -0.240 4.289 4.527 0.003 0.000 0.301 41 F C 3.015 178.645 175.800 -0.283 0.000 1.082 41 F CA 2.011 59.720 58.000 -0.486 0.000 1.360 41 F CB -1.169 37.748 39.000 -0.139 0.000 1.041 41 F HN -0.081 nan 8.300 nan 0.000 0.512 42 S N 0.806 116.506 115.700 -0.000 0.000 2.402 42 S HA -0.188 4.284 4.470 0.002 0.000 0.229 42 S C 1.570 176.144 174.600 -0.042 0.000 1.021 42 S CA 1.316 59.528 58.200 0.019 0.000 0.974 42 S CB -0.320 62.912 63.200 0.054 0.000 0.800 42 S HN 0.440 nan 8.310 nan 0.000 0.484 43 K N 1.268 121.583 120.400 -0.142 0.000 2.402 43 K HA 0.383 4.704 4.320 0.002 0.000 0.204 43 K C 1.310 177.699 176.600 -0.351 0.000 1.056 43 K CA 0.391 56.589 56.287 -0.149 0.000 1.069 43 K CB -0.124 32.344 32.500 -0.054 0.000 0.888 43 K HN 0.438 nan 8.250 nan 0.000 0.546 44 K N 0.890 120.826 120.400 -0.774 0.000 2.173 44 K HA -0.126 4.196 4.320 0.002 0.000 0.207 44 K C 0.464 176.576 176.600 -0.814 0.000 1.046 44 K CA 1.568 57.048 56.287 -1.344 0.000 0.929 44 K CB -0.336 30.919 32.500 -2.077 0.000 0.720 44 K HN 0.174 nan 8.250 nan 0.000 0.453 45 F N 0.248 120.011 119.950 -0.312 0.000 2.660 45 F HA 0.254 4.783 4.527 0.002 0.000 0.302 45 F C 1.004 176.727 175.800 -0.129 0.000 1.103 45 F CA -0.125 57.772 58.000 -0.171 0.000 1.340 45 F CB 0.571 39.497 39.000 -0.123 0.000 1.048 45 F HN 0.075 nan 8.300 nan 0.000 0.551 46 E N -0.419 119.761 120.200 -0.033 0.000 2.526 46 E HA 0.256 4.608 4.350 0.002 0.000 0.208 46 E C 1.707 178.272 176.600 -0.059 0.000 0.997 46 E CA 0.174 56.559 56.400 -0.024 0.000 0.961 46 E CB 0.124 29.809 29.700 -0.024 0.000 1.030 46 E HN 0.322 nan 8.360 nan 0.000 0.483 47 L N -0.997 120.158 121.223 -0.114 0.000 2.554 47 L HA 0.235 4.576 4.340 0.002 0.000 0.226 47 L C 1.235 178.044 176.870 -0.102 0.000 1.137 47 L CA 0.526 55.285 54.840 -0.137 0.000 0.863 47 L CB -0.001 41.908 42.059 -0.250 0.000 0.985 47 L HN 0.314 nan 8.230 nan 0.000 0.451 48 G N 0.782 109.545 108.800 -0.062 0.000 2.143 48 G HA2 -0.269 3.692 3.960 0.002 0.000 0.248 48 G HA3 -0.269 3.692 3.960 0.002 0.000 0.248 48 G C 0.123 175.003 174.900 -0.033 0.000 0.991 48 G CA -0.221 44.859 45.100 -0.034 0.000 0.689 48 G HN 0.231 nan 8.290 nan 0.000 0.522 49 L N 0.474 121.666 121.223 -0.051 0.000 2.305 49 L HA 0.329 4.671 4.340 0.002 0.000 0.281 49 L C 1.280 178.150 176.870 0.000 0.000 1.085 49 L CA -0.900 53.922 54.840 -0.031 0.000 0.813 49 L CB 0.725 42.755 42.059 -0.047 0.000 1.157 49 L HN -0.025 nan 8.230 nan 0.000 0.436 50 D N 2.796 123.204 120.400 0.013 0.000 2.117 50 D HA -0.047 4.594 4.640 0.002 0.000 0.197 50 D C 0.494 176.820 176.300 0.042 0.000 0.987 50 D CA 1.709 55.725 54.000 0.027 0.000 0.829 50 D CB 0.237 41.049 40.800 0.020 0.000 0.961 50 D HN 0.325 nan 8.370 nan 0.000 0.460 51 L N 1.191 122.437 121.223 0.038 0.000 2.481 51 L HA 0.297 4.639 4.340 0.002 0.000 0.255 51 L C -2.556 174.341 176.870 0.044 0.000 1.192 51 L CA -1.713 53.158 54.840 0.051 0.000 0.924 51 L CB 2.122 44.212 42.059 0.052 0.000 1.179 51 L HN -0.322 nan 8.230 nan 0.000 0.491 52 P HA 0.026 nan 4.420 nan 0.000 0.261 52 P C -0.429 176.938 177.300 0.112 0.000 1.165 52 P CA 0.613 63.695 63.100 -0.030 0.000 0.759 52 P CB 0.457 31.921 31.700 -0.394 0.000 0.772 53 N N 1.790 120.651 118.700 0.268 0.000 3.501 53 N HA 0.325 5.066 4.740 0.002 0.000 0.235 53 N C -2.031 173.476 175.510 -0.005 0.000 1.442 53 N CA -0.497 52.684 53.050 0.218 0.000 0.872 53 N CB 0.656 39.215 38.487 0.120 0.000 1.414 53 N HN 0.110 nan 8.380 nan 0.000 0.485 54 L N 2.060 123.160 121.223 -0.206 0.000 2.362 54 L HA 0.587 4.929 4.340 0.002 0.000 0.275 54 L C -2.024 174.835 176.870 -0.018 0.000 0.998 54 L CA -1.489 53.115 54.840 -0.393 0.000 0.820 54 L CB 2.367 43.873 42.059 -0.921 0.000 1.270 54 L HN 0.447 nan 8.230 nan 0.000 0.415 55 P HA 0.269 nan 4.420 nan 0.000 0.278 55 P C -1.735 175.518 177.300 -0.078 0.000 1.266 55 P CA -0.225 62.784 63.100 -0.151 0.000 0.807 55 P CB 0.935 32.453 31.700 -0.303 0.000 1.094 56 Y N -1.680 118.577 120.300 -0.072 0.000 2.576 56 Y HA 0.717 5.268 4.550 0.002 0.000 0.346 56 Y C -1.602 174.347 175.900 0.082 0.000 1.018 56 Y CA -1.790 56.312 58.100 0.003 0.000 1.050 56 Y CB 1.171 39.633 38.460 0.003 0.000 1.280 56 Y HN 0.393 nan 8.280 nan 0.000 0.474 57 Y N 2.995 123.426 120.300 0.219 0.000 2.406 57 Y HA 0.797 5.348 4.550 0.002 0.000 0.340 57 Y C -1.872 174.122 175.900 0.157 0.000 0.975 57 Y CA -1.880 56.305 58.100 0.141 0.000 1.056 57 Y CB 1.427 39.921 38.460 0.056 0.000 1.210 57 Y HN 0.739 nan 8.280 nan 0.000 0.448 58 I N 6.857 127.271 120.570 -0.261 0.000 2.534 58 I HA 0.359 4.531 4.170 0.002 0.000 0.288 58 I C -1.569 174.370 176.117 -0.296 0.000 1.077 58 I CA -0.607 60.607 61.300 -0.144 0.000 1.051 58 I CB 1.984 39.978 38.000 -0.009 0.000 1.234 58 I HN 0.723 nan 8.210 nan 0.000 0.425 59 D N 2.347 122.677 120.400 -0.117 0.000 2.752 59 D HA 0.215 4.856 4.640 0.002 0.000 0.313 59 D C -0.094 176.230 176.300 0.041 0.000 1.225 59 D CA -0.660 53.316 54.000 -0.041 0.000 0.976 59 D CB 0.614 41.431 40.800 0.028 0.000 1.443 59 D HN 0.446 nan 8.370 nan 0.000 0.515 60 D N -0.622 119.811 120.400 0.054 0.000 2.351 60 D HA -0.052 4.589 4.640 0.002 0.000 0.216 60 D C 1.072 177.412 176.300 0.067 0.000 0.968 60 D CA 1.114 55.144 54.000 0.051 0.000 0.899 60 D CB 0.078 40.906 40.800 0.045 0.000 0.907 60 D HN 0.289 nan 8.370 nan 0.000 0.514 61 K N -1.366 119.099 120.400 0.108 0.000 2.399 61 K HA 0.286 4.607 4.320 0.002 0.000 0.196 61 K C -0.322 176.322 176.600 0.074 0.000 1.117 61 K CA 0.055 56.405 56.287 0.106 0.000 0.965 61 K CB 1.072 33.669 32.500 0.162 0.000 0.983 61 K HN 0.077 nan 8.250 nan 0.000 0.531 62 C N 0.678 120.035 119.300 0.096 0.000 2.898 62 C HA 0.474 4.936 4.460 0.002 0.000 0.304 62 C C -1.634 173.408 174.990 0.086 0.000 1.237 62 C CA -0.947 58.079 59.018 0.013 0.000 1.529 62 C CB 1.379 28.976 27.740 -0.239 0.000 2.021 62 C HN 0.165 nan 8.230 nan 0.000 0.474 63 K N 3.953 124.375 120.400 0.036 0.000 2.579 63 K HA 0.706 5.028 4.320 0.002 0.000 0.250 63 K C -1.581 175.049 176.600 0.051 0.000 0.952 63 K CA -0.225 56.102 56.287 0.067 0.000 0.857 63 K CB 1.390 33.902 32.500 0.020 0.000 1.123 63 K HN 0.541 nan 8.250 nan 0.000 0.433 64 L N 1.167 122.462 121.223 0.120 0.000 2.350 64 L HA 0.586 4.927 4.340 0.002 0.000 0.260 64 L C 0.097 177.036 176.870 0.115 0.000 1.015 64 L CA -0.778 54.099 54.840 0.061 0.000 0.821 64 L CB 2.436 44.474 42.059 -0.036 0.000 1.370 64 L HN 0.658 nan 8.230 nan 0.000 0.416 65 T N -1.844 112.750 114.554 0.067 0.000 2.838 65 T HA 0.680 5.031 4.350 0.002 0.000 0.292 65 T C -1.366 173.353 174.700 0.032 0.000 1.113 65 T CA -0.827 61.320 62.100 0.077 0.000 1.008 65 T CB 1.983 70.902 68.868 0.085 0.000 1.259 65 T HN 0.427 nan 8.240 nan 0.000 0.520 66 Q N 0.440 120.254 119.800 0.023 0.000 2.375 66 Q HA -0.107 4.234 4.340 0.002 0.000 0.245 66 Q C 1.161 177.150 176.000 -0.019 0.000 1.129 66 Q CA 0.649 56.456 55.803 0.008 0.000 0.513 66 Q CB -1.574 27.171 28.738 0.012 0.000 0.631 66 Q HN 1.257 nan 8.270 nan 0.000 0.320 67 S N 1.172 116.849 115.700 -0.039 0.000 2.374 67 S HA -0.225 4.246 4.470 0.002 0.000 0.227 67 S C 1.526 176.100 174.600 -0.043 0.000 1.037 67 S CA 1.556 59.711 58.200 -0.074 0.000 1.024 67 S CB -0.008 63.132 63.200 -0.101 0.000 0.861 67 S HN 0.524 nan 8.310 nan 0.000 0.456 68 L N 1.937 123.153 121.223 -0.011 0.000 2.109 68 L HA 0.282 4.623 4.340 0.002 0.000 0.207 68 L C 2.720 179.589 176.870 -0.002 0.000 1.086 68 L CA 1.411 56.258 54.840 0.011 0.000 0.760 68 L CB -1.342 40.736 42.059 0.031 0.000 0.910 68 L HN 0.390 nan 8.230 nan 0.000 0.437 69 A N -0.417 122.394 122.820 -0.013 0.000 1.898 69 A HA -0.160 4.161 4.320 0.002 0.000 0.216 69 A C 2.257 179.809 177.584 -0.053 0.000 1.181 69 A CA 1.925 53.946 52.037 -0.027 0.000 0.620 69 A CB -0.716 18.265 19.000 -0.031 0.000 0.819 69 A HN 0.460 nan 8.150 nan 0.000 0.442 70 I N -1.019 119.509 120.570 -0.071 0.000 2.202 70 I HA -0.217 3.955 4.170 0.002 0.000 0.242 70 I C 2.439 178.487 176.117 -0.115 0.000 1.091 70 I CA 1.169 62.395 61.300 -0.123 0.000 1.368 70 I CB -0.312 37.637 38.000 -0.084 0.000 1.058 70 I HN 0.359 nan 8.210 nan 0.000 0.410 71 L N 1.055 122.231 121.223 -0.079 0.000 2.012 71 L HA -0.197 4.145 4.340 0.002 0.000 0.210 71 L C 2.630 179.424 176.870 -0.127 0.000 1.073 71 L CA 1.856 56.654 54.840 -0.070 0.000 0.748 71 L CB -0.523 41.541 42.059 0.009 0.000 0.891 71 L HN 0.076 nan 8.230 nan 0.000 0.431 72 R N -2.204 118.229 120.500 -0.112 0.000 2.148 72 R HA -0.190 4.151 4.340 0.002 0.000 0.227 72 R C 2.163 178.405 176.300 -0.097 0.000 1.103 72 R CA 1.309 57.308 56.100 -0.168 0.000 0.983 72 R CB -0.544 29.712 30.300 -0.073 0.000 0.874 72 R HN 0.405 nan 8.270 nan 0.000 0.451 73 Y N 1.536 121.715 120.300 -0.202 0.000 2.133 73 Y HA -0.155 4.397 4.550 0.003 0.000 0.287 73 Y C 1.904 177.707 175.900 -0.162 0.000 1.134 73 Y CA 1.182 59.162 58.100 -0.201 0.000 1.133 73 Y CB -0.358 37.912 38.460 -0.317 0.000 0.987 73 Y HN -0.142 nan 8.280 nan 0.000 0.502 74 I N 0.239 120.646 120.570 -0.272 0.000 2.226 74 I HA -0.308 3.864 4.170 0.002 0.000 0.245 74 I C 2.652 178.704 176.117 -0.108 0.000 1.100 74 I CA 1.432 62.594 61.300 -0.231 0.000 1.374 74 I CB -0.756 37.142 38.000 -0.169 0.000 1.057 74 I HN 0.287 nan 8.210 nan 0.000 0.413 75 A N -0.080 122.639 122.820 -0.169 0.000 1.898 75 A HA -0.254 4.067 4.320 0.002 0.000 0.216 75 A C 2.125 179.649 177.584 -0.099 0.000 1.181 75 A CA 1.978 53.916 52.037 -0.165 0.000 0.620 75 A CB -0.602 18.085 19.000 -0.522 0.000 0.819 75 A HN 0.406 nan 8.150 nan 0.000 0.442 76 D N -0.097 120.220 120.400 -0.138 0.000 2.084 76 D HA -0.139 4.502 4.640 0.002 0.000 0.194 76 D C 1.812 178.045 176.300 -0.111 0.000 0.990 76 D CA 1.306 55.249 54.000 -0.095 0.000 0.826 76 D CB -0.208 40.553 40.800 -0.065 0.000 0.971 76 D HN 0.413 nan 8.370 nan 0.000 0.453 77 K N -0.639 119.640 120.400 -0.202 0.000 2.281 77 K HA -0.128 4.193 4.320 0.002 0.000 0.203 77 K C 1.281 177.703 176.600 -0.296 0.000 1.046 77 K CA 0.794 56.922 56.287 -0.264 0.000 0.938 77 K CB -0.079 32.193 32.500 -0.380 0.000 0.737 77 K HN 0.447 nan 8.250 nan 0.000 0.458 78 H N -0.822 118.177 119.070 -0.117 0.000 2.505 78 H HA 0.103 4.660 4.556 0.002 0.000 0.286 78 H C 0.752 176.065 175.328 -0.026 0.000 1.072 78 H CA 0.439 56.452 56.048 -0.059 0.000 1.141 78 H CB 0.828 30.569 29.762 -0.035 0.000 1.550 78 H HN 0.383 nan 8.280 nan 0.000 0.547 79 G N 1.826 110.638 108.800 0.020 0.000 2.225 79 G HA2 -0.320 3.641 3.960 0.002 0.000 0.267 79 G HA3 -0.320 3.641 3.960 0.002 0.000 0.267 79 G C 0.885 175.818 174.900 0.054 0.000 1.024 79 G CA 0.609 45.724 45.100 0.025 0.000 0.784 79 G HN 0.405 nan 8.290 nan 0.000 0.507 80 M N -1.091 118.548 119.600 0.066 0.000 2.371 80 M HA 0.385 4.866 4.480 0.002 0.000 0.246 80 M C 1.986 178.361 176.300 0.126 0.000 1.103 80 M CA 0.021 55.385 55.300 0.107 0.000 1.010 80 M CB 0.239 32.937 32.600 0.163 0.000 1.457 80 M HN 0.183 nan 8.290 nan 0.000 0.486 81 I N 0.563 121.169 120.570 0.060 0.000 2.716 81 I HA 0.162 4.333 4.170 0.002 0.000 0.259 81 I C 1.034 177.200 176.117 0.081 0.000 1.172 81 I CA 0.667 62.008 61.300 0.068 0.000 1.478 81 I CB 0.044 38.048 38.000 0.008 0.000 1.104 81 I HN 0.353 nan 8.210 nan 0.000 0.439 82 G N -0.851 107.987 108.800 0.064 0.000 2.528 82 G HA2 -0.052 3.909 3.960 0.002 0.000 0.681 82 G HA3 -0.052 3.909 3.960 0.002 0.000 0.681 82 G C 0.398 175.321 174.900 0.038 0.000 1.340 82 G CA -0.131 45.002 45.100 0.055 0.000 0.855 82 G HN 0.100 nan 8.290 nan 0.000 0.649 83 T N -2.546 112.028 114.554 0.033 0.000 3.037 83 T HA 0.464 4.816 4.350 0.002 0.000 0.251 83 T C 1.315 176.028 174.700 0.022 0.000 1.079 83 T CA 1.785 63.900 62.100 0.025 0.000 1.067 83 T CB 0.199 69.080 68.868 0.022 0.000 0.948 83 T HN 1.868 nan 8.240 nan 0.000 0.496 84 T N -1.062 113.507 114.554 0.025 0.000 2.910 84 T HA 0.559 4.910 4.350 0.002 0.000 0.287 84 T C 1.131 175.845 174.700 0.024 0.000 1.050 84 T CA -0.183 61.930 62.100 0.022 0.000 1.011 84 T CB 1.841 70.721 68.868 0.020 0.000 1.195 84 T HN -0.039 nan 8.240 nan 0.000 0.540 85 S N 0.455 116.167 115.700 0.021 0.000 2.383 85 S HA -0.081 4.390 4.470 0.002 0.000 0.227 85 S C 1.708 176.322 174.600 0.024 0.000 1.026 85 S CA 1.073 59.286 58.200 0.021 0.000 0.981 85 S CB -0.544 62.666 63.200 0.017 0.000 0.818 85 S HN 0.806 nan 8.310 nan 0.000 0.472 86 E N 1.472 121.686 120.200 0.022 0.000 2.072 86 E HA -0.092 4.260 4.350 0.002 0.000 0.191 86 E C 2.056 178.675 176.600 0.031 0.000 0.985 86 E CA 1.042 57.456 56.400 0.024 0.000 0.801 86 E CB -0.212 29.500 29.700 0.020 0.000 0.750 86 E HN 0.670 nan 8.360 nan 0.000 0.452 87 E N 0.556 120.777 120.200 0.034 0.000 2.072 87 E HA -0.160 4.192 4.350 0.002 0.000 0.191 87 E C 1.964 178.595 176.600 0.051 0.000 0.985 87 E CA 0.714 57.139 56.400 0.043 0.000 0.801 87 E CB 0.096 29.821 29.700 0.041 0.000 0.750 87 E HN 0.108 nan 8.360 nan 0.000 0.452 88 R N -0.050 120.478 120.500 0.047 0.000 2.120 88 R HA -0.081 4.260 4.340 0.002 0.000 0.234 88 R C 2.334 178.665 176.300 0.052 0.000 1.123 88 R CA 0.969 57.101 56.100 0.053 0.000 0.975 88 R CB -0.199 30.127 30.300 0.043 0.000 0.866 88 R HN 0.142 nan 8.270 nan 0.000 0.446 89 A N 1.171 124.015 122.820 0.040 0.000 1.898 89 A HA -0.162 4.159 4.320 0.002 0.000 0.216 89 A C 2.127 179.732 177.584 0.035 0.000 1.181 89 A CA 1.168 53.225 52.037 0.033 0.000 0.620 89 A CB -0.387 18.628 19.000 0.025 0.000 0.819 89 A HN 0.215 nan 8.150 nan 0.000 0.442 90 R N -0.391 120.134 120.500 0.043 0.000 2.096 90 R HA -0.077 4.264 4.340 0.002 0.000 0.235 90 R C 1.799 178.133 176.300 0.056 0.000 1.127 90 R CA 1.625 57.755 56.100 0.051 0.000 0.968 90 R CB -0.370 29.972 30.300 0.069 0.000 0.861 90 R HN 0.272 nan 8.270 nan 0.000 0.440 91 V N 0.159 120.113 119.914 0.068 0.000 2.307 91 V HA -0.208 3.913 4.120 0.002 0.000 0.245 91 V C 2.176 178.311 176.094 0.068 0.000 1.045 91 V CA 2.101 64.448 62.300 0.078 0.000 1.024 91 V CB -0.263 31.633 31.823 0.121 0.000 0.651 91 V HN 0.379 nan 8.190 nan 0.000 0.449 92 S N -0.578 115.162 115.700 0.067 0.000 2.399 92 S HA -0.235 4.236 4.470 0.002 0.000 0.231 92 S C 1.896 176.512 174.600 0.027 0.000 1.022 92 S CA 2.082 60.316 58.200 0.058 0.000 0.983 92 S CB -0.373 62.856 63.200 0.047 0.000 0.803 92 S HN 0.594 nan 8.310 nan 0.000 0.480 93 M N 1.071 120.674 119.600 0.005 0.000 2.086 93 M HA -0.089 4.393 4.480 0.002 0.000 0.261 93 M C 1.787 178.046 176.300 -0.068 0.000 1.067 93 M CA 1.656 56.934 55.300 -0.037 0.000 1.116 93 M CB -0.302 32.266 32.600 -0.053 0.000 1.348 93 M HN 0.252 nan 8.290 nan 0.000 0.407 94 I N 0.330 120.861 120.570 -0.064 0.000 2.226 94 I HA -0.295 3.876 4.170 0.002 0.000 0.245 94 I C 2.118 178.264 176.117 0.049 0.000 1.100 94 I CA 1.556 62.820 61.300 -0.061 0.000 1.374 94 I CB -0.583 37.406 38.000 -0.018 0.000 1.057 94 I HN 0.398 nan 8.210 nan 0.000 0.413 95 E N 0.885 121.106 120.200 0.035 0.000 2.058 95 E HA -0.186 4.165 4.350 0.002 0.000 0.194 95 E C 2.325 178.965 176.600 0.066 0.000 0.997 95 E CA 1.324 57.758 56.400 0.056 0.000 0.801 95 E CB -0.407 29.342 29.700 0.081 0.000 0.746 95 E HN 0.600 nan 8.360 nan 0.000 0.450 96 G N 1.097 109.925 108.800 0.047 0.000 2.440 96 G HA2 -0.279 3.683 3.960 0.002 0.000 0.218 96 G HA3 -0.279 3.683 3.960 0.002 0.000 0.218 96 G C 1.686 176.623 174.900 0.062 0.000 1.154 96 G CA 0.924 46.049 45.100 0.042 0.000 0.767 96 G HN 0.357 nan 8.290 nan 0.000 0.552 97 A N 0.987 123.848 122.820 0.067 0.000 1.930 97 A HA 0.347 4.669 4.320 0.002 0.000 0.217 97 A C 2.768 180.563 177.584 0.353 0.000 1.175 97 A CA 2.057 54.178 52.037 0.140 0.000 0.627 97 A CB -0.623 18.345 19.000 -0.053 0.000 0.815 97 A HN 0.752 nan 8.150 nan 0.000 0.443 98 A N -0.655 122.341 122.820 0.293 0.000 1.969 98 A HA 0.075 4.396 4.320 0.002 0.000 0.218 98 A C 2.172 179.795 177.584 0.065 0.000 1.169 98 A CA 1.577 53.679 52.037 0.109 0.000 0.635 98 A CB -0.684 18.326 19.000 0.017 0.000 0.810 98 A HN 0.333 nan 8.150 nan 0.000 0.445 99 V N 0.433 120.396 119.914 0.080 0.000 2.358 99 V HA -0.207 3.914 4.120 0.002 0.000 0.246 99 V C 2.151 178.290 176.094 0.076 0.000 1.047 99 V CA 2.211 64.549 62.300 0.063 0.000 1.035 99 V CB -0.723 31.136 31.823 0.058 0.000 0.658 99 V HN 0.467 nan 8.190 nan 0.000 0.452 100 D N -0.108 120.349 120.400 0.095 0.000 2.123 100 D HA -0.162 4.479 4.640 0.002 0.000 0.196 100 D C 1.952 178.324 176.300 0.120 0.000 0.992 100 D CA 1.162 55.222 54.000 0.102 0.000 0.833 100 D CB -0.315 40.545 40.800 0.100 0.000 0.954 100 D HN 0.303 nan 8.370 nan 0.000 0.455 101 L N 0.720 122.024 121.223 0.136 0.000 2.012 101 L HA -0.159 4.183 4.340 0.002 0.000 0.210 101 L C 2.238 179.154 176.870 0.075 0.000 1.073 101 L CA 1.701 56.603 54.840 0.105 0.000 0.748 101 L CB -0.369 41.687 42.059 -0.004 0.000 0.891 101 L HN -0.152 nan 8.230 nan 0.000 0.431 102 R N -0.672 119.854 120.500 0.043 0.000 2.090 102 R HA -0.103 4.238 4.340 0.002 0.000 0.228 102 R C 2.326 178.661 176.300 0.059 0.000 1.110 102 R CA 1.597 57.719 56.100 0.037 0.000 0.973 102 R CB -0.530 29.781 30.300 0.017 0.000 0.869 102 R HN 0.568 nan 8.270 nan 0.000 0.440 103 Q N -1.051 118.793 119.800 0.074 0.000 2.297 103 Q HA -0.013 4.329 4.340 0.002 0.000 0.204 103 Q C 1.626 177.684 176.000 0.096 0.000 0.962 103 Q CA 1.180 57.033 55.803 0.084 0.000 0.879 103 Q CB -0.091 28.697 28.738 0.082 0.000 0.947 103 Q HN 0.552 nan 8.270 nan 0.000 0.462 104 G N 1.279 110.156 108.800 0.127 0.000 2.404 104 G HA2 -0.253 3.709 3.960 0.002 0.000 0.215 104 G HA3 -0.253 3.709 3.960 0.002 0.000 0.215 104 G C 1.349 176.305 174.900 0.095 0.000 1.174 104 G CA 0.525 45.737 45.100 0.188 0.000 0.780 104 G HN 0.444 nan 8.290 nan 0.000 0.537 105 I N 0.040 120.630 120.570 0.032 0.000 2.439 105 I HA -0.071 4.101 4.170 0.002 0.000 0.251 105 I C 2.618 178.649 176.117 -0.144 0.000 1.139 105 I CA 1.368 62.546 61.300 -0.203 0.000 1.438 105 I CB -0.088 37.871 38.000 -0.068 0.000 1.085 105 I HN 0.210 nan 8.210 nan 0.000 0.427 106 S N 0.864 116.535 115.700 -0.048 0.000 2.368 106 S HA -0.239 4.232 4.470 0.002 0.000 0.225 106 S C 2.159 176.786 174.600 0.044 0.000 1.030 106 S CA 1.537 59.719 58.200 -0.031 0.000 0.999 106 S CB -0.301 62.966 63.200 0.112 0.000 0.844 106 S HN 0.478 nan 8.310 nan 0.000 0.459 107 R N 0.872 121.418 120.500 0.076 0.000 2.082 107 R HA -0.104 4.238 4.340 0.002 0.000 0.234 107 R C 2.393 178.743 176.300 0.084 0.000 1.136 107 R CA 2.130 58.296 56.100 0.109 0.000 0.935 107 R CB -0.561 29.793 30.300 0.091 0.000 0.842 107 R HN 0.680 nan 8.270 nan 0.000 0.430 108 I N -1.764 118.819 120.570 0.021 0.000 2.614 108 I HA -0.072 4.100 4.170 0.002 0.000 0.258 108 I C 1.653 177.873 176.117 0.172 0.000 1.189 108 I CA 1.364 62.709 61.300 0.075 0.000 1.462 108 I CB -0.089 37.899 38.000 -0.021 0.000 1.092 108 I HN -0.001 nan 8.210 nan 0.000 0.442 109 S N 0.332 116.003 115.700 -0.048 0.000 2.406 109 S HA -0.027 4.444 4.470 0.002 0.000 0.228 109 S C 1.396 175.797 174.600 -0.331 0.000 1.020 109 S CA 1.023 59.044 58.200 -0.298 0.000 0.965 109 S CB -0.331 62.595 63.200 -0.457 0.000 0.798 109 S HN 0.572 nan 8.310 nan 0.000 0.488 110 Y N 1.084 121.378 120.300 -0.010 0.000 2.457 110 Y HA 0.352 4.904 4.550 0.003 0.000 0.263 110 Y C 1.092 177.013 175.900 0.035 0.000 1.164 110 Y CA -0.330 57.766 58.100 -0.006 0.000 1.274 110 Y CB 0.056 38.509 38.460 -0.012 0.000 1.097 110 Y HN 0.106 nan 8.280 nan 0.000 0.523 111 Q N 1.295 121.204 119.800 0.182 0.000 2.267 111 Q HA 0.140 4.481 4.340 0.002 0.000 0.255 111 Q C -1.765 174.334 176.000 0.165 0.000 0.923 111 Q CA -1.812 54.087 55.803 0.160 0.000 0.925 111 Q CB 1.692 30.517 28.738 0.145 0.000 1.195 111 Q HN 0.131 nan 8.270 nan 0.000 0.417 112 P HA -0.140 nan 4.420 nan 0.000 0.218 112 P C 0.235 177.614 177.300 0.131 0.000 1.148 112 P CA 1.348 64.519 63.100 0.119 0.000 0.822 112 P CB 0.371 32.121 31.700 0.085 0.000 0.784 113 K N -1.161 119.307 120.400 0.113 0.000 2.504 113 K HA 0.064 4.386 4.320 0.002 0.000 0.199 113 K C 1.379 178.029 176.600 0.082 0.000 1.028 113 K CA -0.227 56.109 56.287 0.081 0.000 1.164 113 K CB -1.056 31.472 32.500 0.047 0.000 0.877 113 K HN 0.178 nan 8.250 nan 0.000 0.508 114 F N 3.373 123.331 119.950 0.012 0.000 2.045 114 F HA -0.324 4.204 4.527 0.002 0.000 0.297 114 F C 1.894 177.685 175.800 -0.015 0.000 1.114 114 F CA 1.905 59.899 58.000 -0.011 0.000 1.207 114 F CB 0.035 39.035 39.000 0.001 0.000 0.964 114 F HN 0.042 nan 8.300 nan 0.000 0.486 115 E N 0.328 120.374 120.200 -0.257 0.000 2.147 115 E HA -0.292 4.060 4.350 0.002 0.000 0.199 115 E C 2.141 178.563 176.600 -0.297 0.000 1.005 115 E CA 1.981 58.178 56.400 -0.338 0.000 0.810 115 E CB -0.529 29.149 29.700 -0.037 0.000 0.736 115 E HN 0.649 nan 8.360 nan 0.000 0.460 116 Q N -0.174 119.522 119.800 -0.172 0.000 2.062 116 Q HA 0.030 4.371 4.340 0.002 0.000 0.196 116 Q C 2.466 178.382 176.000 -0.139 0.000 0.967 116 Q CA 0.758 56.492 55.803 -0.116 0.000 0.832 116 Q CB -0.110 28.597 28.738 -0.050 0.000 0.899 116 Q HN 0.231 nan 8.270 nan 0.000 0.442 117 L N 0.784 121.918 121.223 -0.148 0.000 2.131 117 L HA -0.209 4.133 4.340 0.002 0.000 0.210 117 L C 2.381 179.156 176.870 -0.159 0.000 1.092 117 L CA 1.276 56.051 54.840 -0.109 0.000 0.759 117 L CB -0.579 41.446 42.059 -0.058 0.000 0.903 117 L HN 0.203 nan 8.230 nan 0.000 0.435 118 K N 0.679 120.846 120.400 -0.388 0.000 2.089 118 K HA -0.250 4.071 4.320 0.002 0.000 0.210 118 K C 1.969 178.490 176.600 -0.132 0.000 1.048 118 K CA 1.980 58.028 56.287 -0.397 0.000 0.926 118 K CB -0.056 31.992 32.500 -0.752 0.000 0.714 118 K HN 0.398 nan 8.250 nan 0.000 0.448 119 E N -0.298 119.828 120.200 -0.123 0.000 2.051 119 E HA -0.161 4.190 4.350 0.002 0.000 0.192 119 E C 2.246 178.839 176.600 -0.012 0.000 0.991 119 E CA 1.465 57.832 56.400 -0.055 0.000 0.799 119 E CB -0.595 29.071 29.700 -0.056 0.000 0.748 119 E HN 0.580 nan 8.360 nan 0.000 0.449 120 G N 0.623 109.422 108.800 -0.001 0.000 2.422 120 G HA2 -0.305 3.656 3.960 0.002 0.000 0.218 120 G HA3 -0.305 3.656 3.960 0.002 0.000 0.218 120 G C 1.515 176.442 174.900 0.045 0.000 1.146 120 G CA 0.807 45.917 45.100 0.018 0.000 0.769 120 G HN 0.311 nan 8.290 nan 0.000 0.547 121 Y N 1.002 121.269 120.300 -0.055 0.000 2.145 121 Y HA -0.007 4.544 4.550 0.002 0.000 0.286 121 Y C 2.515 178.394 175.900 -0.034 0.000 1.145 121 Y CA 1.356 59.432 58.100 -0.040 0.000 1.148 121 Y CB -0.187 38.243 38.460 -0.051 0.000 0.981 121 Y HN 0.097 nan 8.280 nan 0.000 0.507 122 L N -0.005 121.266 121.223 0.079 0.000 2.201 122 L HA -0.183 4.158 4.340 0.002 0.000 0.212 122 L C 2.307 179.143 176.870 -0.056 0.000 1.105 122 L CA 1.285 56.126 54.840 0.002 0.000 0.775 122 L CB -0.371 41.713 42.059 0.042 0.000 0.913 122 L HN 0.092 nan 8.230 nan 0.000 0.440 123 K N -0.114 120.258 120.400 -0.046 0.000 2.155 123 K HA -0.121 4.201 4.320 0.002 0.000 0.203 123 K C 1.491 178.054 176.600 -0.061 0.000 1.052 123 K CA 1.093 57.357 56.287 -0.040 0.000 0.948 123 K CB 0.059 32.545 32.500 -0.024 0.000 0.728 123 K HN 0.182 nan 8.250 nan 0.000 0.448 124 D N -0.485 119.849 120.400 -0.110 0.000 2.327 124 D HA -0.057 4.584 4.640 0.002 0.000 0.205 124 D C 1.564 177.766 176.300 -0.164 0.000 0.989 124 D CA 0.144 54.070 54.000 -0.122 0.000 0.873 124 D CB 0.016 40.739 40.800 -0.127 0.000 0.955 124 D HN 0.013 nan 8.370 nan 0.000 0.515 125 L N 1.720 122.790 121.223 -0.256 0.000 2.010 125 L HA -0.164 4.177 4.340 0.002 0.000 0.219 125 L C -0.908 175.910 176.870 -0.085 0.000 1.077 125 L CA 2.277 56.972 54.840 -0.241 0.000 0.773 125 L CB -1.489 40.430 42.059 -0.232 0.000 0.892 125 L HN -0.013 nan 8.230 nan 0.000 0.436 126 P HA -0.157 nan 4.420 nan 0.000 0.216 126 P C 1.645 178.992 177.300 0.078 0.000 1.154 126 P CA 2.185 65.348 63.100 0.105 0.000 0.865 126 P CB -0.247 31.519 31.700 0.111 0.000 0.789 127 T N -1.311 113.254 114.554 0.018 0.000 2.746 127 T HA -0.120 4.231 4.350 0.002 0.000 0.267 127 T C 1.768 176.440 174.700 -0.046 0.000 1.039 127 T CA 1.986 64.085 62.100 -0.002 0.000 1.142 127 T CB -1.268 67.589 68.868 -0.019 0.000 0.866 127 T HN 0.197 nan 8.240 nan 0.000 0.444 128 T N 2.559 117.079 114.554 -0.056 0.000 2.746 128 T HA -0.032 4.320 4.350 0.002 0.000 0.267 128 T C 2.073 176.773 174.700 -0.001 0.000 1.039 128 T CA 0.967 63.054 62.100 -0.023 0.000 1.142 128 T CB -0.251 68.615 68.868 -0.004 0.000 0.866 128 T HN 0.200 nan 8.240 nan 0.000 0.444 129 M N 1.081 120.602 119.600 -0.132 0.000 2.159 129 M HA -0.020 4.462 4.480 0.002 0.000 0.263 129 M C 2.286 178.158 176.300 -0.713 0.000 1.063 129 M CA 1.363 56.428 55.300 -0.392 0.000 1.110 129 M CB -0.940 31.326 32.600 -0.557 0.000 1.374 129 M HN 0.187 nan 8.290 nan 0.000 0.411 130 K N 0.377 120.430 120.400 -0.579 0.000 2.057 130 K HA -0.159 4.162 4.320 0.002 0.000 0.207 130 K C 2.056 178.564 176.600 -0.153 0.000 1.049 130 K CA 1.239 57.339 56.287 -0.312 0.000 0.931 130 K CB -0.201 32.338 32.500 0.065 0.000 0.714 130 K HN 0.274 nan 8.250 nan 0.000 0.440 131 M N -0.592 118.922 119.600 -0.143 0.000 2.108 131 M HA -0.203 4.278 4.480 0.002 0.000 0.261 131 M C 1.572 177.750 176.300 -0.204 0.000 1.066 131 M CA 1.867 57.057 55.300 -0.183 0.000 1.107 131 M CB -0.247 32.190 32.600 -0.272 0.000 1.356 131 M HN 0.243 nan 8.290 nan 0.000 0.406 132 W N -0.529 120.675 121.300 -0.160 0.000 2.418 132 W HA -0.100 4.561 4.660 0.002 0.000 0.292 132 W C 2.950 179.411 176.519 -0.097 0.000 1.213 132 W CA 1.234 58.502 57.345 -0.128 0.000 1.283 132 W CB -0.508 28.834 29.460 -0.196 0.000 1.119 132 W HN 0.274 nan 8.180 nan 0.000 0.542 133 S N 0.180 115.897 115.700 0.028 0.000 2.368 133 S HA -0.198 4.274 4.470 0.002 0.000 0.225 133 S C 1.510 176.149 174.600 0.065 0.000 1.030 133 S CA 1.961 60.176 58.200 0.026 0.000 0.999 133 S CB -0.455 62.746 63.200 0.002 0.000 0.844 133 S HN 0.095 nan 8.310 nan 0.000 0.459 134 D N 0.215 120.643 120.400 0.047 0.000 2.144 134 D HA -0.042 4.599 4.640 0.002 0.000 0.200 134 D C 1.529 177.844 176.300 0.025 0.000 0.978 134 D CA 0.831 54.852 54.000 0.035 0.000 0.833 134 D CB -0.497 40.315 40.800 0.020 0.000 0.961 134 D HN 0.501 nan 8.370 nan 0.000 0.470 135 F N 1.050 120.943 119.950 -0.095 0.000 2.134 135 F HA -0.137 4.392 4.527 0.003 0.000 0.299 135 F C 2.064 177.834 175.800 -0.050 0.000 1.097 135 F CA 0.778 58.715 58.000 -0.106 0.000 1.264 135 F CB -0.214 38.663 39.000 -0.205 0.000 1.001 135 F HN -0.092 nan 8.300 nan 0.000 0.479 136 L N 0.389 121.634 121.223 0.036 0.000 2.056 136 L HA 0.139 4.481 4.340 0.002 0.000 0.207 136 L C 1.790 178.587 176.870 -0.121 0.000 1.078 136 L CA 1.563 56.363 54.840 -0.066 0.000 0.749 136 L CB -1.264 40.774 42.059 -0.035 0.000 0.901 136 L HN 0.468 nan 8.230 nan 0.000 0.433 137 G N -0.320 108.438 108.800 -0.070 0.000 2.611 137 G HA2 -0.484 3.477 3.960 0.002 0.000 0.301 137 G HA3 -0.484 3.477 3.960 0.002 0.000 0.301 137 G C 0.895 175.771 174.900 -0.040 0.000 1.233 137 G CA 0.702 45.767 45.100 -0.059 0.000 0.993 137 G HN 0.376 nan 8.290 nan 0.000 0.553 138 K N 1.338 121.708 120.400 -0.049 0.000 2.404 138 K HA 0.151 4.473 4.320 0.002 0.000 0.194 138 K C 0.738 177.311 176.600 -0.046 0.000 1.023 138 K CA -0.031 56.234 56.287 -0.036 0.000 1.094 138 K CB 0.016 32.497 32.500 -0.031 0.000 0.841 138 K HN 0.354 nan 8.250 nan 0.000 0.523 139 N N 1.349 120.011 118.700 -0.063 0.000 2.479 139 N HA -0.000 4.741 4.740 0.002 0.000 0.257 139 N C -1.948 173.515 175.510 -0.077 0.000 1.232 139 N CA -1.193 51.821 53.050 -0.059 0.000 0.920 139 N CB 0.708 39.156 38.487 -0.064 0.000 1.105 139 N HN -0.115 nan 8.380 nan 0.000 0.444 140 P HA 0.011 nan 4.420 nan 0.000 0.220 140 P C -0.580 176.370 177.300 -0.582 0.000 1.152 140 P CA 1.410 64.283 63.100 -0.378 0.000 0.812 140 P CB 0.258 31.693 31.700 -0.441 0.000 0.792 141 Y N -2.849 117.509 120.300 0.098 0.000 2.605 141 Y HA 0.315 4.866 4.550 0.002 0.000 0.343 141 Y C 1.599 177.543 175.900 0.074 0.000 1.036 141 Y CA -1.004 57.177 58.100 0.135 0.000 1.065 141 Y CB 0.420 38.907 38.460 0.045 0.000 1.288 141 Y HN -0.401 nan 8.280 nan 0.000 0.481 142 L N 0.264 121.652 121.223 0.274 0.000 2.189 142 L HA -0.175 4.166 4.340 0.002 0.000 0.214 142 L C 1.386 178.358 176.870 0.170 0.000 1.097 142 L CA 1.851 56.823 54.840 0.220 0.000 0.764 142 L CB -0.254 41.966 42.059 0.269 0.000 0.900 142 L HN 0.594 nan 8.230 nan 0.000 0.436 143 R N -1.096 119.487 120.500 0.139 0.000 2.509 143 R HA 0.300 4.642 4.340 0.002 0.000 0.300 143 R C 0.565 176.903 176.300 0.064 0.000 0.985 143 R CA 0.352 56.505 56.100 0.089 0.000 1.092 143 R CB 1.067 31.416 30.300 0.081 0.000 1.237 143 R HN 0.385 nan 8.270 nan 0.000 0.546 144 G N 0.091 108.942 108.800 0.085 0.000 2.178 144 G HA2 -0.266 3.695 3.960 0.002 0.000 0.147 144 G HA3 -0.266 3.695 3.960 0.002 0.000 0.147 144 G C 0.552 175.543 174.900 0.150 0.000 1.245 144 G CA -0.046 45.098 45.100 0.074 0.000 1.275 144 G HN 0.089 nan 8.290 nan 0.000 0.491 145 T N -1.160 113.480 114.554 0.143 0.000 3.065 145 T HA 0.497 4.848 4.350 0.002 0.000 0.252 145 T C 0.910 175.770 174.700 0.267 0.000 1.099 145 T CA 1.438 63.659 62.100 0.203 0.000 1.063 145 T CB 0.240 69.177 68.868 0.115 0.000 0.948 145 T HN 0.753 nan 8.240 nan 0.000 0.506 146 S N 1.610 117.391 115.700 0.134 0.000 2.472 146 S HA 0.627 5.098 4.470 0.002 0.000 0.303 146 S C 0.034 174.445 174.600 -0.316 0.000 1.099 146 S CA -0.846 57.322 58.200 -0.055 0.000 1.077 146 S CB 1.786 64.980 63.200 -0.010 0.000 1.031 146 S HN 0.319 nan 8.310 nan 0.000 0.487 147 V N 2.883 122.354 119.914 -0.737 0.000 2.924 147 V HA 0.617 4.739 4.120 0.002 0.000 0.305 147 V C 0.526 176.339 176.094 -0.470 0.000 1.073 147 V CA -0.401 61.328 62.300 -0.952 0.000 1.098 147 V CB 0.654 31.740 31.823 -1.229 0.000 1.000 147 V HN 1.025 nan 8.190 nan 0.000 0.484 148 S N 0.362 115.807 115.700 -0.424 0.000 2.656 148 S HA 0.371 4.843 4.470 0.002 0.000 0.273 148 S C 0.731 175.239 174.600 -0.153 0.000 1.168 148 S CA -0.189 57.928 58.200 -0.138 0.000 0.817 148 S CB 1.270 64.463 63.200 -0.012 0.000 1.146 148 S HN 0.964 nan 8.310 nan 0.000 0.475 149 H N 0.860 119.925 119.070 -0.008 0.000 2.426 149 H HA -0.087 4.470 4.556 0.002 0.000 0.298 149 H C 2.023 177.388 175.328 0.062 0.000 1.107 149 H CA 2.158 58.270 56.048 0.107 0.000 1.298 149 H CB -1.423 28.394 29.762 0.092 0.000 1.377 149 H HN 0.619 nan 8.280 nan 0.000 0.519 150 V N -0.100 119.477 119.914 -0.561 0.000 2.490 150 V HA -0.198 3.924 4.120 0.002 0.000 0.250 150 V C 1.880 177.913 176.094 -0.102 0.000 1.061 150 V CA 1.922 64.034 62.300 -0.313 0.000 1.064 150 V CB -0.298 31.357 31.823 -0.280 0.000 0.670 150 V HN 0.168 nan 8.190 nan 0.000 0.461 151 D N 0.484 120.792 120.400 -0.153 0.000 2.144 151 D HA -0.127 4.515 4.640 0.002 0.000 0.199 151 D C 1.959 178.256 176.300 -0.005 0.000 0.984 151 D CA 1.667 55.653 54.000 -0.023 0.000 0.834 151 D CB -0.206 40.443 40.800 -0.252 0.000 0.955 151 D HN 0.565 nan 8.370 nan 0.000 0.465 152 F N 0.672 120.665 119.950 0.072 0.000 2.325 152 F HA 0.034 4.562 4.527 0.002 0.000 0.299 152 F C 2.494 178.377 175.800 0.138 0.000 1.090 152 F CA 0.456 58.507 58.000 0.085 0.000 1.392 152 F CB -0.543 38.459 39.000 0.004 0.000 1.053 152 F HN -0.117 nan 8.300 nan 0.000 0.521 153 M N -0.745 118.986 119.600 0.219 0.000 2.077 153 M HA -0.161 4.320 4.480 0.002 0.000 0.261 153 M C 2.227 178.560 176.300 0.054 0.000 1.070 153 M CA 1.331 56.701 55.300 0.116 0.000 1.125 153 M CB -0.576 32.054 32.600 0.049 0.000 1.339 153 M HN -0.070 nan 8.290 nan 0.000 0.409 154 V N -0.556 119.358 119.914 0.000 0.000 2.343 154 V HA -0.285 3.837 4.120 0.002 0.000 0.247 154 V C 2.129 178.257 176.094 0.057 0.000 1.051 154 V CA 1.866 64.070 62.300 -0.160 0.000 1.036 154 V CB -0.979 30.628 31.823 -0.360 0.000 0.654 154 V HN 0.453 nan 8.190 nan 0.000 0.451 155 Y N 1.786 122.213 120.300 0.211 0.000 2.097 155 Y HA -0.316 4.235 4.550 0.002 0.000 0.282 155 Y C 2.605 178.587 175.900 0.138 0.000 1.152 155 Y CA 2.460 60.696 58.100 0.226 0.000 1.136 155 Y CB -0.295 38.235 38.460 0.116 0.000 0.975 155 Y HN 0.339 nan 8.280 nan 0.000 0.498 156 E N 0.665 120.947 120.200 0.137 0.000 2.085 156 E HA -0.194 4.157 4.350 0.002 0.000 0.194 156 E C 2.197 178.761 176.600 -0.059 0.000 0.994 156 E CA 1.645 58.065 56.400 0.033 0.000 0.801 156 E CB -0.648 29.150 29.700 0.163 0.000 0.743 156 E HN 0.539 nan 8.360 nan 0.000 0.453 157 A N 0.468 123.254 122.820 -0.056 0.000 1.902 157 A HA -0.114 4.207 4.320 0.002 0.000 0.217 157 A C 2.335 179.867 177.584 -0.086 0.000 1.181 157 A CA 1.443 53.435 52.037 -0.075 0.000 0.623 157 A CB -0.691 18.233 19.000 -0.128 0.000 0.818 157 A HN 0.350 nan 8.150 nan 0.000 0.443 158 L N -0.813 120.326 121.223 -0.139 0.000 2.056 158 L HA -0.166 4.176 4.340 0.002 0.000 0.207 158 L C 2.394 179.213 176.870 -0.085 0.000 1.078 158 L CA 1.683 56.456 54.840 -0.112 0.000 0.749 158 L CB -0.612 41.388 42.059 -0.098 0.000 0.901 158 L HN 0.388 nan 8.230 nan 0.000 0.433 159 D N 0.172 120.458 120.400 -0.188 0.000 2.144 159 D HA -0.172 4.469 4.640 0.002 0.000 0.199 159 D C 2.127 178.525 176.300 0.162 0.000 0.984 159 D CA 1.377 55.313 54.000 -0.108 0.000 0.834 159 D CB 0.206 40.852 40.800 -0.256 0.000 0.955 159 D HN 0.250 nan 8.370 nan 0.000 0.465 160 A N 0.021 122.921 122.820 0.133 0.000 1.898 160 A HA -0.085 4.237 4.320 0.002 0.000 0.216 160 A C 2.438 180.202 177.584 0.300 0.000 1.181 160 A CA 1.038 53.207 52.037 0.220 0.000 0.620 160 A CB -0.709 18.325 19.000 0.058 0.000 0.819 160 A HN 0.349 nan 8.150 nan 0.000 0.442 161 I N -0.143 120.536 120.570 0.180 0.000 2.394 161 I HA -0.225 3.947 4.170 0.002 0.000 0.251 161 I C 2.596 178.818 176.117 0.175 0.000 1.136 161 I CA 1.424 62.833 61.300 0.180 0.000 1.425 161 I CB -0.239 37.840 38.000 0.131 0.000 1.079 161 I HN 0.444 nan 8.210 nan 0.000 0.425 162 R N 0.423 120.995 120.500 0.121 0.000 2.285 162 R HA -0.195 4.147 4.340 0.002 0.000 0.213 162 R C 1.663 177.984 176.300 0.035 0.000 1.068 162 R CA 1.404 57.525 56.100 0.035 0.000 1.004 162 R CB -0.426 29.844 30.300 -0.050 0.000 0.873 162 R HN 0.318 nan 8.270 nan 0.000 0.467 163 Y N 0.315 120.725 120.300 0.183 0.000 2.420 163 Y HA -0.058 4.493 4.550 0.002 0.000 0.292 163 Y C 2.025 178.163 175.900 0.397 0.000 1.119 163 Y CA 0.917 59.192 58.100 0.293 0.000 1.229 163 Y CB 0.186 38.886 38.460 0.401 0.000 1.026 163 Y HN 0.100 nan 8.280 nan 0.000 0.554 164 L N -0.634 120.842 121.223 0.421 0.000 2.168 164 L HA 0.125 4.467 4.340 0.002 0.000 0.203 164 L C 0.424 177.342 176.870 0.081 0.000 1.078 164 L CA 1.455 56.340 54.840 0.075 0.000 0.780 164 L CB 0.343 42.230 42.059 -0.287 0.000 0.939 164 L HN -0.148 nan 8.230 nan 0.000 0.451 165 E N -0.609 119.646 120.200 0.091 0.000 2.518 165 E HA 0.258 4.609 4.350 0.002 0.000 0.240 165 E C -2.112 174.497 176.600 0.015 0.000 0.996 165 E CA -2.182 54.258 56.400 0.066 0.000 0.768 165 E CB 1.352 31.100 29.700 0.080 0.000 1.329 165 E HN 0.099 nan 8.360 nan 0.000 0.408 166 P HA -0.121 nan 4.420 nan 0.000 0.218 166 P C 0.568 177.666 177.300 -0.336 0.000 1.146 166 P CA 1.159 64.112 63.100 -0.246 0.000 0.813 166 P CB 0.197 31.678 31.700 -0.366 0.000 0.778 167 H N -1.991 117.079 119.070 -0.000 0.000 2.520 167 H HA 0.140 4.698 4.556 0.002 0.000 0.284 167 H C 1.732 177.047 175.328 -0.023 0.000 1.037 167 H CA 0.235 56.271 56.048 -0.021 0.000 1.168 167 H CB -0.657 29.075 29.762 -0.050 0.000 1.497 167 H HN 0.320 nan 8.280 nan 0.000 0.547 168 C N -0.267 119.086 119.300 0.088 0.000 2.419 168 C HA 0.011 4.473 4.460 0.002 0.000 0.281 168 C C 2.098 177.217 174.990 0.215 0.000 1.336 168 C CA 0.116 59.204 59.018 0.117 0.000 1.770 168 C CB -1.407 26.389 27.740 0.093 0.000 1.929 168 C HN 0.406 nan 8.230 nan 0.000 0.509 169 L N 0.492 121.825 121.223 0.183 0.000 2.616 169 L HA 0.135 4.477 4.340 0.002 0.000 0.229 169 L C 1.912 178.909 176.870 0.211 0.000 1.110 169 L CA 0.313 55.322 54.840 0.280 0.000 0.884 169 L CB -0.563 41.605 42.059 0.182 0.000 1.115 169 L HN 0.162 nan 8.230 nan 0.000 0.481 170 D N 0.492 120.958 120.400 0.110 0.000 2.133 170 D HA -0.230 4.412 4.640 0.002 0.000 0.192 170 D C 1.680 178.032 176.300 0.085 0.000 1.001 170 D CA 1.682 55.734 54.000 0.086 0.000 0.844 170 D CB -0.158 40.681 40.800 0.065 0.000 0.944 170 D HN 0.469 nan 8.370 nan 0.000 0.447 171 H N -2.063 116.829 119.070 -0.297 0.000 2.533 171 H HA 0.118 4.675 4.556 0.002 0.000 0.271 171 H C -0.153 174.642 175.328 -0.888 0.000 1.000 171 H CA -0.318 55.365 56.048 -0.609 0.000 1.149 171 H CB 0.122 29.425 29.762 -0.765 0.000 1.375 171 H HN 0.038 nan 8.280 nan 0.000 0.582 172 F N -0.103 119.938 119.950 0.151 0.000 2.550 172 F HA 0.275 4.804 4.527 0.003 0.000 0.348 172 F C -2.053 173.797 175.800 0.084 0.000 1.219 172 F CA -2.837 55.224 58.000 0.101 0.000 1.203 172 F CB 1.311 40.367 39.000 0.094 0.000 1.436 172 F HN -0.093 nan 8.300 nan 0.000 0.541 173 P HA -0.201 nan 4.420 nan 0.000 0.216 173 P C 1.177 178.557 177.300 0.133 0.000 1.150 173 P CA 1.790 64.961 63.100 0.119 0.000 0.843 173 P CB 0.071 31.811 31.700 0.067 0.000 0.787 174 N N -0.544 118.242 118.700 0.144 0.000 2.244 174 N HA -0.098 4.644 4.740 0.002 0.000 0.183 174 N C 1.695 177.302 175.510 0.161 0.000 1.016 174 N CA 0.645 53.769 53.050 0.123 0.000 0.866 174 N CB -0.974 37.568 38.487 0.092 0.000 0.980 174 N HN 0.117 nan 8.380 nan 0.000 0.430 175 L N 0.297 121.631 121.223 0.185 0.000 2.156 175 L HA -0.090 4.251 4.340 0.002 0.000 0.208 175 L C 2.590 179.614 176.870 0.256 0.000 1.095 175 L CA 1.073 56.028 54.840 0.192 0.000 0.770 175 L CB -0.417 41.732 42.059 0.149 0.000 0.914 175 L HN 0.309 nan 8.230 nan 0.000 0.439 176 Q N -0.336 119.585 119.800 0.202 0.000 2.079 176 Q HA -0.250 4.091 4.340 0.002 0.000 0.200 176 Q C 2.247 178.337 176.000 0.149 0.000 0.974 176 Q CA 1.504 57.404 55.803 0.162 0.000 0.840 176 Q CB -0.046 28.767 28.738 0.125 0.000 0.898 176 Q HN 0.489 nan 8.270 nan 0.000 0.430 177 Q N -0.349 119.534 119.800 0.139 0.000 2.119 177 Q HA -0.160 4.181 4.340 0.002 0.000 0.201 177 Q C 1.706 177.773 176.000 0.112 0.000 0.972 177 Q CA 1.242 57.104 55.803 0.098 0.000 0.847 177 Q CB -0.147 28.634 28.738 0.071 0.000 0.903 177 Q HN 0.335 nan 8.270 nan 0.000 0.433 178 F N 0.650 120.611 119.950 0.019 0.000 2.095 178 F HA -0.276 4.252 4.527 0.002 0.000 0.298 178 F C 1.811 177.667 175.800 0.093 0.000 1.104 178 F CA 1.315 59.324 58.000 0.014 0.000 1.232 178 F CB -0.078 38.942 39.000 0.033 0.000 0.987 178 F HN 0.036 nan 8.300 nan 0.000 0.475 179 M N 0.059 119.738 119.600 0.132 0.000 2.080 179 M HA -0.196 4.286 4.480 0.002 0.000 0.260 179 M C 2.352 178.698 176.300 0.077 0.000 1.068 179 M CA 1.768 57.159 55.300 0.151 0.000 1.109 179 M CB -1.705 31.021 32.600 0.212 0.000 1.342 179 M HN 0.157 nan 8.290 nan 0.000 0.405 180 S N -0.089 115.641 115.700 0.050 0.000 2.368 180 S HA -0.134 4.337 4.470 0.002 0.000 0.225 180 S C 1.954 176.534 174.600 -0.032 0.000 1.030 180 S CA 1.313 59.526 58.200 0.021 0.000 0.999 180 S CB -0.370 62.846 63.200 0.027 0.000 0.844 180 S HN 0.392 nan 8.310 nan 0.000 0.459 181 R N 0.964 121.422 120.500 -0.070 0.000 2.083 181 R HA -0.083 4.259 4.340 0.002 0.000 0.237 181 R C 1.997 178.240 176.300 -0.094 0.000 1.137 181 R CA 1.465 57.512 56.100 -0.088 0.000 0.951 181 R CB -0.345 29.860 30.300 -0.159 0.000 0.851 181 R HN 0.271 nan 8.270 nan 0.000 0.434 182 I N 1.144 121.581 120.570 -0.223 0.000 2.179 182 I HA -0.217 3.954 4.170 0.002 0.000 0.242 182 I C 1.795 177.783 176.117 -0.215 0.000 1.088 182 I CA 1.620 62.751 61.300 -0.281 0.000 1.357 182 I CB -1.085 36.551 38.000 -0.606 0.000 1.051 182 I HN 0.323 nan 8.210 nan 0.000 0.409 183 E N 0.646 120.732 120.200 -0.190 0.000 2.338 183 E HA -0.065 4.286 4.350 0.002 0.000 0.197 183 E C 1.949 178.515 176.600 -0.057 0.000 1.007 183 E CA 0.858 57.188 56.400 -0.117 0.000 0.849 183 E CB -0.017 29.666 29.700 -0.027 0.000 0.774 183 E HN 0.452 nan 8.360 nan 0.000 0.506 184 A N 0.595 123.393 122.820 -0.036 0.000 2.238 184 A HA 0.124 4.446 4.320 0.002 0.000 0.210 184 A C 0.816 178.412 177.584 0.019 0.000 1.179 184 A CA -0.204 51.829 52.037 -0.006 0.000 0.827 184 A CB 0.002 19.003 19.000 0.001 0.000 0.856 184 A HN 0.073 nan 8.150 nan 0.000 0.488 185 L N 0.558 121.799 121.223 0.031 0.000 2.513 185 L HA 0.085 4.426 4.340 0.002 0.000 0.272 185 L C -1.359 175.555 176.870 0.073 0.000 1.187 185 L CA -1.370 53.522 54.840 0.086 0.000 0.895 185 L CB 0.645 42.786 42.059 0.137 0.000 1.147 185 L HN 0.106 nan 8.230 nan 0.000 0.483 186 P HA -0.237 nan 4.420 nan 0.000 0.216 186 P C 1.535 178.860 177.300 0.041 0.000 1.157 186 P CA 1.713 64.838 63.100 0.043 0.000 0.880 186 P CB 0.136 31.857 31.700 0.034 0.000 0.791 187 S N -1.602 114.134 115.700 0.060 0.000 2.402 187 S HA -0.092 4.379 4.470 0.002 0.000 0.229 187 S C 1.907 176.547 174.600 0.068 0.000 1.021 187 S CA 0.960 59.186 58.200 0.045 0.000 0.974 187 S CB -1.223 61.984 63.200 0.012 0.000 0.800 187 S HN -0.069 nan 8.310 nan 0.000 0.484 188 I N 2.584 123.200 120.570 0.076 0.000 2.233 188 I HA -0.001 4.171 4.170 0.002 0.000 0.243 188 I C 2.602 178.722 176.117 0.004 0.000 1.093 188 I CA 1.352 62.682 61.300 0.050 0.000 1.380 188 I CB -1.272 36.733 38.000 0.008 0.000 1.067 188 I HN 0.359 nan 8.210 nan 0.000 0.413 189 K N 1.713 122.102 120.400 -0.017 0.000 2.044 189 K HA -0.172 4.149 4.320 0.002 0.000 0.210 189 K C 2.147 178.712 176.600 -0.057 0.000 1.049 189 K CA 2.001 58.256 56.287 -0.054 0.000 0.927 189 K CB -0.186 32.297 32.500 -0.027 0.000 0.713 189 K HN 0.221 nan 8.250 nan 0.000 0.443 190 A N -0.163 122.654 122.820 -0.006 0.000 1.930 190 A HA -0.156 4.165 4.320 0.002 0.000 0.217 190 A C 2.131 179.732 177.584 0.028 0.000 1.175 190 A CA 1.439 53.480 52.037 0.007 0.000 0.627 190 A CB -0.919 18.099 19.000 0.029 0.000 0.815 190 A HN 0.620 nan 8.150 nan 0.000 0.443 191 Y N 0.132 120.384 120.300 -0.080 0.000 2.200 191 Y HA -0.087 4.465 4.550 0.002 0.000 0.290 191 Y C 2.128 177.930 175.900 -0.164 0.000 1.137 191 Y CA 1.813 59.877 58.100 -0.060 0.000 1.163 191 Y CB -0.352 38.092 38.460 -0.028 0.000 0.988 191 Y HN 0.259 nan 8.280 nan 0.000 0.518 192 M N -0.236 119.046 119.600 -0.529 0.000 2.460 192 M HA -0.135 4.347 4.480 0.002 0.000 0.263 192 M C 1.223 177.180 176.300 -0.571 0.000 1.071 192 M CA 1.469 56.120 55.300 -1.081 0.000 1.096 192 M CB -0.101 31.962 32.600 -0.895 0.000 1.408 192 M HN 0.315 nan 8.290 nan 0.000 0.463 193 E N -0.253 119.780 120.200 -0.277 0.000 2.474 193 E HA 0.025 4.377 4.350 0.002 0.000 0.195 193 E C 0.776 177.333 176.600 -0.072 0.000 1.039 193 E CA -0.176 56.145 56.400 -0.133 0.000 0.881 193 E CB 0.519 30.170 29.700 -0.081 0.000 0.970 193 E HN 0.367 nan 8.360 nan 0.000 0.486 194 S N 0.700 116.352 115.700 -0.080 0.000 2.686 194 S HA 0.087 4.559 4.470 0.002 0.000 0.270 194 S C 0.839 175.449 174.600 0.016 0.000 1.194 194 S CA -0.658 57.536 58.200 -0.010 0.000 0.990 194 S CB 0.617 63.841 63.200 0.040 0.000 1.029 194 S HN 0.257 nan 8.310 nan 0.000 0.560 195 N N -0.335 118.388 118.700 0.037 0.000 2.270 195 N HA 0.079 4.821 4.740 0.002 0.000 0.198 195 N C 1.035 176.582 175.510 0.062 0.000 1.117 195 N CA -0.357 52.721 53.050 0.047 0.000 0.845 195 N CB 0.073 38.581 38.487 0.035 0.000 0.980 195 N HN 0.498 nan 8.380 nan 0.000 0.486 196 R N -0.210 120.341 120.500 0.084 0.000 2.223 196 R HA 0.117 4.459 4.340 0.002 0.000 0.198 196 R C -0.113 176.263 176.300 0.127 0.000 0.984 196 R CA -0.156 56.029 56.100 0.141 0.000 1.018 196 R CB 0.013 30.468 30.300 0.258 0.000 0.945 196 R HN 0.099 nan 8.270 nan 0.000 0.479 197 F N 1.893 121.701 119.950 -0.236 0.000 2.543 197 F HA 0.139 4.668 4.527 0.003 0.000 0.375 197 F C 0.167 175.902 175.800 -0.109 0.000 1.075 197 F CA -0.348 57.424 58.000 -0.381 0.000 1.225 197 F CB 0.356 39.049 39.000 -0.511 0.000 1.099 197 F HN -0.151 nan 8.300 nan 0.000 0.561 198 I N 7.919 128.091 120.570 -0.664 0.000 2.306 198 I HA 0.151 4.322 4.170 0.002 0.000 0.288 198 I C 0.860 176.480 176.117 -0.828 0.000 1.036 198 I CA -0.263 60.745 61.300 -0.486 0.000 1.221 198 I CB 1.367 39.224 38.000 -0.239 0.000 1.385 198 I HN 0.698 nan 8.210 nan 0.000 0.472 199 K N 6.279 126.374 120.400 -0.508 0.000 2.262 199 K HA 0.063 4.385 4.320 0.002 0.000 0.200 199 K C -0.054 176.557 176.600 0.018 0.000 1.049 199 K CA 0.551 56.685 56.287 -0.255 0.000 0.979 199 K CB 0.715 33.266 32.500 0.085 0.000 0.773 199 K HN 0.585 nan 8.250 nan 0.000 0.474 200 W N 1.003 122.156 121.300 -0.244 0.000 3.213 200 W HA 0.300 4.962 4.660 0.003 0.000 0.318 200 W C -2.922 173.465 176.519 -0.220 0.000 1.248 200 W CA -1.694 55.499 57.345 -0.253 0.000 1.187 200 W CB 1.551 30.889 29.460 -0.203 0.000 1.403 200 W HN -0.201 nan 8.180 nan 0.000 0.556 201 P HA 0.248 nan 4.420 nan 0.000 0.278 201 P C 0.587 177.144 177.300 -1.239 0.000 1.266 201 P CA -0.203 61.940 63.100 -1.595 0.000 0.807 201 P CB 1.733 32.704 31.700 -1.215 0.000 1.094 202 L N -0.725 119.584 121.223 -1.524 0.000 2.084 202 L HA 0.040 4.381 4.340 0.002 0.000 0.202 202 L C 1.345 177.837 176.870 -0.629 0.000 1.074 202 L CA 1.132 55.420 54.840 -0.920 0.000 0.757 202 L CB -0.573 40.932 42.059 -0.922 0.000 0.918 202 L HN 0.376 nan 8.230 nan 0.000 0.444 203 N N -0.308 117.978 118.700 -0.690 0.000 2.725 203 N HA 0.257 4.999 4.740 0.002 0.000 0.312 203 N C -0.009 175.238 175.510 -0.437 0.000 1.295 203 N CA -0.136 52.653 53.050 -0.434 0.000 0.914 203 N CB 0.178 38.299 38.487 -0.611 0.000 1.177 203 N HN -0.012 nan 8.380 nan 0.000 0.601 204 G N -0.555 108.199 108.800 -0.077 0.000 2.554 204 G HA2 -0.027 3.934 3.960 0.002 0.000 0.238 204 G HA3 -0.027 3.934 3.960 0.002 0.000 0.238 204 G C 0.784 175.506 174.900 -0.296 0.000 1.259 204 G CA -0.440 44.489 45.100 -0.284 0.000 0.843 204 G HN 0.543 nan 8.290 nan 0.000 0.582 205 W N -0.243 120.890 121.300 -0.278 0.000 2.341 205 W HA -0.098 4.563 4.660 0.002 0.000 0.283 205 W C 1.346 177.578 176.519 -0.478 0.000 1.215 205 W CA 0.984 58.090 57.345 -0.399 0.000 1.211 205 W CB -0.219 28.942 29.460 -0.497 0.000 1.131 205 W HN 0.702 nan 8.180 nan 0.000 0.552 206 H N -0.871 118.288 119.070 0.149 0.000 2.568 206 H HA 0.413 4.970 4.556 0.003 0.000 0.302 206 H C 0.760 176.143 175.328 0.092 0.000 1.065 206 H CA -0.083 56.022 56.048 0.094 0.000 1.140 206 H CB -0.277 29.524 29.762 0.066 0.000 1.474 206 H HN -0.149 nan 8.280 nan 0.000 0.545 207 A N 0.473 123.335 122.820 0.069 0.000 2.340 207 A HA 0.116 4.438 4.320 0.002 0.000 0.268 207 A C 1.115 178.603 177.584 -0.158 0.000 1.100 207 A CA -0.648 51.342 52.037 -0.078 0.000 0.803 207 A CB 0.762 19.471 19.000 -0.485 0.000 1.043 207 A HN 0.307 nan 8.150 nan 0.000 0.488 208 Q N -0.034 119.656 119.800 -0.185 0.000 2.226 208 Q HA -0.038 4.304 4.340 0.002 0.000 0.204 208 Q C -0.295 175.463 176.000 -0.404 0.000 0.975 208 Q CA 1.288 56.968 55.803 -0.206 0.000 0.866 208 Q CB -0.217 28.442 28.738 -0.132 0.000 0.915 208 Q HN 0.658 nan 8.270 nan 0.000 0.440 209 F N -0.987 118.505 119.950 -0.764 0.000 2.578 209 F HA 0.508 5.036 4.527 0.002 0.000 0.311 209 F C 0.719 176.229 175.800 -0.483 0.000 1.094 209 F CA -0.009 57.567 58.000 -0.708 0.000 0.923 209 F CB 1.878 40.167 39.000 -1.185 0.000 1.230 209 F HN 0.213 nan 8.300 nan 0.000 0.450 210 G N 2.920 110.888 108.800 -1.387 0.000 2.153 210 G HA2 -0.200 3.761 3.960 0.002 0.000 0.252 210 G HA3 -0.200 3.761 3.960 0.002 0.000 0.252 210 G C 0.644 174.996 174.900 -0.914 0.000 0.994 210 G CA 0.372 44.750 45.100 -1.203 0.000 0.698 210 G HN 1.665 nan 8.290 nan 0.000 0.521 211 G N -0.472 108.023 108.800 -0.508 0.000 3.735 211 G HA2 0.609 4.570 3.960 0.002 0.000 0.283 211 G HA3 0.609 4.570 3.960 0.002 0.000 0.283 211 G C 0.910 175.756 174.900 -0.090 0.000 1.007 211 G CA 0.893 45.765 45.100 -0.380 0.000 0.821 211 G HN 0.980 nan 8.290 nan 0.000 0.505 212 G N 0.066 108.973 108.800 0.177 0.000 2.468 212 G HA2 0.280 4.241 3.960 0.002 0.000 0.264 212 G HA3 0.280 4.241 3.960 0.002 0.000 0.264 212 G C 0.255 175.363 174.900 0.346 0.000 1.460 212 G CA 0.043 45.291 45.100 0.248 0.000 1.060 212 G HN 0.023 nan 8.290 nan 0.000 0.543 213 D N -0.839 119.696 120.400 0.225 0.000 2.423 213 D HA 0.424 5.065 4.640 0.002 0.000 0.208 213 D C 0.797 177.180 176.300 0.138 0.000 1.068 213 D CA 0.703 54.830 54.000 0.211 0.000 0.860 213 D CB 0.885 41.738 40.800 0.089 0.000 0.992 213 D HN 0.492 nan 8.370 nan 0.000 0.504 214 A N 0.356 123.115 122.820 -0.101 0.000 2.587 214 A HA 0.627 4.948 4.320 0.002 0.000 0.293 214 A C -2.740 174.175 177.584 -1.115 0.000 1.087 214 A CA -1.242 50.497 52.037 -0.496 0.000 0.692 214 A CB 1.114 19.957 19.000 -0.263 0.000 1.291 214 A HN -0.228 nan 8.150 nan 0.000 0.407 215 P HA 0.293 nan 4.420 nan 0.000 0.268 215 P C -2.142 174.735 177.300 -0.706 0.000 1.208 215 P CA -0.250 61.872 63.100 -1.630 0.000 0.777 215 P CB -0.182 30.980 31.700 -0.898 0.000 0.875 216 P HA 0.000 nan 4.420 nan 0.000 0.216 216 P CA 0.000 63.011 63.100 -0.147 0.000 0.800 216 P CB 0.000 31.694 31.700 -0.010 0.000 0.726