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 1yc2_1_E DATA FIRST_RESID 1 DATA SEQUENCE MEDEIRKAAE ILAKSKHAVV FTGAGISAES GIPTFRGEDG LWRKYDPEEV DATA SEQUENCE ASISGFKRNP RAFWEFSMEM KDKLFAEPNP AHYAIAELER MGIVKAVITQ DATA SEQUENCE NIDMLHQRAG SRRVLELHGS MDKLDCLDCH ETYDWSEFVE DFNKGEIPRC DATA SEQUENCE RKCGSYYVKP RVVLFGEPLP QRTLFEAIEE AKHCDAFMVV GSSLVVYPAA DATA SEQUENCE ELPYIAKKAG AKMIIVNAEP TMADPIFDVK IIGKAGEVLP KIVEEVKRLR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 E N 1.737 121.935 120.200 -0.002 0.000 2.005 2 E HA -0.195 4.143 4.350 -0.021 0.000 0.198 2 E C 1.693 178.293 176.600 0.000 0.000 1.010 2 E CA 2.661 59.061 56.400 -0.001 0.000 0.825 2 E CB -0.358 29.342 29.700 0.000 0.000 0.769 2 E HN 0.724 nan 8.360 nan 0.000 0.456 3 D N -0.169 120.232 120.400 0.002 0.000 2.116 3 D HA -0.188 4.439 4.640 -0.021 0.000 0.193 3 D C 1.910 178.213 176.300 0.004 0.000 0.998 3 D CA 1.619 55.621 54.000 0.004 0.000 0.836 3 D CB -0.155 40.648 40.800 0.005 0.000 0.951 3 D HN 0.224 nan 8.370 nan 0.000 0.449 4 E N 0.812 121.014 120.200 0.002 0.000 2.038 4 E HA -0.133 4.204 4.350 -0.021 0.000 0.195 4 E C 2.310 178.911 176.600 0.001 0.000 1.000 4 E CA 0.567 56.969 56.400 0.002 0.000 0.803 4 E CB -0.344 29.354 29.700 -0.004 0.000 0.750 4 E HN 0.372 nan 8.360 nan 0.000 0.448 5 I N 0.118 120.686 120.570 -0.003 0.000 2.361 5 I HA -0.315 3.842 4.170 -0.021 0.000 0.251 5 I C 2.808 178.925 176.117 0.001 0.000 1.133 5 I CA 1.414 62.712 61.300 -0.003 0.000 1.413 5 I CB -0.503 37.494 38.000 -0.005 0.000 1.073 5 I HN 0.118 nan 8.210 nan 0.000 0.424 6 R N 1.400 121.902 120.500 0.002 0.000 2.070 6 R HA -0.186 4.141 4.340 -0.021 0.000 0.233 6 R C 2.564 178.869 176.300 0.007 0.000 1.137 6 R CA 2.310 58.413 56.100 0.004 0.000 0.945 6 R CB -1.694 28.609 30.300 0.004 0.000 0.845 6 R HN 0.458 nan 8.270 nan 0.000 0.430 7 K N 0.383 120.788 120.400 0.009 0.000 2.032 7 K HA 0.184 4.491 4.320 -0.021 0.000 0.209 7 K C 2.692 179.301 176.600 0.016 0.000 1.048 7 K CA 2.102 58.397 56.287 0.013 0.000 0.927 7 K CB -1.278 31.232 32.500 0.016 0.000 0.712 7 K HN 0.898 nan 8.250 nan 0.000 0.441 8 A N 0.844 123.672 122.820 0.014 0.000 1.933 8 A HA 0.276 4.583 4.320 -0.021 0.000 0.218 8 A C 2.774 180.365 177.584 0.011 0.000 1.175 8 A CA 2.022 54.068 52.037 0.015 0.000 0.628 8 A CB -0.757 18.247 19.000 0.008 0.000 0.814 8 A HN 0.936 nan 8.150 nan 0.000 0.444 9 A N -0.130 122.694 122.820 0.007 0.000 1.930 9 A HA -0.145 4.162 4.320 -0.021 0.000 0.217 9 A C 1.893 179.482 177.584 0.008 0.000 1.175 9 A CA 1.550 53.590 52.037 0.005 0.000 0.627 9 A CB -0.445 18.557 19.000 0.003 0.000 0.815 9 A HN 0.632 nan 8.150 nan 0.000 0.443 10 E N -0.424 119.782 120.200 0.010 0.000 2.208 10 E HA -0.049 4.288 4.350 -0.021 0.000 0.193 10 E C 1.775 178.384 176.600 0.014 0.000 0.988 10 E CA 0.755 57.161 56.400 0.011 0.000 0.828 10 E CB -0.174 29.533 29.700 0.011 0.000 0.763 10 E HN 0.703 nan 8.360 nan 0.000 0.478 11 I N 0.845 121.425 120.570 0.018 0.000 2.193 11 I HA -0.236 3.921 4.170 -0.021 0.000 0.240 11 I C 2.289 178.420 176.117 0.022 0.000 1.084 11 I CA 0.934 62.248 61.300 0.023 0.000 1.365 11 I CB -0.188 37.831 38.000 0.031 0.000 1.064 11 I HN 0.099 nan 8.210 nan 0.000 0.410 12 L N 0.738 121.972 121.223 0.018 0.000 2.265 12 L HA -0.181 4.146 4.340 -0.021 0.000 0.215 12 L C 2.780 179.656 176.870 0.011 0.000 1.117 12 L CA 0.955 55.803 54.840 0.013 0.000 0.782 12 L CB -0.633 41.428 42.059 0.005 0.000 0.914 12 L HN 0.263 nan 8.230 nan 0.000 0.441 13 A N 0.478 123.305 122.820 0.011 0.000 1.930 13 A HA -0.178 4.130 4.320 -0.021 0.000 0.217 13 A C 2.383 179.974 177.584 0.012 0.000 1.175 13 A CA 2.014 54.056 52.037 0.009 0.000 0.627 13 A CB -0.500 18.505 19.000 0.008 0.000 0.815 13 A HN 0.346 nan 8.150 nan 0.000 0.443 14 K N -0.347 120.062 120.400 0.015 0.000 2.446 14 K HA 0.647 4.955 4.320 -0.021 0.000 0.203 14 K C 0.570 177.183 176.600 0.023 0.000 1.027 14 K CA 0.821 57.118 56.287 0.017 0.000 1.166 14 K CB -1.319 31.190 32.500 0.016 0.000 0.869 14 K HN 0.874 nan 8.250 nan 0.000 0.504 15 S N -0.128 115.587 115.700 0.024 0.000 2.578 15 S HA 0.605 5.062 4.470 -0.021 0.000 0.283 15 S C 1.268 175.890 174.600 0.035 0.000 1.195 15 S CA 0.073 58.294 58.200 0.035 0.000 1.050 15 S CB 1.105 64.326 63.200 0.035 0.000 1.012 15 S HN 0.605 nan 8.310 nan 0.000 0.511 16 K N 0.522 120.957 120.400 0.057 0.000 2.403 16 K HA 0.210 4.518 4.320 -0.021 0.000 0.199 16 K C 0.623 177.278 176.600 0.091 0.000 1.199 16 K CA 0.799 57.123 56.287 0.063 0.000 0.924 16 K CB 0.004 32.545 32.500 0.068 0.000 1.137 16 K HN 0.835 nan 8.250 nan 0.000 0.510 17 H N 0.622 119.707 119.070 0.024 0.000 2.380 17 H HA 0.679 5.222 4.556 -0.021 0.000 0.231 17 H C -1.217 174.134 175.328 0.039 0.000 1.415 17 H CA -0.356 55.711 56.048 0.031 0.000 1.433 17 H CB 0.074 29.860 29.762 0.042 0.000 1.544 17 H HN 0.437 nan 8.280 nan 0.000 0.503 18 A N 2.878 125.704 122.820 0.010 0.000 2.316 18 A HA 0.588 4.896 4.320 -0.021 0.000 0.284 18 A C -0.438 177.128 177.584 -0.030 0.000 1.115 18 A CA -0.463 51.592 52.037 0.029 0.000 0.812 18 A CB 1.046 20.044 19.000 -0.003 0.000 1.064 18 A HN 0.301 nan 8.150 nan 0.000 0.489 19 V N 2.130 122.043 119.914 -0.002 0.000 2.735 19 V HA 0.479 4.587 4.120 -0.021 0.000 0.310 19 V C -0.549 175.359 176.094 -0.310 0.000 1.061 19 V CA -0.499 61.744 62.300 -0.094 0.000 0.913 19 V CB 1.948 33.818 31.823 0.079 0.000 1.005 19 V HN 0.674 nan 8.190 nan 0.000 0.428 20 V N 4.386 124.123 119.914 -0.294 0.000 2.417 20 V HA 0.475 4.582 4.120 -0.021 0.000 0.291 20 V C -0.799 175.116 176.094 -0.300 0.000 1.024 20 V CA -0.527 61.583 62.300 -0.317 0.000 0.861 20 V CB 1.544 33.234 31.823 -0.223 0.000 0.985 20 V HN 0.716 nan 8.190 nan 0.000 0.436 21 F N 5.007 124.657 119.950 -0.499 0.000 2.375 21 F HA 0.669 5.183 4.527 -0.023 0.000 0.361 21 F C 0.444 176.144 175.800 -0.167 0.000 1.117 21 F CA -0.158 57.657 58.000 -0.308 0.000 1.037 21 F CB 1.364 40.200 39.000 -0.273 0.000 1.192 21 F HN 0.617 nan 8.300 nan 0.000 0.452 22 T N 2.332 116.610 114.554 -0.459 0.000 2.918 22 T HA 0.885 5.222 4.350 -0.021 0.000 0.286 22 T C -0.019 174.459 174.700 -0.371 0.000 1.026 22 T CA -0.541 61.390 62.100 -0.281 0.000 1.031 22 T CB 1.628 70.473 68.868 -0.039 0.000 1.046 22 T HN 0.788 nan 8.240 nan 0.000 0.479 23 G N -0.313 108.381 108.800 -0.178 0.000 2.932 23 G HA2 0.608 4.555 3.960 -0.021 0.000 0.283 23 G HA3 0.608 4.555 3.960 -0.021 0.000 0.283 23 G C 0.994 175.873 174.900 -0.034 0.000 1.336 23 G CA -0.543 44.493 45.100 -0.107 0.000 1.056 23 G HN 1.048 nan 8.290 nan 0.000 0.522 24 A N -0.808 122.041 122.820 0.047 0.000 2.084 24 A HA 0.051 4.359 4.320 -0.021 0.000 0.221 24 A C 2.450 180.013 177.584 -0.035 0.000 1.161 24 A CA 2.387 54.446 52.037 0.037 0.000 0.653 24 A CB -0.855 18.212 19.000 0.112 0.000 0.802 24 A HN 1.206 nan 8.150 nan 0.000 0.457 25 G N -0.478 108.305 108.800 -0.027 0.000 2.470 25 G HA2 -0.157 3.790 3.960 -0.021 0.000 0.220 25 G HA3 -0.157 3.790 3.960 -0.021 0.000 0.220 25 G C 1.386 176.238 174.900 -0.080 0.000 1.121 25 G CA 0.878 45.949 45.100 -0.048 0.000 0.766 25 G HN 0.552 nan 8.290 nan 0.000 0.553 26 I N 0.250 120.755 120.570 -0.108 0.000 3.291 26 I HA 0.030 4.187 4.170 -0.021 0.000 0.279 26 I C 1.501 177.484 176.117 -0.224 0.000 1.294 26 I CA 0.495 61.675 61.300 -0.199 0.000 1.428 26 I CB 0.331 38.181 38.000 -0.249 0.000 1.070 26 I HN 0.056 nan 8.210 nan 0.000 0.478 27 S N -0.035 115.614 115.700 -0.084 0.000 2.603 27 S HA 0.314 4.771 4.470 -0.021 0.000 0.232 27 S C 1.721 176.305 174.600 -0.027 0.000 1.016 27 S CA 0.354 58.568 58.200 0.023 0.000 0.976 27 S CB 0.716 63.929 63.200 0.021 0.000 0.921 27 S HN 0.476 nan 8.310 nan 0.000 0.516 28 A N 2.009 124.795 122.820 -0.057 0.000 2.019 28 A HA -0.094 4.213 4.320 -0.021 0.000 0.219 28 A C 1.673 179.231 177.584 -0.043 0.000 1.164 28 A CA 1.154 53.153 52.037 -0.063 0.000 0.644 28 A CB -0.282 18.681 19.000 -0.063 0.000 0.805 28 A HN 0.516 nan 8.150 nan 0.000 0.449 29 E N -0.302 119.882 120.200 -0.027 0.000 2.489 29 E HA 0.081 4.419 4.350 -0.021 0.000 0.193 29 E C 0.802 177.402 176.600 0.000 0.000 1.057 29 E CA 0.233 56.625 56.400 -0.013 0.000 0.866 29 E CB 0.161 29.855 29.700 -0.010 0.000 0.916 29 E HN 0.454 nan 8.360 nan 0.000 0.500 30 S N -0.615 115.084 115.700 -0.002 0.000 2.557 30 S HA 0.202 4.660 4.470 -0.021 0.000 0.223 30 S C 1.230 175.805 174.600 -0.040 0.000 0.969 30 S CA 0.424 58.613 58.200 -0.018 0.000 0.927 30 S CB 0.957 64.134 63.200 -0.039 0.000 0.806 30 S HN 0.515 nan 8.310 nan 0.000 0.489 31 G N 1.725 110.500 108.800 -0.041 0.000 2.279 31 G HA2 -0.211 3.736 3.960 -0.021 0.000 0.223 31 G HA3 -0.211 3.736 3.960 -0.021 0.000 0.223 31 G C 0.124 174.981 174.900 -0.072 0.000 1.015 31 G CA -0.372 44.698 45.100 -0.050 0.000 0.621 31 G HN 0.484 nan 8.290 nan 0.000 0.506 32 I N 4.403 124.920 120.570 -0.088 0.000 2.556 32 I HA 0.274 4.432 4.170 -0.021 0.000 0.284 32 I C -1.221 174.804 176.117 -0.154 0.000 1.114 32 I CA -1.643 59.581 61.300 -0.127 0.000 1.418 32 I CB 0.767 38.686 38.000 -0.134 0.000 1.394 32 I HN 0.053 nan 8.210 nan 0.000 0.552 33 P HA 0.140 nan 4.420 nan 0.000 0.276 33 P C -0.339 176.752 177.300 -0.348 0.000 1.244 33 P CA -0.338 62.634 63.100 -0.213 0.000 0.801 33 P CB 0.866 32.460 31.700 -0.177 0.000 1.006 34 T N -1.524 112.863 114.554 -0.278 0.000 2.824 34 T HA 0.308 4.645 4.350 -0.021 0.000 0.277 34 T C 0.898 175.328 174.700 -0.449 0.000 0.975 34 T CA -0.134 61.778 62.100 -0.314 0.000 0.966 34 T CB 0.132 68.935 68.868 -0.108 0.000 1.054 34 T HN 0.173 nan 8.240 nan 0.000 0.533 35 F N -0.004 119.807 119.950 -0.232 0.000 2.274 35 F HA 0.345 4.860 4.527 -0.020 0.000 0.288 35 F C 2.738 178.430 175.800 -0.180 0.000 1.069 35 F CA 0.194 57.925 58.000 -0.448 0.000 1.343 35 F CB 0.012 38.567 39.000 -0.741 0.000 1.089 35 F HN 0.361 nan 8.300 nan 0.000 0.517 36 R N -0.367 120.225 120.500 0.153 0.000 2.476 36 R HA 0.271 4.598 4.340 -0.021 0.000 0.276 36 R C 1.205 177.578 176.300 0.121 0.000 0.941 36 R CA 0.196 56.407 56.100 0.184 0.000 1.088 36 R CB 0.334 30.770 30.300 0.227 0.000 1.216 36 R HN 0.242 nan 8.270 nan 0.000 0.533 37 G N 1.248 110.092 108.800 0.075 0.000 2.580 37 G HA2 -0.055 3.892 3.960 -0.021 0.000 0.225 37 G HA3 -0.055 3.892 3.960 -0.021 0.000 0.225 37 G C -0.547 174.377 174.900 0.039 0.000 1.521 37 G CA -0.448 44.681 45.100 0.048 0.000 1.068 37 G HN 0.138 nan 8.290 nan 0.000 0.564 38 E N 0.367 120.579 120.200 0.019 0.000 2.376 38 E HA 0.121 4.458 4.350 -0.021 0.000 0.266 38 E C -0.422 176.185 176.600 0.012 0.000 1.009 38 E CA -0.013 56.397 56.400 0.017 0.000 0.902 38 E CB 0.143 29.847 29.700 0.006 0.000 0.972 38 E HN 0.402 nan 8.360 nan 0.000 0.439 39 D N 2.563 122.977 120.400 0.024 0.000 2.751 39 D HA -0.157 4.471 4.640 -0.021 0.000 0.233 39 D C 0.073 176.391 176.300 0.030 0.000 1.149 39 D CA 1.074 55.089 54.000 0.025 0.000 0.682 39 D CB -1.554 39.251 40.800 0.007 0.000 1.068 39 D HN 0.603 nan 8.370 nan 0.000 0.429 40 G N -0.244 108.588 108.800 0.053 0.000 2.484 40 G HA2 0.239 4.186 3.960 -0.021 0.000 0.235 40 G HA3 0.239 4.186 3.960 -0.021 0.000 0.235 40 G C 1.505 176.482 174.900 0.129 0.000 1.282 40 G CA -0.487 44.650 45.100 0.062 0.000 0.857 40 G HN 0.279 nan 8.290 nan 0.000 0.571 41 L N 0.675 121.951 121.223 0.087 0.000 2.093 41 L HA -0.027 4.300 4.340 -0.021 0.000 0.208 41 L C 2.041 179.325 176.870 0.690 0.000 1.085 41 L CA 0.915 55.944 54.840 0.315 0.000 0.755 41 L CB -0.137 41.995 42.059 0.121 0.000 0.904 41 L HN 0.689 nan 8.230 nan 0.000 0.435 42 W N 0.173 121.667 121.300 0.322 0.000 3.392 42 W HA -0.043 4.604 4.660 -0.022 0.000 0.277 42 W C 2.157 178.785 176.519 0.182 0.000 1.323 42 W CA -0.234 57.272 57.345 0.269 0.000 1.616 42 W CB -0.164 29.455 29.460 0.264 0.000 1.056 42 W HN 0.168 nan 8.180 nan 0.000 0.745 43 R N -0.011 120.732 120.500 0.406 0.000 2.350 43 R HA 0.094 4.421 4.340 -0.021 0.000 0.199 43 R C 1.740 178.133 176.300 0.155 0.000 0.876 43 R CA 1.009 57.244 56.100 0.224 0.000 1.062 43 R CB -0.662 29.737 30.300 0.165 0.000 1.263 43 R HN 0.120 nan 8.270 nan 0.000 0.641 44 K N -0.473 120.022 120.400 0.159 0.000 2.262 44 K HA 0.335 4.642 4.320 -0.021 0.000 0.200 44 K C 0.234 176.743 176.600 -0.151 0.000 1.049 44 K CA 0.869 57.123 56.287 -0.056 0.000 0.979 44 K CB -0.073 32.324 32.500 -0.172 0.000 0.773 44 K HN 0.584 nan 8.250 nan 0.000 0.474 45 Y N -0.193 120.295 120.300 0.314 0.000 2.524 45 Y HA 0.421 4.959 4.550 -0.021 0.000 0.344 45 Y C -0.559 175.417 175.900 0.127 0.000 1.012 45 Y CA -2.022 56.248 58.100 0.283 0.000 1.068 45 Y CB 1.920 40.672 38.460 0.486 0.000 1.249 45 Y HN 0.109 nan 8.280 nan 0.000 0.468 46 D N 4.358 124.852 120.400 0.156 0.000 2.380 46 D HA 0.177 4.805 4.640 -0.021 0.000 0.230 46 D C -1.686 174.446 176.300 -0.279 0.000 1.154 46 D CA -2.553 51.411 54.000 -0.060 0.000 0.859 46 D CB 1.361 42.143 40.800 -0.029 0.000 1.045 46 D HN 0.218 nan 8.370 nan 0.000 0.495 47 P HA -0.197 nan 4.420 nan 0.000 0.217 47 P C 1.036 178.104 177.300 -0.386 0.000 1.148 47 P CA 1.400 63.933 63.100 -0.945 0.000 0.828 47 P CB 0.196 31.058 31.700 -1.397 0.000 0.783 48 E N -0.012 120.011 120.200 -0.295 0.000 2.338 48 E HA -0.109 4.228 4.350 -0.021 0.000 0.197 48 E C 1.880 178.424 176.600 -0.092 0.000 1.007 48 E CA 1.751 58.046 56.400 -0.174 0.000 0.849 48 E CB -1.299 28.297 29.700 -0.173 0.000 0.774 48 E HN 0.561 nan 8.360 nan 0.000 0.506 49 E N -0.491 119.655 120.200 -0.092 0.000 2.290 49 E HA 0.297 4.635 4.350 -0.021 0.000 0.199 49 E C 2.238 178.838 176.600 0.001 0.000 0.912 49 E CA 1.037 57.423 56.400 -0.023 0.000 0.924 49 E CB -0.089 29.611 29.700 -0.000 0.000 0.901 49 E HN 0.899 nan 8.360 nan 0.000 0.487 50 V N -3.968 115.902 119.914 -0.073 0.000 3.644 50 V HA 0.747 4.854 4.120 -0.021 0.000 0.267 50 V C 1.719 177.769 176.094 -0.073 0.000 1.277 50 V CA 0.905 63.154 62.300 -0.085 0.000 1.096 50 V CB 0.701 32.347 31.823 -0.296 0.000 0.828 50 V HN 0.696 nan 8.190 nan 0.000 0.446 51 A N 0.751 123.501 122.820 -0.117 0.000 2.610 51 A HA 0.722 5.029 4.320 -0.021 0.000 0.290 51 A C 0.508 178.085 177.584 -0.012 0.000 1.001 51 A CA 0.442 52.454 52.037 -0.041 0.000 1.004 51 A CB -0.098 18.886 19.000 -0.027 0.000 1.220 51 A HN 0.794 nan 8.150 nan 0.000 0.507 52 S N -1.125 114.579 115.700 0.008 0.000 2.548 52 S HA 0.565 5.022 4.470 -0.021 0.000 0.286 52 S C 0.588 175.192 174.600 0.007 0.000 1.098 52 S CA -0.468 57.755 58.200 0.039 0.000 0.930 52 S CB 1.263 64.498 63.200 0.059 0.000 1.070 52 S HN 0.410 nan 8.310 nan 0.000 0.480 53 I N 2.656 123.216 120.570 -0.016 0.000 2.286 53 I HA -0.123 4.034 4.170 -0.021 0.000 0.248 53 I C 2.406 178.571 176.117 0.080 0.000 1.115 53 I CA 2.257 63.554 61.300 -0.005 0.000 1.392 53 I CB -0.790 37.183 38.000 -0.045 0.000 1.065 53 I HN 0.913 nan 8.210 nan 0.000 0.418 54 S N -0.178 115.552 115.700 0.050 0.000 2.383 54 S HA -0.051 4.406 4.470 -0.021 0.000 0.227 54 S C 2.220 176.862 174.600 0.070 0.000 1.026 54 S CA 0.832 59.062 58.200 0.049 0.000 0.981 54 S CB -1.604 61.606 63.200 0.017 0.000 0.818 54 S HN 0.483 nan 8.310 nan 0.000 0.472 55 G N 0.080 108.922 108.800 0.070 0.000 2.448 55 G HA2 -0.014 3.933 3.960 -0.021 0.000 0.218 55 G HA3 -0.014 3.933 3.960 -0.021 0.000 0.218 55 G C 1.131 176.106 174.900 0.125 0.000 1.135 55 G CA 0.452 45.596 45.100 0.074 0.000 0.784 55 G HN 0.521 nan 8.290 nan 0.000 0.543 56 F N 1.196 121.149 119.950 0.007 0.000 2.128 56 F HA 0.172 4.687 4.527 -0.020 0.000 0.295 56 F C 2.643 178.545 175.800 0.170 0.000 1.100 56 F CA 1.352 59.373 58.000 0.034 0.000 1.260 56 F CB 0.112 39.053 39.000 -0.098 0.000 1.009 56 F HN -0.016 nan 8.300 nan 0.000 0.476 57 K N -0.084 120.483 120.400 0.278 0.000 2.148 57 K HA -0.171 4.137 4.320 -0.021 0.000 0.204 57 K C 2.288 179.018 176.600 0.216 0.000 1.050 57 K CA 1.086 57.514 56.287 0.235 0.000 0.942 57 K CB -0.206 32.352 32.500 0.097 0.000 0.724 57 K HN 0.233 nan 8.250 nan 0.000 0.446 58 R N 1.102 121.674 120.500 0.120 0.000 2.082 58 R HA -0.105 4.223 4.340 -0.021 0.000 0.228 58 R C 0.291 176.629 176.300 0.063 0.000 1.140 58 R CA 1.621 57.770 56.100 0.083 0.000 0.920 58 R CB -0.003 30.328 30.300 0.051 0.000 0.828 58 R HN 0.039 nan 8.270 nan 0.000 0.430 59 N N -0.349 118.357 118.700 0.011 0.000 2.577 59 N HA 0.165 4.892 4.740 -0.021 0.000 0.275 59 N C -2.202 173.228 175.510 -0.132 0.000 1.091 59 N CA -1.765 51.255 53.050 -0.051 0.000 0.843 59 N CB 2.138 40.616 38.487 -0.014 0.000 1.295 59 N HN -0.074 nan 8.380 nan 0.000 0.530 60 P HA -0.147 nan 4.420 nan 0.000 0.222 60 P C 0.982 178.268 177.300 -0.024 0.000 1.147 60 P CA 0.728 63.523 63.100 -0.508 0.000 0.790 60 P CB 0.478 31.725 31.700 -0.755 0.000 0.780 61 R N 0.118 120.612 120.500 -0.010 0.000 2.237 61 R HA 0.007 4.334 4.340 -0.021 0.000 0.219 61 R C 2.103 178.500 176.300 0.162 0.000 1.080 61 R CA 0.993 57.151 56.100 0.097 0.000 0.995 61 R CB -0.445 29.848 30.300 -0.012 0.000 0.875 61 R HN 0.070 nan 8.270 nan 0.000 0.462 62 A N 0.602 123.506 122.820 0.140 0.000 1.854 62 A HA -0.151 4.157 4.320 -0.021 0.000 0.214 62 A C 1.844 179.568 177.584 0.233 0.000 1.192 62 A CA 0.993 53.133 52.037 0.170 0.000 0.611 62 A CB -0.761 18.317 19.000 0.130 0.000 0.832 62 A HN 0.477 nan 8.150 nan 0.000 0.442 63 F N -0.583 119.423 119.950 0.094 0.000 2.043 63 F HA -0.233 4.283 4.527 -0.020 0.000 0.297 63 F C 2.082 177.950 175.800 0.113 0.000 1.121 63 F CA 1.914 59.942 58.000 0.047 0.000 1.199 63 F CB -0.721 38.285 39.000 0.010 0.000 0.968 63 F HN 0.400 nan 8.300 nan 0.000 0.478 64 W N 0.969 122.361 121.300 0.153 0.000 2.338 64 W HA -0.156 4.491 4.660 -0.021 0.000 0.304 64 W C 2.502 179.081 176.519 0.099 0.000 1.212 64 W CA 1.419 58.812 57.345 0.080 0.000 1.264 64 W CB -0.391 29.218 29.460 0.250 0.000 1.142 64 W HN 0.087 nan 8.180 nan 0.000 0.512 65 E N -0.704 119.688 120.200 0.319 0.000 2.152 65 E HA -0.198 4.139 4.350 -0.021 0.000 0.192 65 E C 1.804 178.482 176.600 0.130 0.000 0.983 65 E CA 1.064 57.580 56.400 0.193 0.000 0.818 65 E CB -0.461 29.332 29.700 0.154 0.000 0.758 65 E HN 0.325 nan 8.360 nan 0.000 0.467 66 F N 1.129 121.061 119.950 -0.030 0.000 2.146 66 F HA -0.150 4.364 4.527 -0.021 0.000 0.298 66 F C 2.475 178.170 175.800 -0.175 0.000 1.096 66 F CA 1.383 59.281 58.000 -0.170 0.000 1.275 66 F CB -0.229 38.626 39.000 -0.242 0.000 1.008 66 F HN -0.145 nan 8.300 nan 0.000 0.480 67 S N 0.154 115.814 115.700 -0.067 0.000 2.423 67 S HA -0.148 4.310 4.470 -0.021 0.000 0.231 67 S C 1.989 176.699 174.600 0.184 0.000 1.014 67 S CA 1.382 59.541 58.200 -0.068 0.000 0.965 67 S CB -0.344 62.743 63.200 -0.190 0.000 0.785 67 S HN 0.508 nan 8.310 nan 0.000 0.495 68 M N 0.522 120.230 119.600 0.181 0.000 2.254 68 M HA 0.017 4.485 4.480 -0.021 0.000 0.265 68 M C 2.093 178.329 176.300 -0.106 0.000 1.066 68 M CA 0.892 56.162 55.300 -0.049 0.000 1.123 68 M CB -0.300 32.171 32.600 -0.215 0.000 1.388 68 M HN 0.233 nan 8.290 nan 0.000 0.425 69 E N 0.608 120.715 120.200 -0.155 0.000 2.077 69 E HA -0.104 4.234 4.350 -0.021 0.000 0.193 69 E C 1.752 178.233 176.600 -0.199 0.000 0.989 69 E CA 1.106 57.404 56.400 -0.170 0.000 0.800 69 E CB -0.114 29.464 29.700 -0.204 0.000 0.746 69 E HN 0.470 nan 8.360 nan 0.000 0.452 70 M N 0.582 119.995 119.600 -0.312 0.000 2.691 70 M HA -0.008 4.460 4.480 -0.021 0.000 0.227 70 M C 1.589 177.833 176.300 -0.093 0.000 1.120 70 M CA 0.442 55.590 55.300 -0.254 0.000 1.034 70 M CB -0.673 31.708 32.600 -0.366 0.000 1.675 70 M HN -0.089 nan 8.290 nan 0.000 0.514 71 K N 1.121 121.505 120.400 -0.026 0.000 2.589 71 K HA -0.136 4.172 4.320 -0.021 0.000 0.195 71 K C 0.145 176.764 176.600 0.032 0.000 1.042 71 K CA 0.750 57.079 56.287 0.069 0.000 0.940 71 K CB 0.027 32.545 32.500 0.030 0.000 0.776 71 K HN 0.195 nan 8.250 nan 0.000 0.487 72 D N 0.585 120.972 120.400 -0.021 0.000 3.139 72 D HA 0.083 4.711 4.640 -0.021 0.000 0.268 72 D C 0.051 176.328 176.300 -0.039 0.000 1.322 72 D CA 0.132 54.117 54.000 -0.025 0.000 0.940 72 D CB 0.608 41.385 40.800 -0.039 0.000 1.050 72 D HN 0.191 nan 8.370 nan 0.000 0.503 73 K N -0.594 119.790 120.400 -0.025 0.000 2.502 73 K HA 0.099 4.406 4.320 -0.021 0.000 0.211 73 K C 1.771 178.357 176.600 -0.023 0.000 1.259 73 K CA 0.024 56.284 56.287 -0.046 0.000 0.983 73 K CB 0.985 33.448 32.500 -0.062 0.000 1.054 73 K HN 0.051 nan 8.250 nan 0.000 0.572 74 L N 0.133 121.366 121.223 0.018 0.000 2.599 74 L HA 0.301 4.629 4.340 -0.021 0.000 0.230 74 L C 1.633 178.518 176.870 0.025 0.000 1.141 74 L CA 1.455 56.322 54.840 0.045 0.000 0.877 74 L CB -1.463 40.661 42.059 0.108 0.000 1.009 74 L HN 0.256 nan 8.230 nan 0.000 0.447 75 F N -0.700 119.253 119.950 0.004 0.000 2.908 75 F HA 0.845 5.359 4.527 -0.021 0.000 0.328 75 F C 0.473 176.259 175.800 -0.023 0.000 1.211 75 F CA -0.354 57.643 58.000 -0.004 0.000 1.291 75 F CB -0.544 38.454 39.000 -0.003 0.000 0.962 75 F HN 0.715 nan 8.300 nan 0.000 0.505 76 A N 0.312 123.110 122.820 -0.037 0.000 2.393 76 A HA 0.874 5.181 4.320 -0.021 0.000 0.306 76 A C -0.418 177.116 177.584 -0.083 0.000 1.050 76 A CA 0.182 52.182 52.037 -0.063 0.000 0.724 76 A CB 0.681 19.631 19.000 -0.083 0.000 1.248 76 A HN 1.499 nan 8.150 nan 0.000 0.424 77 E N 2.091 122.237 120.200 -0.090 0.000 2.336 77 E HA 0.799 5.137 4.350 -0.021 0.000 0.267 77 E C -3.192 173.288 176.600 -0.200 0.000 0.906 77 E CA -2.209 54.127 56.400 -0.106 0.000 0.781 77 E CB 0.655 30.340 29.700 -0.025 0.000 1.261 77 E HN 0.567 nan 8.360 nan 0.000 0.436 78 P HA 0.136 nan 4.420 nan 0.000 0.267 78 P C -0.756 176.414 177.300 -0.217 0.000 1.201 78 P CA 0.196 62.932 63.100 -0.607 0.000 0.775 78 P CB 0.441 31.643 31.700 -0.831 0.000 0.854 79 N N 2.218 120.938 118.700 0.034 0.000 2.531 79 N HA 0.402 5.129 4.740 -0.021 0.000 0.290 79 N C -2.106 173.523 175.510 0.198 0.000 1.257 79 N CA -2.178 50.970 53.050 0.164 0.000 0.863 79 N CB -0.363 38.206 38.487 0.136 0.000 1.320 79 N HN 0.086 nan 8.380 nan 0.000 0.538 80 P HA -0.295 nan 4.420 nan 0.000 0.218 80 P C 0.902 178.268 177.300 0.112 0.000 1.150 80 P CA 2.213 65.441 63.100 0.213 0.000 0.841 80 P CB -0.163 31.605 31.700 0.114 0.000 0.784 81 A N -0.301 122.516 122.820 -0.004 0.000 1.898 81 A HA -0.207 4.100 4.320 -0.021 0.000 0.216 81 A C 2.048 179.532 177.584 -0.168 0.000 1.181 81 A CA 1.693 53.659 52.037 -0.119 0.000 0.620 81 A CB -1.758 17.103 19.000 -0.232 0.000 0.819 81 A HN 0.245 nan 8.150 nan 0.000 0.442 82 H N -2.131 116.851 119.070 -0.147 0.000 2.357 82 H HA -0.101 4.442 4.556 -0.022 0.000 0.301 82 H C 1.805 177.031 175.328 -0.170 0.000 1.082 82 H CA 2.205 58.123 56.048 -0.217 0.000 1.342 82 H CB -0.347 29.142 29.762 -0.455 0.000 1.389 82 H HN 0.668 nan 8.280 nan 0.000 0.511 83 Y N 0.135 120.511 120.300 0.127 0.000 2.200 83 Y HA -0.154 4.384 4.550 -0.021 0.000 0.290 83 Y C 2.732 178.655 175.900 0.039 0.000 1.137 83 Y CA 0.362 58.503 58.100 0.069 0.000 1.163 83 Y CB -0.241 38.246 38.460 0.045 0.000 0.988 83 Y HN 0.248 nan 8.280 nan 0.000 0.518 84 A N 0.545 123.462 122.820 0.161 0.000 1.917 84 A HA -0.206 4.101 4.320 -0.021 0.000 0.219 84 A C 2.063 179.676 177.584 0.048 0.000 1.182 84 A CA 1.895 53.980 52.037 0.080 0.000 0.633 84 A CB -0.778 18.244 19.000 0.037 0.000 0.819 84 A HN 0.410 nan 8.150 nan 0.000 0.448 85 I N -0.397 120.194 120.570 0.035 0.000 2.394 85 I HA -0.172 3.986 4.170 -0.021 0.000 0.251 85 I C 2.822 178.951 176.117 0.021 0.000 1.136 85 I CA 1.336 62.641 61.300 0.008 0.000 1.425 85 I CB -1.619 36.382 38.000 0.003 0.000 1.079 85 I HN 0.368 nan 8.210 nan 0.000 0.425 86 A N 0.440 123.300 122.820 0.067 0.000 1.897 86 A HA -0.193 4.115 4.320 -0.021 0.000 0.215 86 A C 2.372 179.993 177.584 0.062 0.000 1.181 86 A CA 1.403 53.484 52.037 0.072 0.000 0.620 86 A CB -0.525 18.552 19.000 0.128 0.000 0.821 86 A HN 0.463 nan 8.150 nan 0.000 0.443 87 E N -0.615 119.631 120.200 0.076 0.000 2.106 87 E HA -0.161 4.176 4.350 -0.021 0.000 0.192 87 E C 1.737 178.352 176.600 0.024 0.000 0.984 87 E CA 0.986 57.416 56.400 0.051 0.000 0.806 87 E CB -0.151 29.582 29.700 0.055 0.000 0.750 87 E HN 0.367 nan 8.360 nan 0.000 0.458 88 L N 1.492 122.725 121.223 0.018 0.000 2.353 88 L HA -0.108 4.219 4.340 -0.021 0.000 0.220 88 L C 1.985 178.846 176.870 -0.014 0.000 1.133 88 L CA 1.685 56.523 54.840 -0.002 0.000 0.798 88 L CB -0.285 41.767 42.059 -0.011 0.000 0.922 88 L HN 0.226 nan 8.230 nan 0.000 0.445 89 E N -0.888 119.305 120.200 -0.012 0.000 2.075 89 E HA -0.128 4.209 4.350 -0.021 0.000 0.190 89 E C 2.165 178.756 176.600 -0.015 0.000 0.969 89 E CA 0.299 56.684 56.400 -0.025 0.000 0.815 89 E CB 0.013 29.698 29.700 -0.025 0.000 0.776 89 E HN 0.435 nan 8.360 nan 0.000 0.457 90 R N -0.003 120.498 120.500 0.001 0.000 2.152 90 R HA -0.031 4.296 4.340 -0.021 0.000 0.232 90 R C 2.117 178.417 176.300 0.000 0.000 1.117 90 R CA 1.192 57.294 56.100 0.004 0.000 0.981 90 R CB -0.220 30.087 30.300 0.013 0.000 0.870 90 R HN 0.300 nan 8.270 nan 0.000 0.451 91 M N -0.121 119.478 119.600 -0.001 0.000 2.659 91 M HA 0.074 4.542 4.480 -0.021 0.000 0.243 91 M C 1.069 177.366 176.300 -0.006 0.000 1.111 91 M CA 0.885 56.184 55.300 -0.002 0.000 1.070 91 M CB 0.407 33.007 32.600 -0.001 0.000 1.525 91 M HN 0.505 nan 8.290 nan 0.000 0.517 92 G N 0.577 109.370 108.800 -0.012 0.000 2.205 92 G HA2 -0.284 3.663 3.960 -0.021 0.000 0.261 92 G HA3 -0.284 3.663 3.960 -0.021 0.000 0.261 92 G C 0.715 175.600 174.900 -0.025 0.000 0.980 92 G CA 0.494 45.584 45.100 -0.016 0.000 0.632 92 G HN 0.483 nan 8.290 nan 0.000 0.533 93 I N 0.381 120.936 120.570 -0.025 0.000 2.146 93 I HA 0.005 4.163 4.170 -0.021 0.000 0.231 93 I C 1.737 177.819 176.117 -0.059 0.000 1.063 93 I CA 0.759 62.042 61.300 -0.028 0.000 1.340 93 I CB -0.629 37.360 38.000 -0.018 0.000 1.100 93 I HN 0.025 nan 8.210 nan 0.000 0.403 94 V N 2.973 122.847 119.914 -0.066 0.000 2.585 94 V HA -0.050 4.058 4.120 -0.021 0.000 0.296 94 V C 1.068 177.077 176.094 -0.141 0.000 1.035 94 V CA 0.485 62.725 62.300 -0.100 0.000 1.084 94 V CB 0.830 32.599 31.823 -0.088 0.000 0.953 94 V HN 0.319 nan 8.190 nan 0.000 0.483 95 K N 2.893 123.153 120.400 -0.233 0.000 2.365 95 K HA 0.455 4.763 4.320 -0.021 0.000 0.195 95 K C 0.325 176.805 176.600 -0.201 0.000 1.079 95 K CA 0.792 56.901 56.287 -0.296 0.000 0.979 95 K CB 1.122 33.197 32.500 -0.708 0.000 0.929 95 K HN 0.762 nan 8.250 nan 0.000 0.523 96 A N 0.543 123.262 122.820 -0.169 0.000 2.547 96 A HA 0.579 4.887 4.320 -0.021 0.000 0.297 96 A C -1.330 176.181 177.584 -0.122 0.000 1.056 96 A CA -0.590 51.385 52.037 -0.103 0.000 0.688 96 A CB 1.739 20.715 19.000 -0.039 0.000 1.282 96 A HN -0.139 nan 8.150 nan 0.000 0.400 97 V N 2.872 122.697 119.914 -0.148 0.000 2.409 97 V HA 0.432 4.540 4.120 -0.021 0.000 0.291 97 V C -0.452 175.523 176.094 -0.198 0.000 1.020 97 V CA -0.154 62.004 62.300 -0.237 0.000 0.848 97 V CB 1.236 32.819 31.823 -0.400 0.000 0.990 97 V HN 0.694 nan 8.190 nan 0.000 0.430 98 I N 4.162 124.633 120.570 -0.166 0.000 2.339 98 I HA 0.471 4.628 4.170 -0.021 0.000 0.290 98 I C 0.176 176.130 176.117 -0.272 0.000 0.994 98 I CA 0.053 61.288 61.300 -0.108 0.000 1.191 98 I CB 1.854 39.919 38.000 0.108 0.000 1.343 98 I HN 0.588 nan 8.210 nan 0.000 0.458 99 T N 4.100 118.495 114.554 -0.265 0.000 2.893 99 T HA 0.334 4.671 4.350 -0.021 0.000 0.291 99 T C 0.267 174.751 174.700 -0.360 0.000 1.028 99 T CA -0.350 61.568 62.100 -0.304 0.000 0.995 99 T CB 1.734 70.570 68.868 -0.053 0.000 1.051 99 T HN 0.661 nan 8.240 nan 0.000 0.470 100 Q N 1.487 121.022 119.800 -0.441 0.000 2.319 100 Q HA 0.241 4.568 4.340 -0.021 0.000 0.209 100 Q C 0.249 176.160 176.000 -0.147 0.000 0.884 100 Q CA -0.232 55.248 55.803 -0.539 0.000 0.938 100 Q CB 0.399 28.790 28.738 -0.580 0.000 1.098 100 Q HN 0.493 nan 8.270 nan 0.000 0.517 101 N N 1.290 119.945 118.700 -0.076 0.000 2.483 101 N HA 0.139 4.867 4.740 -0.021 0.000 0.269 101 N C 0.720 176.238 175.510 0.014 0.000 1.209 101 N CA 0.166 53.227 53.050 0.018 0.000 0.969 101 N CB 0.993 39.481 38.487 0.003 0.000 1.173 101 N HN 0.193 nan 8.380 nan 0.000 0.475 102 I N -2.676 117.907 120.570 0.022 0.000 4.154 102 I HA 0.197 4.354 4.170 -0.021 0.000 0.334 102 I C 0.409 176.501 176.117 -0.042 0.000 1.371 102 I CA -0.256 61.040 61.300 -0.008 0.000 1.110 102 I CB 0.024 38.020 38.000 -0.007 0.000 1.085 102 I HN 0.214 nan 8.210 nan 0.000 0.398 103 D N 1.245 121.616 120.400 -0.049 0.000 2.378 103 D HA -0.152 4.475 4.640 -0.021 0.000 0.222 103 D C 1.384 177.624 176.300 -0.100 0.000 0.980 103 D CA 0.500 54.449 54.000 -0.085 0.000 0.907 103 D CB -0.224 40.513 40.800 -0.105 0.000 0.899 103 D HN 0.397 nan 8.370 nan 0.000 0.527 104 M N -0.905 118.652 119.600 -0.073 0.000 2.703 104 M HA -0.246 4.222 4.480 -0.021 0.000 0.186 104 M C 0.412 176.643 176.300 -0.114 0.000 0.582 104 M CA 0.363 55.629 55.300 -0.058 0.000 0.578 104 M CB -1.328 31.247 32.600 -0.041 0.000 2.115 104 M HN 0.259 nan 8.290 nan 0.000 0.611 105 L N -0.998 120.090 121.223 -0.224 0.000 2.465 105 L HA -0.148 4.179 4.340 -0.021 0.000 0.224 105 L C 2.340 178.982 176.870 -0.380 0.000 1.145 105 L CA 0.566 55.151 54.840 -0.425 0.000 0.834 105 L CB -0.554 41.045 42.059 -0.765 0.000 0.944 105 L HN 0.453 nan 8.230 nan 0.000 0.451 106 H N -0.187 118.836 119.070 -0.079 0.000 2.372 106 H HA -0.070 4.474 4.556 -0.021 0.000 0.301 106 H C 2.184 177.479 175.328 -0.054 0.000 1.065 106 H CA 1.205 57.237 56.048 -0.027 0.000 1.364 106 H CB 0.159 29.912 29.762 -0.016 0.000 1.406 106 H HN 0.325 nan 8.280 nan 0.000 0.521 107 Q N 0.552 120.395 119.800 0.071 0.000 2.046 107 Q HA -0.073 4.254 4.340 -0.021 0.000 0.200 107 Q C 2.396 178.400 176.000 0.007 0.000 0.975 107 Q CA 1.112 56.935 55.803 0.035 0.000 0.836 107 Q CB -0.138 28.615 28.738 0.024 0.000 0.896 107 Q HN 0.251 nan 8.270 nan 0.000 0.428 108 R N 0.088 120.566 120.500 -0.036 0.000 2.159 108 R HA -0.084 4.243 4.340 -0.021 0.000 0.237 108 R C 1.665 177.944 176.300 -0.035 0.000 1.131 108 R CA 1.216 57.291 56.100 -0.042 0.000 0.982 108 R CB -0.182 30.066 30.300 -0.087 0.000 0.868 108 R HN 0.284 nan 8.270 nan 0.000 0.453 109 A N -0.895 121.862 122.820 -0.105 0.000 2.169 109 A HA 0.209 4.516 4.320 -0.021 0.000 0.212 109 A C 1.468 179.116 177.584 0.106 0.000 1.153 109 A CA 0.912 52.859 52.037 -0.149 0.000 0.756 109 A CB 0.065 18.828 19.000 -0.395 0.000 0.813 109 A HN 0.569 nan 8.150 nan 0.000 0.471 110 G N -1.801 107.046 108.800 0.078 0.000 2.227 110 G HA2 -0.146 3.801 3.960 -0.021 0.000 0.168 110 G HA3 -0.146 3.801 3.960 -0.021 0.000 0.168 110 G C 0.274 175.212 174.900 0.063 0.000 1.006 110 G CA 0.110 45.264 45.100 0.091 0.000 0.684 110 G HN 0.481 nan 8.290 nan 0.000 0.489 111 S N 0.349 116.082 115.700 0.056 0.000 2.533 111 S HA 0.425 4.882 4.470 -0.021 0.000 0.282 111 S C 1.418 176.027 174.600 0.016 0.000 1.304 111 S CA -0.050 58.167 58.200 0.029 0.000 1.063 111 S CB 1.577 64.787 63.200 0.018 0.000 0.881 111 S HN 0.412 nan 8.310 nan 0.000 0.493 112 R N 2.406 122.908 120.500 0.003 0.000 2.066 112 R HA 0.131 4.459 4.340 -0.021 0.000 0.224 112 R C 1.311 177.608 176.300 -0.006 0.000 1.122 112 R CA 1.040 57.142 56.100 0.003 0.000 0.974 112 R CB -0.112 30.189 30.300 0.002 0.000 0.871 112 R HN 0.574 nan 8.270 nan 0.000 0.435 113 R N 0.859 121.345 120.500 -0.024 0.000 2.280 113 R HA 0.527 4.855 4.340 -0.021 0.000 0.326 113 R C -1.055 175.213 176.300 -0.053 0.000 1.080 113 R CA -0.343 55.740 56.100 -0.029 0.000 1.002 113 R CB 0.126 30.405 30.300 -0.034 0.000 1.136 113 R HN 0.003 nan 8.270 nan 0.000 0.509 114 V N 3.862 123.753 119.914 -0.038 0.000 2.444 114 V HA 0.489 4.596 4.120 -0.021 0.000 0.294 114 V C -0.211 175.861 176.094 -0.036 0.000 1.022 114 V CA -0.852 61.413 62.300 -0.059 0.000 0.850 114 V CB 1.824 33.632 31.823 -0.026 0.000 0.992 114 V HN 0.746 nan 8.190 nan 0.000 0.426 115 L N 4.569 125.761 121.223 -0.052 0.000 2.277 115 L HA 0.493 4.820 4.340 -0.021 0.000 0.284 115 L C 0.320 177.164 176.870 -0.043 0.000 1.028 115 L CA -0.312 54.511 54.840 -0.028 0.000 0.835 115 L CB 1.278 43.329 42.059 -0.013 0.000 1.215 115 L HN 0.672 nan 8.230 nan 0.000 0.425 116 E N 3.703 123.890 120.200 -0.023 0.000 1.861 116 E HA 0.008 4.346 4.350 -0.021 0.000 0.263 116 E C 0.786 177.373 176.600 -0.022 0.000 1.137 116 E CA -0.344 56.039 56.400 -0.029 0.000 0.944 116 E CB 0.964 30.663 29.700 -0.003 0.000 1.092 116 E HN 0.477 nan 8.360 nan 0.000 0.420 117 L N 1.819 122.997 121.223 -0.074 0.000 2.261 117 L HA -0.191 4.136 4.340 -0.021 0.000 0.216 117 L C 1.111 178.036 176.870 0.092 0.000 1.114 117 L CA 1.971 56.786 54.840 -0.041 0.000 0.777 117 L CB -0.299 41.677 42.059 -0.138 0.000 0.910 117 L HN 0.571 nan 8.230 nan 0.000 0.440 118 H N -1.700 117.342 119.070 -0.047 0.000 2.528 118 H HA 0.425 4.967 4.556 -0.023 0.000 0.282 118 H C 1.189 176.476 175.328 -0.068 0.000 1.097 118 H CA -0.230 55.776 56.048 -0.071 0.000 1.121 118 H CB 0.158 29.858 29.762 -0.103 0.000 1.590 118 H HN 0.401 nan 8.280 nan 0.000 0.553 119 G N 1.521 110.359 108.800 0.063 0.000 2.645 119 G HA2 -0.242 3.705 3.960 -0.021 0.000 0.239 119 G HA3 -0.242 3.705 3.960 -0.021 0.000 0.239 119 G C -0.236 174.667 174.900 0.005 0.000 1.331 119 G CA -0.134 44.977 45.100 0.019 0.000 0.890 119 G HN 0.681 nan 8.290 nan 0.000 0.572 120 S N -2.627 113.066 115.700 -0.012 0.000 2.611 120 S HA 0.622 5.079 4.470 -0.021 0.000 0.268 120 S C 0.709 175.278 174.600 -0.052 0.000 1.156 120 S CA 0.159 58.339 58.200 -0.034 0.000 0.817 120 S CB 1.348 64.534 63.200 -0.023 0.000 1.122 120 S HN 0.935 nan 8.310 nan 0.000 0.466 121 M N 1.327 120.850 119.600 -0.128 0.000 2.659 121 M HA 0.047 4.514 4.480 -0.021 0.000 0.243 121 M C 1.378 177.646 176.300 -0.053 0.000 1.111 121 M CA 0.779 55.957 55.300 -0.203 0.000 1.070 121 M CB -1.608 30.630 32.600 -0.603 0.000 1.525 121 M HN 0.908 nan 8.290 nan 0.000 0.517 122 D N 1.879 122.281 120.400 0.003 0.000 2.170 122 D HA -0.135 4.493 4.640 -0.021 0.000 0.193 122 D C 0.280 176.703 176.300 0.206 0.000 1.004 122 D CA 1.412 55.478 54.000 0.111 0.000 0.860 122 D CB 0.423 41.266 40.800 0.073 0.000 0.931 122 D HN 0.319 nan 8.370 nan 0.000 0.448 123 K N -1.362 119.148 120.400 0.182 0.000 2.482 123 K HA 0.572 4.879 4.320 -0.021 0.000 0.257 123 K C -1.153 175.596 176.600 0.249 0.000 0.969 123 K CA -0.905 55.520 56.287 0.230 0.000 0.842 123 K CB 2.352 34.948 32.500 0.160 0.000 1.359 123 K HN -0.134 nan 8.250 nan 0.000 0.441 124 L N 0.377 121.799 121.223 0.332 0.000 2.415 124 L HA 0.507 4.834 4.340 -0.021 0.000 0.256 124 L C -1.077 176.011 176.870 0.363 0.000 1.010 124 L CA -0.713 54.328 54.840 0.335 0.000 0.826 124 L CB 1.997 44.309 42.059 0.422 0.000 1.405 124 L HN 0.513 nan 8.230 nan 0.000 0.410 125 D N -0.318 120.256 120.400 0.290 0.000 2.738 125 D HA 0.270 4.898 4.640 -0.021 0.000 0.237 125 D C -1.283 175.209 176.300 0.320 0.000 1.123 125 D CA -0.306 53.866 54.000 0.287 0.000 0.856 125 D CB 2.857 43.754 40.800 0.161 0.000 1.552 125 D HN 0.535 nan 8.370 nan 0.000 0.480 126 C N 3.274 122.798 119.300 0.374 0.000 2.394 126 C HA 0.272 4.719 4.460 -0.021 0.000 0.362 126 C C 2.090 177.268 174.990 0.313 0.000 1.268 126 C CA -0.454 58.779 59.018 0.359 0.000 1.828 126 C CB -1.313 26.651 27.740 0.372 0.000 2.442 126 C HN 0.605 nan 8.230 nan 0.000 0.549 127 L N 3.645 125.057 121.223 0.315 0.000 2.201 127 L HA -0.027 4.300 4.340 -0.021 0.000 0.212 127 L C 1.912 178.908 176.870 0.209 0.000 1.105 127 L CA 1.193 56.183 54.840 0.250 0.000 0.775 127 L CB -0.425 41.765 42.059 0.218 0.000 0.913 127 L HN 0.709 nan 8.230 nan 0.000 0.440 128 D N -0.130 120.380 120.400 0.183 0.000 2.146 128 D HA -0.095 4.532 4.640 -0.021 0.000 0.209 128 D C 2.031 178.292 176.300 -0.064 0.000 0.973 128 D CA 1.680 55.724 54.000 0.074 0.000 0.860 128 D CB -0.026 40.842 40.800 0.114 0.000 1.015 128 D HN 0.492 nan 8.370 nan 0.000 0.465 129 C N -1.321 117.970 119.300 -0.015 0.000 2.906 129 C HA 0.369 4.816 4.460 -0.021 0.000 0.274 129 C C 0.738 175.669 174.990 -0.098 0.000 1.257 129 C CA -0.094 58.843 59.018 -0.134 0.000 1.695 129 C CB -1.489 26.246 27.740 -0.009 0.000 1.958 129 C HN 0.503 nan 8.230 nan 0.000 0.619 130 H N -0.822 118.306 119.070 0.097 0.000 3.415 130 H HA -0.170 4.375 4.556 -0.019 0.000 0.213 130 H C 0.230 175.601 175.328 0.072 0.000 1.091 130 H CA 0.719 56.816 56.048 0.080 0.000 1.182 130 H CB -1.398 28.392 29.762 0.047 0.000 1.160 130 H HN 0.644 nan 8.280 nan 0.000 0.319 131 E N 2.594 122.907 120.200 0.189 0.000 2.392 131 E HA 0.145 4.482 4.350 -0.021 0.000 0.264 131 E C 0.388 176.996 176.600 0.014 0.000 1.024 131 E CA 0.589 57.018 56.400 0.049 0.000 0.903 131 E CB 0.710 30.421 29.700 0.019 0.000 0.963 131 E HN 0.319 nan 8.360 nan 0.000 0.432 132 T N 1.268 115.725 114.554 -0.162 0.000 2.929 132 T HA 0.630 4.967 4.350 -0.021 0.000 0.284 132 T C -0.688 173.814 174.700 -0.330 0.000 1.014 132 T CA -0.564 61.489 62.100 -0.079 0.000 1.051 132 T CB 0.545 69.402 68.868 -0.019 0.000 1.028 132 T HN 0.383 nan 8.240 nan 0.000 0.485 133 Y N -1.216 119.194 120.300 0.184 0.000 2.625 133 Y HA 0.500 5.037 4.550 -0.021 0.000 0.338 133 Y C -0.450 175.571 175.900 0.201 0.000 1.123 133 Y CA -1.279 56.939 58.100 0.197 0.000 1.046 133 Y CB 1.926 40.599 38.460 0.356 0.000 1.299 133 Y HN 0.634 nan 8.280 nan 0.000 0.464 134 D N 0.248 120.856 120.400 0.345 0.000 2.198 134 D HA 0.008 4.635 4.640 -0.021 0.000 0.247 134 D C 0.201 176.713 176.300 0.354 0.000 1.010 134 D CA -0.484 53.686 54.000 0.282 0.000 0.880 134 D CB 1.522 42.422 40.800 0.168 0.000 1.209 134 D HN 0.783 nan 8.370 nan 0.000 0.451 135 W N 2.154 123.559 121.300 0.175 0.000 2.364 135 W HA -0.247 4.400 4.660 -0.021 0.000 0.281 135 W C 1.641 178.238 176.519 0.131 0.000 1.219 135 W CA 1.572 59.020 57.345 0.172 0.000 1.220 135 W CB 0.275 29.803 29.460 0.114 0.000 1.127 135 W HN 0.405 nan 8.180 nan 0.000 0.556 136 S N 0.444 116.157 115.700 0.023 0.000 2.400 136 S HA -0.279 4.178 4.470 -0.021 0.000 0.232 136 S C 1.345 175.810 174.600 -0.225 0.000 1.025 136 S CA 1.697 59.824 58.200 -0.120 0.000 0.993 136 S CB -0.801 62.393 63.200 -0.010 0.000 0.808 136 S HN 0.460 nan 8.310 nan 0.000 0.478 137 E N -0.123 119.961 120.200 -0.194 0.000 2.338 137 E HA 0.024 4.361 4.350 -0.021 0.000 0.197 137 E C 0.817 177.021 176.600 -0.661 0.000 1.007 137 E CA 1.033 57.218 56.400 -0.358 0.000 0.849 137 E CB -0.149 29.378 29.700 -0.288 0.000 0.774 137 E HN 0.757 nan 8.360 nan 0.000 0.506 138 F N -1.792 117.895 119.950 -0.438 0.000 2.784 138 F HA 0.078 4.592 4.527 -0.022 0.000 0.323 138 F C 1.751 177.110 175.800 -0.735 0.000 1.085 138 F CA -0.267 57.405 58.000 -0.546 0.000 1.196 138 F CB 0.454 39.113 39.000 -0.568 0.000 1.053 138 F HN -0.143 nan 8.300 nan 0.000 0.578 139 V N 0.839 120.233 119.914 -0.867 0.000 2.370 139 V HA -0.283 3.825 4.120 -0.021 0.000 0.252 139 V C 2.158 178.140 176.094 -0.187 0.000 1.068 139 V CA 2.310 64.170 62.300 -0.733 0.000 1.061 139 V CB -0.055 31.415 31.823 -0.588 0.000 0.656 139 V HN 0.239 nan 8.190 nan 0.000 0.455 140 E N -0.549 119.556 120.200 -0.160 0.000 2.112 140 E HA -0.135 4.202 4.350 -0.021 0.000 0.190 140 E C 1.973 178.551 176.600 -0.036 0.000 0.979 140 E CA 1.297 57.656 56.400 -0.068 0.000 0.814 140 E CB -0.438 29.216 29.700 -0.077 0.000 0.762 140 E HN 0.662 nan 8.360 nan 0.000 0.460 141 D N 0.268 120.645 120.400 -0.039 0.000 2.144 141 D HA -0.107 4.521 4.640 -0.021 0.000 0.200 141 D C 1.666 177.981 176.300 0.026 0.000 0.978 141 D CA 0.440 54.437 54.000 -0.004 0.000 0.833 141 D CB -0.349 40.469 40.800 0.029 0.000 0.961 141 D HN 0.089 nan 8.370 nan 0.000 0.470 142 F N 1.712 121.592 119.950 -0.116 0.000 2.134 142 F HA -0.085 4.430 4.527 -0.020 0.000 0.299 142 F C 1.672 177.488 175.800 0.027 0.000 1.097 142 F CA 1.329 59.303 58.000 -0.043 0.000 1.264 142 F CB -0.399 38.621 39.000 0.032 0.000 1.001 142 F HN -0.083 nan 8.300 nan 0.000 0.479 143 N N -0.201 118.503 118.700 0.007 0.000 2.512 143 N HA -0.072 4.655 4.740 -0.021 0.000 0.183 143 N C 1.433 176.876 175.510 -0.112 0.000 1.073 143 N CA 0.700 53.704 53.050 -0.076 0.000 0.911 143 N CB -0.153 38.358 38.487 0.040 0.000 0.964 143 N HN 0.363 nan 8.380 nan 0.000 0.447 144 K N 0.574 120.916 120.400 -0.096 0.000 2.358 144 K HA 0.283 4.591 4.320 -0.021 0.000 0.197 144 K C 1.171 177.711 176.600 -0.101 0.000 1.025 144 K CA 0.465 56.705 56.287 -0.079 0.000 1.104 144 K CB -0.287 32.185 32.500 -0.047 0.000 0.855 144 K HN 0.223 nan 8.250 nan 0.000 0.531 145 G N -1.427 107.273 108.800 -0.167 0.000 2.179 145 G HA2 -0.045 3.902 3.960 -0.021 0.000 0.260 145 G HA3 -0.045 3.902 3.960 -0.021 0.000 0.260 145 G C 0.251 175.092 174.900 -0.098 0.000 0.977 145 G CA 0.871 45.876 45.100 -0.158 0.000 0.641 145 G HN 1.375 nan 8.290 nan 0.000 0.533 146 E N 0.354 120.511 120.200 -0.072 0.000 2.130 146 E HA 0.682 5.019 4.350 -0.021 0.000 0.284 146 E C 0.492 177.062 176.600 -0.050 0.000 1.018 146 E CA -0.334 56.041 56.400 -0.040 0.000 0.817 146 E CB 0.964 30.655 29.700 -0.014 0.000 1.078 146 E HN 1.360 nan 8.360 nan 0.000 0.396 147 I N 3.537 124.065 120.570 -0.071 0.000 2.668 147 I HA 0.157 4.314 4.170 -0.021 0.000 0.285 147 I C -1.844 174.116 176.117 -0.261 0.000 1.168 147 I CA -1.632 59.554 61.300 -0.190 0.000 1.424 147 I CB 1.280 39.212 38.000 -0.114 0.000 1.377 147 I HN 0.386 nan 8.210 nan 0.000 0.560 148 P HA -0.024 nan 4.420 nan 0.000 0.262 148 P C -1.162 175.928 177.300 -0.351 0.000 1.182 148 P CA 0.241 62.934 63.100 -0.678 0.000 0.761 148 P CB 0.472 31.221 31.700 -1.585 0.000 0.795 149 R N 2.871 123.316 120.500 -0.091 0.000 2.561 149 R HA 0.345 4.672 4.340 -0.021 0.000 0.297 149 R C -0.583 175.735 176.300 0.030 0.000 0.969 149 R CA -0.746 55.320 56.100 -0.056 0.000 0.879 149 R CB 1.239 31.470 30.300 -0.116 0.000 1.178 149 R HN 0.598 nan 8.270 nan 0.000 0.445 150 C N 4.328 123.635 119.300 0.011 0.000 2.596 150 C HA 0.093 4.540 4.460 -0.021 0.000 0.414 150 C C 1.457 176.529 174.990 0.137 0.000 1.396 150 C CA 0.082 59.189 59.018 0.148 0.000 1.698 150 C CB -0.272 27.586 27.740 0.197 0.000 2.572 150 C HN 0.894 nan 8.230 nan 0.000 0.604 151 R N 3.201 123.835 120.500 0.222 0.000 2.310 151 R HA 0.014 4.341 4.340 -0.021 0.000 0.202 151 R C 1.811 178.188 176.300 0.127 0.000 0.933 151 R CA 0.331 56.512 56.100 0.135 0.000 1.054 151 R CB 0.093 30.454 30.300 0.102 0.000 0.985 151 R HN 0.751 nan 8.270 nan 0.000 0.489 152 K N 0.620 121.124 120.400 0.175 0.000 2.214 152 K HA -0.040 4.267 4.320 -0.021 0.000 0.201 152 K C 1.735 178.375 176.600 0.068 0.000 1.049 152 K CA 1.087 57.439 56.287 0.109 0.000 0.978 152 K CB 0.319 32.889 32.500 0.116 0.000 0.842 152 K HN 0.279 nan 8.250 nan 0.000 0.474 153 C N -1.692 117.652 119.300 0.074 0.000 3.491 153 C HA 0.551 4.999 4.460 -0.021 0.000 0.298 153 C C 1.298 176.289 174.990 0.001 0.000 1.424 153 C CA 0.121 59.161 59.018 0.036 0.000 1.772 153 C CB -0.057 27.709 27.740 0.043 0.000 2.447 153 C HN 0.637 nan 8.230 nan 0.000 0.670 154 G N 1.707 110.494 108.800 -0.022 0.000 2.162 154 G HA2 -0.238 3.709 3.960 -0.021 0.000 0.260 154 G HA3 -0.238 3.709 3.960 -0.021 0.000 0.260 154 G C 0.224 174.978 174.900 -0.243 0.000 0.976 154 G CA 0.694 45.715 45.100 -0.132 0.000 0.655 154 G HN 1.145 nan 8.290 nan 0.000 0.533 155 S N -1.240 114.403 115.700 -0.094 0.000 2.576 155 S HA 0.447 4.905 4.470 -0.021 0.000 0.272 155 S C 0.887 175.389 174.600 -0.163 0.000 1.352 155 S CA 0.178 58.360 58.200 -0.031 0.000 1.021 155 S CB 0.517 63.821 63.200 0.173 0.000 0.887 155 S HN 0.362 nan 8.310 nan 0.000 0.542 156 Y N 1.490 121.763 120.300 -0.044 0.000 2.636 156 Y HA 0.294 4.831 4.550 -0.021 0.000 0.260 156 Y C -0.519 175.212 175.900 -0.282 0.000 1.177 156 Y CA -0.416 57.565 58.100 -0.198 0.000 1.209 156 Y CB 0.394 38.670 38.460 -0.306 0.000 1.166 156 Y HN 0.655 nan 8.280 nan 0.000 0.531 157 Y N 0.165 120.608 120.300 0.239 0.000 2.696 157 Y HA 0.331 4.869 4.550 -0.020 0.000 0.378 157 Y C -0.214 175.968 175.900 0.470 0.000 1.012 157 Y CA -0.889 57.407 58.100 0.327 0.000 1.396 157 Y CB 0.238 38.861 38.460 0.272 0.000 1.415 157 Y HN -0.244 nan 8.280 nan 0.000 0.569 158 V N 1.942 122.203 119.914 0.578 0.000 2.353 158 V HA 0.180 4.288 4.120 -0.021 0.000 0.264 158 V C 0.088 176.532 176.094 0.583 0.000 1.049 158 V CA -0.941 61.612 62.300 0.422 0.000 0.896 158 V CB 0.921 32.764 31.823 0.034 0.000 1.025 158 V HN 0.363 nan 8.190 nan 0.000 0.475 159 K N 8.058 128.629 120.400 0.284 0.000 2.213 159 K HA 0.474 4.781 4.320 -0.021 0.000 0.270 159 K C -2.558 174.019 176.600 -0.039 0.000 1.002 159 K CA -2.018 54.182 56.287 -0.146 0.000 0.868 159 K CB 1.948 34.141 32.500 -0.512 0.000 1.093 159 K HN 0.376 nan 8.250 nan 0.000 0.454 160 P HA 0.098 nan 4.420 nan 0.000 0.274 160 P C -0.788 176.454 177.300 -0.096 0.000 1.231 160 P CA -0.211 62.911 63.100 0.036 0.000 0.790 160 P CB 0.668 32.408 31.700 0.068 0.000 0.951 161 R N 0.958 121.446 120.500 -0.019 0.000 4.160 161 R HA 0.129 4.457 4.340 -0.021 0.000 0.216 161 R C 0.415 176.670 176.300 -0.075 0.000 2.009 161 R CA -0.066 56.006 56.100 -0.047 0.000 1.664 161 R CB -0.928 29.376 30.300 0.006 0.000 1.216 161 R HN 0.369 nan 8.270 nan 0.000 0.648 162 V N -2.547 117.286 119.914 -0.134 0.000 2.483 162 V HA 0.367 4.474 4.120 -0.021 0.000 0.295 162 V C 0.430 176.409 176.094 -0.192 0.000 1.035 162 V CA -0.998 61.229 62.300 -0.123 0.000 0.896 162 V CB 1.984 33.750 31.823 -0.094 0.000 0.986 162 V HN -0.131 nan 8.190 nan 0.000 0.447 163 V N 6.720 126.529 119.914 -0.175 0.000 2.446 163 V HA 0.224 4.331 4.120 -0.021 0.000 0.276 163 V C 0.505 176.391 176.094 -0.347 0.000 1.030 163 V CA 0.243 62.396 62.300 -0.245 0.000 1.033 163 V CB -0.074 31.596 31.823 -0.255 0.000 0.993 163 V HN 0.760 nan 8.190 nan 0.000 0.477 164 L N 4.116 125.146 121.223 -0.322 0.000 2.365 164 L HA 0.590 4.917 4.340 -0.021 0.000 0.267 164 L C -0.003 176.705 176.870 -0.269 0.000 1.033 164 L CA -0.836 53.804 54.840 -0.334 0.000 0.802 164 L CB 0.920 42.800 42.059 -0.299 0.000 1.267 164 L HN 0.347 nan 8.230 nan 0.000 0.457 165 F N 0.743 120.602 119.950 -0.152 0.000 2.563 165 F HA 0.269 4.783 4.527 -0.022 0.000 0.363 165 F C 1.342 177.078 175.800 -0.107 0.000 1.123 165 F CA 1.176 59.102 58.000 -0.125 0.000 1.307 165 F CB 0.168 39.092 39.000 -0.127 0.000 1.115 165 F HN 0.671 nan 8.300 nan 0.000 0.592 166 G N 1.589 110.474 108.800 0.141 0.000 2.176 166 G HA2 -0.233 3.714 3.960 -0.021 0.000 0.253 166 G HA3 -0.233 3.714 3.960 -0.021 0.000 0.253 166 G C -0.063 174.839 174.900 0.003 0.000 0.979 166 G CA -0.150 44.979 45.100 0.049 0.000 0.641 166 G HN 0.583 nan 8.290 nan 0.000 0.530 167 E N 0.917 121.103 120.200 -0.023 0.000 2.256 167 E HA 0.503 4.841 4.350 -0.021 0.000 0.267 167 E C -2.378 174.197 176.600 -0.042 0.000 0.892 167 E CA -1.891 54.478 56.400 -0.053 0.000 0.775 167 E CB 2.372 32.009 29.700 -0.105 0.000 1.207 167 E HN 0.194 nan 8.360 nan 0.000 0.420 168 P HA 0.188 nan 4.420 nan 0.000 0.277 168 P C -0.768 176.525 177.300 -0.012 0.000 1.240 168 P CA -0.548 62.547 63.100 -0.009 0.000 0.798 168 P CB 0.746 32.443 31.700 -0.004 0.000 0.979 169 L N 3.549 124.783 121.223 0.018 0.000 2.453 169 L HA 0.296 4.623 4.340 -0.021 0.000 0.261 169 L C -1.697 175.194 176.870 0.035 0.000 1.179 169 L CA -1.602 53.262 54.840 0.039 0.000 0.813 169 L CB -0.991 41.125 42.059 0.094 0.000 1.110 169 L HN 0.359 nan 8.230 nan 0.000 0.466 170 P HA 0.016 nan 4.420 nan 0.000 0.262 170 P C -0.162 177.169 177.300 0.051 0.000 1.199 170 P CA -0.027 63.093 63.100 0.033 0.000 0.763 170 P CB 0.544 32.264 31.700 0.033 0.000 0.790 171 Q N 2.990 122.816 119.800 0.042 0.000 2.045 171 Q HA -0.236 4.091 4.340 -0.021 0.000 0.206 171 Q C 2.219 178.275 176.000 0.094 0.000 0.991 171 Q CA 1.523 57.360 55.803 0.056 0.000 0.851 171 Q CB -0.335 28.417 28.738 0.022 0.000 0.911 171 Q HN 0.515 nan 8.270 nan 0.000 0.418 172 R N 0.722 121.267 120.500 0.074 0.000 2.094 172 R HA -0.117 4.210 4.340 -0.021 0.000 0.239 172 R C 1.942 178.337 176.300 0.159 0.000 1.137 172 R CA 2.147 58.312 56.100 0.109 0.000 0.943 172 R CB -1.798 28.543 30.300 0.068 0.000 0.850 172 R HN 0.163 nan 8.270 nan 0.000 0.433 173 T N 2.715 117.332 114.554 0.104 0.000 2.684 173 T HA -0.111 4.227 4.350 -0.021 0.000 0.267 173 T C 1.925 176.679 174.700 0.091 0.000 1.036 173 T CA 1.524 63.675 62.100 0.085 0.000 1.148 173 T CB -0.380 68.522 68.868 0.058 0.000 0.863 173 T HN 0.199 nan 8.240 nan 0.000 0.436 174 L N 0.739 122.024 121.223 0.104 0.000 2.079 174 L HA 0.003 4.331 4.340 -0.021 0.000 0.210 174 L C 1.997 178.929 176.870 0.104 0.000 1.081 174 L CA 1.598 56.497 54.840 0.099 0.000 0.752 174 L CB -0.842 41.278 42.059 0.103 0.000 0.896 174 L HN 0.261 nan 8.230 nan 0.000 0.433 175 F N 0.208 120.165 119.950 0.011 0.000 2.113 175 F HA -0.132 4.394 4.527 -0.000 0.000 0.297 175 F C 2.360 178.154 175.800 -0.010 0.000 1.103 175 F CA 1.682 59.681 58.000 -0.001 0.000 1.248 175 F CB -0.256 38.744 39.000 -0.000 0.000 0.999 175 F HN 0.111 nan 8.300 nan 0.000 0.475 176 E N 0.725 120.876 120.200 -0.082 0.000 2.077 176 E HA -0.182 4.155 4.350 -0.021 0.000 0.193 176 E C 2.422 178.920 176.600 -0.170 0.000 0.989 176 E CA 1.174 57.473 56.400 -0.167 0.000 0.800 176 E CB -0.840 28.873 29.700 0.021 0.000 0.746 176 E HN 0.498 nan 8.360 nan 0.000 0.452 177 A N 1.353 124.129 122.820 -0.073 0.000 1.877 177 A HA -0.157 4.151 4.320 -0.021 0.000 0.216 177 A C 2.343 179.884 177.584 -0.071 0.000 1.186 177 A CA 1.182 53.210 52.037 -0.017 0.000 0.620 177 A CB -0.703 18.328 19.000 0.052 0.000 0.822 177 A HN 0.175 nan 8.150 nan 0.000 0.443 178 I N -0.331 120.156 120.570 -0.139 0.000 2.226 178 I HA -0.221 3.936 4.170 -0.021 0.000 0.245 178 I C 2.361 178.299 176.117 -0.300 0.000 1.100 178 I CA 1.250 62.439 61.300 -0.185 0.000 1.374 178 I CB -0.345 37.558 38.000 -0.162 0.000 1.057 178 I HN 0.321 nan 8.210 nan 0.000 0.413 179 E N 0.424 120.347 120.200 -0.462 0.000 2.153 179 E HA -0.246 4.091 4.350 -0.021 0.000 0.194 179 E C 1.946 178.223 176.600 -0.538 0.000 0.988 179 E CA 1.122 57.143 56.400 -0.632 0.000 0.811 179 E CB -0.082 29.188 29.700 -0.718 0.000 0.746 179 E HN 0.435 nan 8.360 nan 0.000 0.466 180 E N 0.418 120.473 120.200 -0.242 0.000 2.112 180 E HA 0.031 4.369 4.350 -0.021 0.000 0.190 180 E C 1.730 178.349 176.600 0.032 0.000 0.979 180 E CA 0.923 57.305 56.400 -0.031 0.000 0.814 180 E CB -0.101 29.652 29.700 0.089 0.000 0.762 180 E HN 0.187 nan 8.360 nan 0.000 0.460 181 A N 0.188 122.996 122.820 -0.020 0.000 2.168 181 A HA -0.093 4.214 4.320 -0.021 0.000 0.215 181 A C 1.708 179.202 177.584 -0.151 0.000 1.152 181 A CA 1.009 52.997 52.037 -0.082 0.000 0.716 181 A CB -0.119 18.723 19.000 -0.264 0.000 0.794 181 A HN 0.073 nan 8.150 nan 0.000 0.465 182 K N -1.204 119.101 120.400 -0.159 0.000 2.172 182 K HA 0.071 4.379 4.320 -0.021 0.000 0.203 182 K C 0.793 177.411 176.600 0.031 0.000 1.040 182 K CA 0.767 56.993 56.287 -0.101 0.000 0.974 182 K CB -0.115 32.297 32.500 -0.146 0.000 0.857 182 K HN 0.677 nan 8.250 nan 0.000 0.464 183 H N 0.170 119.151 119.070 -0.148 0.000 2.669 183 H HA 0.077 4.619 4.556 -0.022 0.000 0.297 183 H C 0.227 175.349 175.328 -0.342 0.000 1.071 183 H CA -0.784 55.117 56.048 -0.244 0.000 1.182 183 H CB -0.387 29.187 29.762 -0.314 0.000 1.343 183 H HN 0.220 nan 8.280 nan 0.000 0.582 184 C N -0.074 119.227 119.300 0.002 0.000 2.454 184 C HA 0.286 4.733 4.460 -0.021 0.000 0.336 184 C C 1.180 176.233 174.990 0.105 0.000 1.189 184 C CA -0.775 58.330 59.018 0.144 0.000 1.877 184 C CB 2.064 29.987 27.740 0.305 0.000 2.348 184 C HN 0.510 nan 8.230 nan 0.000 0.508 185 D N 1.319 121.800 120.400 0.135 0.000 2.423 185 D HA 0.352 4.979 4.640 -0.021 0.000 0.208 185 D C 0.374 176.730 176.300 0.092 0.000 1.068 185 D CA 0.593 54.644 54.000 0.085 0.000 0.860 185 D CB 0.216 41.059 40.800 0.072 0.000 0.992 185 D HN 1.057 nan 8.370 nan 0.000 0.504 186 A N -0.217 122.682 122.820 0.133 0.000 2.427 186 A HA 0.601 4.908 4.320 -0.021 0.000 0.298 186 A C -2.003 175.702 177.584 0.202 0.000 1.036 186 A CA -0.783 51.332 52.037 0.131 0.000 0.701 186 A CB 1.272 20.322 19.000 0.084 0.000 1.250 186 A HN 0.101 nan 8.150 nan 0.000 0.412 187 F N 2.794 122.763 119.950 0.030 0.000 2.499 187 F HA 0.664 5.179 4.527 -0.021 0.000 0.333 187 F C -0.366 175.491 175.800 0.095 0.000 1.138 187 F CA -0.547 57.477 58.000 0.040 0.000 0.945 187 F CB 1.741 40.731 39.000 -0.017 0.000 1.181 187 F HN 0.621 nan 8.300 nan 0.000 0.435 188 M N 7.594 127.086 119.600 -0.180 0.000 2.181 188 M HA 0.608 5.075 4.480 -0.021 0.000 0.323 188 M C -1.876 174.350 176.300 -0.122 0.000 1.004 188 M CA -0.617 54.651 55.300 -0.053 0.000 0.941 188 M CB 1.262 33.833 32.600 -0.050 0.000 1.579 188 M HN 0.310 nan 8.290 nan 0.000 0.427 189 V N 5.575 125.514 119.914 0.041 0.000 2.509 189 V HA 0.534 4.641 4.120 -0.021 0.000 0.284 189 V C -0.486 175.602 176.094 -0.009 0.000 1.047 189 V CA -0.576 61.785 62.300 0.102 0.000 0.952 189 V CB 1.559 33.512 31.823 0.217 0.000 0.988 189 V HN 0.701 nan 8.190 nan 0.000 0.469 190 V N 2.909 122.822 119.914 -0.002 0.000 2.525 190 V HA 0.697 4.805 4.120 -0.021 0.000 0.299 190 V C 0.670 176.736 176.094 -0.046 0.000 1.034 190 V CA -0.062 62.207 62.300 -0.052 0.000 0.863 190 V CB 1.227 33.003 31.823 -0.079 0.000 0.999 190 V HN 1.179 nan 8.190 nan 0.000 0.423 191 G N 3.393 112.165 108.800 -0.047 0.000 2.371 191 G HA2 -0.177 3.770 3.960 -0.021 0.000 0.299 191 G HA3 -0.177 3.770 3.960 -0.021 0.000 0.299 191 G C 0.011 174.912 174.900 0.002 0.000 1.014 191 G CA 0.855 45.934 45.100 -0.034 0.000 1.097 191 G HN 1.137 nan 8.290 nan 0.000 0.512 192 S N -1.163 114.561 115.700 0.040 0.000 2.548 192 S HA 0.702 5.159 4.470 -0.021 0.000 0.276 192 S C 1.235 175.905 174.600 0.118 0.000 1.129 192 S CA 0.593 58.852 58.200 0.099 0.000 0.931 192 S CB 1.423 64.731 63.200 0.180 0.000 1.068 192 S HN 1.368 nan 8.310 nan 0.000 0.480 193 S N 3.978 119.760 115.700 0.136 0.000 2.489 193 S HA 0.156 4.613 4.470 -0.021 0.000 0.228 193 S C 0.934 175.639 174.600 0.176 0.000 0.995 193 S CA 0.357 58.642 58.200 0.140 0.000 0.934 193 S CB -0.909 62.381 63.200 0.149 0.000 0.771 193 S HN 1.044 nan 8.310 nan 0.000 0.522 194 L N 0.488 121.836 121.223 0.209 0.000 3.634 194 L HA -0.179 4.149 4.340 -0.021 0.000 0.423 194 L C 1.190 178.194 176.870 0.223 0.000 1.253 194 L CA 0.289 55.257 54.840 0.213 0.000 0.885 194 L CB -1.982 40.206 42.059 0.216 0.000 1.789 194 L HN 0.480 nan 8.230 nan 0.000 0.904 195 V N -3.835 116.225 119.914 0.244 0.000 2.922 195 V HA 0.225 4.332 4.120 -0.021 0.000 0.242 195 V C 1.211 177.536 176.094 0.385 0.000 1.094 195 V CA 0.884 63.367 62.300 0.304 0.000 1.106 195 V CB 0.977 32.953 31.823 0.254 0.000 0.799 195 V HN 0.203 nan 8.190 nan 0.000 0.474 196 V N 1.735 121.835 119.914 0.311 0.000 2.508 196 V HA 0.434 4.541 4.120 -0.021 0.000 0.281 196 V C -0.472 175.780 176.094 0.263 0.000 1.041 196 V CA -0.266 62.236 62.300 0.337 0.000 1.016 196 V CB 0.254 32.241 31.823 0.273 0.000 0.984 196 V HN 0.440 nan 8.190 nan 0.000 0.478 197 Y N 6.930 127.329 120.300 0.166 0.000 2.534 197 Y HA 0.585 5.121 4.550 -0.023 0.000 0.329 197 Y C -0.943 175.034 175.900 0.128 0.000 1.154 197 Y CA -1.896 56.284 58.100 0.132 0.000 1.192 197 Y CB 1.299 39.805 38.460 0.076 0.000 1.275 197 Y HN 0.517 nan 8.280 nan 0.000 0.491 198 P HA 0.080 nan 4.420 nan 0.000 0.249 198 P C 0.631 177.955 177.300 0.040 0.000 1.229 198 P CA 0.773 63.978 63.100 0.175 0.000 0.788 198 P CB 0.082 31.871 31.700 0.148 0.000 1.072 199 A N 1.476 124.356 122.820 0.101 0.000 1.940 199 A HA -0.048 4.259 4.320 -0.021 0.000 0.219 199 A C 2.359 179.941 177.584 -0.004 0.000 1.176 199 A CA 1.749 53.883 52.037 0.163 0.000 0.631 199 A CB -1.271 17.910 19.000 0.302 0.000 0.814 199 A HN 0.270 nan 8.150 nan 0.000 0.446 200 A N -0.822 121.827 122.820 -0.286 0.000 2.216 200 A HA -0.011 4.297 4.320 -0.021 0.000 0.214 200 A C 1.785 179.087 177.584 -0.470 0.000 1.160 200 A CA 1.745 53.491 52.037 -0.485 0.000 0.725 200 A CB -0.350 18.154 19.000 -0.825 0.000 0.784 200 A HN 0.530 nan 8.150 nan 0.000 0.472 201 E N -0.058 119.902 120.200 -0.400 0.000 2.216 201 E HA 0.016 4.354 4.350 -0.021 0.000 0.192 201 E C 1.714 178.242 176.600 -0.120 0.000 0.988 201 E CA 0.416 56.738 56.400 -0.129 0.000 0.834 201 E CB -0.328 29.362 29.700 -0.017 0.000 0.772 201 E HN 0.628 nan 8.360 nan 0.000 0.479 202 L N 0.607 121.691 121.223 -0.231 0.000 2.042 202 L HA -0.135 4.192 4.340 -0.021 0.000 0.210 202 L C -0.694 175.788 176.870 -0.647 0.000 1.076 202 L CA 1.394 56.027 54.840 -0.345 0.000 0.749 202 L CB -1.329 40.588 42.059 -0.237 0.000 0.893 202 L HN 0.199 nan 8.230 nan 0.000 0.432 203 P HA -0.192 nan 4.420 nan 0.000 0.215 203 P C 1.140 178.049 177.300 -0.653 0.000 1.153 203 P CA 1.512 64.187 63.100 -0.708 0.000 0.853 203 P CB -0.048 31.425 31.700 -0.379 0.000 0.788 204 Y N -1.098 118.961 120.300 -0.402 0.000 2.314 204 Y HA -0.053 4.485 4.550 -0.022 0.000 0.293 204 Y C 2.206 177.933 175.900 -0.289 0.000 1.129 204 Y CA 0.786 58.711 58.100 -0.293 0.000 1.201 204 Y CB -1.054 37.305 38.460 -0.169 0.000 0.999 204 Y HN -0.095 nan 8.280 nan 0.000 0.541 205 I N -0.705 119.759 120.570 -0.176 0.000 2.756 205 I HA -0.243 3.915 4.170 -0.021 0.000 0.262 205 I C 2.261 178.215 176.117 -0.272 0.000 1.225 205 I CA 1.041 62.226 61.300 -0.192 0.000 1.472 205 I CB -0.322 37.562 38.000 -0.195 0.000 1.094 205 I HN 0.206 nan 8.210 nan 0.000 0.454 206 A N 0.074 122.627 122.820 -0.445 0.000 1.956 206 A HA -0.039 4.269 4.320 -0.021 0.000 0.212 206 A C 2.310 179.720 177.584 -0.291 0.000 1.188 206 A CA 0.445 52.226 52.037 -0.427 0.000 0.675 206 A CB -0.127 18.405 19.000 -0.779 0.000 0.845 206 A HN 0.046 nan 8.150 nan 0.000 0.455 207 K N 0.482 120.681 120.400 -0.334 0.000 2.097 207 K HA -0.138 4.169 4.320 -0.021 0.000 0.206 207 K C 2.257 178.763 176.600 -0.158 0.000 1.049 207 K CA 1.924 58.050 56.287 -0.268 0.000 0.933 207 K CB -0.321 31.959 32.500 -0.367 0.000 0.717 207 K HN 0.446 nan 8.250 nan 0.000 0.442 208 K N 0.108 120.432 120.400 -0.127 0.000 2.116 208 K HA 0.129 4.436 4.320 -0.021 0.000 0.203 208 K C 2.048 178.606 176.600 -0.070 0.000 1.052 208 K CA 1.251 57.493 56.287 -0.075 0.000 0.952 208 K CB -0.733 31.738 32.500 -0.048 0.000 0.729 208 K HN 0.294 nan 8.250 nan 0.000 0.446 209 A N -0.111 122.656 122.820 -0.088 0.000 2.209 209 A HA 0.439 4.747 4.320 -0.021 0.000 0.212 209 A C 1.515 179.067 177.584 -0.053 0.000 1.158 209 A CA 0.987 52.986 52.037 -0.064 0.000 0.742 209 A CB -0.803 18.155 19.000 -0.070 0.000 0.790 209 A HN 1.715 nan 8.150 nan 0.000 0.472 210 G N -1.637 107.124 108.800 -0.065 0.000 2.884 210 G HA2 0.410 4.357 3.960 -0.021 0.000 0.261 210 G HA3 0.410 4.357 3.960 -0.021 0.000 0.261 210 G C -0.291 174.586 174.900 -0.037 0.000 1.025 210 G CA -0.021 45.050 45.100 -0.048 0.000 1.228 210 G HN 1.763 nan 8.290 nan 0.000 0.558 211 A N 0.365 123.157 122.820 -0.045 0.000 2.520 211 A HA 1.076 5.383 4.320 -0.021 0.000 0.298 211 A C 0.107 177.688 177.584 -0.006 0.000 1.051 211 A CA 0.518 52.550 52.037 -0.009 0.000 0.690 211 A CB 0.959 19.965 19.000 0.010 0.000 1.281 211 A HN 2.176 nan 8.150 nan 0.000 0.402 212 K N 2.362 122.779 120.400 0.028 0.000 2.448 212 K HA 0.550 4.857 4.320 -0.021 0.000 0.278 212 K C -0.098 176.543 176.600 0.069 0.000 1.009 212 K CA 0.219 56.528 56.287 0.036 0.000 0.995 212 K CB -0.090 32.438 32.500 0.047 0.000 0.917 212 K HN 0.662 nan 8.250 nan 0.000 0.481 213 M N 2.557 122.194 119.600 0.062 0.000 2.294 213 M HA 0.562 5.029 4.480 -0.021 0.000 0.335 213 M C -0.627 175.880 176.300 0.346 0.000 1.079 213 M CA -1.023 54.366 55.300 0.148 0.000 0.982 213 M CB 0.677 33.174 32.600 -0.173 0.000 1.651 213 M HN 0.570 nan 8.290 nan 0.000 0.437 214 I N 4.013 124.840 120.570 0.427 0.000 2.533 214 I HA 0.564 4.721 4.170 -0.021 0.000 0.290 214 I C -0.928 175.228 176.117 0.064 0.000 1.056 214 I CA -0.662 60.776 61.300 0.230 0.000 1.057 214 I CB 2.885 40.942 38.000 0.095 0.000 1.240 214 I HN 0.656 nan 8.210 nan 0.000 0.423 215 I N 6.763 127.185 120.570 -0.246 0.000 2.468 215 I HA 0.442 4.599 4.170 -0.021 0.000 0.285 215 I C -1.390 174.564 176.117 -0.272 0.000 1.039 215 I CA -0.592 60.400 61.300 -0.513 0.000 1.074 215 I CB 1.564 38.768 38.000 -1.327 0.000 1.228 215 I HN 0.220 nan 8.210 nan 0.000 0.436 216 V N 6.921 126.728 119.914 -0.178 0.000 2.328 216 V HA 0.538 4.646 4.120 -0.021 0.000 0.278 216 V C -0.506 175.524 176.094 -0.106 0.000 1.021 216 V CA -0.453 61.778 62.300 -0.116 0.000 0.838 216 V CB 1.225 32.998 31.823 -0.083 0.000 0.999 216 V HN 0.761 nan 8.190 nan 0.000 0.447 217 N N 2.692 121.336 118.700 -0.094 0.000 2.367 217 N HA 0.571 5.298 4.740 -0.021 0.000 0.278 217 N C 0.601 176.083 175.510 -0.047 0.000 1.117 217 N CA 0.048 53.058 53.050 -0.067 0.000 0.867 217 N CB 2.121 40.566 38.487 -0.070 0.000 1.649 217 N HN 0.502 nan 8.380 nan 0.000 0.479 218 A N 1.642 124.443 122.820 -0.032 0.000 2.076 218 A HA -0.073 4.234 4.320 -0.021 0.000 0.220 218 A C 0.241 177.817 177.584 -0.014 0.000 1.160 218 A CA 1.511 53.535 52.037 -0.022 0.000 0.653 218 A CB -0.641 18.349 19.000 -0.017 0.000 0.801 218 A HN 0.725 nan 8.150 nan 0.000 0.455 219 E N -1.182 119.011 120.200 -0.012 0.000 2.433 219 E HA 0.498 4.835 4.350 -0.021 0.000 0.278 219 E C -3.268 173.329 176.600 -0.005 0.000 0.976 219 E CA -2.569 53.830 56.400 -0.002 0.000 0.793 219 E CB 1.314 31.022 29.700 0.014 0.000 1.311 219 E HN 0.019 nan 8.360 nan 0.000 0.460 220 P HA 0.049 nan 4.420 nan 0.000 0.275 220 P C -0.272 177.045 177.300 0.028 0.000 1.227 220 P CA 0.037 63.141 63.100 0.006 0.000 0.781 220 P CB 1.061 32.771 31.700 0.016 0.000 0.906 221 T N -0.953 113.621 114.554 0.033 0.000 2.948 221 T HA 0.382 4.720 4.350 -0.021 0.000 0.285 221 T C 1.110 175.874 174.700 0.107 0.000 1.019 221 T CA -0.814 61.331 62.100 0.076 0.000 1.013 221 T CB 0.677 69.596 68.868 0.084 0.000 1.117 221 T HN 0.043 nan 8.240 nan 0.000 0.533 222 M N 0.781 120.464 119.600 0.138 0.000 2.619 222 M HA 0.353 4.820 4.480 -0.021 0.000 0.251 222 M C 1.700 178.118 176.300 0.195 0.000 1.106 222 M CA 0.303 55.693 55.300 0.149 0.000 1.086 222 M CB -0.842 31.847 32.600 0.149 0.000 1.465 222 M HN 0.894 nan 8.290 nan 0.000 0.506 223 A N -1.452 121.509 122.820 0.236 0.000 2.500 223 A HA 0.196 4.503 4.320 -0.021 0.000 0.267 223 A C 1.189 178.964 177.584 0.318 0.000 1.290 223 A CA -0.148 52.060 52.037 0.286 0.000 0.928 223 A CB -0.336 18.864 19.000 0.335 0.000 1.066 223 A HN 0.215 nan 8.150 nan 0.000 0.516 224 D N 1.338 121.892 120.400 0.256 0.000 2.097 224 D HA -0.100 4.528 4.640 -0.021 0.000 0.195 224 D C -0.665 175.796 176.300 0.267 0.000 0.989 224 D CA 1.377 55.541 54.000 0.273 0.000 0.827 224 D CB -1.343 39.526 40.800 0.116 0.000 0.966 224 D HN 0.272 nan 8.370 nan 0.000 0.456 225 P HA -0.152 nan 4.420 nan 0.000 0.218 225 P C 1.776 179.101 177.300 0.041 0.000 1.150 225 P CA 0.993 64.148 63.100 0.092 0.000 0.841 225 P CB -0.276 31.471 31.700 0.079 0.000 0.784 226 I N -6.588 113.959 120.570 -0.038 0.000 2.928 226 I HA 0.027 4.185 4.170 -0.021 0.000 0.266 226 I C 0.417 176.353 176.117 -0.301 0.000 1.234 226 I CA 0.420 61.575 61.300 -0.241 0.000 1.483 226 I CB -0.629 37.050 38.000 -0.535 0.000 1.097 226 I HN -0.304 nan 8.210 nan 0.000 0.455 227 F N 2.960 122.865 119.950 -0.076 0.000 2.412 227 F HA 0.179 4.694 4.527 -0.021 0.000 0.348 227 F C 1.343 177.128 175.800 -0.024 0.000 1.102 227 F CA -0.219 57.753 58.000 -0.047 0.000 1.196 227 F CB 0.403 39.384 39.000 -0.031 0.000 1.144 227 F HN -0.035 nan 8.300 nan 0.000 0.541 228 D N 1.235 121.721 120.400 0.143 0.000 2.224 228 D HA -0.046 4.581 4.640 -0.021 0.000 0.205 228 D C 0.171 176.527 176.300 0.094 0.000 0.965 228 D CA 1.075 55.126 54.000 0.086 0.000 0.852 228 D CB 0.444 41.278 40.800 0.056 0.000 0.947 228 D HN 0.194 nan 8.370 nan 0.000 0.494 229 V N -0.506 119.485 119.914 0.128 0.000 2.655 229 V HA 0.557 4.664 4.120 -0.021 0.000 0.301 229 V C -1.252 174.868 176.094 0.044 0.000 1.082 229 V CA -0.566 61.778 62.300 0.073 0.000 0.899 229 V CB 1.475 33.328 31.823 0.050 0.000 1.014 229 V HN 0.006 nan 8.190 nan 0.000 0.429 230 K N 6.585 126.990 120.400 0.009 0.000 2.292 230 K HA 0.886 5.194 4.320 -0.021 0.000 0.257 230 K C -1.070 175.503 176.600 -0.046 0.000 0.940 230 K CA -0.373 55.883 56.287 -0.052 0.000 0.811 230 K CB 1.743 34.218 32.500 -0.041 0.000 1.120 230 K HN 0.809 nan 8.250 nan 0.000 0.428 231 I N 2.551 123.080 120.570 -0.069 0.000 2.418 231 I HA 0.393 4.550 4.170 -0.021 0.000 0.287 231 I C -0.113 175.972 176.117 -0.054 0.000 1.008 231 I CA -0.844 60.426 61.300 -0.049 0.000 1.104 231 I CB 2.009 39.982 38.000 -0.045 0.000 1.264 231 I HN 0.730 nan 8.210 nan 0.000 0.438 232 I N 6.729 127.277 120.570 -0.037 0.000 2.257 232 I HA 0.546 4.703 4.170 -0.021 0.000 0.290 232 I C 0.183 176.284 176.117 -0.027 0.000 1.137 232 I CA 0.359 61.640 61.300 -0.032 0.000 1.255 232 I CB -0.266 37.722 38.000 -0.021 0.000 1.485 232 I HN 0.727 nan 8.210 nan 0.000 0.534 233 G N 5.683 114.463 108.800 -0.033 0.000 2.911 233 G HA2 0.469 4.416 3.960 -0.021 0.000 0.299 233 G HA3 0.469 4.416 3.960 -0.021 0.000 0.299 233 G C -1.515 173.365 174.900 -0.032 0.000 1.283 233 G CA -0.786 44.297 45.100 -0.028 0.000 0.805 233 G HN 0.336 nan 8.290 nan 0.000 0.548 234 K N 0.480 120.862 120.400 -0.030 0.000 2.265 234 K HA 0.533 4.841 4.320 -0.021 0.000 0.267 234 K C 1.020 177.595 176.600 -0.043 0.000 0.994 234 K CA -0.121 56.145 56.287 -0.035 0.000 0.860 234 K CB 2.139 34.622 32.500 -0.027 0.000 1.099 234 K HN 0.486 nan 8.250 nan 0.000 0.448 235 A N 3.213 125.998 122.820 -0.059 0.000 1.929 235 A HA -0.238 4.070 4.320 -0.021 0.000 0.221 235 A C 2.046 179.591 177.584 -0.065 0.000 1.211 235 A CA 2.500 54.491 52.037 -0.077 0.000 0.657 235 A CB -1.194 17.736 19.000 -0.117 0.000 0.827 235 A HN 0.966 nan 8.150 nan 0.000 0.462 236 G N -1.366 107.402 108.800 -0.054 0.000 2.470 236 G HA2 -0.094 3.854 3.960 -0.021 0.000 0.220 236 G HA3 -0.094 3.854 3.960 -0.021 0.000 0.220 236 G C 1.373 176.268 174.900 -0.009 0.000 1.121 236 G CA 1.071 46.156 45.100 -0.025 0.000 0.766 236 G HN 0.722 nan 8.290 nan 0.000 0.553 237 E N -0.629 119.562 120.200 -0.015 0.000 2.244 237 E HA 0.091 4.428 4.350 -0.021 0.000 0.196 237 E C 2.560 179.153 176.600 -0.012 0.000 0.939 237 E CA 0.034 56.429 56.400 -0.009 0.000 0.884 237 E CB 0.277 29.971 29.700 -0.010 0.000 0.850 237 E HN 0.258 nan 8.360 nan 0.000 0.481 238 V N 1.948 121.849 119.914 -0.021 0.000 2.283 238 V HA -0.195 3.912 4.120 -0.021 0.000 0.243 238 V C 2.279 178.360 176.094 -0.021 0.000 1.039 238 V CA 1.093 63.380 62.300 -0.022 0.000 1.016 238 V CB -0.372 31.432 31.823 -0.031 0.000 0.650 238 V HN 0.278 nan 8.190 nan 0.000 0.449 239 L N 0.782 121.989 121.223 -0.027 0.000 2.043 239 L HA -0.119 4.208 4.340 -0.021 0.000 0.212 239 L C 0.522 177.388 176.870 -0.006 0.000 1.075 239 L CA 2.571 57.397 54.840 -0.023 0.000 0.752 239 L CB -2.708 39.329 42.059 -0.037 0.000 0.891 239 L HN 0.379 nan 8.230 nan 0.000 0.432 240 P HA -0.173 nan 4.420 nan 0.000 0.217 240 P C 1.433 178.737 177.300 0.006 0.000 1.150 240 P CA 1.396 64.504 63.100 0.013 0.000 0.832 240 P CB -0.036 31.676 31.700 0.020 0.000 0.787 241 K N -0.361 120.039 120.400 0.001 0.000 2.097 241 K HA -0.008 4.299 4.320 -0.021 0.000 0.205 241 K C 2.369 178.968 176.600 -0.001 0.000 1.050 241 K CA 0.975 57.261 56.287 -0.001 0.000 0.938 241 K CB -0.453 32.045 32.500 -0.003 0.000 0.718 241 K HN 0.186 nan 8.250 nan 0.000 0.442 242 I N 0.908 121.476 120.570 -0.004 0.000 2.286 242 I HA -0.253 3.905 4.170 -0.021 0.000 0.248 242 I C 2.131 178.247 176.117 -0.001 0.000 1.115 242 I CA 1.027 62.325 61.300 -0.004 0.000 1.392 242 I CB -0.190 37.805 38.000 -0.008 0.000 1.065 242 I HN -0.087 nan 8.210 nan 0.000 0.418 243 V N 1.442 121.357 119.914 0.001 0.000 2.515 243 V HA -0.233 3.875 4.120 -0.021 0.000 0.250 243 V C 2.403 178.499 176.094 0.004 0.000 1.058 243 V CA 2.059 64.361 62.300 0.004 0.000 1.064 243 V CB -0.844 30.985 31.823 0.010 0.000 0.675 243 V HN 0.611 nan 8.190 nan 0.000 0.461 244 E N 0.594 120.796 120.200 0.003 0.000 2.299 244 E HA -0.221 4.116 4.350 -0.021 0.000 0.193 244 E C 1.933 178.533 176.600 0.001 0.000 0.998 244 E CA 1.068 57.469 56.400 0.002 0.000 0.851 244 E CB -0.142 29.559 29.700 0.002 0.000 0.795 244 E HN 0.535 nan 8.360 nan 0.000 0.492 245 E N 0.883 121.083 120.200 0.001 0.000 2.299 245 E HA -0.013 4.324 4.350 -0.021 0.000 0.193 245 E C 1.721 178.322 176.600 0.002 0.000 0.998 245 E CA 0.436 56.837 56.400 0.001 0.000 0.851 245 E CB 0.288 29.989 29.700 0.001 0.000 0.795 245 E HN 0.181 nan 8.360 nan 0.000 0.492 246 V N 0.527 120.443 119.914 0.002 0.000 2.951 246 V HA -0.040 4.067 4.120 -0.021 0.000 0.255 246 V C 1.847 177.943 176.094 0.003 0.000 1.088 246 V CA 1.242 63.544 62.300 0.003 0.000 1.109 246 V CB -0.172 31.652 31.823 0.002 0.000 0.724 246 V HN 0.183 nan 8.190 nan 0.000 0.471 247 K N 0.664 121.066 120.400 0.002 0.000 2.044 247 K HA -0.121 4.186 4.320 -0.021 0.000 0.204 247 K C 2.321 178.922 176.600 0.002 0.000 1.049 247 K CA 1.255 57.543 56.287 0.002 0.000 0.945 247 K CB -0.188 32.313 32.500 0.001 0.000 0.724 247 K HN 0.339 nan 8.250 nan 0.000 0.440 248 R N 1.756 122.257 120.500 0.001 0.000 2.081 248 R HA -0.130 4.197 4.340 -0.021 0.000 0.235 248 R C 2.273 178.574 176.300 0.002 0.000 1.131 248 R CA 1.751 57.852 56.100 0.001 0.000 0.960 248 R CB -1.481 28.820 30.300 0.001 0.000 0.856 248 R HN 0.106 nan 8.270 nan 0.000 0.436 249 L N 0.701 121.926 121.223 0.003 0.000 1.961 249 L HA 0.183 4.511 4.340 -0.021 0.000 0.209 249 L C 2.457 179.329 176.870 0.003 0.000 1.075 249 L CA 2.529 57.371 54.840 0.003 0.000 0.749 249 L CB -2.344 39.718 42.059 0.004 0.000 0.890 249 L HN 0.749 nan 8.230 nan 0.000 0.433 250 R N 0.000 120.502 120.500 0.003 0.000 2.786 250 R HA 0.000 4.327 4.340 -0.021 0.000 0.208 250 R CA 0.000 56.102 56.100 0.003 0.000 0.921 250 R CB 0.000 30.302 30.300 0.003 0.000 0.687 250 R HN 0.000 nan 8.270 nan 0.000 0.535