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 3h2z_1_A DATA FIRST_RESID 2 DATA SEQUENCE KALHFGAGNI GRGFIGKLLA DAGIQLTFAD VNQVVLDALN ARHSYQVHVV DATA SEQUENCE GETEQVDTVS GVNAVSSIGD DVVDLIAQVD LVTTAVGPVV LERIAPAIAK DATA SEQUENCE GLVKRKEQGN ESPLNIIACE NXVRGTTQLK GHVXNALPED AKAWVEEHVG DATA SEQUENCE FVDSAVDRIV PPXXXXXNDP LEVTVETFSE WIVDKTQFKG ALPNIPGXEL DATA SEQUENCE TDNLXAFVER KLFTLNTGHA ITAYLGKLAG HQTIRDAILD EKIRAVVKGA DATA SEQUENCE XEESGAVLIK RYGFDADKHA AYIQKILGRF ENPYLKDDVE RVGRQPLRKL DATA SEQUENCE SAGDRLIKPL LGTLEYSLPH KNLIQGIAGA XHFRSEDDPQ AQELAALIAD DATA SEQUENCE KGPQAALAQI SGLDANSEVV SEAVTAYKAX Q 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.592 176.600 -0.013 0.000 0.988 2 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 2 K CB 0.000 32.492 32.500 -0.012 0.000 1.064 3 A N 1.891 124.694 122.820 -0.028 0.000 2.475 3 A HA 0.834 5.154 4.320 -0.001 0.000 0.301 3 A C -1.939 175.604 177.584 -0.068 0.000 1.059 3 A CA -0.672 51.349 52.037 -0.027 0.000 0.710 3 A CB 1.503 20.498 19.000 -0.009 0.000 1.288 3 A HN 0.519 nan 8.150 nan 0.000 0.408 4 L N 2.013 123.196 121.223 -0.067 0.000 2.333 4 L HA 0.540 4.879 4.340 -0.001 0.000 0.280 4 L C -0.659 176.138 176.870 -0.122 0.000 1.004 4 L CA -0.121 54.632 54.840 -0.145 0.000 0.820 4 L CB 1.417 43.369 42.059 -0.178 0.000 1.247 4 L HN 0.816 nan 8.230 nan 0.000 0.416 5 H N 5.216 124.124 119.070 -0.270 0.000 2.587 5 H HA 0.341 4.896 4.556 -0.001 0.000 0.325 5 H C -1.512 173.768 175.328 -0.080 0.000 1.012 5 H CA -0.558 55.401 56.048 -0.149 0.000 1.213 5 H CB 0.836 30.453 29.762 -0.242 0.000 1.431 5 H HN 0.573 nan 8.280 nan 0.000 0.492 6 F N 2.632 122.280 119.950 -0.503 0.000 2.438 6 F HA 0.337 4.864 4.527 -0.001 0.000 0.356 6 F C 1.109 176.680 175.800 -0.381 0.000 1.099 6 F CA 0.925 58.753 58.000 -0.287 0.000 1.185 6 F CB 1.520 40.411 39.000 -0.181 0.000 1.115 6 F HN 0.865 nan 8.300 nan 0.000 0.526 7 G N 2.500 111.385 108.800 0.142 0.000 2.798 7 G HA2 0.182 4.141 3.960 -0.001 0.000 0.658 7 G HA3 0.182 4.141 3.960 -0.001 0.000 0.658 7 G C -0.269 174.837 174.900 0.345 0.000 1.148 7 G CA -0.569 44.646 45.100 0.192 0.000 1.200 7 G HN 1.104 nan 8.290 nan 0.000 0.519 8 A N 1.315 124.248 122.820 0.188 0.000 2.988 8 A HA 0.739 5.059 4.320 -0.001 0.000 0.288 8 A C 1.467 178.984 177.584 -0.111 0.000 1.385 8 A CA 1.111 53.126 52.037 -0.036 0.000 1.001 8 A CB -0.223 18.609 19.000 -0.280 0.000 1.071 8 A HN 1.905 nan 8.150 nan 0.000 0.608 9 G N -0.509 108.296 108.800 0.008 0.000 2.509 9 G HA2 0.257 4.216 3.960 -0.001 0.000 0.269 9 G HA3 0.257 4.216 3.960 -0.001 0.000 0.269 9 G C 0.676 175.564 174.900 -0.021 0.000 1.416 9 G CA -0.325 44.767 45.100 -0.013 0.000 1.052 9 G HN 0.295 nan 8.290 nan 0.000 0.542 10 N N -0.540 118.162 118.700 0.005 0.000 2.120 10 N HA -0.107 4.632 4.740 -0.001 0.000 0.188 10 N C 2.217 177.767 175.510 0.068 0.000 1.024 10 N CA 0.584 53.645 53.050 0.019 0.000 0.852 10 N CB -0.151 38.357 38.487 0.035 0.000 1.003 10 N HN 0.298 nan 8.380 nan 0.000 0.424 11 I N 0.524 121.153 120.570 0.098 0.000 2.179 11 I HA -0.117 4.053 4.170 -0.001 0.000 0.242 11 I C 2.361 178.540 176.117 0.103 0.000 1.088 11 I CA 1.128 62.517 61.300 0.147 0.000 1.357 11 I CB -1.659 36.431 38.000 0.150 0.000 1.051 11 I HN 0.105 nan 8.210 nan 0.000 0.409 12 G N 0.919 109.783 108.800 0.107 0.000 2.421 12 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.216 12 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.216 12 G C 1.890 176.845 174.900 0.092 0.000 1.171 12 G CA 0.368 45.497 45.100 0.049 0.000 0.775 12 G HN 0.336 nan 8.290 nan 0.000 0.543 13 R N -0.151 120.374 120.500 0.043 0.000 2.093 13 R HA 0.040 4.379 4.340 -0.001 0.000 0.224 13 R C 2.730 179.184 176.300 0.257 0.000 1.101 13 R CA 0.921 57.043 56.100 0.037 0.000 0.979 13 R CB -0.286 29.758 30.300 -0.427 0.000 0.877 13 R HN 0.348 nan 8.270 nan 0.000 0.441 14 G N -0.631 108.276 108.800 0.179 0.000 2.939 14 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.210 14 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.210 14 G C 0.666 175.715 174.900 0.248 0.000 1.160 14 G CA 0.007 45.232 45.100 0.208 0.000 0.770 14 G HN 0.190 nan 8.290 nan 0.000 0.543 15 F N -0.046 119.910 119.950 0.010 0.000 1.965 15 F HA 0.365 4.891 4.527 -0.001 0.000 0.237 15 F C 1.771 177.497 175.800 -0.123 0.000 1.132 15 F CA -0.435 57.535 58.000 -0.050 0.000 1.272 15 F CB -0.451 38.505 39.000 -0.074 0.000 1.657 15 F HN -0.101 nan 8.300 nan 0.000 0.525 16 I N 1.571 121.872 120.570 -0.449 0.000 2.133 16 I HA -0.056 4.113 4.170 -0.001 0.000 0.238 16 I C 2.752 178.652 176.117 -0.360 0.000 1.074 16 I CA 1.866 62.719 61.300 -0.745 0.000 1.342 16 I CB -2.253 35.224 38.000 -0.871 0.000 1.053 16 I HN 0.376 nan 8.210 nan 0.000 0.404 17 G N 0.834 109.427 108.800 -0.345 0.000 2.442 17 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.219 17 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.219 17 G C 1.823 176.752 174.900 0.048 0.000 1.141 17 G CA 1.002 45.999 45.100 -0.172 0.000 0.763 17 G HN 0.383 nan 8.290 nan 0.000 0.554 18 K N 0.013 120.494 120.400 0.135 0.000 2.009 18 K HA 0.010 4.329 4.320 -0.001 0.000 0.210 18 K C 2.506 179.163 176.600 0.095 0.000 1.049 18 K CA 1.044 57.410 56.287 0.133 0.000 0.929 18 K CB -0.310 32.286 32.500 0.159 0.000 0.714 18 K HN 0.335 nan 8.250 nan 0.000 0.440 19 L N 0.979 122.279 121.223 0.128 0.000 2.046 19 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 19 L C 2.449 179.403 176.870 0.141 0.000 1.077 19 L CA 0.978 55.923 54.840 0.174 0.000 0.747 19 L CB -0.407 41.848 42.059 0.326 0.000 0.896 19 L HN 0.264 nan 8.230 nan 0.000 0.432 20 L N -0.401 120.899 121.223 0.128 0.000 1.994 20 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 20 L C 2.896 179.779 176.870 0.022 0.000 1.071 20 L CA 1.390 56.276 54.840 0.076 0.000 0.745 20 L CB -0.781 41.301 42.059 0.040 0.000 0.892 20 L HN 0.246 nan 8.230 nan 0.000 0.431 21 A N -0.264 122.561 122.820 0.008 0.000 1.902 21 A HA -0.220 4.099 4.320 -0.001 0.000 0.217 21 A C 1.876 179.458 177.584 -0.003 0.000 1.181 21 A CA 1.909 53.944 52.037 -0.003 0.000 0.623 21 A CB -0.546 18.457 19.000 0.006 0.000 0.818 21 A HN 0.363 nan 8.150 nan 0.000 0.443 22 D N 0.168 120.574 120.400 0.009 0.000 2.218 22 D HA -0.033 4.607 4.640 -0.001 0.000 0.204 22 D C 1.894 178.195 176.300 0.001 0.000 0.976 22 D CA 1.316 55.317 54.000 0.003 0.000 0.853 22 D CB -0.283 40.526 40.800 0.016 0.000 0.939 22 D HN 0.453 nan 8.370 nan 0.000 0.481 23 A N -0.434 122.390 122.820 0.007 0.000 2.206 23 A HA 0.368 4.688 4.320 -0.001 0.000 0.211 23 A C 1.836 179.411 177.584 -0.015 0.000 1.158 23 A CA 1.166 53.199 52.037 -0.006 0.000 0.761 23 A CB -0.234 18.762 19.000 -0.006 0.000 0.801 23 A HN 0.260 nan 8.150 nan 0.000 0.473 24 G N -1.057 107.735 108.800 -0.014 0.000 2.157 24 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.248 24 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.248 24 G C 0.121 175.010 174.900 -0.019 0.000 0.979 24 G CA 0.138 45.227 45.100 -0.018 0.000 0.650 24 G HN 0.463 nan 8.290 nan 0.000 0.529 25 I N 1.269 121.829 120.570 -0.017 0.000 2.529 25 I HA 0.135 4.305 4.170 -0.001 0.000 0.284 25 I C 1.051 177.153 176.117 -0.025 0.000 1.082 25 I CA -0.138 61.151 61.300 -0.019 0.000 1.406 25 I CB 0.808 38.800 38.000 -0.013 0.000 1.405 25 I HN 0.145 nan 8.210 nan 0.000 0.548 26 Q N 5.695 125.480 119.800 -0.026 0.000 2.300 26 Q HA 0.203 4.542 4.340 -0.001 0.000 0.262 26 Q C -0.821 175.153 176.000 -0.043 0.000 1.109 26 Q CA -0.294 55.492 55.803 -0.029 0.000 0.905 26 Q CB 0.782 29.505 28.738 -0.025 0.000 1.280 26 Q HN 0.341 nan 8.270 nan 0.000 0.426 27 L N 3.045 124.235 121.223 -0.056 0.000 2.307 27 L HA 0.420 4.759 4.340 -0.001 0.000 0.284 27 L C -0.709 176.087 176.870 -0.123 0.000 1.023 27 L CA 0.161 54.925 54.840 -0.127 0.000 0.810 27 L CB 2.013 43.954 42.059 -0.197 0.000 1.231 27 L HN 0.365 nan 8.230 nan 0.000 0.423 28 T N 5.172 119.631 114.554 -0.158 0.000 2.807 28 T HA 0.518 4.868 4.350 -0.001 0.000 0.279 28 T C -0.519 174.065 174.700 -0.192 0.000 0.993 28 T CA -0.062 61.980 62.100 -0.097 0.000 0.970 28 T CB 0.492 69.325 68.868 -0.059 0.000 0.950 28 T HN 0.230 nan 8.240 nan 0.000 0.441 29 F N 1.827 121.783 119.950 0.010 0.000 2.375 29 F HA 0.629 5.156 4.527 -0.001 0.000 0.333 29 F C 0.722 176.463 175.800 -0.098 0.000 1.104 29 F CA -0.725 57.276 58.000 0.001 0.000 1.149 29 F CB 0.929 39.955 39.000 0.043 0.000 1.190 29 F HN 0.589 nan 8.300 nan 0.000 0.533 30 A N 2.599 125.418 122.820 -0.002 0.000 2.343 30 A HA 0.641 4.961 4.320 -0.001 0.000 0.316 30 A C -1.120 176.490 177.584 0.045 0.000 1.104 30 A CA -0.353 51.616 52.037 -0.114 0.000 0.768 30 A CB 1.172 19.832 19.000 -0.566 0.000 1.213 30 A HN 0.752 nan 8.150 nan 0.000 0.456 31 D N 0.663 121.103 120.400 0.067 0.000 2.665 31 D HA 0.329 4.968 4.640 -0.001 0.000 0.287 31 D C 0.322 176.660 176.300 0.063 0.000 1.266 31 D CA 0.165 54.215 54.000 0.083 0.000 0.830 31 D CB 2.318 43.149 40.800 0.052 0.000 1.356 31 D HN 0.594 nan 8.370 nan 0.000 0.437 32 V N -0.695 119.251 119.914 0.053 0.000 3.644 32 V HA 0.298 4.417 4.120 -0.001 0.000 0.267 32 V C 0.635 176.740 176.094 0.018 0.000 1.277 32 V CA -0.100 62.223 62.300 0.037 0.000 1.096 32 V CB -0.123 31.722 31.823 0.036 0.000 0.828 32 V HN 0.349 nan 8.190 nan 0.000 0.446 33 N N 2.067 120.772 118.700 0.008 0.000 2.402 33 N HA 0.044 4.783 4.740 -0.001 0.000 0.259 33 N C 0.969 176.469 175.510 -0.015 0.000 1.167 33 N CA 0.357 53.403 53.050 -0.008 0.000 0.949 33 N CB 1.434 39.909 38.487 -0.020 0.000 1.212 33 N HN 0.461 nan 8.380 nan 0.000 0.493 34 Q N 3.218 123.011 119.800 -0.010 0.000 2.170 34 Q HA -0.047 4.293 4.340 -0.001 0.000 0.203 34 Q C 1.424 177.410 176.000 -0.023 0.000 0.976 34 Q CA 1.316 57.111 55.803 -0.012 0.000 0.858 34 Q CB -0.099 28.635 28.738 -0.006 0.000 0.907 34 Q HN 0.556 nan 8.270 nan 0.000 0.433 35 V N -0.844 119.054 119.914 -0.028 0.000 2.343 35 V HA -0.232 3.887 4.120 -0.001 0.000 0.247 35 V C 2.140 178.201 176.094 -0.055 0.000 1.051 35 V CA 1.636 63.914 62.300 -0.036 0.000 1.036 35 V CB -0.471 31.332 31.823 -0.034 0.000 0.654 35 V HN 0.229 nan 8.190 nan 0.000 0.451 36 V N -0.445 119.427 119.914 -0.069 0.000 2.379 36 V HA -0.185 3.934 4.120 -0.001 0.000 0.245 36 V C 2.254 178.287 176.094 -0.102 0.000 1.044 36 V CA 1.611 63.844 62.300 -0.111 0.000 1.036 36 V CB -0.385 31.355 31.823 -0.139 0.000 0.664 36 V HN 0.430 nan 8.190 nan 0.000 0.453 37 L N -0.232 120.955 121.223 -0.061 0.000 2.012 37 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 37 L C 2.403 179.252 176.870 -0.035 0.000 1.073 37 L CA 1.806 56.626 54.840 -0.033 0.000 0.748 37 L CB -0.824 41.230 42.059 -0.008 0.000 0.891 37 L HN 0.330 nan 8.230 nan 0.000 0.431 38 D N 0.085 120.463 120.400 -0.037 0.000 2.117 38 D HA -0.136 4.503 4.640 -0.001 0.000 0.197 38 D C 2.224 178.489 176.300 -0.060 0.000 0.987 38 D CA 1.489 55.465 54.000 -0.040 0.000 0.829 38 D CB -0.050 40.731 40.800 -0.030 0.000 0.961 38 D HN 0.314 nan 8.370 nan 0.000 0.460 39 A N 0.642 123.422 122.820 -0.066 0.000 1.902 39 A HA -0.123 4.196 4.320 -0.001 0.000 0.217 39 A C 2.397 179.932 177.584 -0.082 0.000 1.181 39 A CA 0.944 52.938 52.037 -0.072 0.000 0.623 39 A CB -0.787 18.167 19.000 -0.077 0.000 0.818 39 A HN 0.198 nan 8.150 nan 0.000 0.443 40 L N -0.689 120.485 121.223 -0.083 0.000 2.056 40 L HA -0.194 4.145 4.340 -0.001 0.000 0.207 40 L C 2.212 179.029 176.870 -0.089 0.000 1.078 40 L CA 1.688 56.503 54.840 -0.042 0.000 0.749 40 L CB -0.537 41.513 42.059 -0.016 0.000 0.901 40 L HN 0.470 nan 8.230 nan 0.000 0.433 41 N N -0.570 118.069 118.700 -0.102 0.000 2.396 41 N HA -0.081 4.658 4.740 -0.001 0.000 0.180 41 N C 1.814 177.084 175.510 -0.401 0.000 1.028 41 N CA 0.750 53.693 53.050 -0.178 0.000 0.893 41 N CB -0.020 38.446 38.487 -0.034 0.000 0.967 41 N HN 0.305 nan 8.380 nan 0.000 0.440 42 A N 1.251 123.913 122.820 -0.265 0.000 1.898 42 A HA 0.012 4.332 4.320 -0.001 0.000 0.214 42 A C 2.071 179.489 177.584 -0.276 0.000 1.183 42 A CA 0.893 52.800 52.037 -0.215 0.000 0.622 42 A CB 0.004 18.943 19.000 -0.102 0.000 0.824 42 A HN 0.176 nan 8.150 nan 0.000 0.444 43 R N -2.849 117.499 120.500 -0.253 0.000 2.175 43 R HA 0.185 4.524 4.340 -0.001 0.000 0.202 43 R C 0.245 176.516 176.300 -0.049 0.000 1.018 43 R CA 0.658 56.696 56.100 -0.103 0.000 1.029 43 R CB -0.180 30.111 30.300 -0.014 0.000 0.959 43 R HN 0.681 nan 8.270 nan 0.000 0.480 44 H N 0.278 119.394 119.070 0.078 0.000 3.179 44 H HA -0.189 4.367 4.556 -0.001 0.000 0.250 44 H C -0.488 174.899 175.328 0.097 0.000 1.142 44 H CA 0.742 56.844 56.048 0.091 0.000 1.165 44 H CB -1.298 28.498 29.762 0.058 0.000 1.253 44 H HN 0.416 nan 8.280 nan 0.000 0.325 45 S N -1.360 114.447 115.700 0.178 0.000 2.588 45 S HA 0.703 5.172 4.470 -0.001 0.000 0.269 45 S C -1.058 173.640 174.600 0.163 0.000 1.157 45 S CA -0.594 57.661 58.200 0.093 0.000 0.824 45 S CB 2.520 65.735 63.200 0.024 0.000 1.126 45 S HN 0.614 nan 8.310 nan 0.000 0.464 46 Y N -1.580 118.730 120.300 0.016 0.000 2.725 46 Y HA 0.821 5.371 4.550 -0.001 0.000 0.333 46 Y C -1.635 174.253 175.900 -0.019 0.000 1.242 46 Y CA -1.277 56.819 58.100 -0.008 0.000 1.059 46 Y CB 0.512 38.957 38.460 -0.024 0.000 1.306 46 Y HN 0.593 nan 8.280 nan 0.000 0.454 47 Q N 1.045 120.917 119.800 0.119 0.000 2.282 47 Q HA 0.693 5.033 4.340 -0.001 0.000 0.260 47 Q C -1.384 174.641 176.000 0.041 0.000 0.964 47 Q CA -0.849 54.931 55.803 -0.039 0.000 0.880 47 Q CB 2.410 31.087 28.738 -0.101 0.000 1.286 47 Q HN 0.620 nan 8.270 nan 0.000 0.445 48 V N 2.894 122.767 119.914 -0.069 0.000 2.409 48 V HA 0.280 4.399 4.120 -0.001 0.000 0.291 48 V C -0.862 175.151 176.094 -0.135 0.000 1.020 48 V CA -0.864 61.445 62.300 0.016 0.000 0.848 48 V CB 1.090 32.953 31.823 0.066 0.000 0.990 48 V HN 0.739 nan 8.190 nan 0.000 0.430 49 H N 2.859 121.945 119.070 0.027 0.000 2.864 49 H HA 0.411 4.967 4.556 -0.001 0.000 0.281 49 H C -0.221 175.098 175.328 -0.015 0.000 1.093 49 H CA -0.105 55.937 56.048 -0.010 0.000 1.453 49 H CB 1.004 30.756 29.762 -0.016 0.000 1.462 49 H HN 0.421 nan 8.280 nan 0.000 0.480 50 V N 5.826 125.755 119.914 0.024 0.000 2.333 50 V HA 0.252 4.372 4.120 -0.001 0.000 0.274 50 V C -0.171 175.914 176.094 -0.015 0.000 1.028 50 V CA -0.677 61.630 62.300 0.011 0.000 0.851 50 V CB 0.874 32.693 31.823 -0.008 0.000 1.000 50 V HN 0.598 nan 8.190 nan 0.000 0.456 51 V N 2.491 122.410 119.914 0.008 0.000 2.656 51 V HA 1.119 5.238 4.120 -0.001 0.000 0.307 51 V C 0.182 176.351 176.094 0.124 0.000 1.051 51 V CA 0.515 62.802 62.300 -0.021 0.000 0.893 51 V CB 1.340 33.145 31.823 -0.030 0.000 0.999 51 V HN 0.887 nan 8.190 nan 0.000 0.426 52 G N 2.467 111.390 108.800 0.205 0.000 3.178 52 G HA2 0.123 4.082 3.960 -0.001 0.000 0.134 52 G HA3 0.123 4.082 3.960 -0.001 0.000 0.134 52 G C 0.412 175.468 174.900 0.259 0.000 1.143 52 G CA 0.447 45.678 45.100 0.219 0.000 1.487 52 G HN 0.548 nan 8.290 nan 0.000 0.711 53 E N 0.984 121.276 120.200 0.153 0.000 2.058 53 E HA 0.020 4.370 4.350 -0.001 0.000 0.194 53 E C 1.520 178.241 176.600 0.203 0.000 0.997 53 E CA 1.962 58.445 56.400 0.138 0.000 0.801 53 E CB -0.321 29.424 29.700 0.074 0.000 0.746 53 E HN 0.653 nan 8.360 nan 0.000 0.450 54 T N -2.468 112.161 114.554 0.125 0.000 2.804 54 T HA 0.485 4.834 4.350 -0.001 0.000 0.290 54 T C -0.597 173.942 174.700 -0.268 0.000 1.099 54 T CA -0.996 61.117 62.100 0.022 0.000 1.011 54 T CB 1.859 70.727 68.868 -0.001 0.000 1.291 54 T HN -0.200 nan 8.240 nan 0.000 0.523 55 E N 1.538 121.474 120.200 -0.439 0.000 2.115 55 E HA 0.335 4.685 4.350 -0.001 0.000 0.282 55 E C -0.482 176.020 176.600 -0.163 0.000 0.987 55 E CA -0.818 55.331 56.400 -0.417 0.000 0.797 55 E CB 0.855 30.282 29.700 -0.456 0.000 1.086 55 E HN 0.318 nan 8.360 nan 0.000 0.397 56 Q N 1.632 121.368 119.800 -0.107 0.000 2.274 56 Q HA 0.389 4.728 4.340 -0.001 0.000 0.260 56 Q C -0.599 175.350 176.000 -0.085 0.000 0.974 56 Q CA -0.805 54.955 55.803 -0.072 0.000 0.876 56 Q CB 2.363 31.067 28.738 -0.056 0.000 1.297 56 Q HN 0.304 nan 8.270 nan 0.000 0.446 57 V N 2.915 122.762 119.914 -0.113 0.000 2.328 57 V HA 0.252 4.372 4.120 -0.001 0.000 0.278 57 V C -0.410 175.583 176.094 -0.168 0.000 1.021 57 V CA -0.735 61.427 62.300 -0.229 0.000 0.838 57 V CB 1.443 33.116 31.823 -0.250 0.000 0.999 57 V HN 0.573 nan 8.190 nan 0.000 0.447 58 D N 2.543 122.844 120.400 -0.165 0.000 2.193 58 D HA 0.534 5.174 4.640 -0.001 0.000 0.249 58 D C 0.054 176.263 176.300 -0.153 0.000 1.034 58 D CA -0.063 53.863 54.000 -0.124 0.000 0.902 58 D CB 1.947 42.694 40.800 -0.089 0.000 1.182 58 D HN 0.458 nan 8.370 nan 0.000 0.436 59 T N 0.781 115.251 114.554 -0.141 0.000 2.797 59 T HA 0.407 4.757 4.350 -0.001 0.000 0.279 59 T C -0.206 174.364 174.700 -0.217 0.000 0.991 59 T CA -0.578 61.417 62.100 -0.175 0.000 0.979 59 T CB 1.240 70.037 68.868 -0.119 0.000 0.943 59 T HN -0.042 nan 8.240 nan 0.000 0.444 60 V N 4.285 123.965 119.914 -0.390 0.000 2.394 60 V HA 0.629 4.749 4.120 -0.001 0.000 0.282 60 V C 0.235 176.155 176.094 -0.289 0.000 1.031 60 V CA -0.481 61.573 62.300 -0.409 0.000 0.881 60 V CB 1.153 32.484 31.823 -0.820 0.000 0.982 60 V HN 1.099 nan 8.190 nan 0.000 0.451 61 S N 2.376 118.002 115.700 -0.123 0.000 2.667 61 S HA 0.827 5.296 4.470 -0.001 0.000 0.292 61 S C 0.586 175.193 174.600 0.013 0.000 1.126 61 S CA -0.204 57.973 58.200 -0.038 0.000 0.881 61 S CB 1.801 64.983 63.200 -0.031 0.000 1.132 61 S HN 2.023 nan 8.310 nan 0.000 0.492 62 G N -0.337 108.492 108.800 0.048 0.000 2.176 62 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.252 62 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.252 62 G C 0.053 174.996 174.900 0.073 0.000 1.024 62 G CA 0.183 45.302 45.100 0.030 0.000 0.755 62 G HN 1.899 nan 8.290 nan 0.000 0.507 63 V N -2.238 117.780 119.914 0.173 0.000 2.834 63 V HA 0.952 5.072 4.120 -0.001 0.000 0.313 63 V C 0.072 176.350 176.094 0.307 0.000 1.060 63 V CA -0.544 61.897 62.300 0.235 0.000 0.989 63 V CB 1.975 34.044 31.823 0.409 0.000 1.041 63 V HN 0.881 nan 8.190 nan 0.000 0.459 64 N N 1.320 120.180 118.700 0.267 0.000 3.278 64 N HA 0.901 5.640 4.740 -0.001 0.000 0.307 64 N C -0.837 174.819 175.510 0.244 0.000 1.551 64 N CA -0.303 52.911 53.050 0.274 0.000 0.794 64 N CB 1.731 40.354 38.487 0.227 0.000 1.770 64 N HN 1.376 nan 8.380 nan 0.000 0.612 65 A N -0.932 121.988 122.820 0.166 0.000 2.594 65 A HA 0.730 5.049 4.320 -0.001 0.000 0.295 65 A C -1.079 176.547 177.584 0.070 0.000 1.071 65 A CA -0.316 51.805 52.037 0.141 0.000 0.685 65 A CB 0.973 20.051 19.000 0.130 0.000 1.285 65 A HN 1.324 nan 8.150 nan 0.000 0.405 66 V N -1.037 118.900 119.914 0.039 0.000 3.102 66 V HA 0.894 5.014 4.120 -0.001 0.000 0.312 66 V C 0.204 176.304 176.094 0.010 0.000 1.135 66 V CA -0.341 61.967 62.300 0.014 0.000 1.022 66 V CB 1.409 33.225 31.823 -0.012 0.000 1.056 66 V HN 1.551 nan 8.190 nan 0.000 0.436 67 S N 1.305 117.016 115.700 0.017 0.000 2.533 67 S HA 0.184 4.654 4.470 -0.001 0.000 0.282 67 S C 1.234 175.860 174.600 0.043 0.000 1.304 67 S CA 0.343 58.560 58.200 0.030 0.000 1.063 67 S CB 0.808 64.026 63.200 0.030 0.000 0.881 67 S HN 0.988 nan 8.310 nan 0.000 0.493 68 S N 3.793 119.541 115.700 0.080 0.000 2.474 68 S HA -0.034 4.436 4.470 -0.001 0.000 0.235 68 S C 1.328 176.026 174.600 0.163 0.000 0.997 68 S CA 1.040 59.349 58.200 0.182 0.000 0.949 68 S CB -0.532 62.837 63.200 0.281 0.000 0.766 68 S HN 0.868 nan 8.310 nan 0.000 0.517 69 I N -1.738 118.889 120.570 0.095 0.000 3.927 69 I HA 0.494 4.664 4.170 -0.001 0.000 0.332 69 I C 0.725 176.873 176.117 0.052 0.000 1.485 69 I CA -0.586 60.756 61.300 0.070 0.000 1.131 69 I CB -0.035 37.994 38.000 0.050 0.000 1.092 69 I HN 0.055 nan 8.210 nan 0.000 0.410 70 G N 1.506 110.337 108.800 0.051 0.000 2.971 70 G HA2 0.315 4.274 3.960 -0.001 0.000 0.235 70 G HA3 0.315 4.274 3.960 -0.001 0.000 0.235 70 G C -0.114 174.808 174.900 0.037 0.000 1.351 70 G CA 0.286 45.407 45.100 0.036 0.000 1.039 70 G HN 0.321 nan 8.290 nan 0.000 0.563 71 D N -1.188 119.228 120.400 0.027 0.000 2.327 71 D HA 0.013 4.652 4.640 -0.001 0.000 0.205 71 D C 1.141 177.454 176.300 0.021 0.000 0.989 71 D CA 0.427 54.442 54.000 0.024 0.000 0.873 71 D CB 0.017 40.827 40.800 0.017 0.000 0.955 71 D HN 0.238 nan 8.370 nan 0.000 0.515 72 D N 0.812 121.222 120.400 0.017 0.000 2.144 72 D HA -0.134 4.505 4.640 -0.001 0.000 0.199 72 D C 2.102 178.405 176.300 0.005 0.000 0.984 72 D CA 0.607 54.613 54.000 0.010 0.000 0.834 72 D CB -0.024 40.781 40.800 0.008 0.000 0.955 72 D HN 0.137 nan 8.370 nan 0.000 0.465 73 V N 0.866 120.785 119.914 0.009 0.000 2.407 73 V HA -0.214 3.905 4.120 -0.001 0.000 0.248 73 V C 2.466 178.581 176.094 0.035 0.000 1.055 73 V CA 1.226 63.524 62.300 -0.003 0.000 1.049 73 V CB -0.149 31.678 31.823 0.007 0.000 0.662 73 V HN -0.005 nan 8.190 nan 0.000 0.455 74 V N 0.363 120.308 119.914 0.052 0.000 2.295 74 V HA -0.235 3.885 4.120 -0.001 0.000 0.246 74 V C 2.346 178.460 176.094 0.032 0.000 1.049 74 V CA 2.408 64.740 62.300 0.054 0.000 1.024 74 V CB -0.840 31.009 31.823 0.044 0.000 0.648 74 V HN 0.583 nan 8.190 nan 0.000 0.447 75 D N 0.016 120.427 120.400 0.018 0.000 2.123 75 D HA -0.155 4.485 4.640 -0.001 0.000 0.196 75 D C 2.119 178.424 176.300 0.008 0.000 0.992 75 D CA 1.239 55.244 54.000 0.009 0.000 0.833 75 D CB -0.259 40.544 40.800 0.005 0.000 0.954 75 D HN 0.340 nan 8.370 nan 0.000 0.455 76 L N 0.256 121.481 121.223 0.004 0.000 2.056 76 L HA -0.096 4.244 4.340 -0.001 0.000 0.207 76 L C 2.460 179.336 176.870 0.010 0.000 1.078 76 L CA 0.564 55.400 54.840 -0.005 0.000 0.749 76 L CB -0.216 41.822 42.059 -0.034 0.000 0.901 76 L HN 0.009 nan 8.230 nan 0.000 0.433 77 I N 0.001 120.589 120.570 0.030 0.000 2.335 77 I HA -0.308 3.861 4.170 -0.001 0.000 0.251 77 I C 2.561 178.712 176.117 0.057 0.000 1.129 77 I CA 1.201 62.538 61.300 0.061 0.000 1.402 77 I CB -0.391 37.671 38.000 0.104 0.000 1.069 77 I HN 0.211 nan 8.210 nan 0.000 0.424 78 A N -0.451 122.394 122.820 0.041 0.000 2.172 78 A HA -0.152 4.168 4.320 -0.001 0.000 0.216 78 A C 2.109 179.716 177.584 0.037 0.000 1.154 78 A CA 1.269 53.327 52.037 0.036 0.000 0.701 78 A CB -0.234 18.770 19.000 0.007 0.000 0.789 78 A HN 0.540 nan 8.150 nan 0.000 0.465 79 Q N -1.012 118.805 119.800 0.029 0.000 2.422 79 Q HA 0.177 4.516 4.340 -0.001 0.000 0.255 79 Q C 0.707 176.720 176.000 0.022 0.000 0.864 79 Q CA 0.402 56.219 55.803 0.023 0.000 0.968 79 Q CB 0.451 29.195 28.738 0.010 0.000 1.130 79 Q HN 0.571 nan 8.270 nan 0.000 0.556 80 V N -0.493 119.433 119.914 0.019 0.000 3.264 80 V HA 0.120 4.239 4.120 -0.001 0.000 0.304 80 V C 0.398 176.504 176.094 0.021 0.000 1.086 80 V CA -0.177 62.130 62.300 0.012 0.000 1.090 80 V CB 0.841 32.664 31.823 0.000 0.000 1.112 80 V HN 0.098 nan 8.190 nan 0.000 0.472 81 D N 0.527 120.937 120.400 0.017 0.000 2.301 81 D HA 0.260 4.900 4.640 -0.001 0.000 0.206 81 D C 0.273 176.589 176.300 0.027 0.000 0.979 81 D CA 0.906 54.919 54.000 0.022 0.000 0.874 81 D CB 0.660 41.470 40.800 0.017 0.000 0.968 81 D HN 0.434 nan 8.370 nan 0.000 0.510 82 L N 0.698 121.938 121.223 0.028 0.000 2.422 82 L HA 0.445 4.785 4.340 -0.001 0.000 0.264 82 L C -0.969 175.926 176.870 0.041 0.000 0.984 82 L CA -0.848 54.017 54.840 0.041 0.000 0.819 82 L CB 3.338 45.440 42.059 0.071 0.000 1.330 82 L HN -0.365 nan 8.230 nan 0.000 0.410 83 V N 0.751 120.693 119.914 0.047 0.000 2.487 83 V HA 0.640 4.759 4.120 -0.001 0.000 0.298 83 V C -0.038 176.125 176.094 0.115 0.000 1.028 83 V CA -0.409 61.943 62.300 0.086 0.000 0.860 83 V CB 2.141 34.034 31.823 0.117 0.000 0.991 83 V HN 0.915 nan 8.190 nan 0.000 0.427 84 T N 0.483 115.126 114.554 0.148 0.000 2.930 84 T HA 0.885 5.235 4.350 -0.001 0.000 0.290 84 T C -0.278 174.450 174.700 0.047 0.000 1.052 84 T CA -0.600 61.606 62.100 0.176 0.000 1.017 84 T CB 2.139 71.197 68.868 0.315 0.000 1.137 84 T HN 0.824 nan 8.240 nan 0.000 0.511 85 T N -2.547 112.010 114.554 0.004 0.000 2.903 85 T HA 0.757 5.107 4.350 -0.001 0.000 0.299 85 T C -0.875 173.818 174.700 -0.012 0.000 1.093 85 T CA -0.833 61.191 62.100 -0.128 0.000 1.002 85 T CB 1.630 70.480 68.868 -0.030 0.000 1.127 85 T HN 1.438 nan 8.240 nan 0.000 0.488 86 A N 1.785 124.606 122.820 0.002 0.000 3.156 86 A HA 0.607 4.927 4.320 -0.001 0.000 0.311 86 A C 0.525 178.164 177.584 0.093 0.000 1.129 86 A CA -0.122 51.984 52.037 0.115 0.000 0.809 86 A CB 0.110 19.247 19.000 0.229 0.000 1.257 86 A HN 1.718 nan 8.150 nan 0.000 0.491 87 V N -1.765 118.179 119.914 0.050 0.000 3.497 87 V HA 0.675 4.794 4.120 -0.001 0.000 0.272 87 V C 0.906 177.020 176.094 0.034 0.000 1.474 87 V CA 0.371 62.697 62.300 0.043 0.000 1.025 87 V CB -0.426 31.407 31.823 0.017 0.000 0.820 87 V HN 2.292 nan 8.190 nan 0.000 0.437 88 G N 1.762 110.585 108.800 0.038 0.000 2.746 88 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.685 88 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.685 88 G C -1.454 173.462 174.900 0.027 0.000 1.350 88 G CA -0.089 45.033 45.100 0.037 0.000 0.837 88 G HN 0.296 nan 8.290 nan 0.000 0.564 89 P HA -0.007 nan 4.420 nan 0.000 0.219 89 P C 1.971 179.270 177.300 -0.000 0.000 1.150 89 P CA 1.558 64.683 63.100 0.042 0.000 0.814 89 P CB 0.093 31.826 31.700 0.054 0.000 0.787 90 V N 0.138 120.043 119.914 -0.014 0.000 2.323 90 V HA -0.136 3.983 4.120 -0.001 0.000 0.244 90 V C 2.741 178.788 176.094 -0.078 0.000 1.041 90 V CA 1.509 63.782 62.300 -0.045 0.000 1.025 90 V CB -1.010 30.799 31.823 -0.024 0.000 0.656 90 V HN -0.078 nan 8.190 nan 0.000 0.451 91 V N -0.284 119.598 119.914 -0.052 0.000 2.667 91 V HA -0.161 3.959 4.120 -0.001 0.000 0.252 91 V C 2.318 178.346 176.094 -0.111 0.000 1.065 91 V CA 1.333 63.594 62.300 -0.066 0.000 1.083 91 V CB -0.402 31.405 31.823 -0.026 0.000 0.692 91 V HN 0.461 nan 8.190 nan 0.000 0.468 92 L N 0.567 121.738 121.223 -0.087 0.000 2.042 92 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 92 L C 2.443 179.211 176.870 -0.171 0.000 1.076 92 L CA 2.380 57.174 54.840 -0.077 0.000 0.749 92 L CB -0.493 41.589 42.059 0.038 0.000 0.893 92 L HN 0.469 nan 8.230 nan 0.000 0.432 93 E N -1.040 118.927 120.200 -0.388 0.000 2.072 93 E HA -0.243 4.106 4.350 -0.001 0.000 0.190 93 E C 2.379 178.789 176.600 -0.317 0.000 0.982 93 E CA 0.548 56.533 56.400 -0.691 0.000 0.803 93 E CB -0.208 29.004 29.700 -0.814 0.000 0.755 93 E HN 0.312 nan 8.360 nan 0.000 0.453 94 R N 1.290 121.663 120.500 -0.212 0.000 2.120 94 R HA -0.136 4.204 4.340 -0.001 0.000 0.234 94 R C 2.383 178.603 176.300 -0.132 0.000 1.123 94 R CA 1.442 57.461 56.100 -0.135 0.000 0.975 94 R CB -0.473 29.773 30.300 -0.089 0.000 0.866 94 R HN 0.482 nan 8.270 nan 0.000 0.446 95 I N -2.695 117.756 120.570 -0.200 0.000 3.428 95 I HA 0.108 4.277 4.170 -0.001 0.000 0.286 95 I C 1.988 177.968 176.117 -0.229 0.000 1.287 95 I CA 0.875 61.998 61.300 -0.295 0.000 1.396 95 I CB -0.319 37.251 38.000 -0.716 0.000 1.062 95 I HN -0.093 nan 8.210 nan 0.000 0.471 96 A N 2.540 125.275 122.820 -0.142 0.000 1.902 96 A HA -0.016 4.304 4.320 -0.001 0.000 0.217 96 A C 0.235 177.811 177.584 -0.013 0.000 1.181 96 A CA 1.559 53.567 52.037 -0.049 0.000 0.623 96 A CB -1.835 17.173 19.000 0.014 0.000 0.818 96 A HN 0.398 nan 8.150 nan 0.000 0.443 97 P HA -0.063 nan 4.420 nan 0.000 0.218 97 P C 1.664 178.978 177.300 0.024 0.000 1.149 97 P CA 1.725 64.829 63.100 0.007 0.000 0.817 97 P CB -0.071 31.629 31.700 0.001 0.000 0.785 98 A N -0.559 122.277 122.820 0.025 0.000 1.898 98 A HA -0.156 4.164 4.320 -0.001 0.000 0.216 98 A C 2.187 179.830 177.584 0.098 0.000 1.181 98 A CA 1.315 53.397 52.037 0.075 0.000 0.620 98 A CB -1.582 17.497 19.000 0.131 0.000 0.819 98 A HN 0.092 nan 8.150 nan 0.000 0.442 99 I N -0.142 120.469 120.570 0.069 0.000 2.163 99 I HA -0.309 3.861 4.170 -0.001 0.000 0.243 99 I C 2.993 179.175 176.117 0.108 0.000 1.085 99 I CA 1.128 62.489 61.300 0.102 0.000 1.347 99 I CB -0.363 37.674 38.000 0.061 0.000 1.044 99 I HN 0.365 nan 8.210 nan 0.000 0.408 100 A N 0.623 123.496 122.820 0.089 0.000 1.883 100 A HA -0.282 4.037 4.320 -0.001 0.000 0.217 100 A C 2.279 179.902 177.584 0.065 0.000 1.186 100 A CA 2.111 54.201 52.037 0.089 0.000 0.624 100 A CB -0.508 18.533 19.000 0.068 0.000 0.822 100 A HN 0.246 nan 8.150 nan 0.000 0.444 101 K N -0.153 120.277 120.400 0.050 0.000 2.057 101 K HA -0.063 4.256 4.320 -0.001 0.000 0.207 101 K C 1.930 178.548 176.600 0.030 0.000 1.049 101 K CA 1.678 57.984 56.287 0.031 0.000 0.931 101 K CB -0.971 31.548 32.500 0.031 0.000 0.714 101 K HN 0.342 nan 8.250 nan 0.000 0.440 102 G N 0.732 109.566 108.800 0.057 0.000 2.476 102 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.218 102 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.218 102 G C 1.477 176.407 174.900 0.051 0.000 1.164 102 G CA 1.182 46.318 45.100 0.061 0.000 0.768 102 G HN 0.300 nan 8.290 nan 0.000 0.560 103 L N 0.121 121.392 121.223 0.081 0.000 2.056 103 L HA -0.062 4.278 4.340 -0.001 0.000 0.207 103 L C 3.002 179.846 176.870 -0.042 0.000 1.078 103 L CA 0.369 55.274 54.840 0.108 0.000 0.749 103 L CB -0.608 41.576 42.059 0.208 0.000 0.901 103 L HN 0.085 nan 8.230 nan 0.000 0.433 104 V N 0.364 120.250 119.914 -0.048 0.000 2.332 104 V HA -0.332 3.788 4.120 -0.001 0.000 0.248 104 V C 2.596 178.574 176.094 -0.193 0.000 1.055 104 V CA 2.064 64.282 62.300 -0.136 0.000 1.038 104 V CB -0.566 31.215 31.823 -0.071 0.000 0.651 104 V HN 0.457 nan 8.190 nan 0.000 0.450 105 K N -0.015 120.317 120.400 -0.113 0.000 2.148 105 K HA -0.200 4.119 4.320 -0.001 0.000 0.204 105 K C 2.384 178.897 176.600 -0.144 0.000 1.050 105 K CA 1.382 57.604 56.287 -0.107 0.000 0.942 105 K CB -0.129 32.343 32.500 -0.047 0.000 0.724 105 K HN 0.303 nan 8.250 nan 0.000 0.446 106 R N 1.021 121.437 120.500 -0.139 0.000 2.081 106 R HA -0.160 4.179 4.340 -0.001 0.000 0.235 106 R C 2.320 178.413 176.300 -0.344 0.000 1.131 106 R CA 1.872 57.907 56.100 -0.109 0.000 0.960 106 R CB -0.081 30.264 30.300 0.074 0.000 0.856 106 R HN 0.103 nan 8.270 nan 0.000 0.436 107 K N 0.580 120.470 120.400 -0.850 0.000 2.025 107 K HA -0.172 4.147 4.320 -0.001 0.000 0.207 107 K C 1.737 177.984 176.600 -0.588 0.000 1.049 107 K CA 1.764 57.262 56.287 -1.315 0.000 0.933 107 K CB 0.002 31.439 32.500 -1.770 0.000 0.714 107 K HN 0.246 nan 8.250 nan 0.000 0.438 108 E N 0.409 120.375 120.200 -0.390 0.000 2.118 108 E HA -0.212 4.137 4.350 -0.001 0.000 0.195 108 E C 1.704 178.214 176.600 -0.150 0.000 0.992 108 E CA 1.307 57.575 56.400 -0.219 0.000 0.804 108 E CB 0.067 29.672 29.700 -0.157 0.000 0.741 108 E HN 0.458 nan 8.360 nan 0.000 0.458 109 Q N -0.613 119.106 119.800 -0.135 0.000 2.365 109 Q HA 0.101 4.440 4.340 -0.001 0.000 0.203 109 Q C 0.711 176.681 176.000 -0.050 0.000 0.929 109 Q CA 0.314 56.073 55.803 -0.073 0.000 0.948 109 Q CB 0.805 29.514 28.738 -0.048 0.000 1.043 109 Q HN 0.352 nan 8.270 nan 0.000 0.505 110 G N 2.612 111.367 108.800 -0.074 0.000 2.249 110 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.273 110 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.273 110 G C -0.149 174.784 174.900 0.055 0.000 1.036 110 G CA 0.298 45.394 45.100 -0.007 0.000 0.824 110 G HN 0.354 nan 8.290 nan 0.000 0.504 111 N N 0.634 119.379 118.700 0.075 0.000 2.439 111 N HA 0.302 5.042 4.740 -0.001 0.000 0.243 111 N C 1.057 176.685 175.510 0.198 0.000 1.088 111 N CA -0.155 52.964 53.050 0.116 0.000 0.940 111 N CB 0.302 38.848 38.487 0.099 0.000 1.180 111 N HN 0.562 nan 8.380 nan 0.000 0.505 112 E N 0.502 120.783 120.200 0.134 0.000 2.463 112 E HA 0.036 4.385 4.350 -0.001 0.000 0.193 112 E C -0.126 176.551 176.600 0.128 0.000 1.041 112 E CA -0.155 56.303 56.400 0.097 0.000 0.879 112 E CB 0.349 30.133 29.700 0.140 0.000 0.997 112 E HN 0.379 nan 8.360 nan 0.000 0.478 113 S N 2.411 118.166 115.700 0.092 0.000 2.537 113 S HA 0.091 4.560 4.470 -0.001 0.000 0.286 113 S C -2.298 172.337 174.600 0.058 0.000 1.299 113 S CA -1.470 56.769 58.200 0.065 0.000 1.067 113 S CB 0.388 63.618 63.200 0.049 0.000 0.864 113 S HN -0.122 nan 8.310 nan 0.000 0.494 114 P HA 0.171 nan 4.420 nan 0.000 0.268 114 P C -1.033 176.274 177.300 0.013 0.000 1.204 114 P CA -0.319 62.788 63.100 0.012 0.000 0.768 114 P CB 0.414 32.115 31.700 0.001 0.000 0.842 115 L N 3.879 125.096 121.223 -0.011 0.000 2.329 115 L HA 0.510 4.849 4.340 -0.001 0.000 0.279 115 L C -0.803 176.019 176.870 -0.080 0.000 1.014 115 L CA -0.244 54.583 54.840 -0.023 0.000 0.814 115 L CB 1.273 43.324 42.059 -0.014 0.000 1.257 115 L HN 0.236 nan 8.230 nan 0.000 0.424 116 N N 4.789 123.449 118.700 -0.066 0.000 2.321 116 N HA 0.660 5.400 4.740 -0.001 0.000 0.299 116 N C -1.310 174.099 175.510 -0.168 0.000 1.048 116 N CA -0.419 52.541 53.050 -0.150 0.000 0.836 116 N CB 2.079 40.520 38.487 -0.076 0.000 1.269 116 N HN 0.525 nan 8.380 nan 0.000 0.486 117 I N 2.605 123.004 120.570 -0.286 0.000 2.406 117 I HA 0.450 4.620 4.170 -0.001 0.000 0.290 117 I C -0.749 175.297 176.117 -0.119 0.000 0.999 117 I CA -0.592 60.584 61.300 -0.207 0.000 1.124 117 I CB 1.284 39.054 38.000 -0.383 0.000 1.289 117 I HN 0.348 nan 8.210 nan 0.000 0.441 118 I N 5.958 126.532 120.570 0.006 0.000 2.476 118 I HA 0.425 4.595 4.170 -0.001 0.000 0.281 118 I C 0.116 176.303 176.117 0.117 0.000 1.040 118 I CA -0.572 60.774 61.300 0.076 0.000 1.094 118 I CB 1.775 39.889 38.000 0.190 0.000 1.219 118 I HN 0.560 nan 8.210 nan 0.000 0.450 119 A N 5.209 128.086 122.820 0.096 0.000 2.362 119 A HA 0.439 4.759 4.320 -0.001 0.000 0.276 119 A C -0.152 177.474 177.584 0.069 0.000 1.153 119 A CA -0.168 51.915 52.037 0.077 0.000 0.813 119 A CB 0.086 19.130 19.000 0.074 0.000 1.081 119 A HN 0.840 nan 8.150 nan 0.000 0.507 120 C N 4.039 123.349 119.300 0.016 0.000 2.288 120 C HA 0.560 5.020 4.460 -0.001 0.000 0.328 120 C C -0.022 174.955 174.990 -0.022 0.000 1.071 120 C CA -0.681 58.292 59.018 -0.074 0.000 1.594 120 C CB -1.472 26.067 27.740 -0.335 0.000 1.700 120 C HN 0.818 nan 8.230 nan 0.000 0.436 121 E N 1.431 121.652 120.200 0.035 0.000 2.369 121 E HA 0.355 4.705 4.350 -0.001 0.000 0.270 121 E C -0.683 175.965 176.600 0.081 0.000 0.909 121 E CA -0.626 55.809 56.400 0.058 0.000 0.775 121 E CB 1.833 31.569 29.700 0.060 0.000 1.270 121 E HN 0.485 nan 8.360 nan 0.000 0.445 125 R N 2.012 122.550 120.500 0.065 0.000 3.264 125 R HA -0.196 4.143 4.340 -0.001 0.000 0.251 125 R C 1.428 177.753 176.300 0.043 0.000 0.971 125 R CA 0.704 56.835 56.100 0.052 0.000 0.658 125 R CB -1.359 28.962 30.300 0.034 0.000 1.095 125 R HN 1.215 nan 8.270 nan 0.000 0.443 126 G N -0.087 108.748 108.800 0.058 0.000 2.432 126 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.219 126 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.219 126 G C 1.294 176.227 174.900 0.054 0.000 1.135 126 G CA 1.326 46.458 45.100 0.054 0.000 0.767 126 G HN 0.432 nan 8.290 nan 0.000 0.550 127 T N 0.837 115.434 114.554 0.071 0.000 2.821 127 T HA -0.089 4.260 4.350 -0.001 0.000 0.267 127 T C 2.580 177.328 174.700 0.081 0.000 1.046 127 T CA 1.615 63.779 62.100 0.106 0.000 1.139 127 T CB -0.453 68.487 68.868 0.121 0.000 0.871 127 T HN 0.262 nan 8.240 nan 0.000 0.454 128 T N 2.609 117.178 114.554 0.025 0.000 2.788 128 T HA -0.130 4.220 4.350 -0.001 0.000 0.268 128 T C 2.149 176.779 174.700 -0.116 0.000 1.044 128 T CA 1.120 63.190 62.100 -0.049 0.000 1.139 128 T CB -0.278 68.569 68.868 -0.035 0.000 0.867 128 T HN 0.518 nan 8.240 nan 0.000 0.454 129 Q N 0.222 119.966 119.800 -0.094 0.000 2.084 129 Q HA -0.039 4.300 4.340 -0.001 0.000 0.202 129 Q C 2.389 178.219 176.000 -0.285 0.000 0.978 129 Q CA 0.992 56.679 55.803 -0.193 0.000 0.844 129 Q CB -0.418 28.257 28.738 -0.105 0.000 0.898 129 Q HN 0.344 nan 8.270 nan 0.000 0.426 130 L N 1.629 122.812 121.223 -0.066 0.000 2.046 130 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 130 L C 2.280 179.121 176.870 -0.048 0.000 1.077 130 L CA 1.903 56.773 54.840 0.049 0.000 0.747 130 L CB -0.493 41.646 42.059 0.134 0.000 0.896 130 L HN 0.052 nan 8.230 nan 0.000 0.432 131 K N -0.786 119.499 120.400 -0.192 0.000 2.063 131 K HA -0.172 4.147 4.320 -0.001 0.000 0.208 131 K C 2.008 178.363 176.600 -0.408 0.000 1.048 131 K CA 1.538 57.444 56.287 -0.634 0.000 0.928 131 K CB -0.708 31.223 32.500 -0.949 0.000 0.713 131 K HN 0.518 nan 8.250 nan 0.000 0.442 132 G N -0.044 108.560 108.800 -0.326 0.000 2.446 132 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.217 132 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.217 132 G C 1.039 175.828 174.900 -0.185 0.000 1.168 132 G CA 1.441 46.379 45.100 -0.271 0.000 0.771 132 G HN 0.507 nan 8.290 nan 0.000 0.551 133 H N -0.572 118.450 119.070 -0.080 0.000 2.357 133 H HA 0.094 4.650 4.556 -0.001 0.000 0.301 133 H C 1.645 176.945 175.328 -0.046 0.000 1.082 133 H CA 0.146 56.162 56.048 -0.053 0.000 1.342 133 H CB -0.048 29.686 29.762 -0.046 0.000 1.389 133 H HN 0.177 nan 8.280 nan 0.000 0.511 137 A N 0.022 122.859 122.820 0.029 0.000 2.469 137 A HA 0.422 4.741 4.320 -0.001 0.000 0.245 137 A C 0.168 177.771 177.584 0.032 0.000 1.221 137 A CA 0.017 52.071 52.037 0.027 0.000 0.946 137 A CB 0.662 19.678 19.000 0.028 0.000 1.049 137 A HN 0.054 nan 8.150 nan 0.000 0.529 138 L N 1.381 122.627 121.223 0.037 0.000 2.307 138 L HA 0.583 4.923 4.340 -0.001 0.000 0.282 138 L C -2.594 174.297 176.870 0.035 0.000 1.051 138 L CA -2.069 52.799 54.840 0.047 0.000 0.804 138 L CB 0.825 42.926 42.059 0.071 0.000 1.197 138 L HN -0.071 nan 8.230 nan 0.000 0.431 139 P HA 0.060 nan 4.420 nan 0.000 0.266 139 P C 0.107 177.426 177.300 0.031 0.000 1.195 139 P CA -0.052 63.061 63.100 0.022 0.000 0.768 139 P CB 0.655 32.362 31.700 0.012 0.000 0.838 140 E N 2.816 123.032 120.200 0.026 0.000 2.130 140 E HA -0.258 4.092 4.350 -0.001 0.000 0.196 140 E C 1.099 177.724 176.600 0.041 0.000 0.998 140 E CA 2.056 58.474 56.400 0.031 0.000 0.806 140 E CB -0.630 29.084 29.700 0.022 0.000 0.738 140 E HN 0.533 nan 8.360 nan 0.000 0.459 141 D N -0.514 119.905 120.400 0.033 0.000 2.350 141 D HA -0.072 4.568 4.640 -0.001 0.000 0.216 141 D C 1.355 177.687 176.300 0.053 0.000 0.968 141 D CA 1.104 55.126 54.000 0.036 0.000 0.894 141 D CB -0.286 40.524 40.800 0.017 0.000 0.909 141 D HN 0.255 nan 8.370 nan 0.000 0.520 142 A N -0.066 122.792 122.820 0.063 0.000 2.267 142 A HA 0.100 4.420 4.320 -0.001 0.000 0.213 142 A C 1.969 179.671 177.584 0.196 0.000 1.192 142 A CA -0.031 52.070 52.037 0.105 0.000 0.851 142 A CB -0.162 18.877 19.000 0.064 0.000 0.881 142 A HN 0.080 nan 8.150 nan 0.000 0.494 143 K N 0.230 120.717 120.400 0.144 0.000 2.026 143 K HA -0.067 4.253 4.320 -0.001 0.000 0.208 143 K C 2.304 179.003 176.600 0.165 0.000 1.048 143 K CA 1.179 57.551 56.287 0.141 0.000 0.929 143 K CB -0.270 32.279 32.500 0.081 0.000 0.713 143 K HN 0.409 nan 8.250 nan 0.000 0.439 144 A N 0.853 123.767 122.820 0.157 0.000 1.883 144 A HA -0.218 4.101 4.320 -0.001 0.000 0.217 144 A C 1.961 179.674 177.584 0.214 0.000 1.186 144 A CA 1.521 53.647 52.037 0.149 0.000 0.624 144 A CB -1.025 18.052 19.000 0.128 0.000 0.822 144 A HN 0.610 nan 8.150 nan 0.000 0.444 145 W N 0.484 121.852 121.300 0.114 0.000 2.355 145 W HA -0.185 4.474 4.660 -0.001 0.000 0.309 145 W C 2.036 178.705 176.519 0.250 0.000 1.206 145 W CA 2.326 59.788 57.345 0.195 0.000 1.284 145 W CB -0.233 29.291 29.460 0.108 0.000 1.145 145 W HN 0.117 nan 8.180 nan 0.000 0.502 146 V N 0.979 121.182 119.914 0.481 0.000 2.343 146 V HA -0.322 3.798 4.120 -0.001 0.000 0.247 146 V C 2.034 178.217 176.094 0.148 0.000 1.051 146 V CA 2.414 64.910 62.300 0.326 0.000 1.036 146 V CB -0.957 31.095 31.823 0.382 0.000 0.654 146 V HN 0.226 nan 8.190 nan 0.000 0.451 147 E N -0.161 120.111 120.200 0.120 0.000 2.118 147 E HA -0.286 4.063 4.350 -0.001 0.000 0.195 147 E C 2.244 178.815 176.600 -0.049 0.000 0.992 147 E CA 1.504 57.937 56.400 0.054 0.000 0.804 147 E CB -0.107 29.615 29.700 0.037 0.000 0.741 147 E HN 0.729 nan 8.360 nan 0.000 0.458 148 E N -0.064 120.052 120.200 -0.140 0.000 2.107 148 E HA -0.163 4.187 4.350 -0.001 0.000 0.191 148 E C 1.264 177.534 176.600 -0.550 0.000 0.982 148 E CA 1.028 57.211 56.400 -0.362 0.000 0.809 148 E CB 0.135 29.534 29.700 -0.501 0.000 0.756 148 E HN 0.364 nan 8.360 nan 0.000 0.459 149 H N -1.552 117.248 119.070 -0.449 0.000 2.740 149 H HA 0.283 4.838 4.556 -0.001 0.000 0.265 149 H C -0.757 174.383 175.328 -0.314 0.000 0.978 149 H CA -0.105 55.635 56.048 -0.514 0.000 1.198 149 H CB 1.380 30.489 29.762 -1.089 0.000 1.467 149 H HN -0.106 nan 8.280 nan 0.000 0.511 150 V N 1.041 120.886 119.914 -0.115 0.000 2.531 150 V HA 0.545 4.664 4.120 -0.001 0.000 0.301 150 V C 0.473 176.493 176.094 -0.124 0.000 1.034 150 V CA -0.963 61.263 62.300 -0.124 0.000 0.865 150 V CB 1.667 33.431 31.823 -0.098 0.000 0.995 150 V HN 0.366 nan 8.190 nan 0.000 0.424 151 G N 3.064 111.745 108.800 -0.197 0.000 2.332 151 G HA2 0.624 4.583 3.960 -0.001 0.000 0.310 151 G HA3 0.624 4.583 3.960 -0.001 0.000 0.310 151 G C -1.095 173.610 174.900 -0.325 0.000 1.123 151 G CA -0.271 44.732 45.100 -0.161 0.000 0.873 151 G HN 0.452 nan 8.290 nan 0.000 0.460 152 F N 2.435 122.323 119.950 -0.103 0.000 2.293 152 F HA 0.326 4.852 4.527 -0.001 0.000 0.370 152 F C 0.195 175.914 175.800 -0.135 0.000 1.090 152 F CA -0.632 57.312 58.000 -0.094 0.000 1.133 152 F CB 1.904 40.871 39.000 -0.054 0.000 1.360 152 F HN 0.110 nan 8.300 nan 0.000 0.489 153 V N 3.610 123.457 119.914 -0.111 0.000 2.350 153 V HA 0.198 4.318 4.120 -0.001 0.000 0.276 153 V C 0.107 176.163 176.094 -0.063 0.000 1.028 153 V CA -0.951 61.219 62.300 -0.217 0.000 0.860 153 V CB 0.879 32.317 31.823 -0.642 0.000 0.990 153 V HN 0.498 nan 8.190 nan 0.000 0.453 154 D N 3.028 123.427 120.400 -0.003 0.000 2.382 154 D HA 0.396 5.036 4.640 -0.001 0.000 0.240 154 D C 0.340 176.694 176.300 0.089 0.000 1.146 154 D CA 0.338 54.371 54.000 0.054 0.000 0.897 154 D CB 1.665 42.500 40.800 0.058 0.000 1.197 154 D HN 0.709 nan 8.370 nan 0.000 0.432 155 S N -1.027 114.757 115.700 0.140 0.000 2.661 155 S HA 0.791 5.260 4.470 -0.001 0.000 0.285 155 S C -1.278 173.445 174.600 0.205 0.000 1.138 155 S CA -0.986 57.346 58.200 0.220 0.000 0.855 155 S CB 2.106 65.531 63.200 0.375 0.000 1.136 155 S HN 0.506 nan 8.310 nan 0.000 0.484 156 A N 0.993 123.965 122.820 0.253 0.000 2.353 156 A HA 0.761 5.080 4.320 -0.001 0.000 0.299 156 A C -0.380 177.378 177.584 0.290 0.000 1.089 156 A CA -0.589 51.590 52.037 0.236 0.000 0.736 156 A CB 0.901 20.043 19.000 0.236 0.000 1.195 156 A HN 1.938 nan 8.150 nan 0.000 0.447 157 V N -0.499 119.564 119.914 0.248 0.000 2.769 157 V HA 0.932 5.052 4.120 -0.001 0.000 0.312 157 V C -1.177 175.125 176.094 0.348 0.000 1.061 157 V CA -0.751 61.731 62.300 0.303 0.000 0.931 157 V CB 2.063 33.934 31.823 0.080 0.000 1.010 157 V HN 0.790 nan 8.190 nan 0.000 0.433 158 D N 2.252 122.887 120.400 0.393 0.000 2.613 158 D HA 0.488 5.127 4.640 -0.001 0.000 0.230 158 D C -0.893 175.422 176.300 0.025 0.000 1.365 158 D CA -0.228 53.936 54.000 0.272 0.000 0.976 158 D CB 1.721 42.745 40.800 0.373 0.000 1.415 158 D HN 0.936 nan 8.370 nan 0.000 0.589 159 R N 4.284 124.725 120.500 -0.098 0.000 2.515 159 R HA 0.428 4.767 4.340 -0.001 0.000 0.278 159 R C -0.949 175.308 176.300 -0.071 0.000 1.107 159 R CA -0.653 55.275 56.100 -0.288 0.000 0.945 159 R CB 1.016 30.727 30.300 -0.983 0.000 1.219 159 R HN 0.385 nan 8.270 nan 0.000 0.434 160 I N 4.821 125.386 120.570 -0.008 0.000 2.436 160 I HA 0.144 4.314 4.170 -0.001 0.000 0.289 160 I C -0.356 175.783 176.117 0.036 0.000 1.083 160 I CA -0.194 61.127 61.300 0.035 0.000 1.372 160 I CB 1.229 39.249 38.000 0.032 0.000 1.408 160 I HN 0.236 nan 8.210 nan 0.000 0.516 161 V N 8.321 128.271 119.914 0.059 0.000 2.380 161 V HA 0.287 4.407 4.120 -0.001 0.000 0.268 161 V C -2.144 173.992 176.094 0.070 0.000 1.008 161 V CA -1.284 61.053 62.300 0.062 0.000 0.823 161 V CB 0.836 32.702 31.823 0.072 0.000 1.053 161 V HN 0.592 nan 8.190 nan 0.000 0.446 162 P HA 0.450 nan 4.420 nan 0.000 0.276 162 P C -2.260 175.068 177.300 0.048 0.000 1.261 162 P CA -1.187 61.949 63.100 0.061 0.000 0.800 162 P CB -0.151 31.586 31.700 0.061 0.000 1.066 170 D N 2.366 122.767 120.400 0.003 0.000 2.363 170 D HA 0.182 4.821 4.640 -0.001 0.000 0.263 170 D C -1.477 174.813 176.300 -0.017 0.000 1.258 170 D CA -1.334 52.667 54.000 0.003 0.000 0.907 170 D CB 1.426 42.243 40.800 0.028 0.000 1.107 170 D HN 0.444 nan 8.370 nan 0.000 0.495 171 P HA -0.003 nan 4.420 nan 0.000 0.237 171 P C 1.154 178.385 177.300 -0.114 0.000 1.178 171 P CA 0.462 63.523 63.100 -0.065 0.000 0.766 171 P CB 0.436 32.095 31.700 -0.067 0.000 0.876 172 L N -0.582 120.573 121.223 -0.114 0.000 2.537 172 L HA 0.157 4.497 4.340 -0.001 0.000 0.224 172 L C 1.298 178.081 176.870 -0.144 0.000 1.065 172 L CA -0.151 54.550 54.840 -0.232 0.000 0.860 172 L CB -0.393 41.525 42.059 -0.235 0.000 1.086 172 L HN 0.032 nan 8.230 nan 0.000 0.482 173 E N 1.315 121.522 120.200 0.010 0.000 2.418 173 E HA 0.244 4.593 4.350 -0.001 0.000 0.261 173 E C -0.575 176.074 176.600 0.081 0.000 1.070 173 E CA -0.120 56.349 56.400 0.115 0.000 0.931 173 E CB 1.811 31.614 29.700 0.172 0.000 0.954 173 E HN -0.082 nan 8.360 nan 0.000 0.439 174 V N 1.612 121.618 119.914 0.153 0.000 3.048 174 V HA 0.397 4.516 4.120 -0.001 0.000 0.303 174 V C -1.337 174.859 176.094 0.170 0.000 1.214 174 V CA -0.420 61.949 62.300 0.114 0.000 0.984 174 V CB 2.731 34.599 31.823 0.076 0.000 1.054 174 V HN 0.890 nan 8.190 nan 0.000 0.430 175 T N 5.120 119.747 114.554 0.121 0.000 2.807 175 T HA 0.739 5.088 4.350 -0.001 0.000 0.279 175 T C -0.629 174.126 174.700 0.092 0.000 0.993 175 T CA -0.180 61.994 62.100 0.124 0.000 0.970 175 T CB 1.316 70.230 68.868 0.077 0.000 0.950 175 T HN 1.363 nan 8.240 nan 0.000 0.441 176 V N 1.070 121.034 119.914 0.084 0.000 3.007 176 V HA 0.753 4.873 4.120 -0.001 0.000 0.311 176 V C -0.203 175.918 176.094 0.046 0.000 1.120 176 V CA -1.474 60.857 62.300 0.051 0.000 0.980 176 V CB 1.878 33.720 31.823 0.031 0.000 1.033 176 V HN 0.957 nan 8.190 nan 0.000 0.429 177 E N 1.223 121.444 120.200 0.035 0.000 2.392 177 E HA 0.247 4.597 4.350 -0.001 0.000 0.259 177 E C 0.493 177.114 176.600 0.036 0.000 1.108 177 E CA 0.117 56.549 56.400 0.054 0.000 0.916 177 E CB 0.926 30.663 29.700 0.062 0.000 0.989 177 E HN 0.674 nan 8.360 nan 0.000 0.432 178 T N 1.331 115.920 114.554 0.059 0.000 2.684 178 T HA -0.178 4.171 4.350 -0.001 0.000 0.267 178 T C 0.366 175.089 174.700 0.037 0.000 1.036 178 T CA 1.116 63.242 62.100 0.043 0.000 1.148 178 T CB -0.392 68.511 68.868 0.059 0.000 0.863 178 T HN 0.478 nan 8.240 nan 0.000 0.436 179 F N 3.341 123.250 119.950 -0.068 0.000 2.572 179 F HA 0.341 4.868 4.527 -0.001 0.000 0.370 179 F C 0.447 176.165 175.800 -0.137 0.000 1.103 179 F CA -0.556 57.394 58.000 -0.082 0.000 1.286 179 F CB 0.410 39.350 39.000 -0.100 0.000 1.105 179 F HN 0.105 nan 8.300 nan 0.000 0.583 180 S N 4.060 119.155 115.700 -1.008 0.000 2.579 180 S HA 0.530 4.999 4.470 -0.001 0.000 0.272 180 S C -1.346 172.648 174.600 -1.011 0.000 1.141 180 S CA -1.036 56.603 58.200 -0.935 0.000 0.843 180 S CB 1.902 64.719 63.200 -0.638 0.000 1.122 180 S HN 0.819 nan 8.310 nan 0.000 0.468 181 E N 0.616 120.578 120.200 -0.397 0.000 2.263 181 E HA 0.477 4.826 4.350 -0.001 0.000 0.268 181 E C -2.236 174.591 176.600 0.378 0.000 0.884 181 E CA -0.499 55.888 56.400 -0.023 0.000 0.766 181 E CB 1.372 31.178 29.700 0.176 0.000 1.196 181 E HN 0.683 nan 8.360 nan 0.000 0.416 182 W N 7.404 128.771 121.300 0.112 0.000 2.687 182 W HA 0.501 5.160 4.660 -0.001 0.000 0.328 182 W C -2.090 174.440 176.519 0.019 0.000 1.012 182 W CA -1.042 56.374 57.345 0.117 0.000 1.262 182 W CB 0.471 29.985 29.460 0.089 0.000 1.331 182 W HN 0.441 nan 8.180 nan 0.000 0.433 183 I N 7.032 127.785 120.570 0.305 0.000 2.509 183 I HA 0.569 4.738 4.170 -0.001 0.000 0.293 183 I C 0.063 176.232 176.117 0.086 0.000 1.020 183 I CA -1.233 60.082 61.300 0.026 0.000 1.088 183 I CB 1.873 39.809 38.000 -0.107 0.000 1.267 183 I HN 0.182 nan 8.210 nan 0.000 0.430 184 V N 0.771 120.683 119.914 -0.003 0.000 3.040 184 V HA 0.553 4.672 4.120 -0.001 0.000 0.312 184 V C -0.802 175.351 176.094 0.098 0.000 1.115 184 V CA -0.784 61.562 62.300 0.076 0.000 0.998 184 V CB 2.082 33.955 31.823 0.084 0.000 1.042 184 V HN 0.678 nan 8.190 nan 0.000 0.433 185 D N 2.543 122.999 120.400 0.092 0.000 2.344 185 D HA 0.143 4.782 4.640 -0.001 0.000 0.253 185 D C 0.942 177.340 176.300 0.164 0.000 1.255 185 D CA 0.037 54.093 54.000 0.094 0.000 0.894 185 D CB 1.419 42.254 40.800 0.058 0.000 1.067 185 D HN 0.775 nan 8.370 nan 0.000 0.492 186 K N 2.392 122.897 120.400 0.175 0.000 2.103 186 K HA -0.157 4.162 4.320 -0.001 0.000 0.207 186 K C 1.446 178.175 176.600 0.216 0.000 1.048 186 K CA 1.597 58.018 56.287 0.224 0.000 0.930 186 K CB -0.232 32.310 32.500 0.069 0.000 0.716 186 K HN 0.558 nan 8.250 nan 0.000 0.444 187 T N -1.862 112.765 114.554 0.122 0.000 3.072 187 T HA -0.047 4.302 4.350 -0.001 0.000 0.266 187 T C 1.594 176.339 174.700 0.075 0.000 1.127 187 T CA 0.809 62.958 62.100 0.082 0.000 1.107 187 T CB 0.074 68.972 68.868 0.051 0.000 0.910 187 T HN 0.332 nan 8.240 nan 0.000 0.513 188 Q N -0.701 119.139 119.800 0.066 0.000 2.396 188 Q HA 0.317 4.656 4.340 -0.001 0.000 0.209 188 Q C -0.337 175.637 176.000 -0.043 0.000 0.906 188 Q CA -0.304 55.496 55.803 -0.005 0.000 0.927 188 Q CB 0.177 28.883 28.738 -0.053 0.000 1.069 188 Q HN 0.502 nan 8.270 nan 0.000 0.523 189 F N 2.167 122.105 119.950 -0.020 0.000 2.563 189 F HA 0.009 4.536 4.527 -0.001 0.000 0.363 189 F C 0.771 176.543 175.800 -0.046 0.000 1.123 189 F CA 0.493 58.468 58.000 -0.040 0.000 1.307 189 F CB 0.507 39.474 39.000 -0.054 0.000 1.115 189 F HN -0.286 nan 8.300 nan 0.000 0.592 190 K N 2.795 123.277 120.400 0.138 0.000 2.185 190 K HA 0.560 4.880 4.320 -0.001 0.000 0.269 190 K C 0.437 177.077 176.600 0.068 0.000 0.987 190 K CA 0.039 56.358 56.287 0.054 0.000 0.865 190 K CB 1.334 33.819 32.500 -0.024 0.000 1.090 190 K HN 0.882 nan 8.250 nan 0.000 0.450 191 G N 1.751 110.564 108.800 0.021 0.000 2.632 191 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.224 191 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.224 191 G C -0.458 174.429 174.900 -0.021 0.000 1.341 191 G CA -0.450 44.648 45.100 -0.004 0.000 0.880 191 G HN 0.783 nan 8.290 nan 0.000 0.566 192 A N -0.465 122.330 122.820 -0.042 0.000 2.540 192 A HA 0.525 4.844 4.320 -0.001 0.000 0.239 192 A C 0.966 178.464 177.584 -0.144 0.000 1.061 192 A CA 0.419 52.407 52.037 -0.082 0.000 0.758 192 A CB -0.139 18.820 19.000 -0.069 0.000 0.991 192 A HN 1.294 nan 8.150 nan 0.000 0.502 193 L N 4.368 125.454 121.223 -0.228 0.000 2.380 193 L HA 0.283 4.622 4.340 -0.001 0.000 0.273 193 L C -1.490 175.174 176.870 -0.343 0.000 1.138 193 L CA -1.468 53.111 54.840 -0.434 0.000 0.832 193 L CB 0.293 42.078 42.059 -0.457 0.000 1.124 193 L HN 0.597 nan 8.230 nan 0.000 0.454 194 P HA 0.106 nan 4.420 nan 0.000 0.275 194 P C -1.220 175.939 177.300 -0.236 0.000 1.228 194 P CA -0.415 62.544 63.100 -0.235 0.000 0.786 194 P CB 0.603 32.199 31.700 -0.174 0.000 0.927 195 N N 1.748 120.349 118.700 -0.164 0.000 2.589 195 N HA 0.366 5.105 4.740 -0.001 0.000 0.232 195 N C -0.569 174.865 175.510 -0.127 0.000 1.015 195 N CA -0.315 52.648 53.050 -0.146 0.000 0.931 195 N CB 0.182 38.604 38.487 -0.109 0.000 1.150 195 N HN 0.335 nan 8.380 nan 0.000 0.512 196 I N 2.887 123.361 120.570 -0.159 0.000 2.411 196 I HA 0.333 4.502 4.170 -0.001 0.000 0.284 196 I C -2.092 173.956 176.117 -0.116 0.000 1.012 196 I CA -2.058 59.162 61.300 -0.132 0.000 1.119 196 I CB 1.422 39.305 38.000 -0.195 0.000 1.261 196 I HN 0.185 nan 8.210 nan 0.000 0.448 197 P HA 0.301 nan 4.420 nan 0.000 0.265 197 P C 0.317 177.614 177.300 -0.005 0.000 1.193 197 P CA 0.534 63.610 63.100 -0.041 0.000 0.765 197 P CB 0.608 32.295 31.700 -0.021 0.000 0.823 201 L N 0.996 122.116 121.223 -0.171 0.000 2.317 201 L HA 0.675 5.015 4.340 -0.001 0.000 0.281 201 L C 0.379 177.199 176.870 -0.084 0.000 1.024 201 L CA -0.211 54.562 54.840 -0.111 0.000 0.810 201 L CB 1.891 43.868 42.059 -0.135 0.000 1.240 201 L HN 0.519 nan 8.230 nan 0.000 0.427 202 T N -0.727 113.808 114.554 -0.031 0.000 2.906 202 T HA 0.326 4.675 4.350 -0.001 0.000 0.295 202 T C 0.012 174.752 174.700 0.066 0.000 1.061 202 T CA -0.481 61.630 62.100 0.019 0.000 1.000 202 T CB 1.292 70.186 68.868 0.044 0.000 1.103 202 T HN 0.590 nan 8.240 nan 0.000 0.486 203 D N 2.214 122.659 120.400 0.073 0.000 2.348 203 D HA 0.139 4.779 4.640 -0.001 0.000 0.211 203 D C 0.037 176.383 176.300 0.077 0.000 0.998 203 D CA 0.638 54.677 54.000 0.065 0.000 0.873 203 D CB 0.146 40.972 40.800 0.043 0.000 0.925 203 D HN 0.555 nan 8.370 nan 0.000 0.524 204 N N 0.399 119.172 118.700 0.121 0.000 2.757 204 N HA 0.167 4.907 4.740 -0.001 0.000 0.296 204 N C -0.402 175.204 175.510 0.162 0.000 1.874 204 N CA -0.366 52.740 53.050 0.093 0.000 0.885 204 N CB 1.407 39.901 38.487 0.012 0.000 1.242 204 N HN -0.055 nan 8.380 nan 0.000 0.488 208 F N 0.919 120.813 119.950 -0.094 0.000 2.293 208 F HA 0.002 4.529 4.527 -0.001 0.000 0.297 208 F C 2.379 178.177 175.800 -0.003 0.000 1.089 208 F CA 1.788 59.792 58.000 0.007 0.000 1.377 208 F CB -0.289 38.743 39.000 0.053 0.000 1.051 208 F HN 0.083 nan 8.300 nan 0.000 0.511 209 V N 0.132 120.120 119.914 0.124 0.000 2.255 209 V HA -0.321 3.799 4.120 -0.001 0.000 0.247 209 V C 2.380 178.495 176.094 0.036 0.000 1.051 209 V CA 2.359 64.719 62.300 0.099 0.000 1.018 209 V CB -0.563 31.307 31.823 0.079 0.000 0.641 209 V HN 0.292 nan 8.190 nan 0.000 0.445 210 E N -0.023 120.114 120.200 -0.106 0.000 2.106 210 E HA -0.223 4.126 4.350 -0.001 0.000 0.192 210 E C 2.384 178.869 176.600 -0.191 0.000 0.984 210 E CA 1.112 57.374 56.400 -0.230 0.000 0.806 210 E CB -0.168 29.316 29.700 -0.360 0.000 0.750 210 E HN 0.444 nan 8.360 nan 0.000 0.458 211 R N 0.628 121.036 120.500 -0.154 0.000 2.083 211 R HA -0.187 4.152 4.340 -0.001 0.000 0.237 211 R C 2.365 178.757 176.300 0.152 0.000 1.137 211 R CA 1.757 57.798 56.100 -0.099 0.000 0.951 211 R CB -0.123 29.948 30.300 -0.382 0.000 0.851 211 R HN -0.019 nan 8.270 nan 0.000 0.434 212 K N 0.684 121.194 120.400 0.184 0.000 2.025 212 K HA -0.161 4.159 4.320 -0.001 0.000 0.207 212 K C 2.139 178.904 176.600 0.273 0.000 1.049 212 K CA 1.328 57.782 56.287 0.279 0.000 0.933 212 K CB -0.359 32.303 32.500 0.271 0.000 0.714 212 K HN 0.226 nan 8.250 nan 0.000 0.438 213 L N 0.640 122.018 121.223 0.259 0.000 2.012 213 L HA -0.151 4.188 4.340 -0.001 0.000 0.210 213 L C 2.003 179.141 176.870 0.448 0.000 1.073 213 L CA 1.788 56.822 54.840 0.323 0.000 0.748 213 L CB -0.546 41.714 42.059 0.335 0.000 0.891 213 L HN 0.064 nan 8.230 nan 0.000 0.431 214 F N -1.033 119.013 119.950 0.160 0.000 2.780 214 F HA 0.074 4.601 4.527 -0.001 0.000 0.299 214 F C 1.893 177.801 175.800 0.180 0.000 1.146 214 F CA 0.917 59.014 58.000 0.161 0.000 1.428 214 F CB -0.673 38.424 39.000 0.162 0.000 1.115 214 F HN 0.167 nan 8.300 nan 0.000 0.583 215 T N -1.062 113.725 114.554 0.388 0.000 3.330 215 T HA 0.091 4.441 4.350 -0.001 0.000 0.240 215 T C 1.894 176.709 174.700 0.191 0.000 0.988 215 T CA -0.071 62.204 62.100 0.291 0.000 1.253 215 T CB -0.492 68.610 68.868 0.391 0.000 1.163 215 T HN -0.041 nan 8.240 nan 0.000 0.382 216 L N 2.227 123.549 121.223 0.165 0.000 1.970 216 L HA -0.088 4.252 4.340 -0.001 0.000 0.212 216 L C 1.780 178.797 176.870 0.245 0.000 1.071 216 L CA 2.142 57.058 54.840 0.126 0.000 0.751 216 L CB -1.129 40.973 42.059 0.072 0.000 0.889 216 L HN 0.182 nan 8.230 nan 0.000 0.432 217 N N -0.367 118.471 118.700 0.229 0.000 2.106 217 N HA -0.135 4.605 4.740 -0.001 0.000 0.188 217 N C 1.739 177.358 175.510 0.181 0.000 1.029 217 N CA 1.930 55.109 53.050 0.214 0.000 0.848 217 N CB -0.671 37.932 38.487 0.192 0.000 1.007 217 N HN 0.362 nan 8.380 nan 0.000 0.423 218 T N 0.252 114.912 114.554 0.177 0.000 2.652 218 T HA -0.117 4.232 4.350 -0.001 0.000 0.267 218 T C 1.929 176.708 174.700 0.131 0.000 1.039 218 T CA 1.668 63.845 62.100 0.129 0.000 1.153 218 T CB -0.835 68.097 68.868 0.107 0.000 0.863 218 T HN 0.420 nan 8.240 nan 0.000 0.428 219 G N 0.338 109.259 108.800 0.201 0.000 2.418 219 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.217 219 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.217 219 G C 1.441 176.382 174.900 0.068 0.000 1.158 219 G CA 0.974 46.224 45.100 0.250 0.000 0.771 219 G HN 0.492 nan 8.290 nan 0.000 0.545 220 H N 1.244 120.266 119.070 -0.080 0.000 2.326 220 H HA 0.155 4.710 4.556 -0.001 0.000 0.301 220 H C 2.738 177.827 175.328 -0.399 0.000 1.081 220 H CA 1.472 57.215 56.048 -0.508 0.000 1.334 220 H CB -0.482 29.180 29.762 -0.166 0.000 1.385 220 H HN 0.272 nan 8.280 nan 0.000 0.504 221 A N 0.525 123.231 122.820 -0.190 0.000 1.877 221 A HA -0.116 4.204 4.320 -0.001 0.000 0.216 221 A C 2.687 180.091 177.584 -0.301 0.000 1.186 221 A CA 1.702 53.529 52.037 -0.350 0.000 0.620 221 A CB -0.856 18.088 19.000 -0.094 0.000 0.822 221 A HN 0.459 nan 8.150 nan 0.000 0.443 222 I N -0.501 120.034 120.570 -0.060 0.000 2.315 222 I HA -0.207 3.963 4.170 -0.001 0.000 0.248 222 I C 2.563 178.655 176.117 -0.043 0.000 1.117 222 I CA 1.613 62.939 61.300 0.044 0.000 1.404 222 I CB -0.636 37.409 38.000 0.076 0.000 1.071 222 I HN 0.261 nan 8.210 nan 0.000 0.419 223 T N 0.966 115.425 114.554 -0.159 0.000 2.684 223 T HA -0.234 4.115 4.350 -0.001 0.000 0.267 223 T C 2.091 176.670 174.700 -0.201 0.000 1.036 223 T CA 1.659 63.639 62.100 -0.200 0.000 1.148 223 T CB -0.405 68.226 68.868 -0.396 0.000 0.863 223 T HN 0.494 nan 8.240 nan 0.000 0.436 224 A N 0.562 123.173 122.820 -0.349 0.000 1.883 224 A HA -0.105 4.215 4.320 -0.001 0.000 0.217 224 A C 2.113 179.588 177.584 -0.182 0.000 1.186 224 A CA 1.577 53.398 52.037 -0.359 0.000 0.624 224 A CB -1.025 17.596 19.000 -0.632 0.000 0.822 224 A HN 0.538 nan 8.150 nan 0.000 0.444 225 Y N -0.056 120.224 120.300 -0.033 0.000 2.184 225 Y HA -0.033 4.517 4.550 -0.001 0.000 0.290 225 Y C 2.237 178.182 175.900 0.074 0.000 1.129 225 Y CA 1.019 59.153 58.100 0.058 0.000 1.144 225 Y CB -0.724 37.759 38.460 0.039 0.000 0.995 225 Y HN 0.158 nan 8.280 nan 0.000 0.513 226 L N -1.126 120.213 121.223 0.192 0.000 2.141 226 L HA -0.097 4.242 4.340 -0.001 0.000 0.209 226 L C 2.606 179.548 176.870 0.121 0.000 1.094 226 L CA 1.157 56.074 54.840 0.127 0.000 0.763 226 L CB -1.084 41.032 42.059 0.094 0.000 0.908 226 L HN 0.302 nan 8.230 nan 0.000 0.437 227 G N 0.059 108.927 108.800 0.113 0.000 2.421 227 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.216 227 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.216 227 G C 1.674 176.657 174.900 0.138 0.000 1.171 227 G CA 0.680 45.885 45.100 0.174 0.000 0.775 227 G HN 0.237 nan 8.290 nan 0.000 0.543 228 K N -0.206 120.267 120.400 0.121 0.000 2.063 228 K HA 0.019 4.339 4.320 -0.001 0.000 0.208 228 K C 2.534 179.163 176.600 0.048 0.000 1.048 228 K CA 0.924 57.275 56.287 0.106 0.000 0.928 228 K CB -0.275 32.344 32.500 0.199 0.000 0.713 228 K HN 0.306 nan 8.250 nan 0.000 0.442 229 L N 0.055 121.313 121.223 0.058 0.000 2.131 229 L HA -0.156 4.184 4.340 -0.001 0.000 0.210 229 L C 2.155 178.984 176.870 -0.068 0.000 1.092 229 L CA 1.275 56.102 54.840 -0.023 0.000 0.759 229 L CB -0.262 41.773 42.059 -0.041 0.000 0.903 229 L HN 0.243 nan 8.230 nan 0.000 0.435 230 A N -0.937 121.846 122.820 -0.063 0.000 2.251 230 A HA 0.320 4.640 4.320 -0.001 0.000 0.209 230 A C 1.685 179.072 177.584 -0.329 0.000 1.187 230 A CA 0.643 52.575 52.037 -0.175 0.000 0.823 230 A CB -0.428 18.495 19.000 -0.130 0.000 0.846 230 A HN 0.506 nan 8.150 nan 0.000 0.486 231 G N -0.878 107.798 108.800 -0.206 0.000 2.143 231 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.249 231 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.249 231 G C 0.026 174.814 174.900 -0.188 0.000 0.981 231 G CA 0.224 45.215 45.100 -0.181 0.000 0.665 231 G HN 0.672 nan 8.290 nan 0.000 0.528 232 H N -0.103 118.960 119.070 -0.011 0.000 2.764 232 H HA 0.306 4.861 4.556 -0.001 0.000 0.341 232 H C 1.339 176.660 175.328 -0.012 0.000 1.072 232 H CA 0.708 56.748 56.048 -0.013 0.000 1.444 232 H CB 1.576 31.328 29.762 -0.016 0.000 1.458 232 H HN 0.371 nan 8.280 nan 0.000 0.572 233 Q N 2.708 122.578 119.800 0.116 0.000 2.083 233 Q HA -0.064 4.275 4.340 -0.001 0.000 0.198 233 Q C 0.292 176.317 176.000 0.042 0.000 0.969 233 Q CA 1.308 57.145 55.803 0.057 0.000 0.838 233 Q CB 0.363 29.124 28.738 0.038 0.000 0.900 233 Q HN 0.800 nan 8.270 nan 0.000 0.436 234 T N -3.420 111.156 114.554 0.036 0.000 2.930 234 T HA 0.372 4.721 4.350 -0.001 0.000 0.290 234 T C 1.140 175.821 174.700 -0.031 0.000 1.052 234 T CA -0.789 61.311 62.100 0.000 0.000 1.017 234 T CB 0.684 69.551 68.868 -0.002 0.000 1.137 234 T HN 0.023 nan 8.240 nan 0.000 0.511 235 I N 0.560 121.101 120.570 -0.048 0.000 2.208 235 I HA -0.124 4.045 4.170 -0.001 0.000 0.245 235 I C 2.724 178.804 176.117 -0.061 0.000 1.097 235 I CA 1.587 62.837 61.300 -0.084 0.000 1.363 235 I CB -1.027 36.941 38.000 -0.052 0.000 1.051 235 I HN 0.841 nan 8.210 nan 0.000 0.413 236 R N 1.061 121.543 120.500 -0.030 0.000 2.073 236 R HA -0.196 4.143 4.340 -0.001 0.000 0.234 236 R C 1.917 178.161 176.300 -0.094 0.000 1.134 236 R CA 1.987 58.065 56.100 -0.037 0.000 0.952 236 R CB -0.146 30.133 30.300 -0.036 0.000 0.850 236 R HN 0.295 nan 8.270 nan 0.000 0.433 237 D N 0.398 120.732 120.400 -0.111 0.000 2.116 237 D HA -0.186 4.454 4.640 -0.001 0.000 0.193 237 D C 1.770 177.763 176.300 -0.512 0.000 0.998 237 D CA 1.710 55.589 54.000 -0.201 0.000 0.836 237 D CB -0.325 40.437 40.800 -0.062 0.000 0.951 237 D HN 0.453 nan 8.370 nan 0.000 0.449 238 A N 0.722 123.289 122.820 -0.421 0.000 1.873 238 A HA -0.139 4.180 4.320 -0.001 0.000 0.215 238 A C 2.221 179.650 177.584 -0.258 0.000 1.186 238 A CA 0.871 52.646 52.037 -0.437 0.000 0.616 238 A CB -0.624 18.292 19.000 -0.140 0.000 0.823 238 A HN 0.186 nan 8.150 nan 0.000 0.442 239 I N -0.370 120.114 120.570 -0.143 0.000 2.830 239 I HA -0.061 4.109 4.170 -0.001 0.000 0.263 239 I C 1.716 177.798 176.117 -0.059 0.000 1.230 239 I CA 0.795 62.067 61.300 -0.047 0.000 1.480 239 I CB -0.092 37.949 38.000 0.068 0.000 1.095 239 I HN 0.282 nan 8.210 nan 0.000 0.455 240 L N -0.440 120.717 121.223 -0.110 0.000 2.558 240 L HA 0.053 4.392 4.340 -0.001 0.000 0.225 240 L C 0.504 177.321 176.870 -0.088 0.000 1.128 240 L CA 0.018 54.807 54.840 -0.086 0.000 0.868 240 L CB -0.427 41.583 42.059 -0.082 0.000 1.006 240 L HN 0.130 nan 8.230 nan 0.000 0.454 241 D N 0.886 121.202 120.400 -0.139 0.000 2.338 241 D HA -0.007 4.633 4.640 -0.001 0.000 0.255 241 D C 0.840 177.130 176.300 -0.017 0.000 1.237 241 D CA 0.100 54.060 54.000 -0.066 0.000 0.883 241 D CB 1.404 42.160 40.800 -0.072 0.000 1.087 241 D HN 0.116 nan 8.370 nan 0.000 0.485 242 E N 2.975 123.175 120.200 0.001 0.000 2.153 242 E HA -0.154 4.196 4.350 -0.001 0.000 0.194 242 E C 1.655 178.264 176.600 0.015 0.000 0.988 242 E CA 1.052 57.455 56.400 0.005 0.000 0.811 242 E CB 0.173 29.876 29.700 0.005 0.000 0.746 242 E HN 0.499 nan 8.360 nan 0.000 0.466 243 K N 0.337 120.751 120.400 0.025 0.000 2.026 243 K HA -0.079 4.240 4.320 -0.001 0.000 0.208 243 K C 2.162 178.782 176.600 0.034 0.000 1.048 243 K CA 1.139 57.444 56.287 0.030 0.000 0.929 243 K CB -0.183 32.339 32.500 0.035 0.000 0.713 243 K HN 0.183 nan 8.250 nan 0.000 0.439 244 I N 0.569 121.161 120.570 0.038 0.000 2.233 244 I HA -0.235 3.934 4.170 -0.001 0.000 0.243 244 I C 2.745 178.879 176.117 0.028 0.000 1.093 244 I CA 0.876 62.198 61.300 0.037 0.000 1.380 244 I CB -0.245 37.776 38.000 0.035 0.000 1.067 244 I HN 0.163 nan 8.210 nan 0.000 0.413 245 R N 1.267 121.777 120.500 0.017 0.000 2.103 245 R HA -0.224 4.115 4.340 -0.001 0.000 0.242 245 R C 2.352 178.670 176.300 0.031 0.000 1.142 245 R CA 1.809 57.924 56.100 0.024 0.000 0.960 245 R CB -0.270 30.036 30.300 0.010 0.000 0.858 245 R HN 0.377 nan 8.270 nan 0.000 0.439 246 A N 0.033 122.868 122.820 0.026 0.000 1.940 246 A HA -0.116 4.204 4.320 -0.001 0.000 0.219 246 A C 2.238 179.843 177.584 0.035 0.000 1.176 246 A CA 1.663 53.715 52.037 0.026 0.000 0.631 246 A CB -0.404 18.610 19.000 0.022 0.000 0.814 246 A HN 0.243 nan 8.150 nan 0.000 0.446 247 V N -0.690 119.249 119.914 0.040 0.000 2.407 247 V HA -0.163 3.957 4.120 -0.001 0.000 0.245 247 V C 2.549 178.678 176.094 0.058 0.000 1.041 247 V CA 1.670 63.999 62.300 0.049 0.000 1.040 247 V CB -0.530 31.323 31.823 0.051 0.000 0.671 247 V HN 0.360 nan 8.190 nan 0.000 0.455 248 V N 0.240 120.190 119.914 0.061 0.000 2.295 248 V HA -0.297 3.822 4.120 -0.001 0.000 0.246 248 V C 2.423 178.569 176.094 0.086 0.000 1.049 248 V CA 2.468 64.817 62.300 0.081 0.000 1.024 248 V CB -0.662 31.218 31.823 0.094 0.000 0.648 248 V HN 0.556 nan 8.190 nan 0.000 0.447 249 K N 0.280 120.720 120.400 0.066 0.000 2.032 249 K HA -0.163 4.156 4.320 -0.001 0.000 0.209 249 K C 2.165 178.795 176.600 0.050 0.000 1.048 249 K CA 1.781 58.095 56.287 0.045 0.000 0.927 249 K CB -0.681 31.833 32.500 0.023 0.000 0.712 249 K HN 0.480 nan 8.250 nan 0.000 0.441 250 G N 0.736 109.565 108.800 0.049 0.000 2.422 250 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.218 250 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.218 250 G C 0.664 175.603 174.900 0.065 0.000 1.146 250 G CA 0.802 45.933 45.100 0.052 0.000 0.769 250 G HN 0.540 nan 8.290 nan 0.000 0.547 254 E N 1.243 121.507 120.200 0.107 0.000 2.047 254 E HA -0.131 4.218 4.350 -0.001 0.000 0.191 254 E C 1.914 178.588 176.600 0.123 0.000 0.987 254 E CA 1.549 58.010 56.400 0.101 0.000 0.799 254 E CB -0.040 29.713 29.700 0.089 0.000 0.752 254 E HN 0.045 nan 8.360 nan 0.000 0.449 255 S N 0.002 115.775 115.700 0.123 0.000 2.399 255 S HA -0.100 4.369 4.470 -0.001 0.000 0.231 255 S C 2.069 176.839 174.600 0.283 0.000 1.022 255 S CA 1.288 59.577 58.200 0.148 0.000 0.983 255 S CB -0.443 62.790 63.200 0.056 0.000 0.803 255 S HN 0.372 nan 8.310 nan 0.000 0.480 256 G N 0.734 109.690 108.800 0.259 0.000 2.422 256 G HA2 -0.036 3.923 3.960 -0.001 0.000 0.218 256 G HA3 -0.036 3.923 3.960 -0.001 0.000 0.218 256 G C 1.680 176.620 174.900 0.067 0.000 1.146 256 G CA 0.869 46.086 45.100 0.195 0.000 0.769 256 G HN 0.695 nan 8.290 nan 0.000 0.547 257 A N 0.193 123.076 122.820 0.106 0.000 1.933 257 A HA 0.054 4.374 4.320 -0.001 0.000 0.218 257 A C 2.603 180.203 177.584 0.027 0.000 1.175 257 A CA 1.841 53.910 52.037 0.052 0.000 0.628 257 A CB -0.562 18.472 19.000 0.056 0.000 0.814 257 A HN 0.267 nan 8.150 nan 0.000 0.444 258 V N 0.088 120.084 119.914 0.137 0.000 2.295 258 V HA -0.272 3.848 4.120 -0.001 0.000 0.246 258 V C 2.555 178.743 176.094 0.157 0.000 1.049 258 V CA 2.025 64.458 62.300 0.221 0.000 1.024 258 V CB -0.833 31.252 31.823 0.436 0.000 0.648 258 V HN 0.578 nan 8.190 nan 0.000 0.447 259 L N -0.774 120.565 121.223 0.194 0.000 2.083 259 L HA -0.169 4.171 4.340 -0.001 0.000 0.209 259 L C 2.374 179.358 176.870 0.190 0.000 1.083 259 L CA 1.561 56.527 54.840 0.210 0.000 0.752 259 L CB -0.525 41.583 42.059 0.082 0.000 0.899 259 L HN 0.256 nan 8.230 nan 0.000 0.433 260 I N -0.124 120.470 120.570 0.039 0.000 2.163 260 I HA -0.329 3.840 4.170 -0.001 0.000 0.243 260 I C 2.678 178.750 176.117 -0.075 0.000 1.085 260 I CA 1.489 62.803 61.300 0.025 0.000 1.347 260 I CB -0.204 37.791 38.000 -0.009 0.000 1.044 260 I HN 0.182 nan 8.210 nan 0.000 0.408 261 K N 0.543 120.823 120.400 -0.200 0.000 2.057 261 K HA -0.186 4.134 4.320 -0.001 0.000 0.206 261 K C 2.349 178.747 176.600 -0.336 0.000 1.050 261 K CA 1.228 57.280 56.287 -0.391 0.000 0.935 261 K CB -0.049 31.924 32.500 -0.879 0.000 0.715 261 K HN 0.090 nan 8.250 nan 0.000 0.439 262 R N -1.021 119.309 120.500 -0.283 0.000 2.073 262 R HA -0.117 4.223 4.340 -0.001 0.000 0.229 262 R C 1.066 177.009 176.300 -0.595 0.000 1.120 262 R CA 1.585 57.464 56.100 -0.369 0.000 0.967 262 R CB 0.059 30.088 30.300 -0.453 0.000 0.862 262 R HN 0.238 nan 8.270 nan 0.000 0.436 263 Y N -1.792 118.416 120.300 -0.154 0.000 2.426 263 Y HA 0.360 4.910 4.550 -0.001 0.000 0.249 263 Y C 1.186 176.826 175.900 -0.433 0.000 1.103 263 Y CA 0.177 58.071 58.100 -0.342 0.000 1.256 263 Y CB 1.303 39.426 38.460 -0.561 0.000 1.208 263 Y HN 0.311 nan 8.280 nan 0.000 0.519 264 G N 0.202 108.903 108.800 -0.165 0.000 2.136 264 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.242 264 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.242 264 G C -0.067 174.749 174.900 -0.140 0.000 0.989 264 G CA -0.386 44.626 45.100 -0.146 0.000 0.682 264 G HN 0.133 nan 8.290 nan 0.000 0.522 265 F N 1.508 121.423 119.950 -0.057 0.000 2.629 265 F HA 0.194 4.721 4.527 -0.001 0.000 0.369 265 F C 1.252 177.037 175.800 -0.025 0.000 1.125 265 F CA 0.023 57.983 58.000 -0.066 0.000 1.330 265 F CB 0.491 39.413 39.000 -0.129 0.000 1.071 265 F HN 0.173 nan 8.300 nan 0.000 0.595 266 D N 2.387 122.919 120.400 0.219 0.000 2.458 266 D HA 0.089 4.729 4.640 -0.001 0.000 0.243 266 D C 0.769 177.167 176.300 0.163 0.000 1.146 266 D CA 0.255 54.342 54.000 0.145 0.000 0.877 266 D CB 1.329 42.204 40.800 0.125 0.000 1.176 266 D HN 0.663 nan 8.370 nan 0.000 0.461 267 A N 4.613 127.505 122.820 0.120 0.000 1.930 267 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 267 A C 1.701 179.363 177.584 0.130 0.000 1.175 267 A CA 1.204 53.317 52.037 0.127 0.000 0.627 267 A CB -0.046 19.003 19.000 0.082 0.000 0.815 267 A HN 0.645 nan 8.150 nan 0.000 0.443 268 D N -0.170 120.288 120.400 0.098 0.000 2.117 268 D HA -0.086 4.553 4.640 -0.001 0.000 0.198 268 D C 1.882 178.234 176.300 0.087 0.000 0.982 268 D CA 1.246 55.292 54.000 0.078 0.000 0.828 268 D CB -0.246 40.590 40.800 0.059 0.000 0.967 268 D HN 0.476 nan 8.370 nan 0.000 0.464 269 K N -0.328 120.138 120.400 0.110 0.000 2.148 269 K HA -0.140 4.180 4.320 -0.001 0.000 0.204 269 K C 2.052 178.728 176.600 0.126 0.000 1.050 269 K CA 0.755 57.112 56.287 0.116 0.000 0.942 269 K CB -0.102 32.480 32.500 0.135 0.000 0.724 269 K HN 0.164 nan 8.250 nan 0.000 0.446 270 H N 0.599 119.703 119.070 0.058 0.000 2.389 270 H HA 0.041 4.596 4.556 -0.001 0.000 0.299 270 H C 1.762 177.141 175.328 0.085 0.000 1.081 270 H CA 1.407 57.480 56.048 0.041 0.000 1.345 270 H CB -0.013 29.749 29.762 -0.001 0.000 1.393 270 H HN 0.210 nan 8.280 nan 0.000 0.520 271 A N 0.573 123.418 122.820 0.041 0.000 1.908 271 A HA -0.118 4.201 4.320 -0.001 0.000 0.218 271 A C 2.560 180.110 177.584 -0.056 0.000 1.181 271 A CA 1.774 53.804 52.037 -0.013 0.000 0.627 271 A CB -1.246 17.770 19.000 0.028 0.000 0.818 271 A HN 0.568 nan 8.150 nan 0.000 0.445 272 A N -1.844 120.968 122.820 -0.015 0.000 1.969 272 A HA -0.038 4.282 4.320 -0.001 0.000 0.218 272 A C 2.105 179.662 177.584 -0.045 0.000 1.169 272 A CA 1.516 53.542 52.037 -0.019 0.000 0.635 272 A CB -0.707 18.307 19.000 0.024 0.000 0.810 272 A HN 0.723 nan 8.150 nan 0.000 0.445 273 Y N 0.504 120.687 120.300 -0.195 0.000 2.200 273 Y HA -0.155 4.394 4.550 -0.001 0.000 0.290 273 Y C 1.921 177.622 175.900 -0.331 0.000 1.137 273 Y CA 1.625 59.575 58.100 -0.251 0.000 1.163 273 Y CB -0.254 38.043 38.460 -0.271 0.000 0.988 273 Y HN 0.262 nan 8.280 nan 0.000 0.518 274 I N 0.060 120.410 120.570 -0.366 0.000 2.163 274 I HA -0.360 3.809 4.170 -0.001 0.000 0.243 274 I C 2.362 178.281 176.117 -0.331 0.000 1.085 274 I CA 1.342 62.424 61.300 -0.364 0.000 1.347 274 I CB -0.454 37.411 38.000 -0.223 0.000 1.044 274 I HN 0.287 nan 8.210 nan 0.000 0.408 275 Q N 0.539 120.198 119.800 -0.236 0.000 2.124 275 Q HA -0.256 4.083 4.340 -0.001 0.000 0.202 275 Q C 2.137 177.974 176.000 -0.271 0.000 0.977 275 Q CA 1.500 57.182 55.803 -0.201 0.000 0.850 275 Q CB -0.368 28.296 28.738 -0.123 0.000 0.901 275 Q HN 0.376 nan 8.270 nan 0.000 0.429 276 K N 0.899 121.107 120.400 -0.320 0.000 2.026 276 K HA -0.080 4.240 4.320 -0.001 0.000 0.208 276 K C 1.994 178.250 176.600 -0.572 0.000 1.048 276 K CA 0.987 57.048 56.287 -0.377 0.000 0.929 276 K CB -0.307 31.977 32.500 -0.360 0.000 0.713 276 K HN 0.126 nan 8.250 nan 0.000 0.439 277 I N 0.457 120.573 120.570 -0.756 0.000 2.226 277 I HA -0.269 3.900 4.170 -0.001 0.000 0.245 277 I C 2.015 177.487 176.117 -1.074 0.000 1.100 277 I CA 0.978 61.688 61.300 -0.985 0.000 1.374 277 I CB -0.191 37.218 38.000 -0.985 0.000 1.057 277 I HN 0.146 nan 8.210 nan 0.000 0.413 278 L N 0.323 121.145 121.223 -0.667 0.000 2.042 278 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 278 L C 2.674 179.352 176.870 -0.319 0.000 1.076 278 L CA 1.680 56.268 54.840 -0.421 0.000 0.749 278 L CB -1.186 40.754 42.059 -0.198 0.000 0.893 278 L HN 0.334 nan 8.230 nan 0.000 0.432 279 G N -0.308 108.310 108.800 -0.303 0.000 2.418 279 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.217 279 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.217 279 G C 1.706 176.480 174.900 -0.210 0.000 1.158 279 G CA 0.512 45.490 45.100 -0.203 0.000 0.771 279 G HN 0.288 nan 8.290 nan 0.000 0.545 280 R N -0.564 119.721 120.500 -0.358 0.000 2.105 280 R HA -0.067 4.272 4.340 -0.001 0.000 0.239 280 R C 2.293 178.534 176.300 -0.098 0.000 1.135 280 R CA 1.345 57.268 56.100 -0.294 0.000 0.967 280 R CB -0.451 29.556 30.300 -0.489 0.000 0.861 280 R HN 0.368 nan 8.270 nan 0.000 0.442 281 F N 1.137 120.993 119.950 -0.156 0.000 2.293 281 F HA -0.055 4.472 4.527 -0.001 0.000 0.300 281 F C 1.762 177.518 175.800 -0.074 0.000 1.086 281 F CA 0.703 58.644 58.000 -0.098 0.000 1.375 281 F CB -0.535 38.419 39.000 -0.077 0.000 1.045 281 F HN 0.059 nan 8.300 nan 0.000 0.516 282 E N -0.236 120.009 120.200 0.075 0.000 2.482 282 E HA -0.109 4.240 4.350 -0.001 0.000 0.196 282 E C 0.636 177.226 176.600 -0.017 0.000 1.047 282 E CA -0.214 56.192 56.400 0.010 0.000 0.869 282 E CB -0.288 29.396 29.700 -0.027 0.000 0.836 282 E HN 0.136 nan 8.360 nan 0.000 0.520 283 N N 2.327 121.031 118.700 0.006 0.000 2.223 283 N HA -0.082 4.657 4.740 -0.001 0.000 0.271 283 N C -1.631 173.840 175.510 -0.065 0.000 1.315 283 N CA -0.408 52.644 53.050 0.003 0.000 0.835 283 N CB 0.892 39.416 38.487 0.062 0.000 1.066 283 N HN 0.004 nan 8.380 nan 0.000 0.486 284 P HA 0.019 nan 4.420 nan 0.000 0.255 284 P C 0.070 177.133 177.300 -0.396 0.000 1.248 284 P CA 0.727 63.617 63.100 -0.349 0.000 0.807 284 P CB 0.105 31.497 31.700 -0.514 0.000 1.150 285 Y N -1.457 118.852 120.300 0.015 0.000 2.481 285 Y HA 0.148 4.697 4.550 -0.001 0.000 0.258 285 Y C 2.087 177.996 175.900 0.014 0.000 1.103 285 Y CA -0.033 58.075 58.100 0.013 0.000 1.287 285 Y CB -0.527 37.944 38.460 0.019 0.000 1.108 285 Y HN -0.209 nan 8.280 nan 0.000 0.529 286 L N 0.638 121.942 121.223 0.136 0.000 2.131 286 L HA -0.024 4.316 4.340 -0.001 0.000 0.206 286 L C 0.805 177.713 176.870 0.064 0.000 1.087 286 L CA 0.998 55.898 54.840 0.100 0.000 0.767 286 L CB -0.874 41.242 42.059 0.094 0.000 0.917 286 L HN 0.106 nan 8.230 nan 0.000 0.441 287 K N 0.754 121.178 120.400 0.040 0.000 3.278 287 K HA -0.231 4.088 4.320 -0.001 0.000 0.270 287 K C -0.276 176.340 176.600 0.026 0.000 0.955 287 K CA 0.469 56.770 56.287 0.023 0.000 0.723 287 K CB -1.502 31.010 32.500 0.021 0.000 1.382 287 K HN 0.221 nan 8.250 nan 0.000 0.461 288 D N 1.856 122.274 120.400 0.031 0.000 2.336 288 D HA 0.044 4.683 4.640 -0.001 0.000 0.249 288 D C -0.204 176.096 176.300 -0.000 0.000 1.213 288 D CA -0.240 53.777 54.000 0.028 0.000 0.870 288 D CB 0.639 41.474 40.800 0.059 0.000 1.076 288 D HN 0.121 nan 8.370 nan 0.000 0.483 289 D N 2.461 122.861 120.400 -0.001 0.000 2.458 289 D HA -0.089 4.551 4.640 -0.001 0.000 0.243 289 D C 1.691 177.975 176.300 -0.027 0.000 1.146 289 D CA -0.346 53.653 54.000 -0.002 0.000 0.877 289 D CB 1.258 42.066 40.800 0.013 0.000 1.176 289 D HN 0.202 nan 8.370 nan 0.000 0.461 290 V N 2.082 121.983 119.914 -0.023 0.000 2.469 290 V HA -0.191 3.928 4.120 -0.001 0.000 0.251 290 V C 1.958 178.057 176.094 0.009 0.000 1.064 290 V CA 1.950 64.217 62.300 -0.054 0.000 1.066 290 V CB -0.759 31.059 31.823 -0.010 0.000 0.667 290 V HN 0.668 nan 8.190 nan 0.000 0.461 291 E N 0.555 120.816 120.200 0.102 0.000 2.110 291 E HA -0.261 4.089 4.350 -0.001 0.000 0.193 291 E C 2.472 179.174 176.600 0.169 0.000 0.988 291 E CA 1.458 58.001 56.400 0.239 0.000 0.804 291 E CB -0.152 29.637 29.700 0.147 0.000 0.745 291 E HN 0.691 nan 8.360 nan 0.000 0.458 292 R N 0.098 120.625 120.500 0.044 0.000 2.066 292 R HA -0.116 4.224 4.340 -0.001 0.000 0.232 292 R C 2.174 178.416 176.300 -0.097 0.000 1.131 292 R CA 1.490 57.589 56.100 -0.001 0.000 0.955 292 R CB -0.154 30.142 30.300 -0.007 0.000 0.851 292 R HN 0.094 nan 8.270 nan 0.000 0.432 293 V N 0.315 120.109 119.914 -0.200 0.000 2.515 293 V HA -0.090 4.029 4.120 -0.001 0.000 0.250 293 V C 2.200 177.992 176.094 -0.503 0.000 1.058 293 V CA 1.886 63.956 62.300 -0.384 0.000 1.064 293 V CB -0.423 31.029 31.823 -0.619 0.000 0.675 293 V HN 0.651 nan 8.190 nan 0.000 0.461 294 G N 0.568 109.024 108.800 -0.573 0.000 2.920 294 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.208 294 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.208 294 G C 0.922 175.239 174.900 -0.972 0.000 1.159 294 G CA -0.328 44.134 45.100 -1.064 0.000 0.784 294 G HN 0.457 nan 8.290 nan 0.000 0.535 295 R N 0.702 120.950 120.500 -0.420 0.000 2.679 295 R HA 0.055 4.395 4.340 -0.001 0.000 0.268 295 R C -0.264 175.981 176.300 -0.092 0.000 1.044 295 R CA 0.385 56.408 56.100 -0.128 0.000 1.105 295 R CB -0.128 30.200 30.300 0.047 0.000 0.989 295 R HN 0.385 nan 8.270 nan 0.000 0.447 296 Q N 0.614 120.431 119.800 0.029 0.000 2.470 296 Q HA -0.099 4.240 4.340 -0.001 0.000 0.290 296 Q C -1.738 174.280 176.000 0.029 0.000 1.353 296 Q CA 0.559 56.386 55.803 0.041 0.000 0.787 296 Q CB -1.044 27.713 28.738 0.031 0.000 1.158 296 Q HN 0.658 nan 8.270 nan 0.000 0.426 297 P HA -0.172 nan 4.420 nan 0.000 0.222 297 P C 1.253 178.550 177.300 -0.004 0.000 1.147 297 P CA 0.971 64.072 63.100 0.002 0.000 0.790 297 P CB 0.095 31.783 31.700 -0.021 0.000 0.780 298 L N -0.361 120.874 121.223 0.019 0.000 2.056 298 L HA -0.092 4.248 4.340 -0.001 0.000 0.207 298 L C 3.116 179.993 176.870 0.011 0.000 1.078 298 L CA 1.426 56.270 54.840 0.007 0.000 0.749 298 L CB -0.793 41.276 42.059 0.015 0.000 0.901 298 L HN -0.068 nan 8.230 nan 0.000 0.433 299 R N 1.020 121.534 120.500 0.024 0.000 2.091 299 R HA -0.196 4.143 4.340 -0.001 0.000 0.238 299 R C 2.126 178.446 176.300 0.033 0.000 1.136 299 R CA 1.659 57.777 56.100 0.030 0.000 0.959 299 R CB -0.047 30.274 30.300 0.036 0.000 0.856 299 R HN 0.231 nan 8.270 nan 0.000 0.437 300 K N -0.016 120.406 120.400 0.037 0.000 2.439 300 K HA -0.001 4.318 4.320 -0.001 0.000 0.197 300 K C 1.362 177.981 176.600 0.032 0.000 1.041 300 K CA 0.604 56.924 56.287 0.054 0.000 0.970 300 K CB 0.202 32.763 32.500 0.102 0.000 0.773 300 K HN 0.255 nan 8.250 nan 0.000 0.479 301 L N 1.196 122.418 121.223 -0.001 0.000 2.628 301 L HA 0.068 4.407 4.340 -0.001 0.000 0.229 301 L C 0.553 177.414 176.870 -0.014 0.000 1.137 301 L CA -0.429 54.397 54.840 -0.024 0.000 0.909 301 L CB 0.227 42.252 42.059 -0.057 0.000 1.137 301 L HN 0.065 nan 8.230 nan 0.000 0.470 302 S N -0.775 114.928 115.700 0.005 0.000 2.614 302 S HA 0.365 4.834 4.470 -0.001 0.000 0.265 302 S C 1.485 176.094 174.600 0.014 0.000 1.303 302 S CA -0.078 58.127 58.200 0.009 0.000 1.000 302 S CB 1.835 65.047 63.200 0.020 0.000 0.935 302 S HN 0.162 nan 8.310 nan 0.000 0.551 303 A N 2.015 124.843 122.820 0.013 0.000 1.917 303 A HA 0.078 4.398 4.320 -0.001 0.000 0.219 303 A C 1.999 179.606 177.584 0.038 0.000 1.182 303 A CA 1.716 53.761 52.037 0.015 0.000 0.633 303 A CB -1.591 17.416 19.000 0.012 0.000 0.819 303 A HN 1.248 nan 8.150 nan 0.000 0.448 304 G N -1.716 107.117 108.800 0.055 0.000 3.141 304 G HA2 0.212 4.172 3.960 -0.001 0.000 0.218 304 G HA3 0.212 4.172 3.960 -0.001 0.000 0.218 304 G C 0.357 175.327 174.900 0.117 0.000 1.170 304 G CA 0.341 45.495 45.100 0.090 0.000 0.769 304 G HN 0.471 nan 8.290 nan 0.000 0.546 305 D N -0.126 120.327 120.400 0.089 0.000 2.560 305 D HA 0.156 4.795 4.640 -0.001 0.000 0.277 305 D C 1.611 177.965 176.300 0.090 0.000 1.194 305 D CA -0.658 53.401 54.000 0.100 0.000 1.092 305 D CB 1.005 41.850 40.800 0.073 0.000 1.169 305 D HN 0.123 nan 8.370 nan 0.000 0.607 306 R N 0.022 120.575 120.500 0.088 0.000 2.307 306 R HA 0.060 4.400 4.340 -0.001 0.000 0.199 306 R C 1.437 177.734 176.300 -0.004 0.000 1.000 306 R CA 0.817 56.964 56.100 0.079 0.000 1.023 306 R CB -0.119 30.249 30.300 0.113 0.000 0.908 306 R HN 0.279 nan 8.270 nan 0.000 0.473 307 L N -0.385 120.832 121.223 -0.010 0.000 2.547 307 L HA 0.189 4.528 4.340 -0.001 0.000 0.218 307 L C 1.955 178.780 176.870 -0.075 0.000 1.048 307 L CA -0.179 54.639 54.840 -0.038 0.000 0.859 307 L CB 0.028 42.085 42.059 -0.003 0.000 1.128 307 L HN 0.004 nan 8.230 nan 0.000 0.483 308 I N 0.530 121.068 120.570 -0.055 0.000 2.480 308 I HA -0.143 4.027 4.170 -0.001 0.000 0.251 308 I C 2.411 178.489 176.117 -0.065 0.000 1.124 308 I CA 1.261 62.526 61.300 -0.058 0.000 1.444 308 I CB -0.694 37.286 38.000 -0.033 0.000 1.098 308 I HN 0.249 nan 8.210 nan 0.000 0.428 309 K N 1.355 121.728 120.400 -0.044 0.000 2.057 309 K HA -0.121 4.198 4.320 -0.001 0.000 0.207 309 K C -0.584 175.931 176.600 -0.142 0.000 1.049 309 K CA 1.487 57.781 56.287 0.012 0.000 0.931 309 K CB -0.720 31.898 32.500 0.197 0.000 0.714 309 K HN 0.140 nan 8.250 nan 0.000 0.440 310 P HA -0.155 nan 4.420 nan 0.000 0.217 310 P C 1.249 178.422 177.300 -0.213 0.000 1.150 310 P CA 0.842 63.515 63.100 -0.711 0.000 0.832 310 P CB 0.018 31.236 31.700 -0.802 0.000 0.787 311 L N -0.837 120.291 121.223 -0.157 0.000 2.042 311 L HA -0.150 4.190 4.340 -0.001 0.000 0.210 311 L C 2.204 179.033 176.870 -0.068 0.000 1.076 311 L CA 1.787 56.565 54.840 -0.103 0.000 0.749 311 L CB -1.330 40.643 42.059 -0.143 0.000 0.893 311 L HN -0.140 nan 8.230 nan 0.000 0.432 312 L N -0.807 120.385 121.223 -0.052 0.000 2.083 312 L HA -0.134 4.205 4.340 -0.001 0.000 0.209 312 L C 2.543 179.414 176.870 0.002 0.000 1.083 312 L CA 1.226 56.051 54.840 -0.025 0.000 0.752 312 L CB -1.400 40.655 42.059 -0.008 0.000 0.899 312 L HN 0.471 nan 8.230 nan 0.000 0.433 313 G N -0.169 108.664 108.800 0.055 0.000 2.440 313 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.218 313 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.218 313 G C 1.707 176.699 174.900 0.155 0.000 1.154 313 G CA 1.444 46.619 45.100 0.125 0.000 0.767 313 G HN 0.465 nan 8.290 nan 0.000 0.552 314 T N -0.179 114.465 114.554 0.151 0.000 2.821 314 T HA 0.026 4.375 4.350 -0.001 0.000 0.267 314 T C 2.440 177.247 174.700 0.178 0.000 1.046 314 T CA 1.123 63.345 62.100 0.203 0.000 1.139 314 T CB -0.301 68.713 68.868 0.242 0.000 0.871 314 T HN 0.201 nan 8.240 nan 0.000 0.454 315 L N 0.934 122.221 121.223 0.108 0.000 2.046 315 L HA -0.034 4.305 4.340 -0.001 0.000 0.208 315 L C 3.061 179.936 176.870 0.008 0.000 1.077 315 L CA 1.993 56.871 54.840 0.065 0.000 0.747 315 L CB -0.708 41.356 42.059 0.009 0.000 0.896 315 L HN 0.411 nan 8.230 nan 0.000 0.432 316 E N 0.079 120.235 120.200 -0.073 0.000 2.070 316 E HA -0.262 4.087 4.350 -0.001 0.000 0.197 316 E C 1.477 177.945 176.600 -0.220 0.000 1.004 316 E CA 1.772 58.031 56.400 -0.235 0.000 0.805 316 E CB -0.038 29.380 29.700 -0.471 0.000 0.744 316 E HN 0.494 nan 8.360 nan 0.000 0.451 317 Y N 0.109 120.432 120.300 0.039 0.000 2.485 317 Y HA 0.268 4.818 4.550 -0.001 0.000 0.260 317 Y C 0.365 176.285 175.900 0.032 0.000 1.173 317 Y CA 0.217 58.336 58.100 0.031 0.000 1.252 317 Y CB 0.513 38.993 38.460 0.033 0.000 1.123 317 Y HN -0.117 nan 8.280 nan 0.000 0.524 318 S N 0.769 116.565 115.700 0.159 0.000 3.628 318 S HA -0.193 4.277 4.470 -0.001 0.000 0.373 318 S C -0.219 174.441 174.600 0.099 0.000 0.968 318 S CA 0.348 58.613 58.200 0.109 0.000 1.215 318 S CB -2.027 61.221 63.200 0.079 0.000 0.912 318 S HN 0.333 nan 8.310 nan 0.000 0.495 319 L N 1.080 122.377 121.223 0.124 0.000 2.313 319 L HA 0.640 4.979 4.340 -0.001 0.000 0.268 319 L C -2.061 174.824 176.870 0.026 0.000 1.010 319 L CA -2.606 52.285 54.840 0.086 0.000 0.814 319 L CB 1.186 43.323 42.059 0.129 0.000 1.304 319 L HN -0.052 nan 8.230 nan 0.000 0.441 320 P HA 0.218 nan 4.420 nan 0.000 0.286 320 P C -1.055 176.199 177.300 -0.077 0.000 1.269 320 P CA -0.192 62.825 63.100 -0.138 0.000 0.787 320 P CB 0.680 32.337 31.700 -0.072 0.000 0.920 321 H N 0.657 119.746 119.070 0.032 0.000 2.649 321 H HA 0.217 4.772 4.556 -0.001 0.000 0.258 321 H C 1.192 176.535 175.328 0.024 0.000 1.165 321 H CA -0.536 55.527 56.048 0.025 0.000 1.006 321 H CB -0.217 29.555 29.762 0.017 0.000 1.743 321 H HN 0.244 nan 8.280 nan 0.000 0.609 322 K N 0.887 121.320 120.400 0.055 0.000 2.097 322 K HA -0.139 4.181 4.320 -0.001 0.000 0.206 322 K C 0.707 177.364 176.600 0.096 0.000 1.049 322 K CA 1.893 58.233 56.287 0.088 0.000 0.933 322 K CB -0.188 32.328 32.500 0.027 0.000 0.717 322 K HN 0.238 nan 8.250 nan 0.000 0.442 323 N N 0.956 119.703 118.700 0.079 0.000 2.171 323 N HA 0.003 4.742 4.740 -0.001 0.000 0.184 323 N C 1.785 177.342 175.510 0.079 0.000 1.021 323 N CA 0.877 53.971 53.050 0.073 0.000 0.854 323 N CB -0.127 38.398 38.487 0.063 0.000 0.994 323 N HN 0.027 nan 8.380 nan 0.000 0.426 324 L N 0.774 122.049 121.223 0.087 0.000 2.013 324 L HA -0.214 4.126 4.340 -0.001 0.000 0.212 324 L C 1.913 178.818 176.870 0.059 0.000 1.073 324 L CA 0.823 55.703 54.840 0.066 0.000 0.753 324 L CB -0.470 41.622 42.059 0.055 0.000 0.890 324 L HN 0.271 nan 8.230 nan 0.000 0.432 325 I N -0.512 120.108 120.570 0.084 0.000 2.163 325 I HA -0.278 3.892 4.170 -0.001 0.000 0.243 325 I C 2.707 178.868 176.117 0.074 0.000 1.085 325 I CA 1.450 62.792 61.300 0.070 0.000 1.347 325 I CB -1.163 36.903 38.000 0.110 0.000 1.044 325 I HN 0.414 nan 8.210 nan 0.000 0.408 326 Q N 0.527 120.376 119.800 0.081 0.000 2.061 326 Q HA -0.159 4.181 4.340 -0.001 0.000 0.204 326 Q C 2.348 178.402 176.000 0.089 0.000 0.984 326 Q CA 1.832 57.684 55.803 0.082 0.000 0.846 326 Q CB -0.995 27.786 28.738 0.072 0.000 0.902 326 Q HN 0.589 nan 8.270 nan 0.000 0.421 327 G N 1.030 109.881 108.800 0.085 0.000 2.446 327 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.217 327 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.217 327 G C 1.597 176.542 174.900 0.075 0.000 1.168 327 G CA 0.866 46.026 45.100 0.100 0.000 0.771 327 G HN 0.325 nan 8.290 nan 0.000 0.551 328 I N 1.393 121.987 120.570 0.041 0.000 2.226 328 I HA -0.178 3.992 4.170 -0.001 0.000 0.245 328 I C 3.257 179.384 176.117 0.017 0.000 1.100 328 I CA 1.044 62.343 61.300 -0.001 0.000 1.374 328 I CB -0.151 37.840 38.000 -0.015 0.000 1.057 328 I HN 0.248 nan 8.210 nan 0.000 0.413 329 A N 0.648 123.519 122.820 0.085 0.000 1.930 329 A HA -0.082 4.237 4.320 -0.001 0.000 0.217 329 A C 2.420 180.153 177.584 0.248 0.000 1.175 329 A CA 1.719 53.873 52.037 0.194 0.000 0.627 329 A CB -1.307 17.823 19.000 0.216 0.000 0.815 329 A HN 0.462 nan 8.150 nan 0.000 0.443 330 G N -0.110 108.785 108.800 0.158 0.000 2.402 330 G HA2 0.215 4.175 3.960 -0.001 0.000 0.216 330 G HA3 0.215 4.175 3.960 -0.001 0.000 0.216 330 G C 1.079 175.972 174.900 -0.011 0.000 1.162 330 G CA 0.975 46.174 45.100 0.165 0.000 0.777 330 G HN 0.850 nan 8.290 nan 0.000 0.539 334 F N 4.134 124.120 119.950 0.060 0.000 2.541 334 F HA 0.327 4.853 4.527 -0.001 0.000 0.378 334 F C -0.112 175.738 175.800 0.084 0.000 1.068 334 F CA -0.003 58.056 58.000 0.099 0.000 1.199 334 F CB 0.294 39.359 39.000 0.109 0.000 1.091 334 F HN -0.100 nan 8.300 nan 0.000 0.555 335 R N 4.147 124.344 120.500 -0.505 0.000 2.621 335 R HA 0.556 4.896 4.340 -0.001 0.000 0.292 335 R C -1.202 174.713 176.300 -0.641 0.000 0.969 335 R CA -0.998 54.860 56.100 -0.402 0.000 0.887 335 R CB 1.590 31.786 30.300 -0.172 0.000 1.180 335 R HN 0.598 nan 8.270 nan 0.000 0.450 336 S N 0.805 116.268 115.700 -0.396 0.000 2.592 336 S HA 0.180 4.650 4.470 -0.001 0.000 0.275 336 S C 0.216 174.752 174.600 -0.106 0.000 1.169 336 S CA -0.488 57.544 58.200 -0.278 0.000 0.958 336 S CB 1.089 64.106 63.200 -0.305 0.000 1.095 336 S HN 0.475 nan 8.310 nan 0.000 0.471 337 E N 2.578 122.735 120.200 -0.071 0.000 2.072 337 E HA -0.095 4.255 4.350 -0.001 0.000 0.191 337 E C 0.603 177.199 176.600 -0.006 0.000 0.985 337 E CA 1.392 57.773 56.400 -0.031 0.000 0.801 337 E CB -0.101 29.582 29.700 -0.027 0.000 0.750 337 E HN 0.706 nan 8.360 nan 0.000 0.452 338 D N 0.733 121.134 120.400 0.003 0.000 2.371 338 D HA -0.070 4.569 4.640 -0.001 0.000 0.221 338 D C -0.038 176.292 176.300 0.050 0.000 0.986 338 D CA 0.620 54.635 54.000 0.025 0.000 0.899 338 D CB 0.022 40.840 40.800 0.029 0.000 0.902 338 D HN -0.023 nan 8.370 nan 0.000 0.530 339 D N -0.896 119.544 120.400 0.066 0.000 2.441 339 D HA 0.148 4.788 4.640 -0.001 0.000 0.231 339 D C -1.884 174.469 176.300 0.088 0.000 1.073 339 D CA -2.411 51.656 54.000 0.112 0.000 0.850 339 D CB 1.866 42.804 40.800 0.230 0.000 1.062 339 D HN -0.154 nan 8.370 nan 0.000 0.524 340 P HA -0.137 nan 4.420 nan 0.000 0.215 340 P C 1.249 178.584 177.300 0.059 0.000 1.153 340 P CA 1.175 64.305 63.100 0.051 0.000 0.853 340 P CB 0.400 32.125 31.700 0.041 0.000 0.788 341 Q N -0.551 119.295 119.800 0.076 0.000 2.096 341 Q HA -0.156 4.184 4.340 -0.001 0.000 0.204 341 Q C 2.263 178.324 176.000 0.103 0.000 0.982 341 Q CA 1.743 57.594 55.803 0.079 0.000 0.850 341 Q CB -0.771 28.016 28.738 0.081 0.000 0.901 341 Q HN 0.186 nan 8.270 nan 0.000 0.422 342 A N 0.800 123.717 122.820 0.162 0.000 1.933 342 A HA -0.224 4.096 4.320 -0.001 0.000 0.218 342 A C 2.049 179.677 177.584 0.074 0.000 1.175 342 A CA 1.199 53.343 52.037 0.179 0.000 0.628 342 A CB -0.296 18.830 19.000 0.210 0.000 0.814 342 A HN 0.243 nan 8.150 nan 0.000 0.444 343 Q N -0.376 119.454 119.800 0.050 0.000 2.020 343 Q HA -0.192 4.148 4.340 -0.001 0.000 0.202 343 Q C 1.995 178.007 176.000 0.021 0.000 0.982 343 Q CA 1.752 57.569 55.803 0.024 0.000 0.838 343 Q CB -0.628 28.122 28.738 0.020 0.000 0.899 343 Q HN 0.881 nan 8.270 nan 0.000 0.423 344 E N 0.362 120.577 120.200 0.026 0.000 2.058 344 E HA -0.210 4.140 4.350 -0.001 0.000 0.194 344 E C 2.056 178.660 176.600 0.007 0.000 0.997 344 E CA 0.948 57.357 56.400 0.015 0.000 0.801 344 E CB -0.082 29.628 29.700 0.017 0.000 0.746 344 E HN 0.150 nan 8.360 nan 0.000 0.450 345 L N 1.021 122.254 121.223 0.016 0.000 1.990 345 L HA -0.216 4.124 4.340 -0.001 0.000 0.213 345 L C 2.314 179.177 176.870 -0.011 0.000 1.072 345 L CA 2.540 57.380 54.840 0.000 0.000 0.755 345 L CB -0.933 41.142 42.059 0.025 0.000 0.889 345 L HN 0.183 nan 8.230 nan 0.000 0.432 346 A N -0.602 122.223 122.820 0.008 0.000 1.883 346 A HA -0.161 4.159 4.320 -0.001 0.000 0.217 346 A C 2.449 180.031 177.584 -0.004 0.000 1.186 346 A CA 2.230 54.271 52.037 0.007 0.000 0.624 346 A CB -1.325 17.682 19.000 0.012 0.000 0.822 346 A HN 0.640 nan 8.150 nan 0.000 0.444 347 A N -0.781 122.037 122.820 -0.004 0.000 1.933 347 A HA -0.015 4.305 4.320 -0.001 0.000 0.218 347 A C 2.137 179.710 177.584 -0.018 0.000 1.175 347 A CA 1.744 53.777 52.037 -0.008 0.000 0.628 347 A CB -0.569 18.428 19.000 -0.005 0.000 0.814 347 A HN 0.670 nan 8.150 nan 0.000 0.444 348 L N -0.061 121.146 121.223 -0.027 0.000 2.027 348 L HA -0.074 4.266 4.340 -0.001 0.000 0.206 348 L C 2.221 179.055 176.870 -0.059 0.000 1.074 348 L CA 1.769 56.584 54.840 -0.040 0.000 0.745 348 L CB -0.482 41.550 42.059 -0.046 0.000 0.898 348 L HN 0.420 nan 8.230 nan 0.000 0.433 349 I N -0.368 120.156 120.570 -0.077 0.000 2.226 349 I HA -0.284 3.885 4.170 -0.001 0.000 0.245 349 I C 2.592 178.675 176.117 -0.058 0.000 1.100 349 I CA 1.192 62.426 61.300 -0.110 0.000 1.374 349 I CB -0.677 37.223 38.000 -0.166 0.000 1.057 349 I HN 0.349 nan 8.210 nan 0.000 0.413 350 A N 0.370 123.174 122.820 -0.027 0.000 1.902 350 A HA -0.308 4.012 4.320 -0.001 0.000 0.217 350 A C 2.014 179.589 177.584 -0.015 0.000 1.181 350 A CA 2.460 54.492 52.037 -0.009 0.000 0.623 350 A CB -0.721 18.278 19.000 -0.001 0.000 0.818 350 A HN 0.478 nan 8.150 nan 0.000 0.443 351 D N -1.198 119.189 120.400 -0.021 0.000 2.123 351 D HA -0.050 4.590 4.640 -0.001 0.000 0.200 351 D C 1.835 178.121 176.300 -0.025 0.000 0.976 351 D CA 1.381 55.369 54.000 -0.020 0.000 0.831 351 D CB -0.000 40.788 40.800 -0.019 0.000 0.974 351 D HN 0.422 nan 8.370 nan 0.000 0.469 352 K N -1.025 119.353 120.400 -0.037 0.000 2.380 352 K HA 0.366 4.686 4.320 -0.001 0.000 0.198 352 K C 0.379 176.949 176.600 -0.051 0.000 1.070 352 K CA 0.381 56.643 56.287 -0.041 0.000 1.040 352 K CB 1.639 34.112 32.500 -0.045 0.000 0.903 352 K HN 0.211 nan 8.250 nan 0.000 0.549 353 G N 2.291 111.054 108.800 -0.062 0.000 2.690 353 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.686 353 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.686 353 G C -2.363 172.455 174.900 -0.136 0.000 1.277 353 G CA -0.716 44.340 45.100 -0.074 0.000 0.799 353 G HN -0.146 nan 8.290 nan 0.000 0.613 354 P HA -0.132 nan 4.420 nan 0.000 0.219 354 P C 1.557 178.716 177.300 -0.236 0.000 1.150 354 P CA 1.698 64.584 63.100 -0.357 0.000 0.814 354 P CB 0.104 31.477 31.700 -0.546 0.000 0.787 355 Q N 0.268 119.983 119.800 -0.141 0.000 2.016 355 Q HA -0.138 4.201 4.340 -0.001 0.000 0.200 355 Q C 2.190 178.135 176.000 -0.091 0.000 0.978 355 Q CA 1.967 57.710 55.803 -0.099 0.000 0.833 355 Q CB -0.626 28.076 28.738 -0.061 0.000 0.895 355 Q HN 0.097 nan 8.270 nan 0.000 0.427 356 A N 0.804 123.575 122.820 -0.080 0.000 1.933 356 A HA -0.095 4.225 4.320 -0.001 0.000 0.218 356 A C 2.286 179.823 177.584 -0.079 0.000 1.175 356 A CA 1.679 53.676 52.037 -0.067 0.000 0.628 356 A CB -0.957 18.011 19.000 -0.054 0.000 0.814 356 A HN 0.579 nan 8.150 nan 0.000 0.444 357 A N -0.391 122.366 122.820 -0.105 0.000 1.877 357 A HA -0.054 4.266 4.320 -0.001 0.000 0.216 357 A C 2.148 179.662 177.584 -0.117 0.000 1.186 357 A CA 1.802 53.770 52.037 -0.115 0.000 0.620 357 A CB -0.647 18.260 19.000 -0.156 0.000 0.822 357 A HN 0.737 nan 8.150 nan 0.000 0.443 358 L N -0.269 120.871 121.223 -0.139 0.000 2.027 358 L HA -0.013 4.327 4.340 -0.001 0.000 0.206 358 L C 2.652 179.470 176.870 -0.086 0.000 1.074 358 L CA 2.233 56.998 54.840 -0.124 0.000 0.745 358 L CB -0.908 41.069 42.059 -0.136 0.000 0.898 358 L HN 0.337 nan 8.230 nan 0.000 0.433 359 A N -0.876 121.899 122.820 -0.076 0.000 1.883 359 A HA -0.314 4.005 4.320 -0.001 0.000 0.217 359 A C 2.349 179.905 177.584 -0.048 0.000 1.186 359 A CA 1.953 53.956 52.037 -0.056 0.000 0.624 359 A CB -0.814 18.156 19.000 -0.049 0.000 0.822 359 A HN 0.683 nan 8.150 nan 0.000 0.444 360 Q N -0.668 119.102 119.800 -0.050 0.000 2.224 360 Q HA -0.092 4.248 4.340 -0.001 0.000 0.203 360 Q C 1.780 177.758 176.000 -0.037 0.000 0.970 360 Q CA 1.515 57.294 55.803 -0.040 0.000 0.865 360 Q CB -0.193 28.521 28.738 -0.041 0.000 0.922 360 Q HN 0.730 nan 8.270 nan 0.000 0.445 361 I N -0.034 120.508 120.570 -0.046 0.000 2.400 361 I HA -0.151 4.018 4.170 -0.001 0.000 0.248 361 I C 2.390 178.487 176.117 -0.033 0.000 1.109 361 I CA 1.078 62.355 61.300 -0.039 0.000 1.425 361 I CB 0.009 37.978 38.000 -0.052 0.000 1.094 361 I HN 0.232 nan 8.210 nan 0.000 0.425 362 S N -0.152 115.524 115.700 -0.041 0.000 2.470 362 S HA 0.204 4.674 4.470 -0.001 0.000 0.222 362 S C 1.794 176.377 174.600 -0.028 0.000 1.024 362 S CA 0.548 58.727 58.200 -0.035 0.000 0.931 362 S CB 0.524 63.695 63.200 -0.048 0.000 0.791 362 S HN 0.538 nan 8.310 nan 0.000 0.513 363 G N 1.058 109.840 108.800 -0.030 0.000 2.176 363 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.253 363 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.253 363 G C -0.030 174.853 174.900 -0.029 0.000 0.979 363 G CA 0.174 45.259 45.100 -0.025 0.000 0.641 363 G HN 0.543 nan 8.290 nan 0.000 0.530 364 L N 1.400 122.600 121.223 -0.038 0.000 2.456 364 L HA 0.315 4.655 4.340 -0.001 0.000 0.272 364 L C 0.860 177.708 176.870 -0.038 0.000 1.189 364 L CA -0.473 54.342 54.840 -0.042 0.000 0.846 364 L CB 0.462 42.488 42.059 -0.054 0.000 1.111 364 L HN 0.233 nan 8.230 nan 0.000 0.475 365 D N 2.162 122.543 120.400 -0.033 0.000 2.487 365 D HA 0.024 4.664 4.640 -0.001 0.000 0.243 365 D C 0.880 177.162 176.300 -0.030 0.000 1.154 365 D CA 0.397 54.381 54.000 -0.028 0.000 0.876 365 D CB 1.558 42.344 40.800 -0.023 0.000 1.161 365 D HN 0.595 nan 8.370 nan 0.000 0.478 366 A N 4.396 127.198 122.820 -0.030 0.000 2.024 366 A HA -0.234 4.085 4.320 -0.001 0.000 0.220 366 A C 1.739 179.307 177.584 -0.026 0.000 1.164 366 A CA 1.477 53.495 52.037 -0.033 0.000 0.643 366 A CB -0.522 18.458 19.000 -0.032 0.000 0.806 366 A HN 0.785 nan 8.150 nan 0.000 0.451 367 N N 0.307 118.995 118.700 -0.020 0.000 2.467 367 N HA 0.021 4.761 4.740 -0.001 0.000 0.184 367 N C 0.628 176.131 175.510 -0.012 0.000 1.106 367 N CA 0.500 53.542 53.050 -0.014 0.000 0.892 367 N CB 0.028 38.508 38.487 -0.011 0.000 0.969 367 N HN 0.533 nan 8.380 nan 0.000 0.454 368 S N 0.319 116.009 115.700 -0.017 0.000 2.593 368 S HA 0.093 4.563 4.470 -0.001 0.000 0.269 368 S C 0.999 175.594 174.600 -0.008 0.000 1.334 368 S CA -0.579 57.612 58.200 -0.014 0.000 1.015 368 S CB 1.222 64.407 63.200 -0.025 0.000 0.912 368 S HN 0.165 nan 8.310 nan 0.000 0.541 369 E N 0.420 120.621 120.200 0.003 0.000 2.110 369 E HA -0.144 4.206 4.350 -0.001 0.000 0.193 369 E C 2.068 178.677 176.600 0.015 0.000 0.988 369 E CA 1.431 57.842 56.400 0.019 0.000 0.804 369 E CB -0.600 29.123 29.700 0.040 0.000 0.745 369 E HN 0.706 nan 8.360 nan 0.000 0.458 370 V N -0.955 118.949 119.914 -0.017 0.000 2.407 370 V HA -0.194 3.926 4.120 -0.001 0.000 0.248 370 V C 2.274 178.340 176.094 -0.046 0.000 1.055 370 V CA 1.277 63.539 62.300 -0.064 0.000 1.049 370 V CB -0.816 30.897 31.823 -0.183 0.000 0.662 370 V HN 0.034 nan 8.190 nan 0.000 0.455 371 V N 0.534 120.423 119.914 -0.042 0.000 2.358 371 V HA -0.229 3.891 4.120 -0.001 0.000 0.246 371 V C 2.939 179.022 176.094 -0.020 0.000 1.047 371 V CA 2.385 64.662 62.300 -0.039 0.000 1.035 371 V CB -0.683 31.113 31.823 -0.044 0.000 0.658 371 V HN 0.684 nan 8.190 nan 0.000 0.452 372 S N -0.410 115.286 115.700 -0.006 0.000 2.365 372 S HA -0.289 4.181 4.470 -0.001 0.000 0.225 372 S C 1.975 176.590 174.600 0.025 0.000 1.039 372 S CA 2.254 60.460 58.200 0.009 0.000 1.033 372 S CB -0.269 62.940 63.200 0.014 0.000 0.887 372 S HN 0.734 nan 8.310 nan 0.000 0.447 373 E N 0.518 120.738 120.200 0.033 0.000 2.077 373 E HA -0.094 4.256 4.350 -0.001 0.000 0.193 373 E C 2.413 179.045 176.600 0.054 0.000 0.989 373 E CA 1.042 57.474 56.400 0.054 0.000 0.800 373 E CB -0.317 29.433 29.700 0.083 0.000 0.746 373 E HN 0.631 nan 8.360 nan 0.000 0.452 374 A N 0.914 123.754 122.820 0.033 0.000 1.930 374 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 374 A C 2.489 180.115 177.584 0.070 0.000 1.175 374 A CA 1.048 53.109 52.037 0.040 0.000 0.627 374 A CB -0.566 18.431 19.000 -0.004 0.000 0.815 374 A HN 0.108 nan 8.150 nan 0.000 0.443 375 V N -0.258 119.681 119.914 0.041 0.000 2.295 375 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 375 V C 2.745 178.913 176.094 0.123 0.000 1.049 375 V CA 2.457 64.793 62.300 0.061 0.000 1.024 375 V CB -1.280 30.549 31.823 0.011 0.000 0.648 375 V HN 0.607 nan 8.190 nan 0.000 0.447 376 T N 0.656 115.261 114.554 0.086 0.000 2.635 376 T HA -0.278 4.071 4.350 -0.001 0.000 0.267 376 T C 2.043 176.803 174.700 0.100 0.000 1.040 376 T CA 1.995 64.145 62.100 0.082 0.000 1.156 376 T CB -0.530 68.374 68.868 0.060 0.000 0.863 376 T HN 0.592 nan 8.240 nan 0.000 0.430 377 A N 0.204 123.089 122.820 0.108 0.000 1.933 377 A HA -0.100 4.219 4.320 -0.001 0.000 0.218 377 A C 2.101 179.781 177.584 0.159 0.000 1.175 377 A CA 1.685 53.789 52.037 0.112 0.000 0.628 377 A CB -1.023 18.041 19.000 0.106 0.000 0.814 377 A HN 0.631 nan 8.150 nan 0.000 0.444 378 Y N 0.625 120.975 120.300 0.084 0.000 2.145 378 Y HA -0.193 4.357 4.550 -0.001 0.000 0.286 378 Y C 2.262 178.290 175.900 0.214 0.000 1.145 378 Y CA 2.304 60.493 58.100 0.149 0.000 1.148 378 Y CB -0.185 38.266 38.460 -0.015 0.000 0.981 378 Y HN 0.255 nan 8.280 nan 0.000 0.507 379 K N 0.571 121.088 120.400 0.196 0.000 2.097 379 K HA -0.030 4.290 4.320 -0.001 0.000 0.206 379 K C 1.272 177.882 176.600 0.018 0.000 1.049 379 K CA 0.501 56.847 56.287 0.098 0.000 0.933 379 K CB -0.380 32.190 32.500 0.116 0.000 0.717 379 K HN 0.321 nan 8.250 nan 0.000 0.442 382 Q N 0.000 119.642 119.800 -0.264 0.000 2.315 382 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 382 Q CA 0.000 55.678 55.803 -0.209 0.000 1.022 382 Q CB 0.000 28.678 28.738 -0.100 0.000 1.108 382 Q HN 0.000 nan 8.270 nan 0.000 0.481