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 1a4i_1_A DATA FIRST_RESID 2 DATA SEQUENCE APAEILNGKE ISAQIRARLK NQVTQLKEQV PGFTPRLAIL QVGNRDDSNL DATA SEQUENCE YINVKLKAAE EIGIKATHIK LPRTTTESEV MKYITSLNED STVHGFLVQL DATA SEQUENCE PLDSENSINT EEVINAIAPE KDVDGLTSIN AGRLARGDLN DCFIPCTPKG DATA SEQUENCE CLELIKETGV PIAGRHAVVV GRSKIVGAPM HDLLLWNNAT VTTCHSKTAH DATA SEQUENCE LDEEVNKGDI LVVATGQPEM VKGEWIKPGA IVIDCGINYX XXXXXXXXXK DATA SEQUENCE VVGDVAYDEA KERASFITPV PGGVGPMTVA MLMQSTVESA KRFLE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.541 177.584 -0.071 0.000 1.274 2 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 2 A CB 0.000 18.975 19.000 -0.041 0.000 0.831 3 P HA 0.648 nan 4.420 nan 0.000 0.281 3 P C 0.013 177.236 177.300 -0.127 0.000 1.264 3 P CA 0.490 63.529 63.100 -0.101 0.000 0.824 3 P CB 1.066 32.714 31.700 -0.086 0.000 1.092 4 A N 0.866 123.593 122.820 -0.154 0.000 2.547 4 A HA 0.041 4.362 4.320 0.001 0.000 0.233 4 A C 0.564 178.043 177.584 -0.174 0.000 1.067 4 A CA -0.003 51.919 52.037 -0.192 0.000 0.763 4 A CB -0.529 18.373 19.000 -0.163 0.000 1.007 4 A HN 0.643 nan 8.150 nan 0.000 0.506 5 E N 0.736 120.764 120.200 -0.286 0.000 2.415 5 E HA 0.242 4.593 4.350 0.001 0.000 0.263 5 E C -0.620 175.983 176.600 0.005 0.000 0.995 5 E CA 0.349 56.639 56.400 -0.183 0.000 0.915 5 E CB 0.078 29.562 29.700 -0.359 0.000 0.951 5 E HN 0.387 nan 8.360 nan 0.000 0.449 6 I N 5.497 126.107 120.570 0.067 0.000 2.371 6 I HA 0.078 4.249 4.170 0.001 0.000 0.290 6 I C -0.075 176.131 176.117 0.148 0.000 1.028 6 I CA -0.412 60.964 61.300 0.127 0.000 1.345 6 I CB 0.602 38.671 38.000 0.116 0.000 1.407 6 I HN 0.430 nan 8.210 nan 0.000 0.501 7 L N 6.987 128.309 121.223 0.165 0.000 2.385 7 L HA 0.168 4.509 4.340 0.001 0.000 0.285 7 L C 0.461 177.384 176.870 0.087 0.000 1.125 7 L CA -0.181 54.740 54.840 0.134 0.000 0.890 7 L CB -0.269 41.866 42.059 0.126 0.000 1.251 7 L HN 0.547 nan 8.230 nan 0.000 0.445 8 N N 2.478 121.221 118.700 0.071 0.000 2.508 8 N HA 0.070 4.811 4.740 0.001 0.000 0.253 8 N C 1.112 176.642 175.510 0.034 0.000 1.145 8 N CA 0.088 53.166 53.050 0.047 0.000 0.973 8 N CB 1.569 40.082 38.487 0.043 0.000 1.305 8 N HN 0.646 nan 8.380 nan 0.000 0.506 9 G N 3.196 112.013 108.800 0.028 0.000 2.432 9 G HA2 -0.301 3.660 3.960 0.001 0.000 0.219 9 G HA3 -0.301 3.660 3.960 0.001 0.000 0.219 9 G C 1.441 176.349 174.900 0.013 0.000 1.135 9 G CA 1.027 46.138 45.100 0.018 0.000 0.767 9 G HN 0.667 nan 8.290 nan 0.000 0.550 10 K N 0.658 121.066 120.400 0.013 0.000 2.026 10 K HA -0.062 4.258 4.320 0.001 0.000 0.208 10 K C 2.161 178.770 176.600 0.014 0.000 1.048 10 K CA 1.721 58.014 56.287 0.011 0.000 0.929 10 K CB -0.332 32.174 32.500 0.009 0.000 0.713 10 K HN 0.363 nan 8.250 nan 0.000 0.439 11 E N 0.585 120.796 120.200 0.017 0.000 2.072 11 E HA -0.118 4.232 4.350 0.001 0.000 0.191 11 E C 2.171 178.781 176.600 0.018 0.000 0.985 11 E CA 1.367 57.778 56.400 0.018 0.000 0.801 11 E CB -0.138 29.575 29.700 0.022 0.000 0.750 11 E HN 0.370 nan 8.360 nan 0.000 0.452 12 I N 1.446 122.027 120.570 0.019 0.000 2.226 12 I HA -0.279 3.891 4.170 0.001 0.000 0.245 12 I C 2.710 178.835 176.117 0.013 0.000 1.100 12 I CA 1.370 62.680 61.300 0.016 0.000 1.374 12 I CB -0.336 37.674 38.000 0.016 0.000 1.057 12 I HN 0.116 nan 8.210 nan 0.000 0.413 13 S N 1.225 116.932 115.700 0.012 0.000 2.383 13 S HA -0.112 4.358 4.470 0.001 0.000 0.227 13 S C 2.229 176.836 174.600 0.012 0.000 1.026 13 S CA 0.788 58.994 58.200 0.011 0.000 0.981 13 S CB -0.574 62.630 63.200 0.008 0.000 0.818 13 S HN 0.392 nan 8.310 nan 0.000 0.472 14 A N 1.564 124.392 122.820 0.012 0.000 1.933 14 A HA -0.111 4.209 4.320 0.001 0.000 0.218 14 A C 2.307 179.899 177.584 0.013 0.000 1.175 14 A CA 1.574 53.618 52.037 0.013 0.000 0.628 14 A CB -0.823 18.185 19.000 0.013 0.000 0.814 14 A HN 0.643 nan 8.150 nan 0.000 0.444 15 Q N -0.471 119.337 119.800 0.014 0.000 2.084 15 Q HA -0.079 4.262 4.340 0.001 0.000 0.202 15 Q C 1.951 177.959 176.000 0.014 0.000 0.978 15 Q CA 1.627 57.438 55.803 0.014 0.000 0.844 15 Q CB -0.320 28.426 28.738 0.013 0.000 0.898 15 Q HN 0.749 nan 8.270 nan 0.000 0.426 16 I N 0.267 120.845 120.570 0.014 0.000 2.226 16 I HA -0.285 3.885 4.170 0.001 0.000 0.245 16 I C 2.286 178.413 176.117 0.017 0.000 1.100 16 I CA 1.176 62.485 61.300 0.015 0.000 1.374 16 I CB -0.201 37.808 38.000 0.015 0.000 1.057 16 I HN 0.138 nan 8.210 nan 0.000 0.413 17 R N 0.734 121.244 120.500 0.015 0.000 2.096 17 R HA -0.126 4.214 4.340 0.001 0.000 0.235 17 R C 2.441 178.751 176.300 0.017 0.000 1.127 17 R CA 1.431 57.540 56.100 0.016 0.000 0.968 17 R CB -0.510 29.798 30.300 0.014 0.000 0.861 17 R HN 0.370 nan 8.270 nan 0.000 0.440 18 A N 1.488 124.317 122.820 0.016 0.000 1.902 18 A HA -0.197 4.124 4.320 0.001 0.000 0.217 18 A C 2.176 179.770 177.584 0.017 0.000 1.181 18 A CA 1.360 53.406 52.037 0.016 0.000 0.623 18 A CB -0.507 18.502 19.000 0.014 0.000 0.818 18 A HN 0.247 nan 8.150 nan 0.000 0.443 19 R N -0.200 120.310 120.500 0.018 0.000 2.073 19 R HA -0.091 4.250 4.340 0.001 0.000 0.234 19 R C 1.970 178.283 176.300 0.023 0.000 1.134 19 R CA 1.685 57.797 56.100 0.019 0.000 0.952 19 R CB -0.449 29.861 30.300 0.018 0.000 0.850 19 R HN 0.518 nan 8.270 nan 0.000 0.433 20 L N 0.946 122.184 121.223 0.024 0.000 2.083 20 L HA -0.178 4.163 4.340 0.001 0.000 0.209 20 L C 2.798 179.686 176.870 0.031 0.000 1.083 20 L CA 1.640 56.498 54.840 0.030 0.000 0.752 20 L CB -0.484 41.593 42.059 0.030 0.000 0.899 20 L HN 0.284 nan 8.230 nan 0.000 0.433 21 K N 0.693 121.109 120.400 0.026 0.000 2.063 21 K HA -0.204 4.117 4.320 0.001 0.000 0.208 21 K C 1.710 178.327 176.600 0.027 0.000 1.048 21 K CA 1.947 58.249 56.287 0.025 0.000 0.928 21 K CB -0.079 32.434 32.500 0.020 0.000 0.713 21 K HN 0.416 nan 8.250 nan 0.000 0.442 22 N N -0.085 118.630 118.700 0.025 0.000 2.216 22 N HA -0.127 4.614 4.740 0.001 0.000 0.183 22 N C 1.843 177.370 175.510 0.029 0.000 1.017 22 N CA 0.858 53.923 53.050 0.025 0.000 0.861 22 N CB 0.081 38.580 38.487 0.021 0.000 0.986 22 N HN 0.276 nan 8.380 nan 0.000 0.428 23 Q N 0.298 120.117 119.800 0.032 0.000 2.119 23 Q HA -0.067 4.274 4.340 0.001 0.000 0.201 23 Q C 2.047 178.077 176.000 0.049 0.000 0.972 23 Q CA 0.983 56.807 55.803 0.037 0.000 0.847 23 Q CB 0.126 28.886 28.738 0.037 0.000 0.903 23 Q HN 0.206 nan 8.270 nan 0.000 0.433 24 V N 0.268 120.213 119.914 0.052 0.000 2.548 24 V HA -0.211 3.910 4.120 0.001 0.000 0.249 24 V C 2.073 178.206 176.094 0.064 0.000 1.055 24 V CA 1.930 64.270 62.300 0.066 0.000 1.065 24 V CB -0.562 31.295 31.823 0.055 0.000 0.681 24 V HN 0.419 nan 8.190 nan 0.000 0.462 25 T N -0.452 114.131 114.554 0.048 0.000 2.746 25 T HA -0.242 4.109 4.350 0.001 0.000 0.267 25 T C 1.928 176.657 174.700 0.047 0.000 1.039 25 T CA 1.585 63.711 62.100 0.044 0.000 1.142 25 T CB -0.211 68.677 68.868 0.032 0.000 0.866 25 T HN 0.544 nan 8.240 nan 0.000 0.444 26 Q N 0.065 119.890 119.800 0.043 0.000 2.079 26 Q HA -0.023 4.317 4.340 0.001 0.000 0.200 26 Q C 2.330 178.358 176.000 0.047 0.000 0.974 26 Q CA 0.937 56.762 55.803 0.038 0.000 0.840 26 Q CB -0.322 28.433 28.738 0.028 0.000 0.898 26 Q HN 0.306 nan 8.270 nan 0.000 0.430 27 L N 1.302 122.564 121.223 0.065 0.000 2.083 27 L HA -0.179 4.161 4.340 0.001 0.000 0.209 27 L C 1.839 178.784 176.870 0.125 0.000 1.083 27 L CA 1.797 56.689 54.840 0.087 0.000 0.752 27 L CB -0.143 41.994 42.059 0.130 0.000 0.899 27 L HN 0.007 nan 8.230 nan 0.000 0.433 28 K N -0.784 119.692 120.400 0.126 0.000 2.217 28 K HA -0.130 4.190 4.320 0.001 0.000 0.202 28 K C 1.899 178.551 176.600 0.086 0.000 1.051 28 K CA 1.302 57.664 56.287 0.126 0.000 0.952 28 K CB -0.032 32.524 32.500 0.093 0.000 0.736 28 K HN 0.447 nan 8.250 nan 0.000 0.453 29 E N 0.592 120.829 120.200 0.062 0.000 2.216 29 E HA -0.143 4.208 4.350 0.001 0.000 0.192 29 E C 1.894 178.516 176.600 0.037 0.000 0.988 29 E CA 0.750 57.177 56.400 0.044 0.000 0.834 29 E CB 0.221 29.941 29.700 0.033 0.000 0.772 29 E HN 0.292 nan 8.360 nan 0.000 0.479 30 Q N -0.246 119.576 119.800 0.036 0.000 2.163 30 Q HA -0.003 4.338 4.340 0.001 0.000 0.198 30 Q C 0.264 176.273 176.000 0.017 0.000 0.954 30 Q CA 0.694 56.506 55.803 0.016 0.000 0.851 30 Q CB 0.812 29.550 28.738 -0.000 0.000 0.928 30 Q HN 0.022 nan 8.270 nan 0.000 0.459 31 V N 2.241 122.179 119.914 0.041 0.000 2.320 31 V HA 0.263 4.383 4.120 0.001 0.000 0.257 31 V C -2.508 173.659 176.094 0.123 0.000 0.996 31 V CA -1.690 60.645 62.300 0.058 0.000 0.928 31 V CB 0.404 32.232 31.823 0.008 0.000 1.169 31 V HN 0.031 nan 8.190 nan 0.000 0.475 32 P HA 0.215 nan 4.420 nan 0.000 0.262 32 P C 1.224 178.590 177.300 0.110 0.000 1.182 32 P CA 1.772 64.926 63.100 0.090 0.000 0.761 32 P CB 0.706 32.442 31.700 0.059 0.000 0.795 33 G N 2.326 111.191 108.800 0.108 0.000 2.284 33 G HA2 -0.278 3.683 3.960 0.001 0.000 0.230 33 G HA3 -0.278 3.683 3.960 0.001 0.000 0.230 33 G C 0.027 175.013 174.900 0.143 0.000 1.021 33 G CA -0.292 44.869 45.100 0.103 0.000 0.619 33 G HN 0.560 nan 8.290 nan 0.000 0.510 34 F N 3.706 123.692 119.950 0.060 0.000 2.484 34 F HA 0.532 5.060 4.527 0.001 0.000 0.360 34 F C 0.701 176.546 175.800 0.075 0.000 1.101 34 F CA 0.810 58.859 58.000 0.082 0.000 1.251 34 F CB 1.138 40.188 39.000 0.083 0.000 1.132 34 F HN 0.322 nan 8.300 nan 0.000 0.570 35 T N 4.879 118.972 114.554 -0.769 0.000 2.949 35 T HA 0.443 4.793 4.350 0.001 0.000 0.300 35 T C -2.946 171.373 174.700 -0.635 0.000 0.988 35 T CA -2.052 59.742 62.100 -0.511 0.000 0.993 35 T CB 1.299 70.034 68.868 -0.221 0.000 0.984 35 T HN 0.275 nan 8.240 nan 0.000 0.442 36 P HA 0.328 nan 4.420 nan 0.000 0.265 36 P C -0.414 176.905 177.300 0.031 0.000 1.193 36 P CA -0.311 62.723 63.100 -0.109 0.000 0.765 36 P CB 0.480 32.178 31.700 -0.003 0.000 0.823 37 R N 2.726 123.350 120.500 0.206 0.000 2.621 37 R HA 0.640 4.981 4.340 0.001 0.000 0.284 37 R C -1.775 174.519 176.300 -0.010 0.000 0.998 37 R CA -0.945 55.138 56.100 -0.027 0.000 0.895 37 R CB 0.996 31.166 30.300 -0.216 0.000 1.195 37 R HN 0.337 nan 8.270 nan 0.000 0.450 38 L N 3.139 124.359 121.223 -0.005 0.000 2.346 38 L HA 0.847 5.188 4.340 0.001 0.000 0.274 38 L C -1.394 175.486 176.870 0.017 0.000 1.007 38 L CA -0.261 54.590 54.840 0.017 0.000 0.818 38 L CB 1.995 44.063 42.059 0.015 0.000 1.284 38 L HN 0.793 nan 8.230 nan 0.000 0.424 39 A N 5.571 128.428 122.820 0.062 0.000 2.374 39 A HA 0.848 5.168 4.320 0.001 0.000 0.317 39 A C -1.053 176.601 177.584 0.117 0.000 1.094 39 A CA -0.513 51.560 52.037 0.060 0.000 0.765 39 A CB 0.949 19.946 19.000 -0.005 0.000 1.268 39 A HN 0.673 nan 8.150 nan 0.000 0.438 40 I N 1.986 122.614 120.570 0.097 0.000 2.418 40 I HA 0.303 4.474 4.170 0.001 0.000 0.287 40 I C -1.130 175.072 176.117 0.142 0.000 1.008 40 I CA -0.651 60.711 61.300 0.103 0.000 1.104 40 I CB 1.861 39.874 38.000 0.023 0.000 1.264 40 I HN 0.543 nan 8.210 nan 0.000 0.438 41 L N 7.177 128.478 121.223 0.130 0.000 2.265 41 L HA 0.446 4.787 4.340 0.001 0.000 0.289 41 L C -0.414 176.502 176.870 0.076 0.000 1.033 41 L CA 0.225 55.113 54.840 0.080 0.000 0.814 41 L CB 1.252 43.357 42.059 0.077 0.000 1.203 41 L HN 0.636 nan 8.230 nan 0.000 0.423 42 Q N 3.722 123.564 119.800 0.070 0.000 2.342 42 Q HA 0.645 4.985 4.340 0.001 0.000 0.267 42 Q C -1.809 174.186 176.000 -0.009 0.000 1.038 42 Q CA -0.857 54.987 55.803 0.068 0.000 0.832 42 Q CB 2.188 31.038 28.738 0.187 0.000 1.323 42 Q HN 0.542 nan 8.270 nan 0.000 0.448 43 V N 3.795 123.707 119.914 -0.003 0.000 2.357 43 V HA 0.725 4.845 4.120 0.001 0.000 0.284 43 V C 0.535 176.623 176.094 -0.011 0.000 1.018 43 V CA 0.618 62.902 62.300 -0.027 0.000 0.841 43 V CB 0.416 32.229 31.823 -0.017 0.000 0.991 43 V HN 1.089 nan 8.190 nan 0.000 0.437 44 G N 5.060 113.846 108.800 -0.024 0.000 2.512 44 G HA2 -0.146 3.814 3.960 0.001 0.000 0.210 44 G HA3 -0.146 3.814 3.960 0.001 0.000 0.210 44 G C -0.276 174.620 174.900 -0.007 0.000 1.295 44 G CA 0.160 45.252 45.100 -0.013 0.000 0.934 44 G HN 1.002 nan 8.290 nan 0.000 0.554 45 N N -0.185 118.513 118.700 -0.003 0.000 2.604 45 N HA 0.204 4.945 4.740 0.001 0.000 0.284 45 N C 0.100 175.606 175.510 -0.006 0.000 1.716 45 N CA -0.194 52.855 53.050 -0.001 0.000 0.859 45 N CB 0.300 38.780 38.487 -0.012 0.000 1.403 45 N HN 0.695 nan 8.380 nan 0.000 0.501 46 R N 0.126 120.624 120.500 -0.003 0.000 2.537 46 R HA 0.090 4.430 4.340 0.001 0.000 0.280 46 R C 0.350 176.625 176.300 -0.041 0.000 1.058 46 R CA -0.213 55.877 56.100 -0.016 0.000 1.057 46 R CB 0.648 30.946 30.300 -0.004 0.000 0.973 46 R HN 0.226 nan 8.270 nan 0.000 0.438 47 D N 2.044 122.409 120.400 -0.059 0.000 2.144 47 D HA -0.172 4.468 4.640 0.001 0.000 0.199 47 D C 1.276 177.482 176.300 -0.157 0.000 0.984 47 D CA 1.614 55.560 54.000 -0.091 0.000 0.834 47 D CB -0.066 40.678 40.800 -0.094 0.000 0.955 47 D HN 0.609 nan 8.370 nan 0.000 0.465 48 D N 0.068 120.356 120.400 -0.187 0.000 2.117 48 D HA -0.082 4.559 4.640 0.001 0.000 0.198 48 D C 1.832 177.831 176.300 -0.502 0.000 0.982 48 D CA 0.989 54.753 54.000 -0.392 0.000 0.828 48 D CB -0.757 39.886 40.800 -0.261 0.000 0.967 48 D HN -0.012 nan 8.370 nan 0.000 0.464 49 S N 0.524 116.124 115.700 -0.166 0.000 2.382 49 S HA -0.118 4.353 4.470 0.001 0.000 0.228 49 S C 1.690 176.251 174.600 -0.066 0.000 1.027 49 S CA 0.988 59.172 58.200 -0.027 0.000 0.991 49 S CB -0.359 62.865 63.200 0.040 0.000 0.823 49 S HN 0.256 nan 8.310 nan 0.000 0.469 50 N N 1.774 120.428 118.700 -0.077 0.000 2.104 50 N HA -0.009 4.732 4.740 0.001 0.000 0.190 50 N C 1.633 177.090 175.510 -0.089 0.000 1.024 50 N CA 0.889 53.909 53.050 -0.050 0.000 0.853 50 N CB -0.577 37.894 38.487 -0.027 0.000 1.008 50 N HN 0.356 nan 8.380 nan 0.000 0.424 51 L N -0.373 120.749 121.223 -0.168 0.000 2.056 51 L HA -0.152 4.189 4.340 0.001 0.000 0.207 51 L C 2.028 178.859 176.870 -0.066 0.000 1.078 51 L CA 1.009 55.756 54.840 -0.154 0.000 0.749 51 L CB -0.518 41.397 42.059 -0.240 0.000 0.901 51 L HN 0.113 nan 8.230 nan 0.000 0.433 52 Y N -0.181 120.107 120.300 -0.020 0.000 2.242 52 Y HA -0.174 4.377 4.550 0.001 0.000 0.291 52 Y C 2.435 178.298 175.900 -0.061 0.000 1.137 52 Y CA 0.606 58.690 58.100 -0.027 0.000 1.181 52 Y CB -0.710 37.739 38.460 -0.018 0.000 0.989 52 Y HN 0.092 nan 8.280 nan 0.000 0.527 53 I N -0.067 120.533 120.570 0.050 0.000 2.315 53 I HA -0.306 3.864 4.170 0.001 0.000 0.248 53 I C 1.827 177.886 176.117 -0.096 0.000 1.117 53 I CA 1.131 62.371 61.300 -0.100 0.000 1.404 53 I CB -0.315 37.496 38.000 -0.314 0.000 1.071 53 I HN 0.192 nan 8.210 nan 0.000 0.419 54 N N 0.511 119.174 118.700 -0.061 0.000 2.166 54 N HA -0.123 4.618 4.740 0.001 0.000 0.186 54 N C 1.910 177.417 175.510 -0.006 0.000 1.019 54 N CA 1.081 54.111 53.050 -0.034 0.000 0.856 54 N CB -0.455 38.021 38.487 -0.018 0.000 0.993 54 N HN 0.170 nan 8.380 nan 0.000 0.426 55 V N 1.597 121.525 119.914 0.024 0.000 2.343 55 V HA -0.209 3.912 4.120 0.001 0.000 0.247 55 V C 2.136 178.239 176.094 0.015 0.000 1.051 55 V CA 1.513 63.834 62.300 0.034 0.000 1.036 55 V CB -0.371 31.497 31.823 0.074 0.000 0.654 55 V HN 0.311 nan 8.190 nan 0.000 0.451 56 K N -0.104 120.299 120.400 0.006 0.000 2.057 56 K HA -0.104 4.217 4.320 0.001 0.000 0.207 56 K C 2.086 178.676 176.600 -0.016 0.000 1.049 56 K CA 1.338 57.619 56.287 -0.011 0.000 0.931 56 K CB -0.307 32.179 32.500 -0.023 0.000 0.714 56 K HN 0.361 nan 8.250 nan 0.000 0.440 57 L N 1.008 122.215 121.223 -0.028 0.000 2.141 57 L HA -0.147 4.193 4.340 0.001 0.000 0.209 57 L C 2.587 179.453 176.870 -0.006 0.000 1.094 57 L CA 1.073 55.902 54.840 -0.019 0.000 0.763 57 L CB -0.319 41.725 42.059 -0.025 0.000 0.908 57 L HN 0.177 nan 8.230 nan 0.000 0.437 58 K N 0.590 120.989 120.400 -0.002 0.000 2.057 58 K HA -0.158 4.163 4.320 0.001 0.000 0.206 58 K C 2.181 178.783 176.600 0.005 0.000 1.050 58 K CA 1.293 57.582 56.287 0.003 0.000 0.935 58 K CB -0.065 32.439 32.500 0.007 0.000 0.715 58 K HN 0.231 nan 8.250 nan 0.000 0.439 59 A N 1.056 123.879 122.820 0.005 0.000 1.902 59 A HA -0.089 4.231 4.320 0.001 0.000 0.217 59 A C 2.328 179.916 177.584 0.006 0.000 1.181 59 A CA 1.822 53.862 52.037 0.006 0.000 0.623 59 A CB -0.837 18.166 19.000 0.005 0.000 0.818 59 A HN 0.486 nan 8.150 nan 0.000 0.443 60 A N -0.270 122.551 122.820 0.003 0.000 1.877 60 A HA -0.213 4.108 4.320 0.001 0.000 0.216 60 A C 2.034 179.621 177.584 0.005 0.000 1.186 60 A CA 1.929 53.968 52.037 0.004 0.000 0.620 60 A CB -0.623 18.377 19.000 0.001 0.000 0.822 60 A HN 0.668 nan 8.150 nan 0.000 0.443 61 E N -0.274 119.928 120.200 0.004 0.000 2.110 61 E HA -0.235 4.115 4.350 0.001 0.000 0.193 61 E C 1.898 178.502 176.600 0.006 0.000 0.988 61 E CA 1.444 57.847 56.400 0.004 0.000 0.804 61 E CB -0.144 29.559 29.700 0.004 0.000 0.745 61 E HN 0.741 nan 8.360 nan 0.000 0.458 62 E N -0.052 120.152 120.200 0.008 0.000 2.110 62 E HA -0.158 4.192 4.350 0.001 0.000 0.193 62 E C 1.968 178.575 176.600 0.012 0.000 0.988 62 E CA 1.119 57.524 56.400 0.009 0.000 0.804 62 E CB 0.015 29.720 29.700 0.010 0.000 0.745 62 E HN 0.384 nan 8.360 nan 0.000 0.458 63 I N -0.900 119.678 120.570 0.013 0.000 3.059 63 I HA 0.010 4.181 4.170 0.001 0.000 0.270 63 I C 1.355 177.483 176.117 0.018 0.000 1.238 63 I CA 0.624 61.934 61.300 0.017 0.000 1.478 63 I CB 0.395 38.407 38.000 0.019 0.000 1.097 63 I HN 0.280 nan 8.210 nan 0.000 0.455 64 G N 1.340 110.147 108.800 0.013 0.000 2.148 64 G HA2 -0.196 3.764 3.960 0.001 0.000 0.203 64 G HA3 -0.196 3.764 3.960 0.001 0.000 0.203 64 G C 0.162 175.064 174.900 0.003 0.000 0.993 64 G CA -0.567 44.539 45.100 0.010 0.000 0.661 64 G HN 0.235 nan 8.290 nan 0.000 0.518 65 I N 0.994 121.567 120.570 0.005 0.000 2.396 65 I HA 0.318 4.489 4.170 0.001 0.000 0.292 65 I C 0.790 176.900 176.117 -0.011 0.000 0.999 65 I CA -0.624 60.675 61.300 -0.001 0.000 1.310 65 I CB 1.423 39.430 38.000 0.012 0.000 1.404 65 I HN 0.054 nan 8.210 nan 0.000 0.496 66 K N 5.426 125.810 120.400 -0.027 0.000 2.322 66 K HA 0.602 4.923 4.320 0.001 0.000 0.283 66 K C -0.824 175.762 176.600 -0.023 0.000 1.042 66 K CA -0.290 55.978 56.287 -0.031 0.000 0.958 66 K CB 0.800 33.267 32.500 -0.055 0.000 0.984 66 K HN 0.738 nan 8.250 nan 0.000 0.473 67 A N 3.410 126.222 122.820 -0.012 0.000 2.356 67 A HA 0.449 4.770 4.320 0.001 0.000 0.310 67 A C -0.993 176.596 177.584 0.009 0.000 1.075 67 A CA -0.716 51.320 52.037 -0.002 0.000 0.746 67 A CB 1.664 20.664 19.000 0.001 0.000 1.221 67 A HN 0.673 nan 8.150 nan 0.000 0.443 68 T N 2.045 116.608 114.554 0.015 0.000 2.797 68 T HA 0.430 4.781 4.350 0.001 0.000 0.279 68 T C -0.554 174.204 174.700 0.097 0.000 0.991 68 T CA -0.095 62.024 62.100 0.032 0.000 0.979 68 T CB 0.609 69.474 68.868 -0.005 0.000 0.943 68 T HN 0.672 nan 8.240 nan 0.000 0.444 69 H N 3.339 122.396 119.070 -0.021 0.000 2.511 69 H HA 0.559 5.116 4.556 0.001 0.000 0.328 69 H C -0.958 174.349 175.328 -0.035 0.000 1.044 69 H CA -0.915 55.120 56.048 -0.021 0.000 1.212 69 H CB 0.597 30.349 29.762 -0.016 0.000 1.428 69 H HN 0.476 nan 8.280 nan 0.000 0.483 70 I N 5.572 126.144 120.570 0.005 0.000 2.354 70 I HA 0.197 4.368 4.170 0.001 0.000 0.292 70 I C -0.310 175.654 176.117 -0.254 0.000 0.989 70 I CA -0.515 60.689 61.300 -0.159 0.000 1.188 70 I CB 1.615 39.549 38.000 -0.109 0.000 1.342 70 I HN 0.428 nan 8.210 nan 0.000 0.457 71 K N 7.940 128.129 120.400 -0.352 0.000 2.507 71 K HA 0.543 4.864 4.320 0.001 0.000 0.253 71 K C -1.317 175.149 176.600 -0.223 0.000 0.969 71 K CA -0.518 55.600 56.287 -0.282 0.000 0.908 71 K CB 1.013 33.308 32.500 -0.342 0.000 1.127 71 K HN 0.596 nan 8.250 nan 0.000 0.437 72 L N 5.653 126.747 121.223 -0.215 0.000 2.379 72 L HA 0.499 4.840 4.340 0.001 0.000 0.269 72 L C -1.805 174.996 176.870 -0.115 0.000 1.084 72 L CA -2.181 52.532 54.840 -0.212 0.000 0.802 72 L CB 1.132 43.028 42.059 -0.271 0.000 1.175 72 L HN 0.560 nan 8.230 nan 0.000 0.448 73 P HA 0.127 nan 4.420 nan 0.000 0.274 73 P C -0.156 177.122 177.300 -0.035 0.000 1.256 73 P CA -0.440 62.630 63.100 -0.049 0.000 0.795 73 P CB 0.696 32.376 31.700 -0.033 0.000 1.038 74 R N -0.317 120.169 120.500 -0.023 0.000 2.285 74 R HA -0.031 4.309 4.340 0.001 0.000 0.213 74 R C 1.612 177.907 176.300 -0.008 0.000 1.068 74 R CA 1.567 57.658 56.100 -0.014 0.000 1.004 74 R CB -0.792 29.502 30.300 -0.010 0.000 0.873 74 R HN 0.636 nan 8.270 nan 0.000 0.467 75 T N -2.657 111.892 114.554 -0.008 0.000 3.129 75 T HA 0.034 4.385 4.350 0.001 0.000 0.251 75 T C 0.819 175.521 174.700 0.003 0.000 1.117 75 T CA -0.074 62.025 62.100 -0.001 0.000 1.034 75 T CB 0.021 68.889 68.868 0.000 0.000 0.968 75 T HN -0.117 nan 8.240 nan 0.000 0.526 76 T N 4.008 118.562 114.554 -0.001 0.000 2.940 76 T HA 0.336 4.687 4.350 0.001 0.000 0.309 76 T C 0.709 175.418 174.700 0.015 0.000 1.056 76 T CA 0.139 62.243 62.100 0.006 0.000 1.137 76 T CB 0.803 69.662 68.868 -0.014 0.000 0.976 76 T HN 0.661 nan 8.240 nan 0.000 0.547 77 T N -0.408 114.162 114.554 0.028 0.000 2.944 77 T HA 0.387 4.737 4.350 0.001 0.000 0.284 77 T C 1.211 175.933 174.700 0.037 0.000 1.010 77 T CA -0.995 61.123 62.100 0.029 0.000 1.025 77 T CB 1.578 70.463 68.868 0.029 0.000 1.079 77 T HN 0.642 nan 8.240 nan 0.000 0.516 78 E N 0.456 120.676 120.200 0.033 0.000 2.085 78 E HA -0.187 4.164 4.350 0.001 0.000 0.194 78 E C 2.114 178.743 176.600 0.049 0.000 0.994 78 E CA 1.485 57.909 56.400 0.039 0.000 0.801 78 E CB -0.283 29.436 29.700 0.032 0.000 0.743 78 E HN 0.695 nan 8.360 nan 0.000 0.453 79 S N -0.050 115.675 115.700 0.042 0.000 2.368 79 S HA -0.206 4.264 4.470 0.001 0.000 0.225 79 S C 1.768 176.404 174.600 0.061 0.000 1.030 79 S CA 1.539 59.765 58.200 0.043 0.000 0.999 79 S CB -0.256 62.962 63.200 0.030 0.000 0.844 79 S HN 0.350 nan 8.310 nan 0.000 0.459 80 E N 0.090 120.337 120.200 0.077 0.000 2.072 80 E HA -0.083 4.268 4.350 0.001 0.000 0.191 80 E C 2.177 178.909 176.600 0.220 0.000 0.985 80 E CA 1.363 57.843 56.400 0.133 0.000 0.801 80 E CB -0.242 29.539 29.700 0.135 0.000 0.750 80 E HN 0.399 nan 8.360 nan 0.000 0.452 81 V N 1.496 121.499 119.914 0.149 0.000 2.332 81 V HA -0.281 3.840 4.120 0.001 0.000 0.248 81 V C 2.311 178.506 176.094 0.168 0.000 1.055 81 V CA 1.368 63.759 62.300 0.152 0.000 1.038 81 V CB -0.352 31.517 31.823 0.077 0.000 0.651 81 V HN 0.347 nan 8.190 nan 0.000 0.450 82 M N -0.636 119.033 119.600 0.115 0.000 2.213 82 M HA -0.120 4.361 4.480 0.001 0.000 0.263 82 M C 2.163 178.507 176.300 0.074 0.000 1.062 82 M CA 1.539 56.894 55.300 0.091 0.000 1.105 82 M CB -1.053 31.583 32.600 0.061 0.000 1.385 82 M HN 0.306 nan 8.290 nan 0.000 0.417 83 K N -0.322 120.114 120.400 0.060 0.000 2.057 83 K HA -0.139 4.181 4.320 0.001 0.000 0.207 83 K C 2.005 178.554 176.600 -0.085 0.000 1.049 83 K CA 1.548 57.813 56.287 -0.037 0.000 0.931 83 K CB -0.799 31.638 32.500 -0.105 0.000 0.714 83 K HN 0.374 nan 8.250 nan 0.000 0.440 84 Y N 1.147 121.427 120.300 -0.034 0.000 2.242 84 Y HA -0.061 4.489 4.550 0.001 0.000 0.291 84 Y C 2.301 178.137 175.900 -0.106 0.000 1.137 84 Y CA 0.805 58.862 58.100 -0.070 0.000 1.181 84 Y CB -0.375 38.050 38.460 -0.059 0.000 0.989 84 Y HN -0.050 nan 8.280 nan 0.000 0.527 85 I N -0.928 119.712 120.570 0.118 0.000 2.226 85 I HA -0.314 3.857 4.170 0.001 0.000 0.245 85 I C 2.171 178.315 176.117 0.045 0.000 1.100 85 I CA 1.617 62.980 61.300 0.105 0.000 1.374 85 I CB -0.626 37.508 38.000 0.223 0.000 1.057 85 I HN 0.167 nan 8.210 nan 0.000 0.413 86 T N 0.070 114.644 114.554 0.033 0.000 2.746 86 T HA -0.157 4.194 4.350 0.001 0.000 0.267 86 T C 2.125 176.795 174.700 -0.049 0.000 1.039 86 T CA 1.807 63.913 62.100 0.010 0.000 1.142 86 T CB -0.169 68.698 68.868 -0.002 0.000 0.866 86 T HN 0.293 nan 8.240 nan 0.000 0.444 87 S N 1.292 116.931 115.700 -0.102 0.000 2.368 87 S HA 0.034 4.504 4.470 0.001 0.000 0.225 87 S C 2.014 176.509 174.600 -0.174 0.000 1.030 87 S CA 0.873 58.991 58.200 -0.137 0.000 0.999 87 S CB -0.418 62.675 63.200 -0.179 0.000 0.844 87 S HN 0.357 nan 8.310 nan 0.000 0.459 88 L N 1.537 122.579 121.223 -0.302 0.000 2.109 88 L HA -0.073 4.268 4.340 0.001 0.000 0.207 88 L C 2.149 178.841 176.870 -0.297 0.000 1.086 88 L CA 0.712 55.236 54.840 -0.526 0.000 0.760 88 L CB -0.567 40.683 42.059 -1.349 0.000 0.910 88 L HN 0.234 nan 8.230 nan 0.000 0.437 89 N N 0.274 118.929 118.700 -0.075 0.000 2.166 89 N HA -0.183 4.557 4.740 0.001 0.000 0.186 89 N C 1.571 177.118 175.510 0.061 0.000 1.019 89 N CA 1.268 54.402 53.050 0.141 0.000 0.856 89 N CB -0.043 38.543 38.487 0.165 0.000 0.993 89 N HN 0.433 nan 8.380 nan 0.000 0.426 90 E N -0.105 120.096 120.200 0.001 0.000 2.478 90 E HA -0.018 4.333 4.350 0.001 0.000 0.194 90 E C -0.330 176.258 176.600 -0.021 0.000 1.045 90 E CA -0.116 56.285 56.400 0.003 0.000 0.868 90 E CB 0.213 29.908 29.700 -0.010 0.000 0.885 90 E HN 0.179 nan 8.360 nan 0.000 0.505 91 D N 0.514 120.875 120.400 -0.065 0.000 2.352 91 D HA 0.007 4.647 4.640 0.001 0.000 0.245 91 D C 0.801 177.039 176.300 -0.103 0.000 1.224 91 D CA -0.012 53.934 54.000 -0.090 0.000 0.879 91 D CB 0.973 41.692 40.800 -0.136 0.000 1.057 91 D HN -0.065 nan 8.370 nan 0.000 0.491 92 S N 1.747 117.406 115.700 -0.067 0.000 2.419 92 S HA -0.216 4.255 4.470 0.001 0.000 0.235 92 S C 1.894 176.338 174.600 -0.261 0.000 1.019 92 S CA 1.449 59.608 58.200 -0.069 0.000 0.982 92 S CB -0.587 62.650 63.200 0.063 0.000 0.789 92 S HN 0.661 nan 8.310 nan 0.000 0.490 93 T N -0.586 113.815 114.554 -0.255 0.000 3.085 93 T HA 0.165 4.515 4.350 0.001 0.000 0.263 93 T C 0.521 174.821 174.700 -0.667 0.000 1.127 93 T CA 0.030 61.904 62.100 -0.376 0.000 1.103 93 T CB -0.456 68.285 68.868 -0.211 0.000 0.921 93 T HN 0.177 nan 8.240 nan 0.000 0.510 94 V N 2.872 122.477 119.914 -0.516 0.000 2.364 94 V HA 0.274 4.394 4.120 0.001 0.000 0.272 94 V C 0.916 176.732 176.094 -0.463 0.000 1.036 94 V CA -0.790 61.238 62.300 -0.453 0.000 0.880 94 V CB 0.907 32.598 31.823 -0.219 0.000 0.991 94 V HN 0.459 nan 8.190 nan 0.000 0.460 95 H N 3.430 122.449 119.070 -0.085 0.000 2.431 95 H HA 0.265 4.822 4.556 0.001 0.000 0.295 95 H C 1.046 176.402 175.328 0.048 0.000 1.038 95 H CA 0.993 57.016 56.048 -0.041 0.000 1.360 95 H CB 0.795 30.550 29.762 -0.011 0.000 1.433 95 H HN 0.667 nan 8.280 nan 0.000 0.536 96 G N 0.179 109.050 108.800 0.119 0.000 2.696 96 G HA2 0.473 4.434 3.960 0.001 0.000 0.295 96 G HA3 0.473 4.434 3.960 0.001 0.000 0.295 96 G C -1.490 173.490 174.900 0.135 0.000 1.398 96 G CA -0.667 44.457 45.100 0.041 0.000 0.920 96 G HN 0.168 nan 8.290 nan 0.000 0.492 97 F N -0.250 119.643 119.950 -0.094 0.000 2.711 97 F HA 0.876 5.404 4.527 0.001 0.000 0.313 97 F C -1.503 174.253 175.800 -0.075 0.000 1.141 97 F CA -1.629 56.330 58.000 -0.069 0.000 0.941 97 F CB 1.551 40.526 39.000 -0.042 0.000 1.349 97 F HN 0.696 nan 8.300 nan 0.000 0.464 98 L N -0.128 121.156 121.223 0.101 0.000 2.469 98 L HA 0.917 5.257 4.340 0.001 0.000 0.256 98 L C -1.814 175.125 176.870 0.113 0.000 1.006 98 L CA -1.223 53.603 54.840 -0.024 0.000 0.832 98 L CB 1.840 43.862 42.059 -0.062 0.000 1.421 98 L HN 0.582 nan 8.230 nan 0.000 0.410 99 V N 1.462 121.409 119.914 0.055 0.000 2.370 99 V HA 0.458 4.578 4.120 0.001 0.000 0.279 99 V C 0.061 176.180 176.094 0.042 0.000 1.029 99 V CA -0.259 62.086 62.300 0.076 0.000 0.870 99 V CB 1.059 32.925 31.823 0.071 0.000 0.984 99 V HN 0.910 nan 8.190 nan 0.000 0.451 100 Q N 4.482 124.311 119.800 0.049 0.000 2.313 100 Q HA 0.444 4.784 4.340 0.001 0.000 0.266 100 Q C -1.080 174.947 176.000 0.045 0.000 0.989 100 Q CA 0.423 56.251 55.803 0.043 0.000 0.890 100 Q CB 0.796 29.565 28.738 0.051 0.000 1.200 100 Q HN 0.685 nan 8.270 nan 0.000 0.396 101 L N 5.955 127.204 121.223 0.042 0.000 2.334 101 L HA 0.672 5.012 4.340 0.001 0.000 0.273 101 L C -1.887 175.019 176.870 0.061 0.000 1.013 101 L CA -2.245 52.620 54.840 0.042 0.000 0.816 101 L CB 1.672 43.747 42.059 0.027 0.000 1.278 101 L HN 0.730 nan 8.230 nan 0.000 0.431 102 P HA 0.305 nan 4.420 nan 0.000 0.279 102 P C -0.910 176.413 177.300 0.038 0.000 1.252 102 P CA -0.594 62.531 63.100 0.042 0.000 0.811 102 P CB 0.970 32.695 31.700 0.041 0.000 1.035 103 L N 1.355 122.595 121.223 0.030 0.000 2.416 103 L HA 0.150 4.491 4.340 0.001 0.000 0.272 103 L C 0.719 177.601 176.870 0.020 0.000 1.161 103 L CA 0.185 55.040 54.840 0.024 0.000 0.845 103 L CB -0.139 41.933 42.059 0.021 0.000 1.119 103 L HN 0.422 nan 8.230 nan 0.000 0.464 104 D N 2.254 122.663 120.400 0.015 0.000 2.458 104 D HA 0.272 4.912 4.640 0.001 0.000 0.258 104 D C -0.687 175.615 176.300 0.004 0.000 1.134 104 D CA -0.086 53.921 54.000 0.011 0.000 0.915 104 D CB 1.003 41.809 40.800 0.010 0.000 1.028 104 D HN 0.389 nan 8.370 nan 0.000 0.508 105 S N 1.917 117.620 115.700 0.006 0.000 2.568 105 S HA 0.272 4.742 4.470 0.001 0.000 0.293 105 S C 1.017 175.620 174.600 0.005 0.000 1.089 105 S CA -0.619 57.583 58.200 0.003 0.000 0.945 105 S CB 1.333 64.536 63.200 0.004 0.000 1.077 105 S HN 0.421 nan 8.310 nan 0.000 0.485 106 E N 2.139 122.341 120.200 0.003 0.000 2.347 106 E HA -0.008 4.342 4.350 0.001 0.000 0.196 106 E C -0.008 176.596 176.600 0.006 0.000 1.008 106 E CA 0.492 56.895 56.400 0.004 0.000 0.852 106 E CB -0.122 29.580 29.700 0.002 0.000 0.783 106 E HN 0.433 nan 8.360 nan 0.000 0.505 107 N N 0.954 119.658 118.700 0.007 0.000 2.489 107 N HA 0.153 4.893 4.740 0.001 0.000 0.284 107 N C -0.977 174.540 175.510 0.011 0.000 1.158 107 N CA -0.468 52.588 53.050 0.010 0.000 0.965 107 N CB 1.771 40.265 38.487 0.011 0.000 1.195 107 N HN -0.057 nan 8.380 nan 0.000 0.506 108 S N 0.919 116.626 115.700 0.012 0.000 2.488 108 S HA 0.349 4.820 4.470 0.001 0.000 0.278 108 S C 0.323 174.932 174.600 0.015 0.000 1.259 108 S CA -0.254 57.954 58.200 0.013 0.000 1.061 108 S CB -0.139 63.068 63.200 0.012 0.000 0.910 108 S HN 0.296 nan 8.310 nan 0.000 0.491 109 I N 3.365 123.945 120.570 0.016 0.000 2.466 109 I HA 0.255 4.425 4.170 0.001 0.000 0.289 109 I C -0.148 175.981 176.117 0.020 0.000 1.026 109 I CA -0.756 60.556 61.300 0.020 0.000 1.078 109 I CB 1.670 39.682 38.000 0.022 0.000 1.249 109 I HN 0.442 nan 8.210 nan 0.000 0.429 110 N N 4.267 122.980 118.700 0.021 0.000 2.399 110 N HA 0.089 4.830 4.740 0.001 0.000 0.259 110 N C 0.801 176.324 175.510 0.022 0.000 1.160 110 N CA 0.329 53.391 53.050 0.020 0.000 0.946 110 N CB 1.102 39.601 38.487 0.019 0.000 1.156 110 N HN 0.579 nan 8.380 nan 0.000 0.489 111 T N 2.631 117.198 114.554 0.021 0.000 2.788 111 T HA -0.175 4.176 4.350 0.001 0.000 0.268 111 T C 1.459 176.172 174.700 0.021 0.000 1.044 111 T CA 1.219 63.332 62.100 0.022 0.000 1.139 111 T CB 0.010 68.889 68.868 0.019 0.000 0.867 111 T HN 0.655 nan 8.240 nan 0.000 0.454 112 E N 0.854 121.065 120.200 0.018 0.000 2.077 112 E HA -0.182 4.168 4.350 0.001 0.000 0.193 112 E C 2.122 178.734 176.600 0.020 0.000 0.989 112 E CA 1.149 57.559 56.400 0.016 0.000 0.800 112 E CB 0.006 29.714 29.700 0.014 0.000 0.746 112 E HN 0.562 nan 8.360 nan 0.000 0.452 113 E N -0.314 119.900 120.200 0.023 0.000 2.077 113 E HA -0.165 4.185 4.350 0.001 0.000 0.193 113 E C 2.147 178.768 176.600 0.036 0.000 0.989 113 E CA 1.217 57.634 56.400 0.027 0.000 0.800 113 E CB 0.149 29.865 29.700 0.027 0.000 0.746 113 E HN 0.135 nan 8.360 nan 0.000 0.452 114 V N 1.475 121.412 119.914 0.039 0.000 2.295 114 V HA -0.252 3.868 4.120 0.001 0.000 0.246 114 V C 2.198 178.324 176.094 0.053 0.000 1.049 114 V CA 1.195 63.528 62.300 0.054 0.000 1.024 114 V CB -0.304 31.551 31.823 0.054 0.000 0.648 114 V HN 0.310 nan 8.190 nan 0.000 0.447 115 I N 0.646 121.236 120.570 0.033 0.000 2.226 115 I HA -0.185 3.986 4.170 0.001 0.000 0.245 115 I C 2.044 178.166 176.117 0.008 0.000 1.100 115 I CA 1.535 62.843 61.300 0.013 0.000 1.374 115 I CB -1.376 36.625 38.000 0.002 0.000 1.057 115 I HN 0.398 nan 8.210 nan 0.000 0.413 116 N N 0.880 119.592 118.700 0.019 0.000 2.521 116 N HA 0.025 4.766 4.740 0.001 0.000 0.188 116 N C 1.629 177.158 175.510 0.032 0.000 1.146 116 N CA 0.764 53.826 53.050 0.020 0.000 0.893 116 N CB 0.251 38.750 38.487 0.020 0.000 0.975 116 N HN 0.306 nan 8.380 nan 0.000 0.451 117 A N 0.306 123.154 122.820 0.047 0.000 2.169 117 A HA 0.147 4.468 4.320 0.001 0.000 0.212 117 A C 1.028 178.667 177.584 0.092 0.000 1.153 117 A CA -0.105 51.974 52.037 0.070 0.000 0.756 117 A CB -0.036 19.015 19.000 0.085 0.000 0.813 117 A HN 0.129 nan 8.150 nan 0.000 0.471 118 I N 1.257 121.859 120.570 0.053 0.000 2.556 118 I HA 0.209 4.380 4.170 0.001 0.000 0.284 118 I C 0.959 177.074 176.117 -0.003 0.000 1.114 118 I CA -0.448 60.851 61.300 -0.002 0.000 1.418 118 I CB 1.080 38.925 38.000 -0.258 0.000 1.394 118 I HN 0.258 nan 8.210 nan 0.000 0.552 119 A N 9.544 132.398 122.820 0.056 0.000 2.520 119 A HA 0.202 4.522 4.320 0.001 0.000 0.245 119 A C -1.333 176.272 177.584 0.035 0.000 1.072 119 A CA -0.973 51.107 52.037 0.072 0.000 0.761 119 A CB -0.255 18.824 19.000 0.133 0.000 1.004 119 A HN 0.602 nan 8.150 nan 0.000 0.499 120 P HA -0.133 nan 4.420 nan 0.000 0.220 120 P C 0.600 178.017 177.300 0.196 0.000 1.148 120 P CA 1.233 64.390 63.100 0.095 0.000 0.803 120 P CB 0.217 31.963 31.700 0.076 0.000 0.782 121 E N 0.235 120.549 120.200 0.190 0.000 2.268 121 E HA -0.097 4.253 4.350 0.001 0.000 0.195 121 E C 1.533 178.338 176.600 0.341 0.000 0.995 121 E CA 1.025 57.595 56.400 0.284 0.000 0.836 121 E CB -0.478 29.346 29.700 0.207 0.000 0.763 121 E HN 0.374 nan 8.360 nan 0.000 0.491 122 K N 0.412 120.897 120.400 0.141 0.000 2.358 122 K HA 0.045 4.365 4.320 0.001 0.000 0.200 122 K C 0.002 176.404 176.600 -0.330 0.000 1.030 122 K CA 0.010 56.284 56.287 -0.021 0.000 1.097 122 K CB 0.490 33.021 32.500 0.051 0.000 0.862 122 K HN -0.036 nan 8.250 nan 0.000 0.534 123 D N 2.019 122.252 120.400 -0.277 0.000 2.608 123 D HA -0.023 4.618 4.640 0.001 0.000 0.224 123 D C 1.148 177.063 176.300 -0.641 0.000 1.123 123 D CA -0.232 53.545 54.000 -0.371 0.000 1.030 123 D CB 0.448 41.182 40.800 -0.109 0.000 1.093 123 D HN -0.022 nan 8.370 nan 0.000 0.497 124 V N -0.365 119.080 119.914 -0.782 0.000 3.141 124 V HA -0.027 4.094 4.120 0.001 0.000 0.265 124 V C 1.288 177.135 176.094 -0.412 0.000 1.126 124 V CA 0.982 62.742 62.300 -0.901 0.000 1.141 124 V CB -0.165 31.317 31.823 -0.569 0.000 0.743 124 V HN 0.127 nan 8.190 nan 0.000 0.492 125 D N 1.205 121.443 120.400 -0.271 0.000 2.355 125 D HA 0.207 4.847 4.640 0.001 0.000 0.218 125 D C 1.848 178.107 176.300 -0.069 0.000 1.004 125 D CA 1.044 54.964 54.000 -0.135 0.000 0.880 125 D CB 0.092 40.828 40.800 -0.107 0.000 0.911 125 D HN 0.705 nan 8.370 nan 0.000 0.528 126 G N 0.850 109.619 108.800 -0.051 0.000 2.221 126 G HA2 -0.291 3.669 3.960 0.001 0.000 0.265 126 G HA3 -0.291 3.669 3.960 0.001 0.000 0.265 126 G C 0.856 175.773 174.900 0.027 0.000 1.041 126 G CA 0.462 45.596 45.100 0.057 0.000 0.807 126 G HN 0.427 nan 8.290 nan 0.000 0.502 127 L N 0.556 121.772 121.223 -0.010 0.000 2.616 127 L HA 0.180 4.521 4.340 0.001 0.000 0.229 127 L C 2.007 178.878 176.870 0.001 0.000 1.110 127 L CA 0.608 55.445 54.840 -0.004 0.000 0.884 127 L CB -0.243 41.806 42.059 -0.017 0.000 1.115 127 L HN 0.485 nan 8.230 nan 0.000 0.481 128 T N -3.449 111.104 114.554 -0.002 0.000 2.855 128 T HA 0.027 4.378 4.350 0.001 0.000 0.314 128 T C 1.321 176.031 174.700 0.018 0.000 1.077 128 T CA -0.205 61.898 62.100 0.005 0.000 1.095 128 T CB 1.387 70.258 68.868 0.005 0.000 0.987 128 T HN -0.015 nan 8.240 nan 0.000 0.546 129 S N 0.946 116.656 115.700 0.017 0.000 2.402 129 S HA -0.036 4.435 4.470 0.001 0.000 0.229 129 S C 1.926 176.537 174.600 0.019 0.000 1.021 129 S CA 0.775 58.986 58.200 0.019 0.000 0.974 129 S CB -0.619 62.591 63.200 0.016 0.000 0.800 129 S HN 0.681 nan 8.310 nan 0.000 0.484 130 I N 2.035 122.617 120.570 0.019 0.000 2.179 130 I HA -0.209 3.962 4.170 0.001 0.000 0.242 130 I C 2.209 178.335 176.117 0.017 0.000 1.088 130 I CA 0.966 62.275 61.300 0.016 0.000 1.357 130 I CB -0.401 37.610 38.000 0.019 0.000 1.051 130 I HN 0.235 nan 8.210 nan 0.000 0.409 131 N N 0.959 119.678 118.700 0.032 0.000 2.188 131 N HA -0.087 4.654 4.740 0.001 0.000 0.184 131 N C 1.894 177.424 175.510 0.032 0.000 1.018 131 N CA 1.521 54.594 53.050 0.039 0.000 0.858 131 N CB -0.257 38.282 38.487 0.087 0.000 0.989 131 N HN 0.352 nan 8.380 nan 0.000 0.426 132 A N 0.546 123.387 122.820 0.035 0.000 1.930 132 A HA 0.021 4.342 4.320 0.001 0.000 0.217 132 A C 2.320 179.927 177.584 0.037 0.000 1.175 132 A CA 1.793 53.855 52.037 0.041 0.000 0.627 132 A CB -1.021 18.002 19.000 0.039 0.000 0.815 132 A HN 0.347 nan 8.150 nan 0.000 0.443 133 G N -0.839 107.975 108.800 0.023 0.000 2.448 133 G HA2 -0.146 3.815 3.960 0.001 0.000 0.218 133 G HA3 -0.146 3.815 3.960 0.001 0.000 0.218 133 G C 1.749 176.644 174.900 -0.008 0.000 1.135 133 G CA 0.744 45.854 45.100 0.016 0.000 0.784 133 G HN 0.552 nan 8.290 nan 0.000 0.543 134 R N -0.747 119.737 120.500 -0.026 0.000 2.062 134 R HA 0.057 4.397 4.340 0.001 0.000 0.229 134 R C 2.420 178.661 176.300 -0.098 0.000 1.128 134 R CA 1.036 57.093 56.100 -0.072 0.000 0.960 134 R CB -0.542 29.716 30.300 -0.070 0.000 0.855 134 R HN 0.345 nan 8.270 nan 0.000 0.432 135 L N 0.924 122.123 121.223 -0.039 0.000 2.042 135 L HA -0.092 4.249 4.340 0.001 0.000 0.210 135 L C 2.130 179.035 176.870 0.059 0.000 1.076 135 L CA 2.052 56.887 54.840 -0.008 0.000 0.749 135 L CB -0.720 41.373 42.059 0.057 0.000 0.893 135 L HN 0.150 nan 8.230 nan 0.000 0.432 136 A N -0.969 121.916 122.820 0.108 0.000 2.067 136 A HA -0.100 4.221 4.320 0.001 0.000 0.219 136 A C 1.915 179.665 177.584 0.277 0.000 1.158 136 A CA 1.120 53.294 52.037 0.228 0.000 0.661 136 A CB -0.403 18.690 19.000 0.155 0.000 0.801 136 A HN 0.465 nan 8.150 nan 0.000 0.452 137 R N -1.506 119.010 120.500 0.026 0.000 2.432 137 R HA 0.236 4.577 4.340 0.001 0.000 0.260 137 R C 1.071 176.972 176.300 -0.665 0.000 0.935 137 R CA 0.568 56.616 56.100 -0.087 0.000 1.080 137 R CB -0.353 29.909 30.300 -0.063 0.000 1.155 137 R HN 0.777 nan 8.270 nan 0.000 0.531 138 G N 1.378 109.464 108.800 -1.190 0.000 2.141 138 G HA2 -0.205 3.756 3.960 0.001 0.000 0.242 138 G HA3 -0.205 3.756 3.960 0.001 0.000 0.242 138 G C -0.492 173.886 174.900 -0.870 0.000 0.982 138 G CA -0.046 43.836 45.100 -2.030 0.000 0.662 138 G HN 0.236 nan 8.290 nan 0.000 0.527 139 D N 0.707 120.803 120.400 -0.507 0.000 2.494 139 D HA 0.422 5.063 4.640 0.001 0.000 0.217 139 D C 1.078 177.247 176.300 -0.218 0.000 1.153 139 D CA -0.376 53.446 54.000 -0.296 0.000 0.954 139 D CB 1.059 41.734 40.800 -0.208 0.000 1.034 139 D HN 0.055 nan 8.370 nan 0.000 0.518 140 L N 1.689 122.794 121.223 -0.197 0.000 2.607 140 L HA 0.119 4.459 4.340 0.001 0.000 0.228 140 L C 1.838 178.641 176.870 -0.111 0.000 1.123 140 L CA 0.260 55.021 54.840 -0.132 0.000 0.890 140 L CB -0.367 41.633 42.059 -0.098 0.000 1.103 140 L HN 0.231 nan 8.230 nan 0.000 0.468 141 N N 0.094 118.725 118.700 -0.114 0.000 2.331 141 N HA -0.110 4.630 4.740 0.001 0.000 0.180 141 N C 0.237 175.674 175.510 -0.122 0.000 1.019 141 N CA 1.065 54.054 53.050 -0.102 0.000 0.881 141 N CB 0.415 38.848 38.487 -0.090 0.000 0.972 141 N HN 0.333 nan 8.380 nan 0.000 0.435 142 D N -0.359 119.961 120.400 -0.133 0.000 2.369 142 D HA 0.090 4.731 4.640 0.001 0.000 0.211 142 D C 0.398 176.584 176.300 -0.190 0.000 1.077 142 D CA 0.039 53.951 54.000 -0.146 0.000 0.842 142 D CB 0.133 40.864 40.800 -0.115 0.000 0.947 142 D HN 0.296 nan 8.370 nan 0.000 0.509 143 C N -1.478 117.695 119.300 -0.212 0.000 3.090 143 C HA 0.708 5.169 4.460 0.001 0.000 0.305 143 C C -0.731 174.115 174.990 -0.241 0.000 1.292 143 C CA -1.383 57.513 59.018 -0.203 0.000 1.482 143 C CB 0.241 27.931 27.740 -0.083 0.000 1.897 143 C HN -0.095 nan 8.230 nan 0.000 0.469 144 F N 1.836 121.778 119.950 -0.014 0.000 2.410 144 F HA 0.655 5.182 4.527 0.001 0.000 0.348 144 F C 0.621 176.416 175.800 -0.009 0.000 1.106 144 F CA -0.536 57.457 58.000 -0.011 0.000 1.163 144 F CB 0.872 39.862 39.000 -0.018 0.000 1.129 144 F HN 0.438 nan 8.300 nan 0.000 0.516 145 I N 5.023 125.708 120.570 0.191 0.000 2.392 145 I HA 0.317 4.487 4.170 0.001 0.000 0.295 145 I C -2.194 173.980 176.117 0.095 0.000 0.985 145 I CA -2.287 59.078 61.300 0.110 0.000 1.221 145 I CB 1.477 39.525 38.000 0.079 0.000 1.366 145 I HN 0.350 nan 8.210 nan 0.000 0.467 146 P HA -0.050 nan 4.420 nan 0.000 0.263 146 P C 0.296 177.611 177.300 0.025 0.000 1.175 146 P CA 0.012 63.132 63.100 0.033 0.000 0.761 146 P CB 0.380 32.096 31.700 0.027 0.000 0.794 147 C N 1.386 120.689 119.300 0.004 0.000 2.435 147 C HA -0.102 4.358 4.460 0.001 0.000 0.279 147 C C 2.544 177.531 174.990 -0.005 0.000 1.321 147 C CA 1.289 60.307 59.018 -0.001 0.000 1.752 147 C CB -1.515 26.212 27.740 -0.021 0.000 1.959 147 C HN 0.622 nan 8.230 nan 0.000 0.500 148 T N 1.820 116.366 114.554 -0.013 0.000 2.732 148 T HA -0.067 4.284 4.350 0.001 0.000 0.261 148 T C -0.319 174.382 174.700 0.002 0.000 1.040 148 T CA 1.714 63.804 62.100 -0.016 0.000 1.145 148 T CB -1.262 67.590 68.868 -0.026 0.000 0.866 148 T HN 0.381 nan 8.240 nan 0.000 0.427 149 P HA -0.056 nan 4.420 nan 0.000 0.215 149 P C 1.354 178.667 177.300 0.023 0.000 1.153 149 P CA 1.269 64.384 63.100 0.024 0.000 0.853 149 P CB -0.030 31.693 31.700 0.038 0.000 0.788 150 K N -0.591 119.824 120.400 0.026 0.000 2.044 150 K HA -0.113 4.208 4.320 0.001 0.000 0.210 150 K C 2.391 179.001 176.600 0.016 0.000 1.049 150 K CA 1.822 58.125 56.287 0.027 0.000 0.927 150 K CB -1.144 31.376 32.500 0.035 0.000 0.713 150 K HN 0.157 nan 8.250 nan 0.000 0.443 151 G N 0.844 109.650 108.800 0.010 0.000 2.440 151 G HA2 -0.275 3.686 3.960 0.001 0.000 0.218 151 G HA3 -0.275 3.686 3.960 0.001 0.000 0.218 151 G C 1.647 176.549 174.900 0.004 0.000 1.154 151 G CA 1.074 46.176 45.100 0.004 0.000 0.767 151 G HN 0.336 nan 8.290 nan 0.000 0.552 152 C N -0.263 119.041 119.300 0.006 0.000 2.429 152 C HA 0.031 4.491 4.460 0.001 0.000 0.277 152 C C 2.716 177.707 174.990 0.002 0.000 1.262 152 C CA 0.716 59.738 59.018 0.007 0.000 1.733 152 C CB -0.973 26.775 27.740 0.012 0.000 2.010 152 C HN 0.456 nan 8.230 nan 0.000 0.483 153 L N 1.398 122.623 121.223 0.004 0.000 2.083 153 L HA -0.110 4.230 4.340 0.001 0.000 0.209 153 L C 2.441 179.305 176.870 -0.010 0.000 1.083 153 L CA 2.132 56.971 54.840 -0.002 0.000 0.752 153 L CB -0.699 41.364 42.059 0.007 0.000 0.899 153 L HN 0.293 nan 8.230 nan 0.000 0.433 154 E N -0.494 119.703 120.200 -0.005 0.000 2.106 154 E HA -0.200 4.151 4.350 0.001 0.000 0.192 154 E C 2.126 178.714 176.600 -0.019 0.000 0.984 154 E CA 1.481 57.876 56.400 -0.009 0.000 0.806 154 E CB -0.332 29.367 29.700 -0.000 0.000 0.750 154 E HN 0.565 nan 8.360 nan 0.000 0.458 155 L N -0.020 121.195 121.223 -0.014 0.000 2.046 155 L HA -0.168 4.173 4.340 0.001 0.000 0.208 155 L C 2.415 179.254 176.870 -0.051 0.000 1.077 155 L CA 1.106 55.936 54.840 -0.018 0.000 0.747 155 L CB -0.376 41.684 42.059 0.003 0.000 0.896 155 L HN 0.223 nan 8.230 nan 0.000 0.432 156 I N -0.387 120.152 120.570 -0.051 0.000 2.315 156 I HA -0.275 3.895 4.170 0.001 0.000 0.248 156 I C 2.406 178.453 176.117 -0.117 0.000 1.117 156 I CA 1.316 62.565 61.300 -0.086 0.000 1.404 156 I CB -0.214 37.754 38.000 -0.053 0.000 1.071 156 I HN 0.166 nan 8.210 nan 0.000 0.419 157 K N 0.373 120.725 120.400 -0.080 0.000 2.211 157 K HA -0.140 4.181 4.320 0.001 0.000 0.203 157 K C 1.825 178.364 176.600 -0.101 0.000 1.050 157 K CA 0.788 57.027 56.287 -0.080 0.000 0.945 157 K CB -0.025 32.447 32.500 -0.045 0.000 0.732 157 K HN 0.207 nan 8.250 nan 0.000 0.451 158 E N 0.201 120.340 120.200 -0.100 0.000 2.409 158 E HA -0.111 4.240 4.350 0.001 0.000 0.198 158 E C 1.825 178.315 176.600 -0.184 0.000 1.024 158 E CA 1.291 57.634 56.400 -0.096 0.000 0.861 158 E CB -0.024 29.646 29.700 -0.050 0.000 0.788 158 E HN 0.470 nan 8.360 nan 0.000 0.521 159 T N -3.376 110.962 114.554 -0.359 0.000 3.023 159 T HA 0.085 4.435 4.350 0.001 0.000 0.266 159 T C 1.683 176.137 174.700 -0.410 0.000 1.093 159 T CA 1.016 62.654 62.100 -0.770 0.000 1.129 159 T CB 0.089 68.225 68.868 -1.220 0.000 0.899 159 T HN 0.208 nan 8.240 nan 0.000 0.491 160 G N 0.643 109.311 108.800 -0.220 0.000 2.184 160 G HA2 -0.247 3.713 3.960 0.001 0.000 0.264 160 G HA3 -0.247 3.713 3.960 0.001 0.000 0.264 160 G C 0.122 174.962 174.900 -0.100 0.000 0.975 160 G CA 0.098 45.130 45.100 -0.114 0.000 0.642 160 G HN 0.758 nan 8.290 nan 0.000 0.536 161 V N 2.653 122.479 119.914 -0.147 0.000 2.432 161 V HA 0.414 4.535 4.120 0.001 0.000 0.271 161 V C -1.247 174.809 176.094 -0.063 0.000 1.046 161 V CA -1.334 60.916 62.300 -0.083 0.000 0.945 161 V CB 1.113 32.884 31.823 -0.088 0.000 0.992 161 V HN 0.181 nan 8.190 nan 0.000 0.471 162 P HA 0.218 nan 4.420 nan 0.000 0.265 162 P C 0.816 178.098 177.300 -0.029 0.000 1.193 162 P CA 0.037 63.119 63.100 -0.030 0.000 0.765 162 P CB 0.691 32.381 31.700 -0.018 0.000 0.823 163 I N 1.021 121.572 120.570 -0.032 0.000 2.500 163 I HA -0.062 4.108 4.170 0.001 0.000 0.252 163 I C 1.195 177.291 176.117 -0.034 0.000 1.142 163 I CA 0.337 61.616 61.300 -0.034 0.000 1.451 163 I CB -0.378 37.599 38.000 -0.038 0.000 1.093 163 I HN 0.337 nan 8.210 nan 0.000 0.430 164 A N 1.061 123.863 122.820 -0.029 0.000 2.546 164 A HA 0.351 4.672 4.320 0.001 0.000 0.243 164 A C 1.452 179.019 177.584 -0.028 0.000 1.063 164 A CA 0.743 52.761 52.037 -0.032 0.000 0.757 164 A CB -0.482 18.506 19.000 -0.020 0.000 0.991 164 A HN 0.717 nan 8.150 nan 0.000 0.503 165 G N 1.876 110.652 108.800 -0.039 0.000 2.205 165 G HA2 -0.230 3.731 3.960 0.001 0.000 0.261 165 G HA3 -0.230 3.731 3.960 0.001 0.000 0.261 165 G C 0.532 175.422 174.900 -0.016 0.000 0.980 165 G CA 0.410 45.492 45.100 -0.029 0.000 0.632 165 G HN 0.824 nan 8.290 nan 0.000 0.533 166 R N 0.219 120.709 120.500 -0.017 0.000 2.615 166 R HA 0.375 4.715 4.340 0.001 0.000 0.270 166 R C -0.005 176.305 176.300 0.018 0.000 1.081 166 R CA -0.490 55.619 56.100 0.014 0.000 1.154 166 R CB 0.332 30.637 30.300 0.009 0.000 1.063 166 R HN 0.520 nan 8.270 nan 0.000 0.519 167 H N -0.034 119.024 119.070 -0.019 0.000 2.652 167 H HA 0.404 4.961 4.556 0.001 0.000 0.298 167 H C -0.775 174.546 175.328 -0.012 0.000 1.076 167 H CA -0.216 55.821 56.048 -0.019 0.000 1.360 167 H CB 0.784 30.539 29.762 -0.012 0.000 1.421 167 H HN 0.654 nan 8.280 nan 0.000 0.464 168 A N 4.630 127.468 122.820 0.029 0.000 2.337 168 A HA 0.594 4.915 4.320 0.001 0.000 0.329 168 A C -1.079 176.585 177.584 0.134 0.000 1.146 168 A CA -0.688 51.393 52.037 0.074 0.000 0.800 168 A CB 1.235 20.222 19.000 -0.022 0.000 1.220 168 A HN 0.533 nan 8.150 nan 0.000 0.472 169 V N 2.461 122.460 119.914 0.141 0.000 2.487 169 V HA 0.434 4.554 4.120 0.001 0.000 0.298 169 V C -0.534 175.616 176.094 0.094 0.000 1.028 169 V CA -0.519 61.860 62.300 0.132 0.000 0.860 169 V CB 1.613 33.514 31.823 0.129 0.000 0.991 169 V HN 0.648 nan 8.190 nan 0.000 0.427 170 V N 5.543 125.513 119.914 0.093 0.000 2.370 170 V HA 0.419 4.540 4.120 0.001 0.000 0.283 170 V C -0.146 175.996 176.094 0.080 0.000 1.023 170 V CA -0.594 61.758 62.300 0.087 0.000 0.857 170 V CB 1.898 33.785 31.823 0.105 0.000 0.985 170 V HN 0.619 nan 8.190 nan 0.000 0.443 171 V N 4.546 124.505 119.914 0.076 0.000 2.333 171 V HA 0.902 5.022 4.120 0.001 0.000 0.274 171 V C 0.609 176.746 176.094 0.073 0.000 1.028 171 V CA 0.361 62.704 62.300 0.072 0.000 0.851 171 V CB 0.477 32.352 31.823 0.086 0.000 1.000 171 V HN 1.272 nan 8.190 nan 0.000 0.456 172 G N 4.936 113.785 108.800 0.082 0.000 2.592 172 G HA2 0.057 4.018 3.960 0.001 0.000 0.685 172 G HA3 0.057 4.018 3.960 0.001 0.000 0.685 172 G C -0.418 174.532 174.900 0.082 0.000 1.278 172 G CA -0.352 44.798 45.100 0.083 0.000 0.822 172 G HN 1.008 nan 8.290 nan 0.000 0.652 173 R N -0.295 120.248 120.500 0.071 0.000 2.615 173 R HA 0.524 4.864 4.340 0.001 0.000 0.448 173 R C 0.856 177.172 176.300 0.026 0.000 1.009 173 R CA 0.276 56.404 56.100 0.046 0.000 1.111 173 R CB 0.080 30.400 30.300 0.033 0.000 1.461 173 R HN 1.169 nan 8.270 nan 0.000 0.587 174 S N 0.485 116.204 115.700 0.031 0.000 2.589 174 S HA 0.152 4.623 4.470 0.001 0.000 0.265 174 S C 0.834 175.447 174.600 0.022 0.000 1.342 174 S CA -0.596 57.617 58.200 0.021 0.000 1.005 174 S CB 1.403 64.616 63.200 0.020 0.000 0.909 174 S HN 0.368 nan 8.310 nan 0.000 0.555 175 K N 0.171 120.581 120.400 0.017 0.000 2.211 175 K HA 0.005 4.325 4.320 0.001 0.000 0.203 175 K C 1.607 178.219 176.600 0.021 0.000 1.050 175 K CA 0.953 57.251 56.287 0.020 0.000 0.945 175 K CB -0.319 32.189 32.500 0.014 0.000 0.732 175 K HN 0.553 nan 8.250 nan 0.000 0.451 176 I N 0.145 120.724 120.570 0.015 0.000 2.584 176 I HA -0.116 4.055 4.170 0.001 0.000 0.255 176 I C 1.896 178.020 176.117 0.012 0.000 1.145 176 I CA 1.156 62.461 61.300 0.008 0.000 1.462 176 I CB -0.311 37.688 38.000 -0.002 0.000 1.102 176 I HN -0.089 nan 8.210 nan 0.000 0.433 177 V N -0.292 119.634 119.914 0.019 0.000 3.658 177 V HA 0.303 4.423 4.120 0.001 0.000 0.197 177 V C 2.284 178.404 176.094 0.042 0.000 1.295 177 V CA 0.912 63.227 62.300 0.024 0.000 1.298 177 V CB -0.732 31.099 31.823 0.014 0.000 1.347 177 V HN 0.247 nan 8.190 nan 0.000 0.548 178 G N 0.291 109.119 108.800 0.046 0.000 2.421 178 G HA2 -0.148 3.812 3.960 0.001 0.000 0.216 178 G HA3 -0.148 3.812 3.960 0.001 0.000 0.216 178 G C 1.690 176.639 174.900 0.083 0.000 1.171 178 G CA 1.456 46.595 45.100 0.064 0.000 0.775 178 G HN 0.601 nan 8.290 nan 0.000 0.543 179 A N 1.697 124.557 122.820 0.066 0.000 1.858 179 A HA 0.021 4.342 4.320 0.001 0.000 0.216 179 A C 0.931 178.590 177.584 0.126 0.000 1.190 179 A CA 2.084 54.166 52.037 0.075 0.000 0.617 179 A CB -1.172 17.852 19.000 0.040 0.000 0.827 179 A HN 0.416 nan 8.150 nan 0.000 0.443 180 P HA -0.130 nan 4.420 nan 0.000 0.221 180 P C 1.548 178.914 177.300 0.110 0.000 1.150 180 P CA 1.438 64.605 63.100 0.111 0.000 0.800 180 P CB -0.172 31.574 31.700 0.077 0.000 0.787 181 M N -0.351 119.306 119.600 0.096 0.000 2.175 181 M HA -0.156 4.325 4.480 0.001 0.000 0.264 181 M C 2.395 178.740 176.300 0.075 0.000 1.063 181 M CA 1.590 56.934 55.300 0.074 0.000 1.119 181 M CB -1.389 31.250 32.600 0.065 0.000 1.377 181 M HN -0.059 nan 8.290 nan 0.000 0.415 182 H N -0.230 118.852 119.070 0.020 0.000 2.319 182 H HA -0.171 4.386 4.556 0.001 0.000 0.299 182 H C 1.147 176.465 175.328 -0.016 0.000 1.092 182 H CA 2.287 58.333 56.048 -0.004 0.000 1.302 182 H CB -0.287 29.475 29.762 0.001 0.000 1.373 182 H HN 0.369 nan 8.280 nan 0.000 0.497 183 D N 0.901 121.351 120.400 0.083 0.000 2.117 183 D HA -0.105 4.535 4.640 0.001 0.000 0.198 183 D C 2.733 179.077 176.300 0.074 0.000 0.982 183 D CA 0.654 54.710 54.000 0.092 0.000 0.828 183 D CB -0.334 40.644 40.800 0.297 0.000 0.967 183 D HN 0.376 nan 8.370 nan 0.000 0.464 184 L N 0.289 121.557 121.223 0.075 0.000 2.042 184 L HA -0.163 4.178 4.340 0.001 0.000 0.210 184 L C 2.568 179.430 176.870 -0.012 0.000 1.076 184 L CA 0.772 55.654 54.840 0.070 0.000 0.749 184 L CB -0.332 41.757 42.059 0.051 0.000 0.893 184 L HN 0.048 nan 8.230 nan 0.000 0.432 185 L N -0.996 120.167 121.223 -0.099 0.000 2.093 185 L HA -0.226 4.115 4.340 0.001 0.000 0.208 185 L C 2.502 179.224 176.870 -0.247 0.000 1.085 185 L CA 0.623 55.377 54.840 -0.143 0.000 0.755 185 L CB -0.359 41.614 42.059 -0.144 0.000 0.904 185 L HN 0.238 nan 8.230 nan 0.000 0.435 186 L N -0.783 120.168 121.223 -0.453 0.000 2.017 186 L HA -0.170 4.171 4.340 0.001 0.000 0.208 186 L C 1.883 178.393 176.870 -0.601 0.000 1.073 186 L CA 1.890 56.336 54.840 -0.658 0.000 0.745 186 L CB -0.576 40.865 42.059 -1.029 0.000 0.894 186 L HN 0.197 nan 8.230 nan 0.000 0.432 187 W N -0.501 120.731 121.300 -0.112 0.000 3.077 187 W HA 0.044 4.705 4.660 0.001 0.000 0.245 187 W C 1.692 178.176 176.519 -0.058 0.000 1.316 187 W CA 0.034 57.338 57.345 -0.069 0.000 1.537 187 W CB -0.278 29.151 29.460 -0.051 0.000 1.131 187 W HN 0.183 nan 8.180 nan 0.000 0.695 188 N N 1.034 119.762 118.700 0.048 0.000 2.268 188 N HA -0.040 4.701 4.740 0.001 0.000 0.204 188 N C -0.101 175.388 175.510 -0.035 0.000 1.124 188 N CA 0.305 53.364 53.050 0.016 0.000 0.838 188 N CB -0.065 38.420 38.487 -0.003 0.000 0.994 188 N HN 0.097 nan 8.380 nan 0.000 0.489 189 N N -0.178 118.474 118.700 -0.080 0.000 2.829 189 N HA -0.144 4.596 4.740 0.001 0.000 0.250 189 N C -0.139 175.298 175.510 -0.122 0.000 1.090 189 N CA 0.702 53.691 53.050 -0.102 0.000 0.781 189 N CB -1.530 36.932 38.487 -0.043 0.000 1.124 189 N HN 0.323 nan 8.380 nan 0.000 0.559 190 A N -0.106 122.623 122.820 -0.151 0.000 2.346 190 A HA 0.527 4.848 4.320 0.001 0.000 0.252 190 A C 0.654 178.107 177.584 -0.217 0.000 1.089 190 A CA 0.422 52.365 52.037 -0.156 0.000 0.797 190 A CB 0.391 19.306 19.000 -0.141 0.000 1.047 190 A HN 0.146 nan 8.150 nan 0.000 0.494 191 T N 1.163 115.576 114.554 -0.235 0.000 2.743 191 T HA 0.497 4.848 4.350 0.001 0.000 0.293 191 T C -0.408 174.026 174.700 -0.443 0.000 0.945 191 T CA -0.114 61.795 62.100 -0.317 0.000 1.030 191 T CB 0.472 69.154 68.868 -0.309 0.000 0.912 191 T HN 0.437 nan 8.240 nan 0.000 0.483 192 V N 3.720 123.434 119.914 -0.334 0.000 2.604 192 V HA 0.517 4.638 4.120 0.001 0.000 0.305 192 V C 0.222 176.269 176.094 -0.079 0.000 1.043 192 V CA -0.864 61.303 62.300 -0.222 0.000 0.888 192 V CB 2.248 33.959 31.823 -0.187 0.000 0.995 192 V HN 0.878 nan 8.190 nan 0.000 0.429 193 T N 2.690 117.252 114.554 0.014 0.000 2.794 193 T HA 0.502 4.853 4.350 0.001 0.000 0.280 193 T C -0.117 174.650 174.700 0.112 0.000 0.987 193 T CA -0.297 61.867 62.100 0.106 0.000 0.993 193 T CB 1.384 70.381 68.868 0.216 0.000 0.939 193 T HN 0.703 nan 8.240 nan 0.000 0.449 194 T N 2.739 117.342 114.554 0.082 0.000 2.792 194 T HA 0.496 4.847 4.350 0.001 0.000 0.280 194 T C -0.229 174.490 174.700 0.032 0.000 0.990 194 T CA -0.449 61.692 62.100 0.069 0.000 0.960 194 T CB 0.325 69.205 68.868 0.021 0.000 0.939 194 T HN 0.682 nan 8.240 nan 0.000 0.439 195 C N 3.197 122.500 119.300 0.004 0.000 2.486 195 C HA 0.962 5.422 4.460 0.001 0.000 0.348 195 C C 0.037 174.970 174.990 -0.094 0.000 1.203 195 C CA -0.602 58.325 59.018 -0.152 0.000 1.911 195 C CB 0.712 28.395 27.740 -0.096 0.000 2.340 195 C HN 1.203 nan 8.230 nan 0.000 0.511 196 H N -2.213 116.864 119.070 0.012 0.000 3.001 196 H HA 0.373 4.930 4.556 0.001 0.000 0.266 196 H C 0.672 176.006 175.328 0.009 0.000 1.532 196 H CA 0.072 56.127 56.048 0.011 0.000 1.187 196 H CB -0.167 29.596 29.762 0.001 0.000 1.881 196 H HN 0.373 nan 8.280 nan 0.000 0.643 197 S N -0.862 114.988 115.700 0.250 0.000 2.469 197 S HA -0.084 4.387 4.470 0.001 0.000 0.238 197 S C 1.045 175.726 174.600 0.134 0.000 0.998 197 S CA 1.200 59.483 58.200 0.137 0.000 0.957 197 S CB -0.305 62.957 63.200 0.103 0.000 0.764 197 S HN 0.480 nan 8.310 nan 0.000 0.514 198 K N 1.412 121.993 120.400 0.302 0.000 2.372 198 K HA 0.314 4.634 4.320 0.001 0.000 0.200 198 K C -0.060 176.536 176.600 -0.008 0.000 1.022 198 K CA -0.001 56.388 56.287 0.170 0.000 1.125 198 K CB 0.283 32.935 32.500 0.253 0.000 0.855 198 K HN 0.275 nan 8.250 nan 0.000 0.524 199 T N 1.419 115.833 114.554 -0.233 0.000 2.901 199 T HA 0.361 4.712 4.350 0.001 0.000 0.301 199 T C 0.070 174.662 174.700 -0.179 0.000 1.012 199 T CA -0.275 61.659 62.100 -0.276 0.000 1.135 199 T CB 1.016 69.679 68.868 -0.343 0.000 0.936 199 T HN 0.227 nan 8.240 nan 0.000 0.539 200 A N 3.037 125.752 122.820 -0.175 0.000 2.295 200 A HA 0.534 4.855 4.320 0.001 0.000 0.318 200 A C 0.303 177.728 177.584 -0.265 0.000 1.134 200 A CA -0.663 51.200 52.037 -0.289 0.000 0.827 200 A CB 0.088 18.902 19.000 -0.310 0.000 1.136 200 A HN 1.016 nan 8.150 nan 0.000 0.493 201 H N -0.122 118.860 119.070 -0.146 0.000 2.677 201 H HA -0.153 4.404 4.556 0.001 0.000 0.321 201 H C 0.741 175.905 175.328 -0.273 0.000 1.171 201 H CA 0.849 56.775 56.048 -0.203 0.000 1.139 201 H CB -1.370 28.294 29.762 -0.162 0.000 1.515 201 H HN 0.661 nan 8.280 nan 0.000 0.423 202 L N 1.578 122.643 121.223 -0.262 0.000 2.083 202 L HA -0.160 4.181 4.340 0.001 0.000 0.209 202 L C 2.294 178.851 176.870 -0.522 0.000 1.083 202 L CA 2.560 57.217 54.840 -0.304 0.000 0.752 202 L CB -0.220 41.708 42.059 -0.220 0.000 0.899 202 L HN 0.450 nan 8.230 nan 0.000 0.433 203 D N -0.797 118.988 120.400 -1.024 0.000 2.123 203 D HA -0.279 4.362 4.640 0.001 0.000 0.196 203 D C 1.727 177.701 176.300 -0.543 0.000 0.992 203 D CA 1.934 55.102 54.000 -1.385 0.000 0.833 203 D CB -0.624 39.141 40.800 -1.726 0.000 0.954 203 D HN 0.590 nan 8.370 nan 0.000 0.455 204 E N 0.221 120.215 120.200 -0.343 0.000 2.150 204 E HA -0.114 4.237 4.350 0.001 0.000 0.193 204 E C 2.076 178.589 176.600 -0.146 0.000 0.985 204 E CA 0.779 57.060 56.400 -0.198 0.000 0.814 204 E CB 0.064 29.667 29.700 -0.162 0.000 0.752 204 E HN 0.350 nan 8.360 nan 0.000 0.466 205 E N 0.545 120.661 120.200 -0.139 0.000 2.072 205 E HA -0.106 4.245 4.350 0.001 0.000 0.190 205 E C 2.362 178.930 176.600 -0.054 0.000 0.982 205 E CA 0.594 56.943 56.400 -0.085 0.000 0.803 205 E CB -0.192 29.468 29.700 -0.066 0.000 0.755 205 E HN 0.116 nan 8.360 nan 0.000 0.453 206 V N 2.695 122.591 119.914 -0.031 0.000 2.392 206 V HA -0.241 3.879 4.120 0.001 0.000 0.249 206 V C 2.207 178.331 176.094 0.050 0.000 1.059 206 V CA 1.634 63.974 62.300 0.066 0.000 1.051 206 V CB -0.663 31.297 31.823 0.228 0.000 0.658 206 V HN 0.344 nan 8.190 nan 0.000 0.455 207 N N 0.108 118.812 118.700 0.006 0.000 2.520 207 N HA -0.140 4.601 4.740 0.001 0.000 0.185 207 N C 1.595 177.074 175.510 -0.051 0.000 1.068 207 N CA 0.727 53.777 53.050 0.000 0.000 0.911 207 N CB 0.072 38.548 38.487 -0.019 0.000 0.961 207 N HN 0.540 nan 8.380 nan 0.000 0.446 208 K N -0.225 120.109 120.400 -0.109 0.000 2.400 208 K HA 0.074 4.395 4.320 0.001 0.000 0.194 208 K C 0.852 177.341 176.600 -0.185 0.000 1.033 208 K CA -0.007 56.139 56.287 -0.235 0.000 1.021 208 K CB 0.333 32.555 32.500 -0.464 0.000 0.808 208 K HN 0.023 nan 8.250 nan 0.000 0.505 209 G N 1.585 110.364 108.800 -0.035 0.000 2.372 209 G HA2 -0.031 3.930 3.960 0.001 0.000 0.286 209 G HA3 -0.031 3.930 3.960 0.001 0.000 0.286 209 G C -0.068 174.867 174.900 0.058 0.000 1.153 209 G CA -0.420 44.714 45.100 0.057 0.000 0.985 209 G HN 0.062 nan 8.290 nan 0.000 0.429 210 D N 1.941 122.386 120.400 0.076 0.000 2.178 210 D HA -0.052 4.589 4.640 0.001 0.000 0.202 210 D C 0.954 177.294 176.300 0.066 0.000 0.974 210 D CA 1.132 55.172 54.000 0.066 0.000 0.841 210 D CB 0.591 41.431 40.800 0.067 0.000 0.953 210 D HN 0.375 nan 8.370 nan 0.000 0.478 211 I N 0.621 121.233 120.570 0.070 0.000 2.545 211 I HA 0.289 4.460 4.170 0.001 0.000 0.292 211 I C -1.088 175.070 176.117 0.068 0.000 1.040 211 I CA -0.973 60.360 61.300 0.055 0.000 1.068 211 I CB 2.819 40.837 38.000 0.030 0.000 1.251 211 I HN -0.241 nan 8.210 nan 0.000 0.424 212 L N 7.690 128.952 121.223 0.065 0.000 2.441 212 L HA 0.623 4.964 4.340 0.001 0.000 0.270 212 L C -1.453 175.455 176.870 0.063 0.000 0.973 212 L CA -0.355 54.528 54.840 0.073 0.000 0.842 212 L CB 1.799 43.905 42.059 0.079 0.000 1.239 212 L HN 0.299 nan 8.230 nan 0.000 0.406 213 V N 5.686 125.637 119.914 0.062 0.000 2.409 213 V HA 0.582 4.703 4.120 0.001 0.000 0.291 213 V C -0.481 175.648 176.094 0.059 0.000 1.020 213 V CA -0.669 61.663 62.300 0.054 0.000 0.848 213 V CB 1.805 33.656 31.823 0.045 0.000 0.990 213 V HN 0.497 nan 8.190 nan 0.000 0.430 214 V N 3.823 123.769 119.914 0.053 0.000 2.384 214 V HA 0.822 4.943 4.120 0.001 0.000 0.287 214 V C 0.333 176.450 176.094 0.038 0.000 1.020 214 V CA -0.299 62.033 62.300 0.053 0.000 0.850 214 V CB 1.545 33.400 31.823 0.053 0.000 0.987 214 V HN 0.994 nan 8.190 nan 0.000 0.436 215 A N 2.821 125.665 122.820 0.040 0.000 3.156 215 A HA 0.572 4.893 4.320 0.001 0.000 0.311 215 A C 0.556 178.159 177.584 0.032 0.000 1.129 215 A CA 0.314 52.367 52.037 0.027 0.000 0.809 215 A CB 0.731 19.747 19.000 0.027 0.000 1.257 215 A HN 0.877 nan 8.150 nan 0.000 0.491 216 T N -3.296 111.275 114.554 0.029 0.000 2.964 216 T HA 0.427 4.778 4.350 0.001 0.000 0.249 216 T C 1.420 176.133 174.700 0.021 0.000 1.000 216 T CA 0.917 63.037 62.100 0.034 0.000 0.992 216 T CB 0.150 69.045 68.868 0.046 0.000 1.087 216 T HN 2.081 nan 8.240 nan 0.000 0.489 217 G N 2.056 110.859 108.800 0.005 0.000 2.176 217 G HA2 -0.173 3.787 3.960 0.001 0.000 0.252 217 G HA3 -0.173 3.787 3.960 0.001 0.000 0.252 217 G C -0.372 174.527 174.900 -0.002 0.000 1.024 217 G CA -0.104 44.991 45.100 -0.007 0.000 0.755 217 G HN 0.647 nan 8.290 nan 0.000 0.507 218 Q N 0.059 119.861 119.800 0.003 0.000 2.327 218 Q HA 0.377 4.718 4.340 0.001 0.000 0.270 218 Q C -2.560 173.435 176.000 -0.008 0.000 1.022 218 Q CA -2.200 53.607 55.803 0.007 0.000 0.773 218 Q CB 2.556 31.309 28.738 0.025 0.000 1.251 218 Q HN 0.307 nan 8.270 nan 0.000 0.457 219 P HA -0.049 nan 4.420 nan 0.000 0.262 219 P C -0.417 176.864 177.300 -0.032 0.000 1.199 219 P CA 0.414 63.498 63.100 -0.026 0.000 0.763 219 P CB 0.389 32.077 31.700 -0.021 0.000 0.790 220 E N 1.203 121.378 120.200 -0.041 0.000 2.494 220 E HA -0.265 4.085 4.350 0.001 0.000 0.249 220 E C 1.019 177.555 176.600 -0.106 0.000 1.184 220 E CA 0.321 56.683 56.400 -0.064 0.000 0.727 220 E CB -1.186 28.483 29.700 -0.052 0.000 1.281 220 E HN 0.595 nan 8.360 nan 0.000 0.405 221 M N -0.595 118.953 119.600 -0.087 0.000 2.254 221 M HA -0.044 4.436 4.480 0.001 0.000 0.265 221 M C 0.539 176.677 176.300 -0.270 0.000 1.066 221 M CA 1.292 56.535 55.300 -0.095 0.000 1.123 221 M CB 0.440 33.045 32.600 0.008 0.000 1.388 221 M HN -0.018 nan 8.290 nan 0.000 0.425 222 V N 4.490 124.253 119.914 -0.251 0.000 2.389 222 V HA 0.166 4.286 4.120 0.001 0.000 0.264 222 V C 0.026 175.726 176.094 -0.656 0.000 1.049 222 V CA -0.529 61.504 62.300 -0.446 0.000 0.932 222 V CB 0.471 32.255 31.823 -0.065 0.000 1.011 222 V HN 0.229 nan 8.190 nan 0.000 0.475 223 K N 3.751 123.335 120.400 -1.361 0.000 2.270 223 K HA 0.251 4.571 4.320 0.001 0.000 0.276 223 K C 1.486 177.727 176.600 -0.599 0.000 1.023 223 K CA 0.271 55.971 56.287 -0.979 0.000 0.955 223 K CB 1.147 32.917 32.500 -1.217 0.000 0.975 223 K HN 0.710 nan 8.250 nan 0.000 0.471 224 G N 2.205 110.817 108.800 -0.313 0.000 2.450 224 G HA2 -0.276 3.685 3.960 0.001 0.000 0.220 224 G HA3 -0.276 3.685 3.960 0.001 0.000 0.220 224 G C 1.263 176.111 174.900 -0.087 0.000 1.130 224 G CA 0.642 45.643 45.100 -0.165 0.000 0.760 224 G HN 0.692 nan 8.290 nan 0.000 0.557 225 E N -0.530 119.620 120.200 -0.082 0.000 2.160 225 E HA -0.124 4.227 4.350 0.001 0.000 0.195 225 E C 2.077 178.811 176.600 0.222 0.000 0.991 225 E CA 1.155 57.591 56.400 0.061 0.000 0.810 225 E CB -0.082 29.688 29.700 0.117 0.000 0.742 225 E HN 0.663 nan 8.360 nan 0.000 0.466 226 W N 0.409 121.702 121.300 -0.012 0.000 2.584 226 W HA 0.084 4.745 4.660 0.001 0.000 0.264 226 W C 0.318 176.828 176.519 -0.015 0.000 1.264 226 W CA -0.317 57.021 57.345 -0.012 0.000 1.306 226 W CB -0.428 29.028 29.460 -0.006 0.000 1.110 226 W HN -0.068 nan 8.180 nan 0.000 0.606 227 I N 2.004 122.685 120.570 0.185 0.000 2.683 227 I HA -0.085 4.085 4.170 0.001 0.000 0.286 227 I C 0.873 177.032 176.117 0.071 0.000 1.175 227 I CA -0.802 60.559 61.300 0.102 0.000 1.429 227 I CB -0.477 37.545 38.000 0.037 0.000 1.371 227 I HN -0.143 nan 8.210 nan 0.000 0.569 228 K N 8.199 128.632 120.400 0.055 0.000 2.412 228 K HA 0.186 4.506 4.320 0.001 0.000 0.281 228 K C -2.330 174.284 176.600 0.023 0.000 1.027 228 K CA -1.200 55.105 56.287 0.030 0.000 0.989 228 K CB 0.447 32.959 32.500 0.020 0.000 0.935 228 K HN 0.247 nan 8.250 nan 0.000 0.475 229 P HA -0.019 nan 4.420 nan 0.000 0.260 229 P C 0.144 177.450 177.300 0.010 0.000 1.185 229 P CA 0.883 63.985 63.100 0.004 0.000 0.763 229 P CB 0.618 32.318 31.700 -0.001 0.000 0.776 230 G N 2.036 110.842 108.800 0.009 0.000 2.175 230 G HA2 -0.131 3.830 3.960 0.001 0.000 0.244 230 G HA3 -0.131 3.830 3.960 0.001 0.000 0.244 230 G C 0.451 175.391 174.900 0.067 0.000 0.982 230 G CA -0.104 45.012 45.100 0.027 0.000 0.641 230 G HN 0.826 nan 8.290 nan 0.000 0.527 231 A N -0.283 122.571 122.820 0.057 0.000 2.406 231 A HA 0.662 4.983 4.320 0.001 0.000 0.243 231 A C 0.526 178.182 177.584 0.120 0.000 1.082 231 A CA 0.294 52.378 52.037 0.078 0.000 0.786 231 A CB 0.311 19.348 19.000 0.062 0.000 1.029 231 A HN 0.820 nan 8.150 nan 0.000 0.495 232 I N 1.381 122.027 120.570 0.126 0.000 2.321 232 I HA 0.315 4.485 4.170 0.001 0.000 0.291 232 I C -0.794 175.382 176.117 0.098 0.000 0.998 232 I CA -0.346 61.043 61.300 0.148 0.000 1.227 232 I CB 1.545 39.592 38.000 0.077 0.000 1.368 232 I HN 0.235 nan 8.210 nan 0.000 0.466 233 V N 7.642 127.618 119.914 0.102 0.000 2.407 233 V HA 0.421 4.541 4.120 0.001 0.000 0.291 233 V C -0.178 175.965 176.094 0.082 0.000 1.018 233 V CA -0.553 61.794 62.300 0.078 0.000 0.842 233 V CB 1.848 33.706 31.823 0.059 0.000 0.996 233 V HN 0.396 nan 8.190 nan 0.000 0.426 234 I N 3.911 124.521 120.570 0.066 0.000 2.382 234 I HA 0.448 4.619 4.170 0.001 0.000 0.286 234 I C -0.451 175.696 176.117 0.051 0.000 1.002 234 I CA -0.455 60.879 61.300 0.057 0.000 1.135 234 I CB 1.566 39.590 38.000 0.041 0.000 1.288 234 I HN 0.555 nan 8.210 nan 0.000 0.448 235 D N 5.475 125.906 120.400 0.052 0.000 2.441 235 D HA 0.279 4.920 4.640 0.001 0.000 0.231 235 D C 0.372 176.682 176.300 0.016 0.000 1.073 235 D CA -0.294 53.730 54.000 0.039 0.000 0.850 235 D CB 1.362 42.196 40.800 0.057 0.000 1.062 235 D HN 0.500 nan 8.370 nan 0.000 0.524 236 C N 2.820 122.125 119.300 0.008 0.000 2.696 236 C HA 0.381 4.842 4.460 0.001 0.000 0.264 236 C C 1.440 176.413 174.990 -0.029 0.000 1.288 236 C CA -0.300 58.711 59.018 -0.011 0.000 1.717 236 C CB -0.746 26.990 27.740 -0.008 0.000 1.893 236 C HN 0.656 nan 8.230 nan 0.000 0.577 237 G N 1.020 109.804 108.800 -0.027 0.000 2.441 237 G HA2 0.435 4.396 3.960 0.001 0.000 0.243 237 G HA3 0.435 4.396 3.960 0.001 0.000 0.243 237 G C -0.446 174.404 174.900 -0.083 0.000 1.281 237 G CA 0.186 45.257 45.100 -0.048 0.000 0.854 237 G HN 0.239 nan 8.290 nan 0.000 0.560 238 I N 2.891 123.389 120.570 -0.120 0.000 2.563 238 I HA 0.265 4.436 4.170 0.001 0.000 0.276 238 I C -0.732 175.179 176.117 -0.344 0.000 1.074 238 I CA -1.017 60.161 61.300 -0.203 0.000 1.124 238 I CB 0.767 38.675 38.000 -0.153 0.000 1.225 238 I HN 0.363 nan 8.210 nan 0.000 0.482 239 N N 5.522 124.008 118.700 -0.358 0.000 2.284 239 N HA 0.476 5.216 4.740 0.001 0.000 0.300 239 N C -0.847 174.433 175.510 -0.385 0.000 1.047 239 N CA -0.439 52.403 53.050 -0.348 0.000 0.821 239 N CB 2.525 40.927 38.487 -0.142 0.000 1.337 239 N HN 0.156 nan 8.380 nan 0.000 0.482 252 V N 3.490 123.457 119.914 0.089 0.000 2.439 252 V HA 0.570 4.691 4.120 0.001 0.000 0.282 252 V C -0.202 175.871 176.094 -0.034 0.000 1.039 252 V CA -0.505 61.819 62.300 0.040 0.000 0.913 252 V CB 1.052 32.908 31.823 0.056 0.000 0.983 252 V HN 0.519 nan 8.190 nan 0.000 0.460 253 V N 2.142 122.011 119.914 -0.074 0.000 3.078 253 V HA 1.034 5.154 4.120 0.001 0.000 0.311 253 V C 0.259 176.305 176.094 -0.080 0.000 1.138 253 V CA -0.263 61.998 62.300 -0.065 0.000 1.007 253 V CB 1.589 33.389 31.823 -0.038 0.000 1.045 253 V HN 0.853 nan 8.190 nan 0.000 0.432 254 G N 0.071 108.839 108.800 -0.054 0.000 2.531 254 G HA2 0.441 4.402 3.960 0.001 0.000 0.281 254 G HA3 0.441 4.402 3.960 0.001 0.000 0.281 254 G C -0.140 174.742 174.900 -0.030 0.000 1.382 254 G CA 0.008 45.083 45.100 -0.041 0.000 1.045 254 G HN 0.782 nan 8.290 nan 0.000 0.533 255 D N -1.145 119.245 120.400 -0.017 0.000 2.340 255 D HA 0.099 4.740 4.640 0.001 0.000 0.220 255 D C 0.612 176.899 176.300 -0.021 0.000 1.039 255 D CA 0.350 54.341 54.000 -0.014 0.000 0.866 255 D CB 0.711 41.512 40.800 0.001 0.000 0.913 255 D HN -0.009 nan 8.370 nan 0.000 0.523 256 V N 0.949 120.858 119.914 -0.008 0.000 2.581 256 V HA 0.533 4.654 4.120 0.001 0.000 0.303 256 V C 0.125 176.211 176.094 -0.014 0.000 1.041 256 V CA -1.349 60.937 62.300 -0.024 0.000 0.907 256 V CB 1.838 33.673 31.823 0.019 0.000 0.994 256 V HN 0.030 nan 8.190 nan 0.000 0.442 257 A N 3.302 126.073 122.820 -0.081 0.000 2.544 257 A HA 0.231 4.552 4.320 0.001 0.000 0.301 257 A C 0.623 178.206 177.584 -0.000 0.000 1.368 257 A CA -0.042 51.962 52.037 -0.054 0.000 1.045 257 A CB -0.624 18.298 19.000 -0.130 0.000 1.129 257 A HN 0.950 nan 8.150 nan 0.000 0.540 258 Y N 2.379 122.642 120.300 -0.063 0.000 2.145 258 Y HA -0.255 4.296 4.550 0.001 0.000 0.286 258 Y C 1.664 177.539 175.900 -0.042 0.000 1.145 258 Y CA 2.586 60.659 58.100 -0.045 0.000 1.148 258 Y CB -0.018 38.424 38.460 -0.031 0.000 0.981 258 Y HN 0.739 nan 8.280 nan 0.000 0.507 259 D N -0.317 120.139 120.400 0.093 0.000 2.149 259 D HA -0.175 4.466 4.640 0.001 0.000 0.198 259 D C 1.904 178.142 176.300 -0.102 0.000 0.990 259 D CA 1.896 55.893 54.000 -0.004 0.000 0.839 259 D CB -0.006 40.824 40.800 0.050 0.000 0.948 259 D HN 0.578 nan 8.370 nan 0.000 0.460 260 E N 0.095 120.236 120.200 -0.097 0.000 2.076 260 E HA -0.008 4.343 4.350 0.001 0.000 0.190 260 E C 2.099 178.616 176.600 -0.139 0.000 0.979 260 E CA 0.810 57.146 56.400 -0.107 0.000 0.807 260 E CB -0.065 29.573 29.700 -0.105 0.000 0.761 260 E HN 0.210 nan 8.360 nan 0.000 0.454 261 A N 2.642 125.360 122.820 -0.170 0.000 1.969 261 A HA -0.212 4.109 4.320 0.001 0.000 0.218 261 A C 2.106 179.559 177.584 -0.219 0.000 1.169 261 A CA 1.548 53.484 52.037 -0.167 0.000 0.635 261 A CB -0.537 18.371 19.000 -0.154 0.000 0.810 261 A HN 0.232 nan 8.150 nan 0.000 0.445 262 K N -0.335 119.848 120.400 -0.363 0.000 2.280 262 K HA -0.108 4.213 4.320 0.001 0.000 0.202 262 K C 0.745 177.220 176.600 -0.209 0.000 1.047 262 K CA 1.387 57.452 56.287 -0.370 0.000 0.942 262 K CB -0.133 32.034 32.500 -0.554 0.000 0.739 262 K HN 0.398 nan 8.250 nan 0.000 0.457 263 E N 0.952 121.056 120.200 -0.161 0.000 2.481 263 E HA -0.001 4.349 4.350 0.001 0.000 0.195 263 E C 1.530 178.079 176.600 -0.086 0.000 1.047 263 E CA 0.391 56.727 56.400 -0.107 0.000 0.867 263 E CB 0.299 29.948 29.700 -0.084 0.000 0.858 263 E HN 0.452 nan 8.360 nan 0.000 0.513 264 R N 0.223 120.671 120.500 -0.086 0.000 2.225 264 R HA 0.269 4.610 4.340 0.001 0.000 0.194 264 R C 1.050 177.320 176.300 -0.050 0.000 0.949 264 R CA 0.345 56.412 56.100 -0.055 0.000 1.088 264 R CB 0.334 30.614 30.300 -0.034 0.000 1.106 264 R HN -0.061 nan 8.270 nan 0.000 0.566 265 A N 0.936 123.717 122.820 -0.065 0.000 2.346 265 A HA 0.146 4.466 4.320 0.001 0.000 0.252 265 A C 1.184 178.725 177.584 -0.071 0.000 1.089 265 A CA 0.146 52.160 52.037 -0.038 0.000 0.797 265 A CB 0.506 19.486 19.000 -0.033 0.000 1.047 265 A HN 0.329 nan 8.150 nan 0.000 0.494 266 S N -0.567 115.106 115.700 -0.046 0.000 2.421 266 S HA 0.282 4.752 4.470 0.001 0.000 0.224 266 S C 0.051 174.376 174.600 -0.459 0.000 1.035 266 S CA 0.392 58.470 58.200 -0.203 0.000 0.953 266 S CB -0.217 62.931 63.200 -0.086 0.000 0.810 266 S HN 0.486 nan 8.310 nan 0.000 0.497 267 F N 0.326 120.270 119.950 -0.009 0.000 2.578 267 F HA 0.751 5.279 4.527 0.001 0.000 0.311 267 F C -0.535 175.268 175.800 0.005 0.000 1.094 267 F CA -1.142 56.859 58.000 0.002 0.000 0.923 267 F CB 2.071 41.078 39.000 0.011 0.000 1.230 267 F HN 0.057 nan 8.300 nan 0.000 0.450 268 I N 1.170 121.854 120.570 0.191 0.000 2.841 268 I HA 0.437 4.608 4.170 0.001 0.000 0.298 268 I C -1.012 175.223 176.117 0.196 0.000 1.304 268 I CA -0.462 60.927 61.300 0.149 0.000 1.019 268 I CB 2.444 40.471 38.000 0.045 0.000 1.282 268 I HN 0.685 nan 8.210 nan 0.000 0.432 269 T N 4.574 119.236 114.554 0.181 0.000 2.806 269 T HA 0.597 4.948 4.350 0.001 0.000 0.290 269 T C -2.516 172.295 174.700 0.183 0.000 0.966 269 T CA -1.476 60.714 62.100 0.151 0.000 1.060 269 T CB 1.085 70.007 68.868 0.090 0.000 0.927 269 T HN 0.339 nan 8.240 nan 0.000 0.485 270 P HA 0.472 nan 4.420 nan 0.000 0.276 270 P C -1.070 176.153 177.300 -0.130 0.000 1.261 270 P CA -0.677 62.336 63.100 -0.146 0.000 0.800 270 P CB 0.975 32.575 31.700 -0.166 0.000 1.066 271 V N 1.843 121.631 119.914 -0.210 0.000 2.569 271 V HA 0.305 4.426 4.120 0.001 0.000 0.301 271 V C -1.758 174.257 176.094 -0.133 0.000 1.044 271 V CA -1.329 60.897 62.300 -0.123 0.000 0.874 271 V CB 1.337 33.105 31.823 -0.093 0.000 1.002 271 V HN 0.658 nan 8.190 nan 0.000 0.424 272 P HA 0.473 nan 4.420 nan 0.000 0.297 272 P C 0.732 178.003 177.300 -0.048 0.000 1.303 272 P CA 0.517 63.588 63.100 -0.048 0.000 0.753 272 P CB 0.726 32.419 31.700 -0.012 0.000 1.281 273 G N -2.510 106.276 108.800 -0.024 0.000 2.141 273 G HA2 -0.104 3.857 3.960 0.001 0.000 0.242 273 G HA3 -0.104 3.857 3.960 0.001 0.000 0.242 273 G C 0.561 175.456 174.900 -0.008 0.000 0.982 273 G CA 0.413 45.504 45.100 -0.015 0.000 0.662 273 G HN 0.891 nan 8.290 nan 0.000 0.527 274 G N -0.719 108.075 108.800 -0.009 0.000 2.583 274 G HA2 0.411 4.372 3.960 0.001 0.000 0.214 274 G HA3 0.411 4.372 3.960 0.001 0.000 0.214 274 G C 1.395 176.297 174.900 0.003 0.000 2.072 274 G CA 0.935 46.039 45.100 0.006 0.000 0.745 274 G HN 0.695 nan 8.290 nan 0.000 0.762 275 V N 1.996 121.909 119.914 -0.002 0.000 2.407 275 V HA -0.028 4.093 4.120 0.001 0.000 0.248 275 V C 3.116 179.195 176.094 -0.024 0.000 1.055 275 V CA 2.206 64.500 62.300 -0.010 0.000 1.049 275 V CB -0.971 30.845 31.823 -0.012 0.000 0.662 275 V HN 0.546 nan 8.190 nan 0.000 0.455 276 G N 1.187 109.968 108.800 -0.032 0.000 2.514 276 G HA2 -0.229 3.732 3.960 0.001 0.000 0.217 276 G HA3 -0.229 3.732 3.960 0.001 0.000 0.217 276 G C -0.057 174.823 174.900 -0.034 0.000 1.198 276 G CA 1.305 46.378 45.100 -0.046 0.000 0.780 276 G HN 0.567 nan 8.290 nan 0.000 0.565 277 P HA -0.023 nan 4.420 nan 0.000 0.219 277 P C 2.095 179.390 177.300 -0.008 0.000 1.150 277 P CA 0.948 64.044 63.100 -0.007 0.000 0.814 277 P CB -0.063 31.638 31.700 0.002 0.000 0.787 278 M N -0.905 118.690 119.600 -0.008 0.000 2.175 278 M HA -0.073 4.408 4.480 0.001 0.000 0.264 278 M C 1.899 178.192 176.300 -0.011 0.000 1.063 278 M CA 1.703 57.000 55.300 -0.005 0.000 1.119 278 M CB -2.099 30.500 32.600 -0.002 0.000 1.377 278 M HN -0.033 nan 8.290 nan 0.000 0.415 279 T N 0.981 115.520 114.554 -0.025 0.000 2.720 279 T HA -0.087 4.264 4.350 0.001 0.000 0.268 279 T C 2.061 176.742 174.700 -0.032 0.000 1.037 279 T CA 1.342 63.421 62.100 -0.034 0.000 1.144 279 T CB -0.292 68.538 68.868 -0.063 0.000 0.864 279 T HN 0.149 nan 8.240 nan 0.000 0.444 280 V N 1.562 121.458 119.914 -0.031 0.000 2.427 280 V HA -0.112 4.009 4.120 0.001 0.000 0.248 280 V C 2.858 178.947 176.094 -0.009 0.000 1.051 280 V CA 1.496 63.782 62.300 -0.022 0.000 1.048 280 V CB -1.162 30.651 31.823 -0.015 0.000 0.666 280 V HN 0.515 nan 8.190 nan 0.000 0.456 281 A N -0.310 122.508 122.820 -0.003 0.000 1.933 281 A HA -0.213 4.108 4.320 0.001 0.000 0.218 281 A C 2.212 179.801 177.584 0.009 0.000 1.175 281 A CA 1.944 53.984 52.037 0.005 0.000 0.628 281 A CB -0.423 18.581 19.000 0.007 0.000 0.814 281 A HN 0.413 nan 8.150 nan 0.000 0.444 282 M N -1.076 118.528 119.600 0.007 0.000 2.254 282 M HA -0.043 4.438 4.480 0.001 0.000 0.265 282 M C 2.136 178.444 176.300 0.014 0.000 1.066 282 M CA 1.037 56.347 55.300 0.016 0.000 1.123 282 M CB -1.247 31.362 32.600 0.015 0.000 1.388 282 M HN 0.494 nan 8.290 nan 0.000 0.425 283 L N 0.876 122.096 121.223 -0.006 0.000 2.046 283 L HA -0.133 4.208 4.340 0.001 0.000 0.208 283 L C 2.183 179.048 176.870 -0.009 0.000 1.077 283 L CA 1.682 56.509 54.840 -0.022 0.000 0.747 283 L CB -0.502 41.535 42.059 -0.035 0.000 0.896 283 L HN 0.142 nan 8.230 nan 0.000 0.432 284 M N -0.826 118.776 119.600 0.003 0.000 2.175 284 M HA -0.201 4.280 4.480 0.001 0.000 0.264 284 M C 2.290 178.611 176.300 0.034 0.000 1.063 284 M CA 1.638 56.947 55.300 0.015 0.000 1.119 284 M CB -1.354 31.256 32.600 0.016 0.000 1.377 284 M HN 0.530 nan 8.290 nan 0.000 0.415 285 Q N 0.138 119.962 119.800 0.039 0.000 2.084 285 Q HA -0.131 4.210 4.340 0.001 0.000 0.202 285 Q C 2.031 178.087 176.000 0.093 0.000 0.978 285 Q CA 2.036 57.874 55.803 0.059 0.000 0.844 285 Q CB 0.157 28.926 28.738 0.052 0.000 0.898 285 Q HN 0.423 nan 8.270 nan 0.000 0.426 286 S N -0.175 115.584 115.700 0.099 0.000 2.382 286 S HA -0.114 4.356 4.470 0.001 0.000 0.228 286 S C 1.884 176.560 174.600 0.127 0.000 1.027 286 S CA 1.513 59.819 58.200 0.176 0.000 0.991 286 S CB -0.286 62.966 63.200 0.086 0.000 0.823 286 S HN 0.488 nan 8.310 nan 0.000 0.469 287 T N 1.883 116.462 114.554 0.041 0.000 2.777 287 T HA -0.023 4.328 4.350 0.001 0.000 0.266 287 T C 1.927 176.690 174.700 0.105 0.000 1.040 287 T CA 1.023 63.150 62.100 0.045 0.000 1.141 287 T CB -0.309 68.573 68.868 0.024 0.000 0.868 287 T HN 0.196 nan 8.240 nan 0.000 0.444 288 V N 1.395 121.367 119.914 0.098 0.000 2.427 288 V HA -0.148 3.972 4.120 0.001 0.000 0.248 288 V C 2.500 178.672 176.094 0.129 0.000 1.051 288 V CA 1.672 64.035 62.300 0.105 0.000 1.048 288 V CB -0.535 31.337 31.823 0.082 0.000 0.666 288 V HN 0.533 nan 8.190 nan 0.000 0.456 289 E N 0.734 121.027 120.200 0.156 0.000 2.077 289 E HA -0.231 4.119 4.350 0.001 0.000 0.193 289 E C 2.374 179.107 176.600 0.222 0.000 0.989 289 E CA 1.594 58.096 56.400 0.170 0.000 0.800 289 E CB -0.113 29.708 29.700 0.203 0.000 0.746 289 E HN 0.744 nan 8.360 nan 0.000 0.452 290 S N 0.215 116.103 115.700 0.314 0.000 2.382 290 S HA -0.103 4.368 4.470 0.001 0.000 0.228 290 S C 2.139 176.896 174.600 0.262 0.000 1.027 290 S CA 0.987 59.400 58.200 0.355 0.000 0.991 290 S CB -0.176 63.214 63.200 0.317 0.000 0.823 290 S HN 0.353 nan 8.310 nan 0.000 0.469 291 A N 1.928 124.853 122.820 0.175 0.000 1.872 291 A HA 0.062 4.383 4.320 0.001 0.000 0.214 291 A C 2.257 179.928 177.584 0.145 0.000 1.187 291 A CA 1.555 53.620 52.037 0.048 0.000 0.614 291 A CB -0.701 18.322 19.000 0.038 0.000 0.826 291 A HN 0.570 nan 8.150 nan 0.000 0.442 292 K N -0.441 120.030 120.400 0.118 0.000 2.097 292 K HA -0.112 4.208 4.320 0.001 0.000 0.206 292 K C 2.303 178.927 176.600 0.040 0.000 1.049 292 K CA 1.148 57.464 56.287 0.049 0.000 0.933 292 K CB -0.106 32.422 32.500 0.046 0.000 0.717 292 K HN 0.371 nan 8.250 nan 0.000 0.442 293 R N -0.384 120.171 120.500 0.093 0.000 2.081 293 R HA -0.155 4.185 4.340 0.001 0.000 0.235 293 R C 2.262 178.613 176.300 0.084 0.000 1.131 293 R CA 1.410 57.554 56.100 0.072 0.000 0.960 293 R CB -0.637 29.716 30.300 0.089 0.000 0.856 293 R HN 0.256 nan 8.270 nan 0.000 0.436 294 F N 1.906 121.874 119.950 0.029 0.000 2.120 294 F HA -0.180 4.347 4.527 0.001 0.000 0.300 294 F C 2.053 177.825 175.800 -0.048 0.000 1.095 294 F CA 1.436 59.463 58.000 0.046 0.000 1.249 294 F CB -0.229 38.851 39.000 0.134 0.000 0.995 294 F HN -0.097 nan 8.300 nan 0.000 0.480 295 L N -0.415 120.699 121.223 -0.181 0.000 2.217 295 L HA -0.070 4.271 4.340 0.001 0.000 0.211 295 L C 1.153 177.867 176.870 -0.260 0.000 1.107 295 L CA 0.685 55.315 54.840 -0.350 0.000 0.783 295 L CB -0.596 41.214 42.059 -0.414 0.000 0.919 295 L HN 0.165 nan 8.230 nan 0.000 0.442 296 E N 0.000 120.099 120.200 -0.169 0.000 2.725 296 E HA 0.000 4.351 4.350 0.001 0.000 0.291 296 E CA 0.000 56.324 56.400 -0.126 0.000 0.976 296 E CB 0.000 29.654 29.700 -0.077 0.000 0.812 296 E HN 0.000 nan 8.360 nan 0.000 0.440