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 1ngy_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLLESGAE LVKPGASVKL ScKASGYTFT SYWMHWVKQR PGRGLEWIGM DATA SEQUENCE IDPNSGGTKY NEKFKSKATL TVDKPSNTAY MQLSSLTSED SAVYYcTRRD DATA SEQUENCE MDYWGAGTTV TVSSASTKGP SVFPLAPSSK STSGGTAALG cLVKDYFPEP DATA SEQUENCE VTVSWNSGAL TSGVHTFPAV LQSSGLYSLS SVVTVPSSSL GTQTYIcNVN DATA SEQUENCE HKPSNTKVDK KVEPKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.953 176.000 -0.078 0.000 1.003 1 Q CA 0.000 55.787 55.803 -0.026 0.000 1.022 1 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 2 V N 3.810 123.592 119.914 -0.220 0.000 2.572 2 V HA 0.183 4.302 4.120 -0.001 0.000 0.291 2 V C -0.257 175.687 176.094 -0.250 0.000 1.039 2 V CA 0.673 62.738 62.300 -0.392 0.000 1.055 2 V CB 1.175 32.253 31.823 -1.242 0.000 0.969 2 V HN 0.687 nan 8.190 nan 0.000 0.482 3 Q N 4.894 124.643 119.800 -0.086 0.000 2.289 3 Q HA 0.561 4.901 4.340 -0.001 0.000 0.270 3 Q C -1.552 174.466 176.000 0.029 0.000 1.038 3 Q CA -0.618 55.176 55.803 -0.015 0.000 0.812 3 Q CB 2.725 31.463 28.738 -0.000 0.000 1.300 3 Q HN 0.603 nan 8.270 nan 0.000 0.427 4 L N 3.316 124.563 121.223 0.041 0.000 2.305 4 L HA 0.515 4.854 4.340 -0.001 0.000 0.284 4 L C -1.046 175.846 176.870 0.036 0.000 1.013 4 L CA -0.840 54.023 54.840 0.037 0.000 0.819 4 L CB 1.281 43.359 42.059 0.031 0.000 1.227 4 L HN 0.362 nan 8.230 nan 0.000 0.417 5 L N 3.693 124.923 121.223 0.011 0.000 2.318 5 L HA 0.456 4.795 4.340 -0.001 0.000 0.277 5 L C -0.167 176.720 176.870 0.029 0.000 1.008 5 L CA -0.070 54.783 54.840 0.022 0.000 0.846 5 L CB 1.151 43.213 42.059 0.005 0.000 1.220 5 L HN 0.456 nan 8.230 nan 0.000 0.423 6 E N 2.290 122.526 120.200 0.061 0.000 2.345 6 E HA 0.797 5.147 4.350 -0.001 0.000 0.259 6 E C -0.475 176.179 176.600 0.091 0.000 1.117 6 E CA -0.125 56.337 56.400 0.103 0.000 0.913 6 E CB 1.222 31.007 29.700 0.142 0.000 1.057 6 E HN 0.667 nan 8.360 nan 0.000 0.432 7 S N -0.873 114.896 115.700 0.115 0.000 2.622 7 S HA 0.777 5.247 4.470 -0.001 0.000 0.275 7 S C -0.446 174.205 174.600 0.084 0.000 1.112 7 S CA -0.536 57.711 58.200 0.078 0.000 0.837 7 S CB 1.260 64.493 63.200 0.055 0.000 1.082 7 S HN 1.051 nan 8.310 nan 0.000 0.456 8 G N -0.087 108.741 108.800 0.047 0.000 2.350 8 G HA2 0.603 4.562 3.960 -0.001 0.000 0.304 8 G HA3 0.603 4.562 3.960 -0.001 0.000 0.304 8 G C -0.301 174.600 174.900 0.002 0.000 1.421 8 G CA -0.129 44.988 45.100 0.028 0.000 0.934 8 G HN 1.928 nan 8.290 nan 0.000 0.632 9 A N -0.365 122.448 122.820 -0.012 0.000 2.566 9 A HA 0.457 4.776 4.320 -0.001 0.000 0.245 9 A C 1.017 178.590 177.584 -0.017 0.000 1.056 9 A CA 1.329 53.353 52.037 -0.021 0.000 0.757 9 A CB -0.031 18.956 19.000 -0.023 0.000 0.979 9 A HN 0.694 nan 8.150 nan 0.000 0.508 10 E N 0.949 121.130 120.200 -0.032 0.000 2.452 10 E HA 0.111 4.461 4.350 -0.001 0.000 0.197 10 E C -0.419 176.163 176.600 -0.028 0.000 1.022 10 E CA -0.036 56.345 56.400 -0.030 0.000 0.890 10 E CB 0.300 29.962 29.700 -0.062 0.000 0.918 10 E HN 0.525 nan 8.360 nan 0.000 0.496 11 L N 1.262 122.472 121.223 -0.022 0.000 2.376 11 L HA 0.389 4.729 4.340 -0.001 0.000 0.275 11 L C -1.246 175.643 176.870 0.032 0.000 0.987 11 L CA -0.859 53.987 54.840 0.011 0.000 0.828 11 L CB 1.853 43.926 42.059 0.023 0.000 1.249 11 L HN -0.300 nan 8.230 nan 0.000 0.409 12 V N 3.620 123.565 119.914 0.051 0.000 2.888 12 V HA 0.526 4.646 4.120 -0.001 0.000 0.309 12 V C -0.378 175.753 176.094 0.062 0.000 1.114 12 V CA -1.066 61.260 62.300 0.043 0.000 0.940 12 V CB 2.064 33.900 31.823 0.022 0.000 1.021 12 V HN 0.606 nan 8.190 nan 0.000 0.426 13 K N 3.419 123.849 120.400 0.050 0.000 2.237 13 K HA 0.464 4.784 4.320 -0.001 0.000 0.270 13 K C -2.637 173.988 176.600 0.042 0.000 1.015 13 K CA -1.549 54.769 56.287 0.052 0.000 0.949 13 K CB 0.438 32.961 32.500 0.038 0.000 0.976 13 K HN 0.382 nan 8.250 nan 0.000 0.472 14 P HA 0.049 nan 4.420 nan 0.000 0.269 14 P C 0.414 177.728 177.300 0.024 0.000 1.209 14 P CA 0.477 63.599 63.100 0.038 0.000 0.776 14 P CB 0.758 32.482 31.700 0.040 0.000 0.876 15 G N 0.681 109.493 108.800 0.019 0.000 2.245 15 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.264 15 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.264 15 G C 0.556 175.457 174.900 0.003 0.000 0.985 15 G CA 0.291 45.397 45.100 0.010 0.000 0.625 15 G HN 0.854 nan 8.290 nan 0.000 0.536 16 A N -0.584 122.239 122.820 0.005 0.000 2.301 16 A HA 0.888 5.207 4.320 -0.001 0.000 0.287 16 A C 0.694 178.269 177.584 -0.015 0.000 1.274 16 A CA 0.908 52.942 52.037 -0.004 0.000 0.865 16 A CB 1.003 20.003 19.000 0.000 0.000 1.324 16 A HN 1.661 nan 8.150 nan 0.000 0.508 17 S N -2.135 113.550 115.700 -0.026 0.000 2.548 17 S HA 0.615 5.084 4.470 -0.001 0.000 0.286 17 S C -1.501 173.066 174.600 -0.055 0.000 1.098 17 S CA -0.394 57.779 58.200 -0.044 0.000 0.930 17 S CB 1.439 64.608 63.200 -0.051 0.000 1.070 17 S HN 1.645 nan 8.310 nan 0.000 0.480 18 V N 4.037 123.904 119.914 -0.079 0.000 2.841 18 V HA 0.673 4.793 4.120 -0.001 0.000 0.310 18 V C -1.201 174.815 176.094 -0.131 0.000 1.090 18 V CA -0.724 61.521 62.300 -0.091 0.000 0.930 18 V CB 2.001 33.775 31.823 -0.082 0.000 1.014 18 V HN 0.960 nan 8.190 nan 0.000 0.425 19 K N 6.402 126.730 120.400 -0.120 0.000 2.339 19 K HA 0.631 4.950 4.320 -0.001 0.000 0.264 19 K C -1.280 175.266 176.600 -0.090 0.000 0.986 19 K CA -0.597 55.608 56.287 -0.136 0.000 0.866 19 K CB 1.193 33.603 32.500 -0.150 0.000 1.103 19 K HN 0.713 nan 8.250 nan 0.000 0.441 20 L N 2.527 123.669 121.223 -0.135 0.000 2.379 20 L HA 0.443 4.783 4.340 -0.001 0.000 0.269 20 L C 0.259 177.225 176.870 0.160 0.000 1.084 20 L CA -0.676 54.141 54.840 -0.038 0.000 0.802 20 L CB 1.693 43.657 42.059 -0.158 0.000 1.175 20 L HN 0.737 nan 8.230 nan 0.000 0.448 21 S N 0.158 116.035 115.700 0.294 0.000 2.599 21 S HA 0.605 5.075 4.470 -0.001 0.000 0.294 21 S C -1.010 173.772 174.600 0.304 0.000 1.094 21 S CA -0.799 57.605 58.200 0.340 0.000 0.931 21 S CB 2.011 65.403 63.200 0.321 0.000 1.093 21 S HN 0.726 nan 8.310 nan 0.000 0.488 22 c N 2.642 121.319 118.600 0.128 0.000 2.571 22 c HA 0.625 5.194 4.570 -0.001 0.000 0.343 22 c C -0.595 173.417 174.090 -0.130 0.000 1.082 22 c CA -0.512 55.822 56.329 0.009 0.000 1.339 22 c CB -0.199 42.240 42.510 -0.118 0.000 1.893 22 c HN 1.063 nan 8.230 nan 0.000 0.445 23 K N 4.601 124.931 120.400 -0.117 0.000 2.262 23 K HA 0.682 5.001 4.320 -0.001 0.000 0.282 23 K C 0.030 176.537 176.600 -0.155 0.000 1.066 23 K CA -0.027 56.146 56.287 -0.191 0.000 0.901 23 K CB 1.034 33.455 32.500 -0.132 0.000 1.089 23 K HN 0.852 nan 8.250 nan 0.000 0.476 24 A N 2.887 125.562 122.820 -0.242 0.000 2.303 24 A HA 0.597 4.916 4.320 -0.001 0.000 0.317 24 A C -0.777 176.693 177.584 -0.190 0.000 1.149 24 A CA -0.493 51.476 52.037 -0.114 0.000 0.822 24 A CB 0.889 19.887 19.000 -0.004 0.000 1.131 24 A HN 0.815 nan 8.150 nan 0.000 0.493 25 S N -0.193 115.460 115.700 -0.079 0.000 2.547 25 S HA 0.698 5.167 4.470 -0.001 0.000 0.270 25 S C 0.307 174.909 174.600 0.004 0.000 1.150 25 S CA 0.160 58.302 58.200 -0.097 0.000 0.850 25 S CB 1.101 64.258 63.200 -0.072 0.000 1.118 25 S HN 2.624 nan 8.310 nan 0.000 0.461 26 G N 0.113 108.902 108.800 -0.018 0.000 2.175 26 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.244 26 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.244 26 G C -0.285 174.685 174.900 0.118 0.000 0.982 26 G CA 0.922 46.041 45.100 0.032 0.000 0.641 26 G HN 2.233 nan 8.290 nan 0.000 0.527 27 Y N -2.234 118.023 120.300 -0.071 0.000 2.677 27 Y HA 0.667 5.216 4.550 -0.001 0.000 0.334 27 Y C -0.104 175.834 175.900 0.063 0.000 1.196 27 Y CA -0.892 57.191 58.100 -0.028 0.000 1.059 27 Y CB 0.272 38.646 38.460 -0.142 0.000 1.315 27 Y HN 0.173 nan 8.280 nan 0.000 0.455 28 T N 4.110 118.736 114.554 0.120 0.000 2.775 28 T HA 0.035 4.384 4.350 -0.001 0.000 0.281 28 T C 0.687 175.381 174.700 -0.010 0.000 0.908 28 T CA 0.110 62.236 62.100 0.043 0.000 1.123 28 T CB -0.481 68.466 68.868 0.132 0.000 0.879 28 T HN 0.620 nan 8.240 nan 0.000 0.547 29 F N 4.108 123.792 119.950 -0.443 0.000 2.115 29 F HA -0.235 4.292 4.527 -0.001 0.000 0.300 29 F C 2.502 178.266 175.800 -0.060 0.000 1.092 29 F CA 2.196 59.968 58.000 -0.380 0.000 1.245 29 F CB -0.736 38.066 39.000 -0.329 0.000 0.995 29 F HN 0.587 nan 8.300 nan 0.000 0.481 30 T N -3.419 111.025 114.554 -0.183 0.000 3.118 30 T HA -0.002 4.347 4.350 -0.001 0.000 0.260 30 T C 1.770 176.344 174.700 -0.211 0.000 1.139 30 T CA 0.968 62.898 62.100 -0.283 0.000 1.085 30 T CB -0.492 68.289 68.868 -0.146 0.000 0.934 30 T HN 0.216 nan 8.240 nan 0.000 0.518 31 S N 0.095 115.752 115.700 -0.073 0.000 2.548 31 S HA 0.300 4.770 4.470 -0.001 0.000 0.215 31 S C -0.583 173.805 174.600 -0.353 0.000 0.976 31 S CA -0.402 57.681 58.200 -0.195 0.000 0.908 31 S CB -0.165 62.910 63.200 -0.209 0.000 0.781 31 S HN 0.687 nan 8.310 nan 0.000 0.519 32 Y N -1.002 119.283 120.300 -0.024 0.000 2.492 32 Y HA 0.439 4.989 4.550 -0.001 0.000 0.346 32 Y C -0.605 175.264 175.900 -0.051 0.000 0.997 32 Y CA -1.775 56.352 58.100 0.046 0.000 1.025 32 Y CB 0.769 39.290 38.460 0.102 0.000 1.263 32 Y HN 0.071 nan 8.280 nan 0.000 0.454 33 W N 3.086 124.390 121.300 0.007 0.000 2.126 33 W HA 0.451 5.110 4.660 -0.001 0.000 0.346 33 W C -0.206 176.208 176.519 -0.175 0.000 1.279 33 W CA -0.296 56.971 57.345 -0.129 0.000 1.259 33 W CB 0.408 29.762 29.460 -0.177 0.000 1.133 33 W HN 0.127 nan 8.180 nan 0.000 0.592 34 M N 1.761 121.354 119.600 -0.011 0.000 2.321 34 M HA 0.251 4.731 4.480 -0.001 0.000 0.315 34 M C -1.138 175.030 176.300 -0.219 0.000 1.052 34 M CA -0.972 54.256 55.300 -0.119 0.000 0.936 34 M CB 1.523 34.071 32.600 -0.087 0.000 1.639 34 M HN 0.521 nan 8.290 nan 0.000 0.433 35 H N 0.729 119.720 119.070 -0.131 0.000 2.567 35 H HA 0.547 5.103 4.556 -0.001 0.000 0.345 35 H C -1.468 173.657 175.328 -0.338 0.000 1.169 35 H CA 0.012 56.004 56.048 -0.092 0.000 1.227 35 H CB 1.459 31.229 29.762 0.013 0.000 1.607 35 H HN 0.589 nan 8.280 nan 0.000 0.534 36 W N 1.364 122.653 121.300 -0.020 0.000 2.683 36 W HA 0.561 5.220 4.660 -0.001 0.000 0.329 36 W C -1.282 175.206 176.519 -0.052 0.000 1.037 36 W CA -0.538 56.788 57.345 -0.032 0.000 1.232 36 W CB 1.563 30.969 29.460 -0.090 0.000 1.390 36 W HN 0.240 nan 8.180 nan 0.000 0.465 37 V N 3.415 123.511 119.914 0.304 0.000 2.769 37 V HA 0.493 4.612 4.120 -0.001 0.000 0.312 37 V C -0.282 176.020 176.094 0.346 0.000 1.061 37 V CA -1.452 61.025 62.300 0.297 0.000 0.931 37 V CB 1.853 33.913 31.823 0.396 0.000 1.010 37 V HN 0.402 nan 8.190 nan 0.000 0.433 38 K N 2.959 123.474 120.400 0.192 0.000 2.156 38 K HA 0.700 5.020 4.320 -0.001 0.000 0.254 38 K C -1.011 175.646 176.600 0.095 0.000 0.950 38 K CA -0.596 55.711 56.287 0.033 0.000 0.849 38 K CB 1.772 34.283 32.500 0.019 0.000 1.100 38 K HN 0.793 nan 8.250 nan 0.000 0.434 39 Q N 3.374 123.163 119.800 -0.018 0.000 2.280 39 Q HA 0.264 4.604 4.340 -0.001 0.000 0.259 39 Q C -1.650 174.340 176.000 -0.016 0.000 0.964 39 Q CA -0.699 55.144 55.803 0.067 0.000 0.844 39 Q CB 1.512 30.385 28.738 0.224 0.000 1.334 39 Q HN 0.569 nan 8.270 nan 0.000 0.423 40 R N 4.243 124.753 120.500 0.017 0.000 2.229 40 R HA 0.386 4.725 4.340 -0.001 0.000 0.328 40 R C -2.409 173.907 176.300 0.027 0.000 1.009 40 R CA -1.765 54.342 56.100 0.011 0.000 0.864 40 R CB 0.851 31.171 30.300 0.034 0.000 1.085 40 R HN 0.423 nan 8.270 nan 0.000 0.453 41 P HA -0.165 nan 4.420 nan 0.000 0.259 41 P C 0.681 178.000 177.300 0.032 0.000 1.155 41 P CA 1.496 64.613 63.100 0.027 0.000 0.759 41 P CB 0.460 32.174 31.700 0.022 0.000 0.753 42 G N 1.963 110.780 108.800 0.029 0.000 2.212 42 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.266 42 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.266 42 G C 0.512 175.429 174.900 0.028 0.000 0.978 42 G CA -0.091 45.025 45.100 0.026 0.000 0.632 42 G HN 0.523 nan 8.290 nan 0.000 0.537 43 R N 0.356 120.877 120.500 0.034 0.000 2.867 43 R HA 0.675 5.015 4.340 -0.001 0.000 0.227 43 R C 1.106 177.433 176.300 0.044 0.000 1.372 43 R CA -0.017 56.107 56.100 0.040 0.000 1.083 43 R CB -0.261 30.067 30.300 0.047 0.000 1.596 43 R HN 0.338 nan 8.270 nan 0.000 0.522 44 G N 0.118 108.950 108.800 0.055 0.000 2.621 44 G HA2 0.427 4.387 3.960 -0.001 0.000 0.271 44 G HA3 0.427 4.387 3.960 -0.001 0.000 0.271 44 G C -0.395 174.559 174.900 0.090 0.000 1.236 44 G CA -0.611 44.527 45.100 0.062 0.000 0.958 44 G HN 0.225 nan 8.290 nan 0.000 0.512 45 L N -0.250 121.033 121.223 0.100 0.000 2.343 45 L HA 0.488 4.828 4.340 -0.001 0.000 0.275 45 L C 0.116 177.103 176.870 0.194 0.000 1.056 45 L CA -0.358 54.570 54.840 0.147 0.000 0.804 45 L CB 1.611 43.749 42.059 0.132 0.000 1.203 45 L HN 0.492 nan 8.230 nan 0.000 0.440 46 E N 1.193 121.537 120.200 0.239 0.000 2.272 46 E HA 0.159 4.508 4.350 -0.001 0.000 0.269 46 E C -1.785 174.988 176.600 0.288 0.000 0.877 46 E CA -0.726 55.853 56.400 0.298 0.000 0.755 46 E CB 2.453 32.385 29.700 0.387 0.000 1.192 46 E HN 0.425 nan 8.360 nan 0.000 0.422 47 W N 5.379 126.759 121.300 0.133 0.000 2.335 47 W HA 0.300 4.960 4.660 -0.001 0.000 0.306 47 W C -0.137 176.393 176.519 0.018 0.000 1.216 47 W CA -0.190 57.204 57.345 0.082 0.000 1.237 47 W CB 0.349 29.860 29.460 0.084 0.000 1.243 47 W HN 0.638 nan 8.180 nan 0.000 0.493 48 I N 4.812 125.011 120.570 -0.618 0.000 2.385 48 I HA 0.306 4.475 4.170 -0.001 0.000 0.244 48 I C 1.465 177.022 176.117 -0.933 0.000 1.089 48 I CA 1.002 61.791 61.300 -0.851 0.000 1.410 48 I CB -0.486 37.104 38.000 -0.683 0.000 1.117 48 I HN 0.576 nan 8.210 nan 0.000 0.429 49 G N 0.666 108.719 108.800 -1.245 0.000 2.321 49 G HA2 0.507 4.466 3.960 -0.001 0.000 0.296 49 G HA3 0.507 4.466 3.960 -0.001 0.000 0.296 49 G C -1.282 173.297 174.900 -0.535 0.000 1.287 49 G CA -0.420 43.956 45.100 -1.207 0.000 0.846 49 G HN 0.078 nan 8.290 nan 0.000 0.508 50 M N -1.002 118.464 119.600 -0.223 0.000 2.721 50 M HA 0.868 5.347 4.480 -0.001 0.000 0.271 50 M C -1.374 174.970 176.300 0.074 0.000 1.259 50 M CA -1.075 54.234 55.300 0.014 0.000 0.835 50 M CB 2.485 35.127 32.600 0.069 0.000 1.689 50 M HN 1.108 nan 8.290 nan 0.000 0.470 51 I N -1.550 119.112 120.570 0.153 0.000 2.913 51 I HA 0.603 4.773 4.170 -0.001 0.000 0.302 51 I C -1.878 174.090 176.117 -0.248 0.000 1.246 51 I CA -0.699 60.623 61.300 0.037 0.000 1.010 51 I CB 2.339 40.331 38.000 -0.014 0.000 1.259 51 I HN 0.697 nan 8.210 nan 0.000 0.434 52 D N 5.410 125.374 120.400 -0.728 0.000 2.443 52 D HA 0.419 5.058 4.640 -0.001 0.000 0.221 52 D C -1.974 173.935 176.300 -0.652 0.000 1.097 52 D CA -2.358 50.919 54.000 -1.206 0.000 0.865 52 D CB 1.705 41.484 40.800 -1.701 0.000 1.034 52 D HN 0.271 nan 8.370 nan 0.000 0.511 53 P HA -0.053 nan 4.420 nan 0.000 0.234 53 P C 0.522 177.581 177.300 -0.401 0.000 1.162 53 P CA 0.731 63.477 63.100 -0.591 0.000 0.759 53 P CB 0.145 31.064 31.700 -1.300 0.000 0.813 54 N N -1.437 117.028 118.700 -0.393 0.000 2.511 54 N HA -0.059 4.681 4.740 -0.001 0.000 0.190 54 N C 1.645 177.035 175.510 -0.200 0.000 1.037 54 N CA 0.805 53.697 53.050 -0.263 0.000 0.895 54 N CB 0.265 38.592 38.487 -0.268 0.000 1.149 54 N HN 0.039 nan 8.380 nan 0.000 0.437 55 S N -1.252 114.300 115.700 -0.246 0.000 2.452 55 S HA 0.329 4.799 4.470 -0.001 0.000 0.225 55 S C 1.442 175.965 174.600 -0.129 0.000 1.057 55 S CA 0.902 59.006 58.200 -0.161 0.000 0.949 55 S CB 0.687 63.795 63.200 -0.152 0.000 0.836 55 S HN 0.501 nan 8.310 nan 0.000 0.518 56 G N 0.727 109.419 108.800 -0.179 0.000 2.192 56 G HA2 0.020 3.980 3.960 -0.001 0.000 0.193 56 G HA3 0.020 3.980 3.960 -0.001 0.000 0.193 56 G C 0.376 175.234 174.900 -0.069 0.000 0.999 56 G CA -0.267 44.773 45.100 -0.101 0.000 0.659 56 G HN 1.009 nan 8.290 nan 0.000 0.503 57 G N 0.614 109.349 108.800 -0.108 0.000 2.380 57 G HA2 0.579 4.539 3.960 -0.001 0.000 0.242 57 G HA3 0.579 4.539 3.960 -0.001 0.000 0.242 57 G C 0.403 175.349 174.900 0.077 0.000 1.298 57 G CA 1.251 46.360 45.100 0.015 0.000 0.878 57 G HN 1.468 nan 8.290 nan 0.000 0.542 58 T N -0.839 113.803 114.554 0.147 0.000 2.876 58 T HA 0.671 5.020 4.350 -0.001 0.000 0.289 58 T C -0.695 174.074 174.700 0.115 0.000 1.014 58 T CA -1.097 61.050 62.100 0.077 0.000 0.986 58 T CB 2.500 71.375 68.868 0.012 0.000 1.021 58 T HN 0.324 nan 8.240 nan 0.000 0.458 59 K N 2.816 123.218 120.400 0.003 0.000 2.604 59 K HA 0.375 4.695 4.320 -0.001 0.000 0.247 59 K C -1.701 174.893 176.600 -0.011 0.000 0.956 59 K CA -0.559 55.813 56.287 0.142 0.000 0.896 59 K CB 0.892 33.540 32.500 0.247 0.000 1.131 59 K HN 0.751 nan 8.250 nan 0.000 0.440 60 Y N 0.668 121.039 120.300 0.118 0.000 2.488 60 Y HA 0.338 4.887 4.550 -0.001 0.000 0.325 60 Y C 1.093 177.061 175.900 0.112 0.000 1.204 60 Y CA -0.750 57.343 58.100 -0.011 0.000 1.229 60 Y CB 0.746 39.222 38.460 0.027 0.000 1.274 60 Y HN 0.434 nan 8.280 nan 0.000 0.493 61 N N 1.420 120.261 118.700 0.234 0.000 2.434 61 N HA 0.003 4.743 4.740 -0.001 0.000 0.272 61 N C 0.787 176.512 175.510 0.358 0.000 1.040 61 N CA 0.049 53.356 53.050 0.428 0.000 0.956 61 N CB 1.292 40.083 38.487 0.507 0.000 1.108 61 N HN 0.782 nan 8.380 nan 0.000 0.481 62 E N 3.359 123.726 120.200 0.278 0.000 2.169 62 E HA -0.278 4.072 4.350 -0.001 0.000 0.202 62 E C 1.246 177.907 176.600 0.102 0.000 1.016 62 E CA 1.750 58.250 56.400 0.167 0.000 0.817 62 E CB 0.124 29.900 29.700 0.127 0.000 0.736 62 E HN 0.625 nan 8.360 nan 0.000 0.462 63 K N -0.873 119.580 120.400 0.088 0.000 2.063 63 K HA -0.105 4.215 4.320 -0.001 0.000 0.208 63 K C 0.852 177.271 176.600 -0.302 0.000 1.048 63 K CA 1.479 57.670 56.287 -0.160 0.000 0.928 63 K CB -0.227 32.080 32.500 -0.322 0.000 0.713 63 K HN 0.215 nan 8.250 nan 0.000 0.442 64 F N -0.002 119.992 119.950 0.073 0.000 2.647 64 F HA 0.327 4.853 4.527 -0.001 0.000 0.300 64 F C 1.326 177.127 175.800 0.001 0.000 1.106 64 F CA -0.458 57.571 58.000 0.048 0.000 1.313 64 F CB 0.235 39.277 39.000 0.070 0.000 1.007 64 F HN -0.119 nan 8.300 nan 0.000 0.536 65 K N 1.513 121.982 120.400 0.115 0.000 2.074 65 K HA -0.180 4.139 4.320 -0.001 0.000 0.209 65 K C 1.932 178.441 176.600 -0.151 0.000 1.048 65 K CA 2.167 58.425 56.287 -0.047 0.000 0.926 65 K CB -0.295 32.197 32.500 -0.013 0.000 0.713 65 K HN 0.251 nan 8.250 nan 0.000 0.444 66 S N -1.453 114.206 115.700 -0.068 0.000 2.535 66 S HA 0.141 4.611 4.470 -0.001 0.000 0.214 66 S C 1.611 176.184 174.600 -0.045 0.000 0.980 66 S CA 0.025 58.180 58.200 -0.075 0.000 0.907 66 S CB 0.323 63.492 63.200 -0.052 0.000 0.790 66 S HN 0.199 nan 8.310 nan 0.000 0.510 67 K N 2.343 122.748 120.400 0.007 0.000 2.202 67 K HA 0.473 4.792 4.320 -0.001 0.000 0.201 67 K C 0.489 177.102 176.600 0.022 0.000 1.051 67 K CA 0.786 57.098 56.287 0.042 0.000 0.977 67 K CB -0.042 32.538 32.500 0.133 0.000 0.792 67 K HN 0.400 nan 8.250 nan 0.000 0.469 68 A N -0.359 122.486 122.820 0.042 0.000 2.337 68 A HA 0.681 5.001 4.320 -0.001 0.000 0.331 68 A C -1.078 176.511 177.584 0.007 0.000 1.137 68 A CA -0.568 51.471 52.037 0.003 0.000 0.807 68 A CB 1.524 20.538 19.000 0.023 0.000 1.250 68 A HN 0.146 nan 8.150 nan 0.000 0.468 69 T N 2.487 117.055 114.554 0.022 0.000 3.066 69 T HA 0.437 4.787 4.350 -0.001 0.000 0.318 69 T C -0.572 174.183 174.700 0.092 0.000 0.979 69 T CA -0.200 61.961 62.100 0.101 0.000 1.025 69 T CB 0.220 69.083 68.868 -0.008 0.000 1.002 69 T HN 0.493 nan 8.240 nan 0.000 0.453 70 L N 3.515 124.860 121.223 0.203 0.000 2.375 70 L HA 0.817 5.157 4.340 -0.001 0.000 0.271 70 L C 0.790 177.731 176.870 0.119 0.000 1.107 70 L CA -0.674 54.201 54.840 0.058 0.000 0.806 70 L CB 1.079 43.139 42.059 0.001 0.000 1.146 70 L HN 0.735 nan 8.230 nan 0.000 0.447 71 T N -0.831 113.816 114.554 0.155 0.000 2.792 71 T HA 0.712 5.062 4.350 -0.001 0.000 0.303 71 T C -0.635 174.216 174.700 0.252 0.000 1.310 71 T CA -0.766 61.442 62.100 0.179 0.000 1.007 71 T CB 1.839 70.809 68.868 0.169 0.000 1.335 71 T HN 0.548 nan 8.240 nan 0.000 0.504 72 V N -1.937 118.114 119.914 0.229 0.000 3.160 72 V HA 0.940 5.059 4.120 -0.001 0.000 0.310 72 V C -1.771 174.472 176.094 0.249 0.000 1.181 72 V CA -0.970 61.485 62.300 0.258 0.000 1.047 72 V CB 2.021 34.011 31.823 0.279 0.000 1.068 72 V HN 1.138 nan 8.190 nan 0.000 0.441 73 D N 0.179 120.697 120.400 0.197 0.000 2.363 73 D HA 0.444 5.084 4.640 -0.001 0.000 0.258 73 D C 0.597 176.943 176.300 0.076 0.000 1.259 73 D CA -0.506 53.581 54.000 0.146 0.000 0.921 73 D CB 1.802 42.718 40.800 0.194 0.000 1.201 73 D HN 0.538 nan 8.370 nan 0.000 0.524 74 K N 2.292 122.778 120.400 0.143 0.000 2.034 74 K HA -0.116 4.204 4.320 -0.001 0.000 0.214 74 K C -0.905 175.712 176.600 0.027 0.000 1.051 74 K CA 1.912 58.284 56.287 0.142 0.000 0.931 74 K CB -1.122 31.437 32.500 0.098 0.000 0.715 74 K HN 0.386 nan 8.250 nan 0.000 0.446 75 P HA -0.189 nan 4.420 nan 0.000 0.216 75 P C 1.203 178.464 177.300 -0.065 0.000 1.157 75 P CA 1.596 64.684 63.100 -0.020 0.000 0.880 75 P CB 0.046 31.743 31.700 -0.004 0.000 0.791 76 S N -2.156 113.487 115.700 -0.095 0.000 2.575 76 S HA 0.066 4.536 4.470 -0.001 0.000 0.215 76 S C 0.279 174.688 174.600 -0.317 0.000 0.966 76 S CA -0.106 58.003 58.200 -0.151 0.000 0.911 76 S CB -1.421 61.723 63.200 -0.094 0.000 0.780 76 S HN 0.076 nan 8.310 nan 0.000 0.514 77 N N 1.531 119.956 118.700 -0.458 0.000 2.714 77 N HA -0.138 4.601 4.740 -0.001 0.000 0.253 77 N C -0.665 174.037 175.510 -1.347 0.000 1.024 77 N CA 1.125 53.578 53.050 -0.995 0.000 0.726 77 N CB -1.577 36.558 38.487 -0.587 0.000 0.908 77 N HN 0.584 nan 8.380 nan 0.000 0.542 78 T N -3.487 110.347 114.554 -1.199 0.000 2.933 78 T HA 0.824 5.174 4.350 -0.001 0.000 0.305 78 T C -0.406 173.926 174.700 -0.613 0.000 1.092 78 T CA -0.419 61.171 62.100 -0.851 0.000 1.008 78 T CB 2.327 70.818 68.868 -0.628 0.000 1.102 78 T HN 0.344 nan 8.240 nan 0.000 0.469 79 A N 2.149 124.794 122.820 -0.292 0.000 2.320 79 A HA 0.854 5.174 4.320 -0.001 0.000 0.334 79 A C -1.483 176.054 177.584 -0.078 0.000 1.147 79 A CA -0.825 51.241 52.037 0.049 0.000 0.820 79 A CB 0.637 19.845 19.000 0.347 0.000 1.218 79 A HN 0.811 nan 8.150 nan 0.000 0.482 80 Y N -0.350 120.137 120.300 0.312 0.000 2.576 80 Y HA 0.706 5.256 4.550 -0.000 0.000 0.346 80 Y C -0.059 175.740 175.900 -0.168 0.000 1.018 80 Y CA -0.814 57.352 58.100 0.110 0.000 1.050 80 Y CB 2.370 40.840 38.460 0.017 0.000 1.280 80 Y HN 0.712 nan 8.280 nan 0.000 0.474 81 M N 2.609 121.987 119.600 -0.369 0.000 2.224 81 M HA 0.390 4.869 4.480 -0.001 0.000 0.281 81 M C -1.916 174.117 176.300 -0.445 0.000 1.025 81 M CA -0.416 54.463 55.300 -0.702 0.000 0.954 81 M CB 1.920 33.506 32.600 -1.689 0.000 1.639 81 M HN 0.837 nan 8.290 nan 0.000 0.461 82 Q N 4.501 124.134 119.800 -0.278 0.000 2.282 82 Q HA 0.695 5.035 4.340 -0.001 0.000 0.260 82 Q C -1.974 173.909 176.000 -0.196 0.000 0.964 82 Q CA -0.693 54.983 55.803 -0.211 0.000 0.880 82 Q CB 1.780 30.436 28.738 -0.137 0.000 1.286 82 Q HN 0.815 nan 8.270 nan 0.000 0.445 83 L N 2.608 123.717 121.223 -0.191 0.000 2.322 83 L HA 0.577 4.916 4.340 -0.001 0.000 0.281 83 L C -0.279 176.541 176.870 -0.084 0.000 1.014 83 L CA -0.678 54.079 54.840 -0.139 0.000 0.815 83 L CB 1.875 43.825 42.059 -0.181 0.000 1.247 83 L HN 0.706 nan 8.230 nan 0.000 0.421 84 S N -0.172 115.497 115.700 -0.051 0.000 2.648 84 S HA 0.507 4.976 4.470 -0.001 0.000 0.305 84 S C 0.169 174.759 174.600 -0.016 0.000 1.094 84 S CA -0.731 57.447 58.200 -0.037 0.000 0.983 84 S CB 1.699 64.875 63.200 -0.040 0.000 1.101 84 S HN 0.575 nan 8.310 nan 0.000 0.514 85 S N 0.285 115.977 115.700 -0.013 0.000 3.477 85 S HA -0.133 4.336 4.470 -0.001 0.000 0.371 85 S C 0.246 174.852 174.600 0.010 0.000 0.965 85 S CA 0.216 58.414 58.200 -0.002 0.000 1.239 85 S CB -1.963 61.235 63.200 -0.004 0.000 0.918 85 S HN 0.624 nan 8.310 nan 0.000 0.498 86 L N 1.414 122.645 121.223 0.013 0.000 2.514 86 L HA 0.227 4.566 4.340 -0.001 0.000 0.280 86 L C 1.190 178.085 176.870 0.041 0.000 1.223 86 L CA 0.590 55.449 54.840 0.032 0.000 0.864 86 L CB 0.183 42.260 42.059 0.030 0.000 1.118 86 L HN 0.568 nan 8.230 nan 0.000 0.494 87 T N -2.682 111.906 114.554 0.056 0.000 2.865 87 T HA 0.251 4.600 4.350 -0.001 0.000 0.294 87 T C 0.890 175.633 174.700 0.073 0.000 1.119 87 T CA -0.207 61.926 62.100 0.055 0.000 1.007 87 T CB 1.543 70.438 68.868 0.044 0.000 1.225 87 T HN 0.560 nan 8.240 nan 0.000 0.515 88 S N 0.012 115.754 115.700 0.070 0.000 2.420 88 S HA -0.191 4.279 4.470 -0.001 0.000 0.237 88 S C 1.291 175.942 174.600 0.086 0.000 1.023 88 S CA 1.462 59.711 58.200 0.081 0.000 0.991 88 S CB -0.875 62.369 63.200 0.073 0.000 0.792 88 S HN 0.816 nan 8.310 nan 0.000 0.488 89 E N 0.865 121.113 120.200 0.080 0.000 2.482 89 E HA -0.014 4.335 4.350 -0.001 0.000 0.196 89 E C 0.787 177.463 176.600 0.126 0.000 1.047 89 E CA 0.589 57.041 56.400 0.086 0.000 0.869 89 E CB -0.038 29.700 29.700 0.064 0.000 0.836 89 E HN 0.610 nan 8.360 nan 0.000 0.520 90 D N 0.274 120.761 120.400 0.145 0.000 2.350 90 D HA 0.030 4.670 4.640 -0.001 0.000 0.213 90 D C 0.000 176.448 176.300 0.246 0.000 1.031 90 D CA 0.257 54.392 54.000 0.226 0.000 0.861 90 D CB 0.422 41.332 40.800 0.182 0.000 0.926 90 D HN -0.087 nan 8.370 nan 0.000 0.520 91 S N 0.812 116.607 115.700 0.157 0.000 2.488 91 S HA 0.480 4.950 4.470 -0.001 0.000 0.278 91 S C 0.308 174.952 174.600 0.073 0.000 1.259 91 S CA -0.286 57.992 58.200 0.129 0.000 1.061 91 S CB 1.211 64.471 63.200 0.100 0.000 0.910 91 S HN 0.354 nan 8.310 nan 0.000 0.491 92 A N 3.277 126.111 122.820 0.023 0.000 2.428 92 A HA 0.624 4.943 4.320 -0.001 0.000 0.304 92 A C -1.562 175.875 177.584 -0.245 0.000 1.085 92 A CA -0.695 51.251 52.037 -0.151 0.000 0.605 92 A CB 0.494 19.317 19.000 -0.295 0.000 1.393 92 A HN 0.521 nan 8.150 nan 0.000 0.541 93 V N 0.586 120.290 119.914 -0.349 0.000 2.435 93 V HA 0.576 4.695 4.120 -0.001 0.000 0.290 93 V C -1.340 174.427 176.094 -0.545 0.000 1.030 93 V CA -0.185 61.910 62.300 -0.342 0.000 0.881 93 V CB 1.002 32.649 31.823 -0.293 0.000 0.983 93 V HN 0.658 nan 8.190 nan 0.000 0.445 94 Y N 3.801 124.003 120.300 -0.163 0.000 2.364 94 Y HA 0.666 5.215 4.550 -0.001 0.000 0.340 94 Y C -0.468 175.405 175.900 -0.045 0.000 0.975 94 Y CA -0.623 57.482 58.100 0.007 0.000 1.089 94 Y CB 1.576 40.127 38.460 0.150 0.000 1.192 94 Y HN 0.528 nan 8.280 nan 0.000 0.454 95 Y N 1.316 121.852 120.300 0.393 0.000 2.509 95 Y HA 0.621 5.170 4.550 -0.001 0.000 0.341 95 Y C -0.083 175.815 175.900 -0.004 0.000 1.038 95 Y CA -1.419 56.841 58.100 0.266 0.000 1.089 95 Y CB 1.582 40.303 38.460 0.435 0.000 1.241 95 Y HN 0.695 nan 8.280 nan 0.000 0.468 96 c N -0.054 118.478 118.600 -0.114 0.000 2.408 96 c HA 0.903 5.472 4.570 -0.001 0.000 0.321 96 c C -0.204 173.645 174.090 -0.401 0.000 1.245 96 c CA -0.653 55.290 56.329 -0.644 0.000 1.523 96 c CB 0.650 42.512 42.510 -1.080 0.000 2.178 96 c HN 0.908 nan 8.230 nan 0.000 0.488 97 T N 1.678 115.928 114.554 -0.507 0.000 2.916 97 T HA 0.578 4.928 4.350 -0.001 0.000 0.305 97 T C -0.280 174.253 174.700 -0.279 0.000 1.119 97 T CA -0.346 61.404 62.100 -0.583 0.000 1.008 97 T CB 1.383 69.365 68.868 -1.477 0.000 1.129 97 T HN 1.016 nan 8.240 nan 0.000 0.480 98 R N 1.696 122.078 120.500 -0.197 0.000 2.905 98 R HA 0.207 4.547 4.340 -0.001 0.000 0.273 98 R C 2.274 178.639 176.300 0.109 0.000 1.033 98 R CA 0.771 56.831 56.100 -0.068 0.000 1.182 98 R CB 0.389 30.604 30.300 -0.142 0.000 1.097 98 R HN 0.814 nan 8.270 nan 0.000 0.504 99 R N 0.645 121.259 120.500 0.189 0.000 2.103 99 R HA -0.170 4.170 4.340 -0.001 0.000 0.242 99 R C 0.103 176.563 176.300 0.266 0.000 1.142 99 R CA 2.116 58.402 56.100 0.311 0.000 0.960 99 R CB -0.438 30.035 30.300 0.288 0.000 0.858 99 R HN 0.555 nan 8.270 nan 0.000 0.439 100 D N 0.966 121.440 120.400 0.123 0.000 2.319 100 D HA 0.103 4.742 4.640 -0.001 0.000 0.230 100 D C 0.372 176.653 176.300 -0.032 0.000 1.094 100 D CA 0.200 54.222 54.000 0.037 0.000 0.856 100 D CB 0.108 40.936 40.800 0.046 0.000 0.915 100 D HN 0.301 nan 8.370 nan 0.000 0.517 101 M N 0.958 120.502 119.600 -0.093 0.000 2.375 101 M HA -0.240 4.240 4.480 -0.001 0.000 0.197 101 M C 0.192 176.500 176.300 0.013 0.000 0.414 101 M CA 0.730 55.914 55.300 -0.193 0.000 0.442 101 M CB -0.973 31.544 32.600 -0.138 0.000 1.527 101 M HN 0.099 nan 8.290 nan 0.000 0.864 102 D N -0.826 119.527 120.400 -0.080 0.000 2.305 102 D HA 0.007 4.646 4.640 -0.001 0.000 0.206 102 D C 0.096 176.170 176.300 -0.377 0.000 0.974 102 D CA 1.116 54.988 54.000 -0.213 0.000 0.871 102 D CB 0.051 40.653 40.800 -0.330 0.000 0.947 102 D HN 0.520 nan 8.370 nan 0.000 0.516 103 Y N -0.817 119.476 120.300 -0.012 0.000 2.361 103 Y HA 0.451 5.001 4.550 -0.001 0.000 0.337 103 Y C -0.805 175.084 175.900 -0.018 0.000 0.965 103 Y CA -1.168 56.935 58.100 0.005 0.000 1.091 103 Y CB 1.363 39.732 38.460 -0.153 0.000 1.182 103 Y HN -0.223 nan 8.280 nan 0.000 0.450 104 W N 0.940 122.279 121.300 0.064 0.000 2.864 104 W HA 0.718 5.377 4.660 -0.001 0.000 0.343 104 W C 0.360 176.919 176.519 0.068 0.000 1.109 104 W CA -1.170 56.190 57.345 0.025 0.000 1.192 104 W CB 1.501 30.925 29.460 -0.061 0.000 1.426 104 W HN 0.680 nan 8.180 nan 0.000 0.529 105 G N 0.124 109.119 108.800 0.326 0.000 2.535 105 G HA2 0.467 4.426 3.960 -0.001 0.000 0.282 105 G HA3 0.467 4.426 3.960 -0.001 0.000 0.282 105 G C 0.527 175.628 174.900 0.335 0.000 1.350 105 G CA -0.063 45.183 45.100 0.243 0.000 1.039 105 G HN 0.678 nan 8.290 nan 0.000 0.509 106 A N -1.753 121.210 122.820 0.238 0.000 2.072 106 A HA 0.541 4.860 4.320 -0.001 0.000 0.216 106 A C 1.432 179.161 177.584 0.241 0.000 1.156 106 A CA 1.521 53.696 52.037 0.229 0.000 0.701 106 A CB -0.782 18.293 19.000 0.126 0.000 0.816 106 A HN 2.531 nan 8.150 nan 0.000 0.458 107 G N -2.246 106.641 108.800 0.146 0.000 2.712 107 G HA2 0.140 4.099 3.960 -0.001 0.000 0.686 107 G HA3 0.140 4.099 3.960 -0.001 0.000 0.686 107 G C -0.521 174.330 174.900 -0.082 0.000 1.181 107 G CA -0.381 44.614 45.100 -0.175 0.000 0.762 107 G HN 0.632 nan 8.290 nan 0.000 0.641 108 T N 1.837 116.365 114.554 -0.045 0.000 2.824 108 T HA 0.705 5.054 4.350 -0.001 0.000 0.282 108 T C 0.315 175.041 174.700 0.042 0.000 0.993 108 T CA -0.129 61.994 62.100 0.039 0.000 0.967 108 T CB 1.645 70.586 68.868 0.122 0.000 0.960 108 T HN 0.783 nan 8.240 nan 0.000 0.441 109 T N 2.781 117.345 114.554 0.017 0.000 2.806 109 T HA 0.542 4.892 4.350 -0.001 0.000 0.290 109 T C -0.189 174.546 174.700 0.060 0.000 0.966 109 T CA -0.524 61.585 62.100 0.015 0.000 1.060 109 T CB 0.846 69.698 68.868 -0.026 0.000 0.927 109 T HN 0.323 nan 8.240 nan 0.000 0.485 110 V N 3.468 123.449 119.914 0.112 0.000 2.487 110 V HA 0.496 4.615 4.120 -0.001 0.000 0.298 110 V C 0.008 176.154 176.094 0.086 0.000 1.028 110 V CA -0.763 61.609 62.300 0.120 0.000 0.860 110 V CB 2.120 34.077 31.823 0.224 0.000 0.991 110 V HN 0.974 nan 8.190 nan 0.000 0.427 111 T N 4.096 118.678 114.554 0.046 0.000 2.833 111 T HA 0.406 4.756 4.350 -0.001 0.000 0.297 111 T C -0.316 174.433 174.700 0.082 0.000 1.015 111 T CA -0.326 61.801 62.100 0.045 0.000 0.963 111 T CB 1.357 70.201 68.868 -0.041 0.000 0.955 111 T HN 0.326 nan 8.240 nan 0.000 0.449 112 V N 3.776 123.753 119.914 0.106 0.000 2.389 112 V HA 0.641 4.761 4.120 -0.001 0.000 0.264 112 V C 0.329 176.508 176.094 0.141 0.000 1.049 112 V CA -0.059 62.306 62.300 0.108 0.000 0.932 112 V CB 0.804 32.684 31.823 0.096 0.000 1.011 112 V HN 0.906 nan 8.190 nan 0.000 0.475 113 S N 2.847 118.644 115.700 0.161 0.000 2.547 113 S HA 0.379 4.849 4.470 -0.001 0.000 0.270 113 S C 0.680 175.369 174.600 0.148 0.000 1.150 113 S CA 0.081 58.398 58.200 0.196 0.000 0.850 113 S CB 2.152 65.587 63.200 0.391 0.000 1.118 113 S HN 0.844 nan 8.310 nan 0.000 0.461 114 S N 2.097 117.852 115.700 0.092 0.000 2.524 114 S HA 0.438 4.908 4.470 -0.001 0.000 0.216 114 S C 0.899 175.523 174.600 0.039 0.000 0.987 114 S CA 0.272 58.507 58.200 0.058 0.000 0.909 114 S CB -0.207 63.011 63.200 0.029 0.000 0.781 114 S HN 1.148 nan 8.310 nan 0.000 0.521 115 A N 2.622 125.451 122.820 0.015 0.000 2.445 115 A HA 0.546 4.866 4.320 -0.001 0.000 0.242 115 A C 0.721 178.327 177.584 0.037 0.000 1.075 115 A CA -0.134 51.846 52.037 -0.095 0.000 0.777 115 A CB 0.015 18.750 19.000 -0.441 0.000 1.013 115 A HN 0.673 nan 8.150 nan 0.000 0.493 116 S N 1.197 116.906 115.700 0.016 0.000 2.601 116 S HA 0.463 4.932 4.470 -0.001 0.000 0.271 116 S C 0.414 175.147 174.600 0.222 0.000 1.305 116 S CA 0.094 58.357 58.200 0.105 0.000 1.022 116 S CB 1.000 64.237 63.200 0.061 0.000 0.940 116 S HN 1.019 nan 8.310 nan 0.000 0.525 117 T N 0.480 115.192 114.554 0.264 0.000 2.860 117 T HA 0.301 4.650 4.350 -0.001 0.000 0.299 117 T C -0.473 174.403 174.700 0.293 0.000 1.045 117 T CA -0.293 62.022 62.100 0.357 0.000 1.071 117 T CB 0.061 69.078 68.868 0.248 0.000 0.985 117 T HN 0.776 nan 8.240 nan 0.000 0.537 118 K N 1.890 122.507 120.400 0.361 0.000 2.535 118 K HA 0.557 4.877 4.320 -0.001 0.000 0.250 118 K C -0.104 176.641 176.600 0.242 0.000 0.948 118 K CA -0.793 55.642 56.287 0.248 0.000 0.796 118 K CB 1.306 33.925 32.500 0.198 0.000 1.216 118 K HN 0.785 nan 8.250 nan 0.000 0.432 119 G N 3.898 112.806 108.800 0.180 0.000 2.503 119 G HA2 0.356 4.315 3.960 -0.001 0.000 0.257 119 G HA3 0.356 4.315 3.960 -0.001 0.000 0.257 119 G C -2.419 172.499 174.900 0.030 0.000 1.214 119 G CA -1.027 44.147 45.100 0.123 0.000 0.839 119 G HN 0.449 nan 8.290 nan 0.000 0.559 120 P HA 0.281 nan 4.420 nan 0.000 0.279 120 P C -0.446 176.788 177.300 -0.111 0.000 1.252 120 P CA -0.416 62.658 63.100 -0.043 0.000 0.811 120 P CB 1.612 33.212 31.700 -0.167 0.000 1.035 121 S N 0.144 115.746 115.700 -0.163 0.000 2.525 121 S HA 0.415 4.885 4.470 -0.001 0.000 0.290 121 S C -0.160 174.072 174.600 -0.613 0.000 1.152 121 S CA -0.606 57.351 58.200 -0.405 0.000 1.072 121 S CB 0.897 63.823 63.200 -0.456 0.000 1.027 121 S HN 0.218 nan 8.310 nan 0.000 0.500 122 V N 4.200 123.713 119.914 -0.668 0.000 2.350 122 V HA 0.491 4.610 4.120 -0.001 0.000 0.285 122 V C -1.233 174.548 176.094 -0.521 0.000 1.014 122 V CA -0.526 61.484 62.300 -0.485 0.000 0.831 122 V CB 0.282 31.950 31.823 -0.259 0.000 1.000 122 V HN 0.716 nan 8.190 nan 0.000 0.433 123 F N 6.343 126.309 119.950 0.027 0.000 2.492 123 F HA 0.673 5.199 4.527 -0.001 0.000 0.327 123 F C -2.048 173.784 175.800 0.053 0.000 1.079 123 F CA -2.979 55.043 58.000 0.037 0.000 0.967 123 F CB 1.735 40.758 39.000 0.039 0.000 1.169 123 F HN 0.268 nan 8.300 nan 0.000 0.472 124 P HA 0.278 nan 4.420 nan 0.000 0.282 124 P C -0.980 176.431 177.300 0.184 0.000 1.249 124 P CA -0.251 62.967 63.100 0.196 0.000 0.806 124 P CB 1.625 33.424 31.700 0.166 0.000 0.984 125 L N 2.130 123.462 121.223 0.181 0.000 2.371 125 L HA 0.419 4.758 4.340 -0.001 0.000 0.262 125 L C 0.811 177.751 176.870 0.116 0.000 1.054 125 L CA -0.850 54.072 54.840 0.136 0.000 0.924 125 L CB 0.765 42.908 42.059 0.141 0.000 1.295 125 L HN 0.397 nan 8.230 nan 0.000 0.441 126 A N 5.332 128.209 122.820 0.095 0.000 2.462 126 A HA 0.459 4.778 4.320 -0.001 0.000 0.243 126 A C -2.105 175.508 177.584 0.049 0.000 1.076 126 A CA -0.843 51.242 52.037 0.080 0.000 0.773 126 A CB -0.297 18.747 19.000 0.073 0.000 1.010 126 A HN 0.382 nan 8.150 nan 0.000 0.493 127 P HA 0.287 nan 4.420 nan 0.000 0.275 127 P C -0.311 177.001 177.300 0.019 0.000 1.228 127 P CA 0.158 63.264 63.100 0.010 0.000 0.786 127 P CB 1.236 32.934 31.700 -0.004 0.000 0.927 128 S N -0.122 115.584 115.700 0.010 0.000 2.661 128 S HA 0.243 4.713 4.470 -0.001 0.000 0.268 128 S C 1.108 175.712 174.600 0.006 0.000 1.162 128 S CA 0.052 58.259 58.200 0.012 0.000 0.817 128 S CB 0.289 63.498 63.200 0.015 0.000 1.141 128 S HN 0.388 nan 8.310 nan 0.000 0.477 129 S N 0.371 116.076 115.700 0.007 0.000 2.440 129 S HA -0.065 4.405 4.470 -0.001 0.000 0.238 129 S C 1.256 175.857 174.600 0.002 0.000 1.010 129 S CA 1.183 59.385 58.200 0.004 0.000 0.972 129 S CB -0.608 62.595 63.200 0.005 0.000 0.774 129 S HN 0.594 nan 8.310 nan 0.000 0.501 130 K N 1.839 122.240 120.400 0.003 0.000 2.444 130 K HA 0.204 4.524 4.320 -0.001 0.000 0.193 130 K C 1.309 177.909 176.600 0.000 0.000 1.024 130 K CA 0.621 56.909 56.287 0.001 0.000 1.077 130 K CB 0.170 32.671 32.500 0.002 0.000 0.833 130 K HN 0.575 nan 8.250 nan 0.000 0.517 131 S N -1.592 114.107 115.700 -0.001 0.000 2.711 131 S HA 0.195 4.664 4.470 -0.001 0.000 0.247 131 S C 0.094 174.687 174.600 -0.011 0.000 1.079 131 S CA -0.724 57.473 58.200 -0.005 0.000 1.050 131 S CB 0.250 63.447 63.200 -0.005 0.000 0.885 131 S HN -0.025 nan 8.310 nan 0.000 0.498 132 T N 0.403 114.952 114.554 -0.008 0.000 2.918 132 T HA 0.734 5.084 4.350 -0.001 0.000 0.286 132 T C -0.092 174.603 174.700 -0.008 0.000 1.026 132 T CA -0.184 61.909 62.100 -0.010 0.000 1.031 132 T CB 1.989 70.853 68.868 -0.006 0.000 1.046 132 T HN 0.328 nan 8.240 nan 0.000 0.479 133 S N 1.286 116.980 115.700 -0.010 0.000 4.341 133 S HA 0.607 5.077 4.470 -0.001 0.000 0.220 133 S C 0.799 175.395 174.600 -0.006 0.000 1.133 133 S CA 0.177 58.373 58.200 -0.006 0.000 1.679 133 S CB 0.005 63.202 63.200 -0.006 0.000 1.237 133 S HN 0.919 nan 8.310 nan 0.000 0.744 134 G N 0.199 108.996 108.800 -0.006 0.000 3.316 134 G HA2 0.451 4.410 3.960 -0.001 0.000 0.255 134 G HA3 0.451 4.410 3.960 -0.001 0.000 0.255 134 G C 0.960 175.855 174.900 -0.007 0.000 0.880 134 G CA 0.344 45.441 45.100 -0.006 0.000 1.956 134 G HN 1.587 nan 8.290 nan 0.000 0.634 135 G N 0.406 109.202 108.800 -0.007 0.000 2.176 135 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.253 135 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.253 135 G C 0.664 175.557 174.900 -0.013 0.000 0.979 135 G CA 0.914 46.009 45.100 -0.007 0.000 0.641 135 G HN 1.574 nan 8.290 nan 0.000 0.530 136 T N -2.099 112.443 114.554 -0.020 0.000 2.950 136 T HA 0.904 5.253 4.350 -0.001 0.000 0.288 136 T C -0.204 174.472 174.700 -0.040 0.000 1.035 136 T CA 0.384 62.463 62.100 -0.035 0.000 1.028 136 T CB 2.407 71.249 68.868 -0.042 0.000 1.109 136 T HN 1.839 nan 8.240 nan 0.000 0.514 137 A N 0.862 123.643 122.820 -0.065 0.000 2.374 137 A HA 0.848 5.168 4.320 -0.001 0.000 0.305 137 A C -0.118 177.398 177.584 -0.113 0.000 1.053 137 A CA -0.809 51.187 52.037 -0.069 0.000 0.726 137 A CB 1.149 20.114 19.000 -0.057 0.000 1.229 137 A HN 1.459 nan 8.150 nan 0.000 0.431 138 A N 1.760 124.529 122.820 -0.085 0.000 2.309 138 A HA 0.795 5.114 4.320 -0.001 0.000 0.298 138 A C -0.337 177.185 177.584 -0.103 0.000 1.165 138 A CA -0.234 51.742 52.037 -0.101 0.000 0.821 138 A CB 0.145 19.122 19.000 -0.037 0.000 1.102 138 A HN 2.061 nan 8.150 nan 0.000 0.500 139 L N -0.298 120.828 121.223 -0.163 0.000 2.502 139 L HA 1.087 5.427 4.340 -0.001 0.000 0.253 139 L C -0.007 176.811 176.870 -0.086 0.000 1.070 139 L CA 0.128 54.905 54.840 -0.106 0.000 0.871 139 L CB 1.366 43.335 42.059 -0.151 0.000 1.487 139 L HN 1.456 nan 8.230 nan 0.000 0.408 140 G N -1.417 107.467 108.800 0.140 0.000 2.335 140 G HA2 0.509 4.469 3.960 -0.001 0.000 0.291 140 G HA3 0.509 4.469 3.960 -0.001 0.000 0.291 140 G C -1.991 173.217 174.900 0.512 0.000 1.261 140 G CA -0.088 45.276 45.100 0.440 0.000 0.871 140 G HN 0.859 nan 8.290 nan 0.000 0.491 141 c N -0.639 118.230 118.600 0.447 0.000 2.626 141 c HA 0.749 5.319 4.570 -0.001 0.000 0.310 141 c C -0.551 173.648 174.090 0.182 0.000 1.191 141 c CA -0.544 55.918 56.329 0.221 0.000 1.517 141 c CB 0.959 43.482 42.510 0.021 0.000 2.102 141 c HN 0.802 nan 8.230 nan 0.000 0.479 142 L N 3.825 125.149 121.223 0.168 0.000 2.265 142 L HA 0.675 5.015 4.340 -0.001 0.000 0.289 142 L C -0.597 176.342 176.870 0.114 0.000 1.033 142 L CA 0.172 55.120 54.840 0.179 0.000 0.814 142 L CB 1.157 43.367 42.059 0.252 0.000 1.203 142 L HN 0.529 nan 8.230 nan 0.000 0.423 143 V N 5.685 125.662 119.914 0.104 0.000 2.294 143 V HA 0.467 4.587 4.120 -0.001 0.000 0.272 143 V C -0.179 176.038 176.094 0.205 0.000 1.027 143 V CA -0.625 61.702 62.300 0.046 0.000 0.823 143 V CB 0.597 32.396 31.823 -0.041 0.000 1.030 143 V HN 0.836 nan 8.190 nan 0.000 0.457 144 K N 1.978 122.483 120.400 0.175 0.000 2.340 144 K HA 0.784 5.103 4.320 -0.001 0.000 0.244 144 K C -0.776 175.955 176.600 0.218 0.000 0.973 144 K CA -0.757 55.675 56.287 0.242 0.000 0.828 144 K CB 1.572 34.211 32.500 0.231 0.000 1.226 144 K HN 0.220 nan 8.250 nan 0.000 0.437 145 D N 0.615 121.108 120.400 0.155 0.000 2.872 145 D HA -0.171 4.468 4.640 -0.001 0.000 0.248 145 D C -1.466 174.921 176.300 0.146 0.000 1.104 145 D CA 1.383 55.440 54.000 0.096 0.000 0.784 145 D CB -1.408 39.453 40.800 0.101 0.000 1.036 145 D HN 0.632 nan 8.370 nan 0.000 0.426 146 Y N -1.531 118.803 120.300 0.057 0.000 2.576 146 Y HA 0.805 5.355 4.550 -0.001 0.000 0.346 146 Y C -1.230 174.799 175.900 0.215 0.000 1.018 146 Y CA -1.761 56.328 58.100 -0.017 0.000 1.050 146 Y CB 1.638 39.891 38.460 -0.345 0.000 1.280 146 Y HN -0.022 nan 8.280 nan 0.000 0.474 147 F N 4.299 124.382 119.950 0.223 0.000 2.615 147 F HA 0.738 5.264 4.527 -0.001 0.000 0.312 147 F C -3.064 173.002 175.800 0.444 0.000 1.119 147 F CA -2.127 56.059 58.000 0.309 0.000 0.979 147 F CB 2.649 41.752 39.000 0.172 0.000 1.266 147 F HN 0.441 nan 8.300 nan 0.000 0.444 148 P HA 0.306 nan 4.420 nan 0.000 0.314 148 P C -1.153 176.096 177.300 -0.085 0.000 1.306 148 P CA -0.351 62.272 63.100 -0.796 0.000 0.782 148 P CB 1.554 32.693 31.700 -0.935 0.000 1.337 149 E N 0.135 120.158 120.200 -0.296 0.000 2.371 149 E HA 0.284 4.633 4.350 -0.001 0.000 0.257 149 E C -1.827 174.732 176.600 -0.069 0.000 1.134 149 E CA -1.333 54.969 56.400 -0.164 0.000 0.919 149 E CB 0.021 29.488 29.700 -0.389 0.000 1.025 149 E HN 0.437 nan 8.360 nan 0.000 0.438 150 P HA 0.292 nan 4.420 nan 0.000 0.290 150 P C -1.322 176.003 177.300 0.041 0.000 1.302 150 P CA -0.583 62.521 63.100 0.007 0.000 0.893 150 P CB 1.550 33.235 31.700 -0.026 0.000 1.272 151 V N 0.457 120.337 119.914 -0.056 0.000 2.577 151 V HA 0.437 4.557 4.120 -0.001 0.000 0.303 151 V C -0.343 175.682 176.094 -0.115 0.000 1.042 151 V CA -0.391 61.811 62.300 -0.163 0.000 0.872 151 V CB 1.580 33.050 31.823 -0.588 0.000 0.998 151 V HN 0.830 nan 8.190 nan 0.000 0.423 152 T N 4.080 118.581 114.554 -0.088 0.000 2.845 152 T HA 0.758 5.108 4.350 -0.001 0.000 0.288 152 T C -0.596 174.048 174.700 -0.095 0.000 0.980 152 T CA -0.589 61.471 62.100 -0.067 0.000 1.071 152 T CB 1.459 70.299 68.868 -0.047 0.000 0.941 152 T HN 0.576 nan 8.240 nan 0.000 0.487 153 V N 3.338 123.205 119.914 -0.079 0.000 2.531 153 V HA 0.700 4.820 4.120 -0.001 0.000 0.301 153 V C 0.018 176.049 176.094 -0.104 0.000 1.034 153 V CA -0.786 61.437 62.300 -0.128 0.000 0.865 153 V CB 1.733 33.492 31.823 -0.106 0.000 0.995 153 V HN 1.272 nan 8.190 nan 0.000 0.424 154 S N 2.872 118.467 115.700 -0.176 0.000 2.599 154 S HA 0.817 5.286 4.470 -0.001 0.000 0.294 154 S C -1.628 172.843 174.600 -0.214 0.000 1.094 154 S CA -0.799 57.350 58.200 -0.084 0.000 0.931 154 S CB 1.846 65.026 63.200 -0.034 0.000 1.093 154 S HN 0.520 nan 8.310 nan 0.000 0.488 155 W N 1.006 122.320 121.300 0.023 0.000 2.587 155 W HA 0.527 5.187 4.660 -0.001 0.000 0.324 155 W C -0.095 176.453 176.519 0.049 0.000 1.040 155 W CA -0.229 57.143 57.345 0.046 0.000 1.222 155 W CB 0.925 30.420 29.460 0.058 0.000 1.381 155 W HN 0.836 nan 8.180 nan 0.000 0.483 156 N N 1.998 120.857 118.700 0.265 0.000 2.714 156 N HA -0.243 4.496 4.740 -0.001 0.000 0.252 156 N C 0.188 175.754 175.510 0.095 0.000 1.014 156 N CA 1.675 54.824 53.050 0.165 0.000 0.735 156 N CB -1.672 36.928 38.487 0.189 0.000 0.924 156 N HN 0.534 nan 8.380 nan 0.000 0.540 157 S N -2.861 112.871 115.700 0.053 0.000 3.521 157 S HA -0.158 4.312 4.470 -0.001 0.000 0.328 157 S C 1.336 175.960 174.600 0.041 0.000 1.165 157 S CA 1.824 60.040 58.200 0.027 0.000 0.941 157 S CB -1.527 61.684 63.200 0.017 0.000 0.951 157 S HN 1.655 nan 8.310 nan 0.000 0.539 158 G N -0.563 108.280 108.800 0.071 0.000 2.175 158 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.244 158 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.244 158 G C 0.743 175.688 174.900 0.076 0.000 0.982 158 G CA 0.808 45.951 45.100 0.072 0.000 0.641 158 G HN 1.692 nan 8.290 nan 0.000 0.527 159 A N -0.627 122.243 122.820 0.083 0.000 2.167 159 A HA 0.612 4.931 4.320 -0.001 0.000 0.214 159 A C 1.108 178.745 177.584 0.088 0.000 1.151 159 A CA 1.133 53.212 52.037 0.071 0.000 0.735 159 A CB 0.146 19.182 19.000 0.059 0.000 0.802 159 A HN 0.971 nan 8.150 nan 0.000 0.467 160 L N 1.075 122.378 121.223 0.135 0.000 2.318 160 L HA 0.316 4.656 4.340 -0.001 0.000 0.277 160 L C 0.858 177.794 176.870 0.110 0.000 1.008 160 L CA 0.224 55.141 54.840 0.128 0.000 0.846 160 L CB 1.640 43.819 42.059 0.201 0.000 1.220 160 L HN 0.430 nan 8.230 nan 0.000 0.423 161 T N -2.177 112.402 114.554 0.042 0.000 2.989 161 T HA 0.143 4.492 4.350 -0.001 0.000 0.250 161 T C 0.843 175.512 174.700 -0.052 0.000 0.981 161 T CA -0.126 61.984 62.100 0.018 0.000 0.980 161 T CB 0.223 69.105 68.868 0.023 0.000 1.133 161 T HN 0.381 nan 8.240 nan 0.000 0.489 162 S N 1.272 116.935 115.700 -0.061 0.000 2.560 162 S HA 0.458 4.928 4.470 -0.001 0.000 0.284 162 S C 1.564 176.063 174.600 -0.169 0.000 1.327 162 S CA 0.441 58.583 58.200 -0.097 0.000 1.055 162 S CB 0.223 63.382 63.200 -0.067 0.000 0.868 162 S HN 1.096 nan 8.310 nan 0.000 0.506 163 G N 1.393 110.062 108.800 -0.219 0.000 2.166 163 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.260 163 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.260 163 G C 0.093 174.726 174.900 -0.444 0.000 0.986 163 G CA 0.207 45.120 45.100 -0.312 0.000 0.683 163 G HN 0.687 nan 8.290 nan 0.000 0.527 164 V N 1.939 121.618 119.914 -0.392 0.000 2.465 164 V HA 0.536 4.655 4.120 -0.001 0.000 0.279 164 V C 0.072 175.937 176.094 -0.381 0.000 1.045 164 V CA -0.660 61.445 62.300 -0.325 0.000 0.938 164 V CB 1.468 33.222 31.823 -0.115 0.000 0.986 164 V HN 0.350 nan 8.190 nan 0.000 0.467 165 H N 2.225 121.250 119.070 -0.076 0.000 2.800 165 H HA 0.380 4.935 4.556 -0.001 0.000 0.322 165 H C -0.438 174.793 175.328 -0.162 0.000 0.979 165 H CA -0.449 55.461 56.048 -0.230 0.000 1.277 165 H CB 1.816 31.337 29.762 -0.401 0.000 1.484 165 H HN 0.528 nan 8.280 nan 0.000 0.512 166 T N 5.296 119.842 114.554 -0.012 0.000 2.801 166 T HA 0.277 4.626 4.350 -0.001 0.000 0.306 166 T C 0.457 175.151 174.700 -0.010 0.000 1.020 166 T CA -0.475 61.688 62.100 0.104 0.000 0.948 166 T CB -0.140 68.800 68.868 0.121 0.000 0.962 166 T HN 0.181 nan 8.240 nan 0.000 0.465 167 F N 3.627 123.650 119.950 0.121 0.000 2.450 167 F HA 0.330 4.856 4.527 -0.001 0.000 0.339 167 F C -1.520 174.330 175.800 0.083 0.000 1.146 167 F CA -2.105 55.948 58.000 0.088 0.000 1.267 167 F CB -0.080 38.968 39.000 0.080 0.000 1.178 167 F HN 0.334 nan 8.300 nan 0.000 0.585 168 P HA 0.144 nan 4.420 nan 0.000 0.269 168 P C -0.948 176.470 177.300 0.197 0.000 1.209 168 P CA -0.236 62.961 63.100 0.162 0.000 0.776 168 P CB 0.515 32.293 31.700 0.129 0.000 0.876 169 A N 2.528 125.448 122.820 0.167 0.000 2.386 169 A HA 0.457 4.777 4.320 -0.001 0.000 0.248 169 A C 0.191 177.901 177.584 0.211 0.000 1.082 169 A CA -0.225 51.933 52.037 0.201 0.000 0.789 169 A CB -0.095 19.002 19.000 0.161 0.000 1.025 169 A HN 0.458 nan 8.150 nan 0.000 0.490 170 V N 0.228 120.266 119.914 0.207 0.000 2.769 170 V HA 0.689 4.809 4.120 -0.001 0.000 0.312 170 V C -0.128 176.051 176.094 0.142 0.000 1.058 170 V CA -0.999 61.396 62.300 0.158 0.000 0.952 170 V CB 1.440 33.315 31.823 0.086 0.000 1.019 170 V HN 0.781 nan 8.190 nan 0.000 0.445 171 L N 2.738 123.985 121.223 0.041 0.000 2.264 171 L HA 0.474 4.813 4.340 -0.001 0.000 0.289 171 L C 0.285 177.078 176.870 -0.128 0.000 1.044 171 L CA -0.170 54.569 54.840 -0.167 0.000 0.807 171 L CB 1.381 43.339 42.059 -0.168 0.000 1.192 171 L HN 0.837 nan 8.230 nan 0.000 0.425 172 Q N 1.066 120.768 119.800 -0.165 0.000 2.260 172 Q HA 0.125 4.465 4.340 -0.001 0.000 0.238 172 Q C 1.237 177.172 176.000 -0.108 0.000 0.948 172 Q CA -0.148 55.594 55.803 -0.101 0.000 0.895 172 Q CB 1.475 30.164 28.738 -0.082 0.000 1.218 172 Q HN 0.790 nan 8.270 nan 0.000 0.470 173 S N -0.167 115.489 115.700 -0.072 0.000 2.420 173 S HA -0.224 4.246 4.470 -0.001 0.000 0.237 173 S C 1.782 176.334 174.600 -0.080 0.000 1.023 173 S CA 1.495 59.654 58.200 -0.067 0.000 0.991 173 S CB -0.423 62.750 63.200 -0.046 0.000 0.792 173 S HN 0.712 nan 8.310 nan 0.000 0.488 174 S N 0.827 116.476 115.700 -0.084 0.000 2.515 174 S HA 0.337 4.806 4.470 -0.001 0.000 0.231 174 S C 1.713 176.234 174.600 -0.132 0.000 0.987 174 S CA 0.669 58.815 58.200 -0.090 0.000 0.936 174 S CB -0.768 62.390 63.200 -0.071 0.000 0.766 174 S HN 1.454 nan 8.310 nan 0.000 0.528 175 G N 0.353 109.053 108.800 -0.167 0.000 2.175 175 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.244 175 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.244 175 G C -0.077 174.657 174.900 -0.276 0.000 0.982 175 G CA 0.170 45.134 45.100 -0.227 0.000 0.641 175 G HN 0.531 nan 8.290 nan 0.000 0.527 176 L N -0.157 120.932 121.223 -0.223 0.000 2.399 176 L HA 0.708 5.048 4.340 -0.001 0.000 0.265 176 L C 0.591 177.256 176.870 -0.342 0.000 1.089 176 L CA -1.395 53.339 54.840 -0.178 0.000 0.802 176 L CB 0.690 42.706 42.059 -0.070 0.000 1.180 176 L HN 0.072 nan 8.230 nan 0.000 0.454 177 Y N -0.279 119.819 120.300 -0.337 0.000 2.403 177 Y HA 0.499 5.049 4.550 -0.001 0.000 0.323 177 Y C 0.316 175.885 175.900 -0.551 0.000 1.226 177 Y CA -0.309 57.463 58.100 -0.548 0.000 1.235 177 Y CB 1.946 39.839 38.460 -0.944 0.000 1.248 177 Y HN 0.445 nan 8.280 nan 0.000 0.489 178 S N 1.584 117.266 115.700 -0.031 0.000 2.541 178 S HA 0.771 5.241 4.470 -0.001 0.000 0.271 178 S C -1.874 172.881 174.600 0.257 0.000 1.133 178 S CA -0.722 57.578 58.200 0.166 0.000 0.876 178 S CB 1.744 65.014 63.200 0.117 0.000 1.105 178 S HN 0.524 nan 8.310 nan 0.000 0.470 179 L N -0.003 121.410 121.223 0.316 0.000 2.540 179 L HA 0.996 5.336 4.340 -0.001 0.000 0.256 179 L C -0.709 176.292 176.870 0.219 0.000 1.001 179 L CA -0.653 54.345 54.840 0.263 0.000 0.843 179 L CB 1.491 43.728 42.059 0.297 0.000 1.436 179 L HN 0.620 nan 8.230 nan 0.000 0.410 180 S N 0.019 115.859 115.700 0.232 0.000 2.536 180 S HA 0.882 5.352 4.470 -0.001 0.000 0.298 180 S C -0.553 174.281 174.600 0.392 0.000 1.083 180 S CA -0.390 57.953 58.200 0.237 0.000 0.995 180 S CB 1.590 64.857 63.200 0.112 0.000 1.058 180 S HN 1.123 nan 8.310 nan 0.000 0.488 181 S N 1.290 117.214 115.700 0.374 0.000 2.647 181 S HA 0.682 5.152 4.470 -0.001 0.000 0.300 181 S C -0.532 174.384 174.600 0.526 0.000 1.129 181 S CA -0.489 57.987 58.200 0.460 0.000 1.029 181 S CB 0.305 63.746 63.200 0.401 0.000 1.007 181 S HN 1.501 nan 8.310 nan 0.000 0.484 182 V N 2.530 122.698 119.914 0.424 0.000 3.113 182 V HA 1.026 5.146 4.120 -0.001 0.000 0.316 182 V C -0.589 175.453 176.094 -0.086 0.000 1.125 182 V CA -0.716 61.710 62.300 0.209 0.000 1.026 182 V CB 1.556 33.535 31.823 0.260 0.000 1.080 182 V HN 0.777 nan 8.190 nan 0.000 0.444 183 V N 1.538 121.255 119.914 -0.328 0.000 2.969 183 V HA 0.748 4.867 4.120 -0.001 0.000 0.304 183 V C -0.316 175.544 176.094 -0.391 0.000 1.192 183 V CA 0.482 62.490 62.300 -0.486 0.000 0.962 183 V CB 2.653 33.931 31.823 -0.909 0.000 1.045 183 V HN 1.483 nan 8.190 nan 0.000 0.428 184 T N 3.663 118.036 114.554 -0.302 0.000 2.767 184 T HA 0.782 5.132 4.350 -0.001 0.000 0.284 184 T C -0.290 174.254 174.700 -0.260 0.000 0.973 184 T CA -0.154 61.809 62.100 -0.229 0.000 0.996 184 T CB 1.194 69.982 68.868 -0.132 0.000 0.927 184 T HN 1.535 nan 8.240 nan 0.000 0.456 185 V N -0.267 119.484 119.914 -0.271 0.000 3.155 185 V HA 0.861 4.981 4.120 -0.001 0.000 0.313 185 V C -3.154 172.875 176.094 -0.108 0.000 1.162 185 V CA -3.392 58.769 62.300 -0.231 0.000 1.048 185 V CB 1.430 32.984 31.823 -0.450 0.000 1.092 185 V HN 0.606 nan 8.190 nan 0.000 0.447 186 P HA 0.345 nan 4.420 nan 0.000 0.271 186 P C 0.447 177.751 177.300 0.006 0.000 1.216 186 P CA 0.135 63.232 63.100 -0.005 0.000 0.771 186 P CB 1.092 32.806 31.700 0.023 0.000 0.864 187 S N 1.085 116.785 115.700 -0.000 0.000 2.428 187 S HA -0.119 4.350 4.470 -0.001 0.000 0.230 187 S C 1.846 176.460 174.600 0.023 0.000 1.014 187 S CA 1.410 59.615 58.200 0.008 0.000 0.957 187 S CB -0.667 62.533 63.200 0.001 0.000 0.784 187 S HN 0.655 nan 8.310 nan 0.000 0.499 188 S N 2.084 117.797 115.700 0.021 0.000 2.423 188 S HA -0.058 4.411 4.470 -0.001 0.000 0.231 188 S C 1.536 176.155 174.600 0.032 0.000 1.014 188 S CA 1.093 59.307 58.200 0.023 0.000 0.965 188 S CB -0.407 62.803 63.200 0.017 0.000 0.785 188 S HN 0.525 nan 8.310 nan 0.000 0.495 189 S N 0.144 115.873 115.700 0.049 0.000 2.575 189 S HA 0.391 4.861 4.470 -0.001 0.000 0.237 189 S C 1.048 175.699 174.600 0.085 0.000 0.975 189 S CA -0.489 57.745 58.200 0.056 0.000 0.960 189 S CB -0.114 63.119 63.200 0.056 0.000 0.822 189 S HN 0.228 nan 8.310 nan 0.000 0.472 190 L N 2.298 123.579 121.223 0.096 0.000 2.187 190 L HA 0.134 4.473 4.340 -0.001 0.000 0.213 190 L C 2.335 179.256 176.870 0.084 0.000 1.100 190 L CA 1.710 56.627 54.840 0.128 0.000 0.765 190 L CB -1.071 41.042 42.059 0.091 0.000 0.904 190 L HN 0.595 nan 8.230 nan 0.000 0.437 191 G N -2.802 106.028 108.800 0.050 0.000 2.880 191 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.209 191 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.209 191 G C 1.362 176.269 174.900 0.011 0.000 1.157 191 G CA 0.931 46.049 45.100 0.030 0.000 0.779 191 G HN 0.460 nan 8.290 nan 0.000 0.539 192 T N -3.808 110.747 114.554 0.002 0.000 2.954 192 T HA 0.255 4.604 4.350 -0.001 0.000 0.252 192 T C 0.691 175.351 174.700 -0.066 0.000 0.983 192 T CA -0.224 61.863 62.100 -0.022 0.000 0.941 192 T CB 0.497 69.357 68.868 -0.013 0.000 1.141 192 T HN -0.004 nan 8.240 nan 0.000 0.500 193 Q N 1.780 121.517 119.800 -0.105 0.000 2.214 193 Q HA 0.596 4.936 4.340 -0.001 0.000 0.251 193 Q C -0.813 174.928 176.000 -0.431 0.000 0.936 193 Q CA -0.103 55.531 55.803 -0.281 0.000 0.894 193 Q CB 1.608 30.133 28.738 -0.354 0.000 1.252 193 Q HN 0.185 nan 8.270 nan 0.000 0.448 194 T N 2.077 116.336 114.554 -0.493 0.000 2.797 194 T HA 0.553 4.903 4.350 -0.001 0.000 0.279 194 T C -1.028 173.369 174.700 -0.503 0.000 0.991 194 T CA -0.345 61.540 62.100 -0.359 0.000 0.979 194 T CB 0.294 69.078 68.868 -0.140 0.000 0.943 194 T HN 0.222 nan 8.240 nan 0.000 0.444 195 Y N 2.738 123.114 120.300 0.127 0.000 2.326 195 Y HA 0.607 5.157 4.550 -0.001 0.000 0.331 195 Y C 0.034 176.124 175.900 0.317 0.000 0.962 195 Y CA -1.156 57.086 58.100 0.236 0.000 1.167 195 Y CB 0.832 39.406 38.460 0.189 0.000 1.148 195 Y HN 0.442 nan 8.280 nan 0.000 0.463 196 I N 3.850 124.676 120.570 0.426 0.000 2.498 196 I HA 0.401 4.571 4.170 -0.001 0.000 0.290 196 I C -0.552 175.515 176.117 -0.083 0.000 1.032 196 I CA -0.986 60.417 61.300 0.172 0.000 1.073 196 I CB 1.460 39.497 38.000 0.062 0.000 1.251 196 I HN 0.646 nan 8.210 nan 0.000 0.426 197 c N 2.807 121.102 118.600 -0.508 0.000 2.330 197 c HA 0.577 5.146 4.570 -0.001 0.000 0.344 197 c C -0.159 173.637 174.090 -0.491 0.000 1.273 197 c CA -0.832 54.877 56.329 -1.033 0.000 1.879 197 c CB -0.574 41.082 42.510 -1.423 0.000 2.376 197 c HN 0.798 nan 8.230 nan 0.000 0.534 198 N N 2.097 120.553 118.700 -0.406 0.000 2.457 198 N HA 0.561 5.300 4.740 -0.001 0.000 0.250 198 N C -0.906 174.467 175.510 -0.228 0.000 0.982 198 N CA -0.446 52.465 53.050 -0.233 0.000 0.941 198 N CB 1.641 40.039 38.487 -0.148 0.000 1.120 198 N HN 0.645 nan 8.380 nan 0.000 0.505 199 V N 2.147 121.943 119.914 -0.196 0.000 2.435 199 V HA 0.439 4.558 4.120 -0.001 0.000 0.290 199 V C -0.258 175.760 176.094 -0.127 0.000 1.030 199 V CA -0.786 61.407 62.300 -0.179 0.000 0.881 199 V CB 1.506 33.210 31.823 -0.199 0.000 0.983 199 V HN 0.714 nan 8.190 nan 0.000 0.445 200 N N 2.608 121.242 118.700 -0.109 0.000 2.352 200 N HA 0.311 5.051 4.740 -0.001 0.000 0.291 200 N C -1.452 174.040 175.510 -0.031 0.000 1.040 200 N CA -0.418 52.593 53.050 -0.066 0.000 0.864 200 N CB 1.735 40.185 38.487 -0.061 0.000 1.440 200 N HN 0.924 nan 8.380 nan 0.000 0.483 201 H N 4.351 123.343 119.070 -0.130 0.000 2.866 201 H HA 0.189 4.744 4.556 -0.001 0.000 0.287 201 H C 0.355 175.643 175.328 -0.067 0.000 1.106 201 H CA -0.477 55.496 56.048 -0.125 0.000 1.396 201 H CB 0.893 30.570 29.762 -0.143 0.000 1.469 201 H HN 0.446 nan 8.280 nan 0.000 0.500 202 K N 3.192 123.445 120.400 -0.245 0.000 2.044 202 K HA -0.085 4.235 4.320 -0.001 0.000 0.210 202 K C -0.985 175.458 176.600 -0.261 0.000 1.049 202 K CA 1.039 57.202 56.287 -0.207 0.000 0.927 202 K CB -1.053 31.360 32.500 -0.144 0.000 0.713 202 K HN 0.532 nan 8.250 nan 0.000 0.443 203 P HA -0.101 nan 4.420 nan 0.000 0.218 203 P C 1.002 178.210 177.300 -0.154 0.000 1.148 203 P CA 1.513 64.440 63.100 -0.288 0.000 0.822 203 P CB 0.022 31.522 31.700 -0.333 0.000 0.784 204 S N -3.121 112.490 115.700 -0.148 0.000 2.554 204 S HA 0.135 4.604 4.470 -0.001 0.000 0.226 204 S C 0.543 175.166 174.600 0.038 0.000 0.980 204 S CA -0.383 57.858 58.200 0.068 0.000 0.939 204 S CB -0.879 62.496 63.200 0.291 0.000 0.832 204 S HN -0.004 nan 8.310 nan 0.000 0.486 205 N N 1.040 119.728 118.700 -0.020 0.000 2.747 205 N HA -0.121 4.619 4.740 -0.001 0.000 0.249 205 N C -0.905 174.607 175.510 0.003 0.000 1.107 205 N CA 1.262 54.303 53.050 -0.014 0.000 0.707 205 N CB -2.184 36.299 38.487 -0.005 0.000 1.054 205 N HN 0.502 nan 8.380 nan 0.000 0.555 206 T N 1.157 115.727 114.554 0.026 0.000 2.794 206 T HA 0.331 4.680 4.350 -0.001 0.000 0.296 206 T C 0.742 175.436 174.700 -0.011 0.000 0.949 206 T CA -0.065 62.050 62.100 0.024 0.000 1.101 206 T CB 1.704 70.610 68.868 0.064 0.000 0.905 206 T HN 0.184 nan 8.240 nan 0.000 0.516 207 K N 3.379 123.761 120.400 -0.029 0.000 2.690 207 K HA 0.545 4.864 4.320 -0.001 0.000 0.243 207 K C -1.709 174.858 176.600 -0.055 0.000 0.982 207 K CA -0.493 55.767 56.287 -0.045 0.000 0.955 207 K CB 0.915 33.393 32.500 -0.037 0.000 1.185 207 K HN 0.374 nan 8.250 nan 0.000 0.467 208 V N 2.723 122.590 119.914 -0.079 0.000 2.769 208 V HA 0.478 4.598 4.120 -0.001 0.000 0.312 208 V C -1.010 175.022 176.094 -0.104 0.000 1.061 208 V CA -0.780 61.467 62.300 -0.088 0.000 0.931 208 V CB 2.125 33.883 31.823 -0.108 0.000 1.010 208 V HN 0.752 nan 8.190 nan 0.000 0.433 209 D N 3.088 123.435 120.400 -0.087 0.000 2.473 209 D HA 0.334 4.973 4.640 -0.001 0.000 0.253 209 D C -0.735 175.522 176.300 -0.072 0.000 1.233 209 D CA -0.540 53.406 54.000 -0.089 0.000 0.908 209 D CB 2.201 42.965 40.800 -0.059 0.000 1.170 209 D HN 0.370 nan 8.370 nan 0.000 0.558 210 K N 1.987 122.331 120.400 -0.094 0.000 2.367 210 K HA 0.202 4.522 4.320 -0.001 0.000 0.263 210 K C -0.414 176.187 176.600 0.001 0.000 1.000 210 K CA -0.721 55.538 56.287 -0.048 0.000 0.891 210 K CB 1.070 33.533 32.500 -0.062 0.000 1.117 210 K HN 0.059 nan 8.250 nan 0.000 0.443 211 K N 3.653 124.079 120.400 0.043 0.000 2.339 211 K HA 0.197 4.517 4.320 -0.001 0.000 0.286 211 K C -0.971 175.713 176.600 0.139 0.000 1.050 211 K CA -0.505 55.840 56.287 0.097 0.000 0.956 211 K CB 0.622 33.165 32.500 0.071 0.000 0.990 211 K HN 0.378 nan 8.250 nan 0.000 0.475 212 V N 5.003 125.053 119.914 0.228 0.000 2.370 212 V HA 0.262 4.381 4.120 -0.001 0.000 0.279 212 V C -0.382 175.839 176.094 0.211 0.000 1.029 212 V CA -0.583 61.860 62.300 0.238 0.000 0.870 212 V CB 1.099 33.129 31.823 0.345 0.000 0.984 212 V HN 0.842 nan 8.190 nan 0.000 0.451 213 E N 5.096 125.386 120.200 0.150 0.000 2.256 213 E HA 0.475 4.825 4.350 -0.001 0.000 0.267 213 E C -2.680 173.980 176.600 0.099 0.000 0.892 213 E CA -2.168 54.306 56.400 0.124 0.000 0.775 213 E CB 2.145 31.901 29.700 0.093 0.000 1.207 213 E HN 0.434 nan 8.360 nan 0.000 0.420 214 P HA -0.108 nan 4.420 nan 0.000 0.266 214 P C -0.788 176.544 177.300 0.053 0.000 1.186 214 P CA 0.118 63.256 63.100 0.064 0.000 0.767 214 P CB 0.405 32.139 31.700 0.057 0.000 0.820 215 K N 2.410 122.835 120.400 0.043 0.000 2.378 215 K HA 0.318 4.638 4.320 -0.001 0.000 0.288 215 K C -0.131 176.487 176.600 0.030 0.000 1.057 215 K CA 0.245 56.553 56.287 0.036 0.000 0.971 215 K CB -0.323 32.194 32.500 0.029 0.000 0.975 215 K HN 0.540 nan 8.250 nan 0.000 0.475 216 S N 0.000 115.718 115.700 0.029 0.000 2.498 216 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 216 S CA 0.000 58.215 58.200 0.024 0.000 1.107 216 S CB 0.000 63.216 63.200 0.026 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517