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 2oqt_1_C DATA FIRST_RESID 0 DATA SEQUENCE AXNLKQALID NNSIRLGLSA DTWQEAVRLA VQPLIDSKAV TSAYYDAIIA DATA SEQUENCE STEKYGPYYV LXPGXAXPHA EAGLGVNRNA FALITLTKPV TFSDGKEVSV DATA SEQUENCE LLTLAATDPS IHTTVAIPQI VALFELDNAI ERLVACQSPK EVLEXVEESK DATA SEQUENCE DSPY 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.617 177.584 0.055 0.000 1.274 0 A CA 0.000 52.059 52.037 0.037 0.000 0.836 0 A CB 0.000 19.026 19.000 0.043 0.000 0.831 3 L N 5.228 126.410 121.223 -0.067 0.000 1.989 3 L HA -0.001 4.329 4.340 -0.017 0.000 0.211 3 L C 2.413 179.210 176.870 -0.122 0.000 1.071 3 L CA 2.209 56.872 54.840 -0.296 0.000 0.749 3 L CB -0.611 41.179 42.059 -0.449 0.000 0.890 3 L HN 0.793 nan 8.230 nan 0.000 0.431 4 K N -1.229 119.125 120.400 -0.078 0.000 2.026 4 K HA -0.261 4.049 4.320 -0.017 0.000 0.208 4 K C 2.267 178.864 176.600 -0.005 0.000 1.048 4 K CA 1.696 57.956 56.287 -0.045 0.000 0.929 4 K CB -0.187 32.290 32.500 -0.039 0.000 0.713 4 K HN 0.348 nan 8.250 nan 0.000 0.439 5 Q N 0.450 120.258 119.800 0.013 0.000 2.119 5 Q HA -0.008 4.322 4.340 -0.017 0.000 0.201 5 Q C 1.751 177.782 176.000 0.052 0.000 0.972 5 Q CA 1.771 57.591 55.803 0.028 0.000 0.847 5 Q CB -0.321 28.435 28.738 0.030 0.000 0.903 5 Q HN 0.430 nan 8.270 nan 0.000 0.433 6 A N 0.105 122.982 122.820 0.094 0.000 1.908 6 A HA -0.164 4.146 4.320 -0.017 0.000 0.218 6 A C 2.068 179.723 177.584 0.118 0.000 1.181 6 A CA 1.510 53.636 52.037 0.148 0.000 0.627 6 A CB -0.784 18.421 19.000 0.341 0.000 0.818 6 A HN 0.444 nan 8.150 nan 0.000 0.445 7 L N -0.732 120.546 121.223 0.091 0.000 2.027 7 L HA -0.174 4.155 4.340 -0.017 0.000 0.206 7 L C 2.510 179.405 176.870 0.042 0.000 1.074 7 L CA 1.262 56.140 54.840 0.064 0.000 0.745 7 L CB -0.605 41.472 42.059 0.031 0.000 0.898 7 L HN 0.374 nan 8.230 nan 0.000 0.433 8 I N 0.132 120.719 120.570 0.029 0.000 2.099 8 I HA -0.321 3.839 4.170 -0.017 0.000 0.239 8 I C 2.120 178.251 176.117 0.023 0.000 1.066 8 I CA 1.484 62.797 61.300 0.021 0.000 1.324 8 I CB -0.496 37.512 38.000 0.013 0.000 1.037 8 I HN 0.256 nan 8.210 nan 0.000 0.401 9 D N 0.603 121.019 120.400 0.028 0.000 2.221 9 D HA -0.148 4.482 4.640 -0.017 0.000 0.204 9 D C 1.677 177.989 176.300 0.021 0.000 0.982 9 D CA 1.136 55.149 54.000 0.022 0.000 0.857 9 D CB -0.380 40.434 40.800 0.022 0.000 0.934 9 D HN 0.413 nan 8.370 nan 0.000 0.475 10 N N -0.141 118.577 118.700 0.030 0.000 2.282 10 N HA -0.015 4.715 4.740 -0.017 0.000 0.185 10 N C -0.240 175.287 175.510 0.029 0.000 1.099 10 N CA -0.009 53.058 53.050 0.028 0.000 0.878 10 N CB 0.424 38.934 38.487 0.037 0.000 0.993 10 N HN 0.082 nan 8.380 nan 0.000 0.481 11 N N 0.544 119.262 118.700 0.030 0.000 2.756 11 N HA -0.152 4.578 4.740 -0.017 0.000 0.248 11 N C -0.858 174.671 175.510 0.032 0.000 1.062 11 N CA 0.580 53.645 53.050 0.025 0.000 0.696 11 N CB -0.808 37.690 38.487 0.018 0.000 0.946 11 N HN 0.179 nan 8.380 nan 0.000 0.548 12 S N -0.842 114.884 115.700 0.044 0.000 2.525 12 S HA 0.419 4.879 4.470 -0.017 0.000 0.242 12 S C 0.043 174.679 174.600 0.060 0.000 1.164 12 S CA -0.645 57.587 58.200 0.055 0.000 1.154 12 S CB 0.206 63.449 63.200 0.072 0.000 0.875 12 S HN 0.304 nan 8.310 nan 0.000 0.482 13 I N 2.370 122.967 120.570 0.045 0.000 2.406 13 I HA 0.552 4.711 4.170 -0.017 0.000 0.290 13 I C -0.279 175.859 176.117 0.035 0.000 0.999 13 I CA -0.740 60.585 61.300 0.041 0.000 1.124 13 I CB 1.338 39.355 38.000 0.028 0.000 1.289 13 I HN 0.095 nan 8.210 nan 0.000 0.441 14 R N 7.149 127.673 120.500 0.040 0.000 2.574 14 R HA 0.677 5.007 4.340 -0.017 0.000 0.288 14 R C -1.349 174.973 176.300 0.036 0.000 1.004 14 R CA -0.849 55.272 56.100 0.034 0.000 0.895 14 R CB 2.572 32.893 30.300 0.034 0.000 1.191 14 R HN 0.548 nan 8.270 nan 0.000 0.444 15 L N 0.263 121.503 121.223 0.029 0.000 2.346 15 L HA 0.548 4.878 4.340 -0.017 0.000 0.274 15 L C 0.987 177.872 176.870 0.027 0.000 1.007 15 L CA -0.580 54.277 54.840 0.029 0.000 0.818 15 L CB 2.033 44.105 42.059 0.021 0.000 1.284 15 L HN 0.917 nan 8.230 nan 0.000 0.424 16 G N 2.376 111.194 108.800 0.030 0.000 2.182 16 G HA2 -0.207 3.743 3.960 -0.017 0.000 0.248 16 G HA3 -0.207 3.743 3.960 -0.017 0.000 0.248 16 G C -0.160 174.755 174.900 0.025 0.000 1.042 16 G CA -0.219 44.896 45.100 0.026 0.000 0.775 16 G HN 0.365 nan 8.290 nan 0.000 0.501 17 L N 0.086 121.327 121.223 0.030 0.000 2.469 17 L HA 0.711 5.041 4.340 -0.017 0.000 0.253 17 L C 0.856 177.742 176.870 0.027 0.000 1.143 17 L CA -0.215 54.640 54.840 0.025 0.000 0.804 17 L CB 1.391 43.467 42.059 0.029 0.000 1.214 17 L HN 0.384 nan 8.230 nan 0.000 0.476 18 S N -0.292 115.420 115.700 0.019 0.000 2.541 18 S HA 0.869 5.329 4.470 -0.017 0.000 0.280 18 S C -0.865 173.741 174.600 0.010 0.000 1.112 18 S CA -0.799 57.412 58.200 0.018 0.000 0.925 18 S CB 2.197 65.405 63.200 0.013 0.000 1.067 18 S HN 0.760 nan 8.310 nan 0.000 0.479 19 A N 0.909 123.737 122.820 0.014 0.000 2.486 19 A HA 0.728 5.037 4.320 -0.017 0.000 0.300 19 A C -0.353 177.229 177.584 -0.004 0.000 1.048 19 A CA -0.655 51.382 52.037 -0.002 0.000 0.696 19 A CB 1.242 20.248 19.000 0.010 0.000 1.278 19 A HN 0.701 nan 8.150 nan 0.000 0.405 20 D N 0.441 120.826 120.400 -0.025 0.000 2.277 20 D HA 0.086 4.716 4.640 -0.017 0.000 0.209 20 D C 0.911 177.192 176.300 -0.032 0.000 0.970 20 D CA 2.123 56.109 54.000 -0.023 0.000 0.874 20 D CB 0.543 41.325 40.800 -0.030 0.000 0.982 20 D HN 0.771 nan 8.370 nan 0.000 0.504 21 T N -2.913 111.598 114.554 -0.072 0.000 2.916 21 T HA 0.230 4.570 4.350 -0.017 0.000 0.292 21 T C 1.202 175.801 174.700 -0.168 0.000 1.064 21 T CA -1.017 61.010 62.100 -0.122 0.000 1.011 21 T CB 1.329 70.072 68.868 -0.208 0.000 1.152 21 T HN 0.184 nan 8.240 nan 0.000 0.510 22 W N 0.949 122.080 121.300 -0.282 0.000 2.388 22 W HA -0.104 4.605 4.660 0.081 0.000 0.294 22 W C 1.139 177.493 176.519 -0.276 0.000 1.212 22 W CA 1.107 58.135 57.345 -0.528 0.000 1.271 22 W CB -1.197 27.499 29.460 -1.274 0.000 1.126 22 W HN 0.669 nan 8.180 nan 0.000 0.535 23 Q N 1.352 120.441 119.800 -1.185 0.000 2.045 23 Q HA -0.229 4.100 4.340 -0.017 0.000 0.206 23 Q C 2.129 177.975 176.000 -0.257 0.000 0.991 23 Q CA 2.969 58.250 55.803 -0.870 0.000 0.851 23 Q CB -0.781 27.441 28.738 -0.860 0.000 0.911 23 Q HN 0.421 nan 8.270 nan 0.000 0.418 24 E N -0.195 119.865 120.200 -0.233 0.000 2.130 24 E HA -0.246 4.094 4.350 -0.017 0.000 0.196 24 E C 1.847 178.420 176.600 -0.045 0.000 0.998 24 E CA 1.126 57.454 56.400 -0.120 0.000 0.806 24 E CB -0.202 29.433 29.700 -0.108 0.000 0.738 24 E HN 0.434 nan 8.360 nan 0.000 0.459 25 A N 0.422 123.242 122.820 0.000 0.000 1.968 25 A HA -0.075 4.235 4.320 -0.017 0.000 0.217 25 A C 2.416 180.086 177.584 0.143 0.000 1.169 25 A CA 0.718 52.805 52.037 0.085 0.000 0.638 25 A CB -0.299 18.786 19.000 0.142 0.000 0.812 25 A HN 0.104 nan 8.150 nan 0.000 0.446 26 V N 0.044 120.072 119.914 0.190 0.000 2.261 26 V HA -0.269 3.841 4.120 -0.017 0.000 0.246 26 V C 2.596 178.811 176.094 0.203 0.000 1.047 26 V CA 2.328 64.782 62.300 0.257 0.000 1.015 26 V CB -0.806 31.235 31.823 0.363 0.000 0.642 26 V HN 0.667 nan 8.190 nan 0.000 0.446 27 R N -0.183 120.378 120.500 0.101 0.000 2.112 27 R HA -0.213 4.117 4.340 -0.017 0.000 0.242 27 R C 2.265 178.499 176.300 -0.110 0.000 1.137 27 R CA 2.043 57.997 56.100 -0.243 0.000 0.944 27 R CB -0.456 29.548 30.300 -0.494 0.000 0.857 27 R HN 0.461 nan 8.270 nan 0.000 0.435 28 L N -0.227 120.970 121.223 -0.043 0.000 2.083 28 L HA -0.154 4.175 4.340 -0.017 0.000 0.209 28 L C 2.664 179.555 176.870 0.035 0.000 1.083 28 L CA 1.319 56.153 54.840 -0.010 0.000 0.752 28 L CB -0.554 41.510 42.059 0.008 0.000 0.899 28 L HN 0.369 nan 8.230 nan 0.000 0.433 29 A N -0.652 122.214 122.820 0.076 0.000 1.969 29 A HA -0.100 4.210 4.320 -0.017 0.000 0.218 29 A C 2.266 179.914 177.584 0.106 0.000 1.169 29 A CA 1.558 53.657 52.037 0.104 0.000 0.635 29 A CB -0.517 18.563 19.000 0.133 0.000 0.810 29 A HN 0.226 nan 8.150 nan 0.000 0.445 30 V N -0.758 119.220 119.914 0.106 0.000 2.725 30 V HA -0.160 3.950 4.120 -0.017 0.000 0.247 30 V C 2.526 178.673 176.094 0.089 0.000 1.058 30 V CA 1.762 64.145 62.300 0.138 0.000 1.080 30 V CB -0.449 31.505 31.823 0.217 0.000 0.713 30 V HN 0.633 nan 8.190 nan 0.000 0.465 31 Q N 0.943 120.762 119.800 0.032 0.000 2.082 31 Q HA -0.221 4.109 4.340 -0.017 0.000 0.211 31 Q C -0.190 175.824 176.000 0.024 0.000 1.002 31 Q CA 2.757 58.564 55.803 0.007 0.000 0.868 31 Q CB -1.649 27.075 28.738 -0.024 0.000 0.931 31 Q HN 0.421 nan 8.270 nan 0.000 0.414 32 P HA -0.182 nan 4.420 nan 0.000 0.216 32 P C 0.914 178.234 177.300 0.034 0.000 1.154 32 P CA 1.117 64.238 63.100 0.035 0.000 0.865 32 P CB -0.076 31.654 31.700 0.049 0.000 0.789 33 L N -1.798 119.453 121.223 0.046 0.000 2.291 33 L HA -0.074 4.256 4.340 -0.017 0.000 0.214 33 L C 2.256 179.142 176.870 0.026 0.000 1.120 33 L CA 1.291 56.150 54.840 0.033 0.000 0.799 33 L CB -1.313 40.771 42.059 0.041 0.000 0.925 33 L HN -0.018 nan 8.230 nan 0.000 0.446 34 I N -0.883 119.709 120.570 0.036 0.000 2.193 34 I HA -0.247 3.913 4.170 -0.017 0.000 0.240 34 I C 2.075 178.200 176.117 0.013 0.000 1.084 34 I CA 0.903 62.219 61.300 0.027 0.000 1.365 34 I CB -0.402 37.615 38.000 0.028 0.000 1.064 34 I HN 0.174 nan 8.210 nan 0.000 0.410 35 D N 0.943 121.349 120.400 0.011 0.000 2.126 35 D HA -0.217 4.413 4.640 -0.017 0.000 0.190 35 D C 2.299 178.602 176.300 0.006 0.000 1.001 35 D CA 2.177 56.181 54.000 0.007 0.000 0.841 35 D CB -0.440 40.364 40.800 0.008 0.000 0.949 35 D HN 0.389 nan 8.370 nan 0.000 0.446 36 S N -0.380 115.324 115.700 0.007 0.000 2.561 36 S HA -0.063 4.397 4.470 -0.017 0.000 0.225 36 S C 0.862 175.460 174.600 -0.004 0.000 0.977 36 S CA 0.416 58.618 58.200 0.003 0.000 0.926 36 S CB 0.025 63.228 63.200 0.006 0.000 0.769 36 S HN 0.136 nan 8.310 nan 0.000 0.533 37 K N -0.671 119.727 120.400 -0.004 0.000 3.500 37 K HA -0.209 4.101 4.320 -0.017 0.000 0.313 37 K C 1.073 177.658 176.600 -0.024 0.000 1.338 37 K CA 0.973 57.254 56.287 -0.009 0.000 0.963 37 K CB -2.589 29.905 32.500 -0.009 0.000 1.267 37 K HN 0.629 nan 8.250 nan 0.000 0.448 38 A N 0.854 123.654 122.820 -0.033 0.000 2.121 38 A HA 0.143 4.453 4.320 -0.017 0.000 0.218 38 A C 1.228 178.756 177.584 -0.092 0.000 1.154 38 A CA 1.419 53.416 52.037 -0.067 0.000 0.679 38 A CB -0.031 18.921 19.000 -0.079 0.000 0.795 38 A HN 0.594 nan 8.150 nan 0.000 0.458 39 V N -5.611 114.271 119.914 -0.054 0.000 3.202 39 V HA 0.764 4.874 4.120 -0.017 0.000 0.306 39 V C -0.524 175.583 176.094 0.022 0.000 1.283 39 V CA -0.489 61.785 62.300 -0.044 0.000 1.065 39 V CB 1.433 33.213 31.823 -0.071 0.000 1.079 39 V HN -0.040 nan 8.190 nan 0.000 0.448 40 T N 0.687 115.276 114.554 0.058 0.000 2.940 40 T HA 0.466 4.806 4.350 -0.017 0.000 0.288 40 T C 1.213 175.992 174.700 0.131 0.000 1.033 40 T CA 0.323 62.467 62.100 0.073 0.000 1.033 40 T CB 1.654 70.558 68.868 0.060 0.000 1.079 40 T HN 1.438 nan 8.240 nan 0.000 0.496 41 S N 1.684 117.458 115.700 0.122 0.000 2.420 41 S HA -0.167 4.293 4.470 -0.017 0.000 0.237 41 S C 2.350 177.082 174.600 0.220 0.000 1.023 41 S CA 1.165 59.472 58.200 0.178 0.000 0.991 41 S CB -0.739 62.543 63.200 0.136 0.000 0.792 41 S HN 0.807 nan 8.310 nan 0.000 0.488 42 A N 1.019 123.934 122.820 0.159 0.000 1.971 42 A HA -0.199 4.111 4.320 -0.017 0.000 0.222 42 A C 1.994 179.678 177.584 0.168 0.000 1.182 42 A CA 1.978 54.097 52.037 0.137 0.000 0.649 42 A CB -1.378 17.690 19.000 0.112 0.000 0.818 42 A HN 0.681 nan 8.150 nan 0.000 0.458 43 Y N -1.138 119.206 120.300 0.073 0.000 2.181 43 Y HA -0.255 4.288 4.550 -0.011 0.000 0.288 43 Y C 2.223 178.170 175.900 0.078 0.000 1.146 43 Y CA 1.701 59.840 58.100 0.066 0.000 1.164 43 Y CB -0.871 37.626 38.460 0.060 0.000 0.982 43 Y HN 0.516 nan 8.280 nan 0.000 0.515 44 Y N 1.042 121.361 120.300 0.032 0.000 2.165 44 Y HA -0.261 4.223 4.550 -0.111 0.000 0.286 44 Y C 2.020 177.893 175.900 -0.045 0.000 1.155 44 Y CA 2.210 60.288 58.100 -0.038 0.000 1.164 44 Y CB -0.667 37.800 38.460 0.011 0.000 0.978 44 Y HN 0.129 nan 8.280 nan 0.000 0.513 45 D N 0.519 120.736 120.400 -0.306 0.000 2.117 45 D HA -0.170 4.460 4.640 -0.017 0.000 0.197 45 D C 2.368 178.539 176.300 -0.215 0.000 0.987 45 D CA 1.600 55.407 54.000 -0.322 0.000 0.829 45 D CB -0.734 40.013 40.800 -0.089 0.000 0.961 45 D HN 0.510 nan 8.370 nan 0.000 0.460 46 A N 0.953 123.693 122.820 -0.133 0.000 1.908 46 A HA -0.162 4.148 4.320 -0.017 0.000 0.218 46 A C 2.400 179.914 177.584 -0.116 0.000 1.181 46 A CA 1.012 52.998 52.037 -0.085 0.000 0.627 46 A CB -0.756 18.228 19.000 -0.026 0.000 0.818 46 A HN 0.197 nan 8.150 nan 0.000 0.445 47 I N -0.075 120.339 120.570 -0.259 0.000 2.142 47 I HA -0.249 3.910 4.170 -0.017 0.000 0.240 47 I C 2.247 178.363 176.117 -0.002 0.000 1.078 47 I CA 1.013 62.200 61.300 -0.188 0.000 1.343 47 I CB -0.419 37.392 38.000 -0.314 0.000 1.046 47 I HN 0.239 nan 8.210 nan 0.000 0.405 48 I N 1.331 121.821 120.570 -0.133 0.000 2.151 48 I HA -0.305 3.855 4.170 -0.017 0.000 0.243 48 I C 2.849 179.045 176.117 0.132 0.000 1.080 48 I CA 1.979 63.280 61.300 0.001 0.000 1.339 48 I CB -1.566 36.239 38.000 -0.326 0.000 1.039 48 I HN 0.216 nan 8.210 nan 0.000 0.409 49 A N 0.017 122.856 122.820 0.031 0.000 1.969 49 A HA -0.127 4.183 4.320 -0.017 0.000 0.218 49 A C 2.537 180.191 177.584 0.117 0.000 1.169 49 A CA 1.798 53.870 52.037 0.057 0.000 0.635 49 A CB -0.597 18.409 19.000 0.010 0.000 0.810 49 A HN 0.438 nan 8.150 nan 0.000 0.445 50 S N -0.281 115.531 115.700 0.186 0.000 2.383 50 S HA -0.104 4.356 4.470 -0.017 0.000 0.227 50 S C 1.994 176.863 174.600 0.449 0.000 1.026 50 S CA 1.656 60.063 58.200 0.345 0.000 0.981 50 S CB -0.448 63.002 63.200 0.416 0.000 0.818 50 S HN 0.703 nan 8.310 nan 0.000 0.472 51 T N 2.492 117.273 114.554 0.379 0.000 2.737 51 T HA -0.077 4.263 4.350 -0.017 0.000 0.265 51 T C 1.700 176.479 174.700 0.131 0.000 1.038 51 T CA 1.164 63.406 62.100 0.236 0.000 1.144 51 T CB -0.303 68.627 68.868 0.104 0.000 0.866 51 T HN 0.499 nan 8.240 nan 0.000 0.434 52 E N 0.886 121.203 120.200 0.195 0.000 2.077 52 E HA -0.143 4.196 4.350 -0.017 0.000 0.193 52 E C 2.235 178.848 176.600 0.022 0.000 0.989 52 E CA 0.984 57.462 56.400 0.130 0.000 0.800 52 E CB -0.103 29.688 29.700 0.151 0.000 0.746 52 E HN 0.413 nan 8.360 nan 0.000 0.452 53 K N -0.056 120.324 120.400 -0.035 0.000 2.097 53 K HA -0.133 4.177 4.320 -0.017 0.000 0.205 53 K C 1.025 177.433 176.600 -0.320 0.000 1.050 53 K CA 1.226 57.364 56.287 -0.248 0.000 0.938 53 K CB 0.104 32.345 32.500 -0.433 0.000 0.718 53 K HN 0.102 nan 8.250 nan 0.000 0.442 54 Y N -0.505 119.811 120.300 0.027 0.000 2.453 54 Y HA 0.316 4.855 4.550 -0.019 0.000 0.247 54 Y C 0.648 176.562 175.900 0.023 0.000 1.124 54 Y CA 0.175 58.275 58.100 -0.001 0.000 1.243 54 Y CB 1.339 39.745 38.460 -0.090 0.000 1.213 54 Y HN 0.265 nan 8.280 nan 0.000 0.523 55 G N 1.568 110.442 108.800 0.122 0.000 2.795 55 G HA2 -0.178 3.772 3.960 -0.017 0.000 0.664 55 G HA3 -0.178 3.772 3.960 -0.017 0.000 0.664 55 G C -2.786 172.058 174.900 -0.093 0.000 1.381 55 G CA -0.859 44.232 45.100 -0.015 0.000 0.853 55 G HN -0.047 nan 8.290 nan 0.000 0.545 56 P HA 0.240 nan 4.420 nan 0.000 0.231 56 P C 0.718 177.529 177.300 -0.815 0.000 1.811 56 P CA -0.225 62.417 63.100 -0.763 0.000 1.051 56 P CB -0.949 30.392 31.700 -0.599 0.000 1.951 57 Y N 0.162 120.113 120.300 -0.581 0.000 2.403 57 Y HA -0.141 4.398 4.550 -0.018 0.000 0.291 57 Y C 1.464 177.165 175.900 -0.331 0.000 1.143 57 Y CA 0.355 58.247 58.100 -0.348 0.000 1.257 57 Y CB -1.618 36.726 38.460 -0.193 0.000 0.984 57 Y HN 0.152 nan 8.280 nan 0.000 0.550 58 Y N -0.994 118.892 120.300 -0.689 0.000 2.493 58 Y HA 0.550 5.086 4.550 -0.024 0.000 0.275 58 Y C -0.237 175.430 175.900 -0.388 0.000 1.183 58 Y CA -1.270 56.553 58.100 -0.463 0.000 1.258 58 Y CB -0.705 37.401 38.460 -0.590 0.000 1.108 58 Y HN -0.108 nan 8.280 nan 0.000 0.521 59 V N 3.456 123.047 119.914 -0.537 0.000 2.313 59 V HA 0.092 4.202 4.120 -0.017 0.000 0.252 59 V C 0.183 176.115 176.094 -0.270 0.000 1.112 59 V CA -0.576 61.454 62.300 -0.451 0.000 0.984 59 V CB -0.420 31.010 31.823 -0.655 0.000 1.157 59 V HN 0.254 nan 8.190 nan 0.000 0.493 68 H N 0.097 118.873 119.070 -0.490 0.000 2.990 68 H HA 0.929 5.476 4.556 -0.014 0.000 0.343 68 H C -1.044 174.228 175.328 -0.094 0.000 1.270 68 H CA -1.152 54.819 56.048 -0.127 0.000 1.118 68 H CB 1.024 30.832 29.762 0.076 0.000 1.861 68 H HN 0.455 nan 8.280 nan 0.000 0.544 69 A N 0.395 123.269 122.820 0.091 0.000 2.256 69 A HA 0.271 4.580 4.320 -0.017 0.000 0.318 69 A C 0.992 178.773 177.584 0.328 0.000 1.103 69 A CA -0.488 51.615 52.037 0.110 0.000 0.860 69 A CB 0.470 19.456 19.000 -0.024 0.000 1.182 69 A HN 0.947 nan 8.150 nan 0.000 0.501 70 E N -0.488 119.841 120.200 0.215 0.000 2.118 70 E HA -0.045 4.295 4.350 -0.017 0.000 0.195 70 E C 0.646 177.334 176.600 0.148 0.000 0.992 70 E CA 1.397 57.882 56.400 0.141 0.000 0.804 70 E CB 0.022 29.775 29.700 0.088 0.000 0.741 70 E HN 0.687 nan 8.360 nan 0.000 0.458 71 A N -0.683 122.237 122.820 0.168 0.000 2.498 71 A HA 0.559 4.869 4.320 -0.017 0.000 0.298 71 A C 0.286 177.997 177.584 0.210 0.000 1.075 71 A CA -0.179 51.948 52.037 0.151 0.000 0.714 71 A CB 1.696 20.762 19.000 0.110 0.000 1.299 71 A HN 0.092 nan 8.150 nan 0.000 0.407 72 G N 1.466 110.362 108.800 0.161 0.000 3.392 72 G HA2 0.437 4.387 3.960 -0.017 0.000 0.247 72 G HA3 0.437 4.387 3.960 -0.017 0.000 0.247 72 G C 0.307 175.281 174.900 0.123 0.000 1.161 72 G CA -0.099 45.084 45.100 0.137 0.000 1.739 72 G HN 0.808 nan 8.290 nan 0.000 0.619 73 L N -1.798 119.546 121.223 0.202 0.000 2.331 73 L HA 0.657 4.987 4.340 -0.017 0.000 0.278 73 L C 1.240 178.233 176.870 0.205 0.000 1.106 73 L CA -0.145 54.790 54.840 0.159 0.000 0.824 73 L CB 0.891 43.023 42.059 0.121 0.000 1.142 73 L HN 0.292 nan 8.230 nan 0.000 0.443 74 G N 2.544 111.410 108.800 0.110 0.000 2.155 74 G HA2 -0.228 3.721 3.960 -0.017 0.000 0.257 74 G HA3 -0.228 3.721 3.960 -0.017 0.000 0.257 74 G C 0.078 174.968 174.900 -0.016 0.000 0.983 74 G CA 0.127 45.278 45.100 0.085 0.000 0.676 74 G HN 0.529 nan 8.290 nan 0.000 0.528 75 V N 1.199 121.055 119.914 -0.096 0.000 2.348 75 V HA 0.419 4.529 4.120 -0.017 0.000 0.270 75 V C 0.372 176.386 176.094 -0.132 0.000 1.037 75 V CA -0.021 62.142 62.300 -0.229 0.000 0.872 75 V CB 1.123 32.735 31.823 -0.351 0.000 1.002 75 V HN 0.533 nan 8.190 nan 0.000 0.464 76 N N 4.425 123.057 118.700 -0.114 0.000 2.610 76 N HA 0.493 5.223 4.740 -0.017 0.000 0.309 76 N C -0.219 175.238 175.510 -0.088 0.000 1.536 76 N CA -0.773 52.229 53.050 -0.079 0.000 0.954 76 N CB 0.559 39.018 38.487 -0.047 0.000 1.310 76 N HN 0.746 nan 8.380 nan 0.000 0.502 77 R N 0.166 120.592 120.500 -0.124 0.000 8.048 77 R HA -0.042 4.288 4.340 -0.017 0.000 0.252 77 R C -1.911 174.279 176.300 -0.184 0.000 0.817 77 R CA -0.589 55.436 56.100 -0.126 0.000 1.982 77 R CB -0.568 29.679 30.300 -0.089 0.000 1.148 77 R HN 0.121 nan 8.270 nan 0.000 0.960 78 N N 1.772 120.341 118.700 -0.219 0.000 2.416 78 N HA 0.593 5.323 4.740 -0.017 0.000 0.246 78 N C -0.531 174.831 175.510 -0.247 0.000 1.260 78 N CA 1.177 54.047 53.050 -0.301 0.000 0.897 78 N CB 1.516 39.779 38.487 -0.374 0.000 1.110 78 N HN 0.803 nan 8.380 nan 0.000 0.439 79 A N 0.674 123.297 122.820 -0.329 0.000 2.569 79 A HA 0.608 4.918 4.320 -0.017 0.000 0.292 79 A C -1.810 175.573 177.584 -0.336 0.000 1.032 79 A CA -0.712 51.201 52.037 -0.207 0.000 0.669 79 A CB 0.395 19.323 19.000 -0.120 0.000 1.290 79 A HN 0.381 nan 8.150 nan 0.000 0.422 80 F N 0.045 119.993 119.950 -0.003 0.000 2.561 80 F HA 0.842 5.358 4.527 -0.018 0.000 0.321 80 F C 0.654 176.474 175.800 0.034 0.000 1.065 80 F CA 0.215 58.231 58.000 0.026 0.000 0.934 80 F CB 2.557 41.578 39.000 0.035 0.000 1.215 80 F HN 1.012 nan 8.300 nan 0.000 0.471 81 A N 2.137 125.127 122.820 0.283 0.000 2.479 81 A HA 0.910 5.220 4.320 -0.017 0.000 0.296 81 A C -2.250 175.440 177.584 0.176 0.000 1.121 81 A CA -0.728 51.418 52.037 0.182 0.000 0.743 81 A CB 2.128 21.209 19.000 0.135 0.000 1.323 81 A HN 0.677 nan 8.150 nan 0.000 0.415 82 L N 2.107 123.405 121.223 0.126 0.000 2.516 82 L HA 0.755 5.085 4.340 -0.017 0.000 0.267 82 L C -1.274 175.653 176.870 0.095 0.000 0.957 82 L CA -0.431 54.480 54.840 0.118 0.000 0.860 82 L CB 1.079 43.192 42.059 0.091 0.000 1.265 82 L HN 0.944 nan 8.230 nan 0.000 0.403 83 I N 0.819 121.452 120.570 0.106 0.000 2.828 83 I HA 0.805 4.965 4.170 -0.017 0.000 0.302 83 I C -0.810 175.365 176.117 0.097 0.000 1.101 83 I CA -0.341 61.013 61.300 0.089 0.000 1.031 83 I CB 2.755 40.805 38.000 0.083 0.000 1.231 83 I HN 0.525 nan 8.210 nan 0.000 0.427 84 T N 5.180 119.782 114.554 0.079 0.000 2.887 84 T HA 0.690 5.030 4.350 -0.017 0.000 0.288 84 T C -0.514 174.229 174.700 0.071 0.000 1.021 84 T CA -0.532 61.616 62.100 0.080 0.000 1.000 84 T CB 1.717 70.622 68.868 0.062 0.000 1.034 84 T HN 0.451 nan 8.240 nan 0.000 0.467 85 L N 1.123 122.392 121.223 0.076 0.000 2.333 85 L HA 0.468 4.798 4.340 -0.017 0.000 0.269 85 L C 1.434 178.337 176.870 0.054 0.000 1.010 85 L CA -0.862 54.017 54.840 0.065 0.000 0.818 85 L CB 1.637 43.742 42.059 0.078 0.000 1.306 85 L HN 0.619 nan 8.230 nan 0.000 0.430 86 T N -0.469 114.111 114.554 0.043 0.000 2.904 86 T HA 0.010 4.350 4.350 -0.017 0.000 0.267 86 T C 0.474 175.196 174.700 0.037 0.000 1.059 86 T CA 1.264 63.386 62.100 0.036 0.000 1.137 86 T CB -0.060 68.825 68.868 0.027 0.000 0.879 86 T HN 0.362 nan 8.240 nan 0.000 0.467 87 K N 0.944 121.369 120.400 0.042 0.000 2.318 87 K HA 0.447 4.757 4.320 -0.017 0.000 0.249 87 K C -2.869 173.767 176.600 0.060 0.000 0.942 87 K CA -2.322 53.991 56.287 0.044 0.000 0.808 87 K CB 1.948 34.470 32.500 0.037 0.000 1.189 87 K HN -0.120 nan 8.250 nan 0.000 0.428 88 P HA 0.054 nan 4.420 nan 0.000 0.271 88 P C -1.120 176.235 177.300 0.093 0.000 1.233 88 P CA -0.539 62.612 63.100 0.085 0.000 0.789 88 P CB 0.640 32.385 31.700 0.076 0.000 0.951 89 V N 1.068 121.062 119.914 0.133 0.000 2.823 89 V HA 0.455 4.565 4.120 -0.017 0.000 0.312 89 V C -0.700 175.503 176.094 0.182 0.000 1.072 89 V CA -0.340 62.039 62.300 0.131 0.000 0.937 89 V CB 2.360 34.265 31.823 0.136 0.000 1.013 89 V HN 0.484 nan 8.190 nan 0.000 0.430 90 T N 6.413 121.047 114.554 0.132 0.000 2.758 90 T HA 0.546 4.885 4.350 -0.017 0.000 0.285 90 T C -0.461 174.302 174.700 0.106 0.000 0.981 90 T CA 0.086 62.276 62.100 0.151 0.000 0.965 90 T CB 0.610 69.534 68.868 0.093 0.000 0.927 90 T HN 0.380 nan 8.240 nan 0.000 0.448 91 F N 1.551 121.488 119.950 -0.021 0.000 2.399 91 F HA 0.210 4.737 4.527 -0.001 0.000 0.313 91 F C 2.144 177.815 175.800 -0.215 0.000 1.202 91 F CA -0.281 57.585 58.000 -0.223 0.000 1.192 91 F CB 0.781 39.579 39.000 -0.338 0.000 1.256 91 F HN 0.613 nan 8.300 nan 0.000 0.558 92 S N -0.747 114.816 115.700 -0.229 0.000 2.607 92 S HA -0.110 4.350 4.470 -0.017 0.000 0.224 92 S C 0.691 175.259 174.600 -0.053 0.000 0.969 92 S CA 0.768 58.902 58.200 -0.109 0.000 0.927 92 S CB -0.602 62.519 63.200 -0.131 0.000 0.772 92 S HN 0.699 nan 8.310 nan 0.000 0.533 93 D N -0.480 119.887 120.400 -0.056 0.000 2.424 93 D HA 0.295 4.925 4.640 -0.017 0.000 0.220 93 D C 1.306 177.595 176.300 -0.019 0.000 1.150 93 D CA 0.278 54.253 54.000 -0.042 0.000 0.831 93 D CB -0.346 40.413 40.800 -0.069 0.000 0.981 93 D HN 0.458 nan 8.370 nan 0.000 0.500 94 G N 0.648 109.451 108.800 0.006 0.000 2.199 94 G HA2 -0.325 3.624 3.960 -0.017 0.000 0.254 94 G HA3 -0.325 3.624 3.960 -0.017 0.000 0.254 94 G C 0.226 175.144 174.900 0.031 0.000 0.982 94 G CA 0.083 45.196 45.100 0.021 0.000 0.632 94 G HN 0.439 nan 8.290 nan 0.000 0.529 95 K N 1.423 121.837 120.400 0.024 0.000 2.416 95 K HA 0.356 4.666 4.320 -0.017 0.000 0.283 95 K C 0.348 177.003 176.600 0.092 0.000 1.037 95 K CA 0.182 56.478 56.287 0.014 0.000 0.995 95 K CB 0.556 33.012 32.500 -0.072 0.000 0.938 95 K HN 0.450 nan 8.250 nan 0.000 0.475 96 E N 1.749 121.991 120.200 0.069 0.000 2.231 96 E HA 0.331 4.670 4.350 -0.017 0.000 0.277 96 E C -0.967 175.689 176.600 0.093 0.000 0.999 96 E CA -0.719 55.744 56.400 0.106 0.000 0.827 96 E CB 1.755 31.499 29.700 0.073 0.000 1.101 96 E HN 0.130 nan 8.360 nan 0.000 0.393 97 V N 1.832 121.838 119.914 0.153 0.000 2.733 97 V HA 0.142 4.252 4.120 -0.017 0.000 0.306 97 V C 0.053 176.238 176.094 0.151 0.000 1.084 97 V CA -0.421 61.962 62.300 0.139 0.000 0.905 97 V CB 1.960 33.906 31.823 0.206 0.000 1.010 97 V HN 0.705 nan 8.190 nan 0.000 0.424 98 S N 2.330 118.100 115.700 0.116 0.000 2.589 98 S HA 0.350 4.810 4.470 -0.017 0.000 0.235 98 S C -0.070 174.604 174.600 0.123 0.000 1.051 98 S CA 0.116 58.383 58.200 0.112 0.000 0.978 98 S CB 0.712 63.966 63.200 0.091 0.000 0.929 98 S HN 0.467 nan 8.310 nan 0.000 0.523 99 V N 2.715 122.709 119.914 0.133 0.000 2.638 99 V HA 0.582 4.691 4.120 -0.017 0.000 0.306 99 V C -1.582 174.600 176.094 0.147 0.000 1.052 99 V CA -0.679 61.717 62.300 0.159 0.000 0.885 99 V CB 1.748 33.714 31.823 0.238 0.000 0.999 99 V HN 0.154 nan 8.190 nan 0.000 0.424 100 L N 5.624 126.942 121.223 0.157 0.000 2.372 100 L HA 0.597 4.927 4.340 -0.017 0.000 0.274 100 L C -0.597 176.369 176.870 0.160 0.000 0.988 100 L CA -0.084 54.846 54.840 0.150 0.000 0.833 100 L CB 1.754 43.915 42.059 0.170 0.000 1.236 100 L HN 0.499 nan 8.230 nan 0.000 0.410 101 L N 3.017 124.340 121.223 0.167 0.000 2.313 101 L HA 0.476 4.806 4.340 -0.017 0.000 0.273 101 L C -0.196 176.805 176.870 0.219 0.000 1.028 101 L CA -0.061 54.905 54.840 0.210 0.000 0.871 101 L CB 1.052 43.258 42.059 0.246 0.000 1.242 101 L HN 0.632 nan 8.230 nan 0.000 0.434 102 T N 5.161 119.839 114.554 0.208 0.000 2.834 102 T HA 0.194 4.534 4.350 -0.017 0.000 0.298 102 T C -0.109 174.732 174.700 0.234 0.000 0.966 102 T CA 0.084 62.297 62.100 0.189 0.000 1.141 102 T CB 0.722 69.693 68.868 0.172 0.000 0.905 102 T HN 0.379 nan 8.240 nan 0.000 0.535 103 L N 3.784 125.116 121.223 0.181 0.000 2.255 103 L HA 0.617 4.947 4.340 -0.017 0.000 0.289 103 L C 0.025 176.900 176.870 0.009 0.000 1.046 103 L CA -0.626 54.186 54.840 -0.046 0.000 0.816 103 L CB 0.323 42.384 42.059 0.004 0.000 1.197 103 L HN 0.701 nan 8.230 nan 0.000 0.427 104 A N 5.050 127.745 122.820 -0.209 0.000 2.253 104 A HA 0.797 5.107 4.320 -0.017 0.000 0.316 104 A C -0.327 177.017 177.584 -0.400 0.000 1.327 104 A CA -0.216 51.595 52.037 -0.376 0.000 0.917 104 A CB 0.729 19.407 19.000 -0.536 0.000 1.162 104 A HN 0.814 nan 8.150 nan 0.000 0.535 105 A N 2.262 124.913 122.820 -0.283 0.000 2.371 105 A HA 0.634 4.944 4.320 -0.017 0.000 0.311 105 A C 1.066 178.555 177.584 -0.159 0.000 1.068 105 A CA 0.088 51.962 52.037 -0.272 0.000 0.744 105 A CB 0.544 19.445 19.000 -0.164 0.000 1.239 105 A HN 1.049 nan 8.150 nan 0.000 0.435 106 T N -0.441 114.013 114.554 -0.168 0.000 2.746 106 T HA -0.089 4.251 4.350 -0.017 0.000 0.267 106 T C 0.457 175.194 174.700 0.062 0.000 1.039 106 T CA 1.870 63.939 62.100 -0.051 0.000 1.142 106 T CB -0.121 68.719 68.868 -0.046 0.000 0.866 106 T HN 0.597 nan 8.240 nan 0.000 0.444 107 D N 1.734 122.250 120.400 0.193 0.000 2.456 107 D HA 0.302 4.932 4.640 -0.017 0.000 0.287 107 D C -2.251 174.169 176.300 0.201 0.000 1.186 107 D CA -2.568 51.548 54.000 0.194 0.000 0.916 107 D CB 1.405 42.284 40.800 0.132 0.000 1.029 107 D HN 0.008 nan 8.370 nan 0.000 0.498 108 P HA -0.075 nan 4.420 nan 0.000 0.221 108 P C 1.485 178.795 177.300 0.017 0.000 1.145 108 P CA 0.599 63.746 63.100 0.078 0.000 0.795 108 P CB 0.457 32.228 31.700 0.119 0.000 0.775 109 S N -0.417 115.290 115.700 0.012 0.000 2.374 109 S HA -0.186 4.274 4.470 -0.017 0.000 0.227 109 S C 1.725 176.291 174.600 -0.056 0.000 1.037 109 S CA 1.819 60.006 58.200 -0.021 0.000 1.024 109 S CB -0.775 62.412 63.200 -0.022 0.000 0.861 109 S HN 0.281 nan 8.310 nan 0.000 0.456 110 I N -2.209 118.297 120.570 -0.108 0.000 3.172 110 I HA 0.202 4.362 4.170 -0.017 0.000 0.278 110 I C 1.821 177.834 176.117 -0.172 0.000 1.174 110 I CA 0.944 62.142 61.300 -0.170 0.000 1.445 110 I CB -0.524 37.328 38.000 -0.246 0.000 1.175 110 I HN 0.106 nan 8.210 nan 0.000 0.447 111 H N 1.478 120.525 119.070 -0.039 0.000 2.423 111 H HA -0.072 4.474 4.556 -0.017 0.000 0.297 111 H C 2.328 177.628 175.328 -0.047 0.000 1.075 111 H CA 2.251 58.273 56.048 -0.043 0.000 1.342 111 H CB -0.403 29.317 29.762 -0.069 0.000 1.395 111 H HN 0.583 nan 8.280 nan 0.000 0.530 112 T N -1.718 112.842 114.554 0.009 0.000 2.904 112 T HA -0.093 4.247 4.350 -0.017 0.000 0.267 112 T C 2.043 176.742 174.700 -0.002 0.000 1.059 112 T CA 1.602 63.664 62.100 -0.062 0.000 1.137 112 T CB -0.504 68.181 68.868 -0.305 0.000 0.879 112 T HN 0.155 nan 8.240 nan 0.000 0.467 113 T N 1.746 116.296 114.554 -0.005 0.000 2.857 113 T HA 0.019 4.359 4.350 -0.017 0.000 0.266 113 T C 2.097 176.814 174.700 0.028 0.000 1.048 113 T CA 1.126 63.230 62.100 0.007 0.000 1.139 113 T CB -0.504 68.358 68.868 -0.011 0.000 0.874 113 T HN 0.272 nan 8.240 nan 0.000 0.455 114 V N 1.890 121.825 119.914 0.036 0.000 2.287 114 V HA -0.190 3.920 4.120 -0.017 0.000 0.248 114 V C 2.854 179.015 176.094 0.113 0.000 1.053 114 V CA 1.831 64.172 62.300 0.068 0.000 1.027 114 V CB -1.116 30.756 31.823 0.082 0.000 0.646 114 V HN 0.532 nan 8.190 nan 0.000 0.447 115 A N -0.503 122.410 122.820 0.155 0.000 2.066 115 A HA -0.043 4.267 4.320 -0.017 0.000 0.218 115 A C 2.118 179.795 177.584 0.156 0.000 1.157 115 A CA 0.833 53.011 52.037 0.235 0.000 0.670 115 A CB -0.393 18.850 19.000 0.404 0.000 0.804 115 A HN 0.380 nan 8.150 nan 0.000 0.453 116 I N 0.973 121.606 120.570 0.107 0.000 2.118 116 I HA -0.192 3.968 4.170 -0.017 0.000 0.241 116 I C -0.352 175.802 176.117 0.063 0.000 1.070 116 I CA 1.750 63.097 61.300 0.079 0.000 1.327 116 I CB -2.188 35.842 38.000 0.050 0.000 1.034 116 I HN 0.223 nan 8.210 nan 0.000 0.405 117 P HA -0.198 nan 4.420 nan 0.000 0.216 117 P C 1.665 178.986 177.300 0.036 0.000 1.150 117 P CA 1.669 64.784 63.100 0.025 0.000 0.843 117 P CB -0.144 31.559 31.700 0.005 0.000 0.787 118 Q N -0.916 118.907 119.800 0.038 0.000 2.020 118 Q HA -0.088 4.242 4.340 -0.017 0.000 0.198 118 Q C 2.280 178.285 176.000 0.009 0.000 0.974 118 Q CA 0.968 56.774 55.803 0.005 0.000 0.829 118 Q CB -0.497 28.216 28.738 -0.042 0.000 0.894 118 Q HN 0.163 nan 8.270 nan 0.000 0.433 119 I N 0.661 121.255 120.570 0.039 0.000 2.145 119 I HA -0.262 3.898 4.170 -0.017 0.000 0.244 119 I C 2.386 178.650 176.117 0.245 0.000 1.075 119 I CA 1.341 62.733 61.300 0.153 0.000 1.332 119 I CB -1.449 36.644 38.000 0.156 0.000 1.033 119 I HN 0.051 nan 8.210 nan 0.000 0.410 120 V N 1.214 121.213 119.914 0.143 0.000 2.358 120 V HA -0.229 3.880 4.120 -0.017 0.000 0.246 120 V C 2.837 178.998 176.094 0.111 0.000 1.047 120 V CA 1.587 63.966 62.300 0.131 0.000 1.035 120 V CB -1.121 30.740 31.823 0.065 0.000 0.658 120 V HN 0.482 nan 8.190 nan 0.000 0.452 121 A N 0.128 122.984 122.820 0.061 0.000 1.903 121 A HA -0.272 4.038 4.320 -0.017 0.000 0.219 121 A C 2.187 179.767 177.584 -0.006 0.000 1.191 121 A CA 2.461 54.514 52.037 0.027 0.000 0.638 121 A CB -0.667 18.344 19.000 0.018 0.000 0.823 121 A HN 0.481 nan 8.150 nan 0.000 0.451 122 L N -1.836 119.364 121.223 -0.039 0.000 2.093 122 L HA 0.040 4.370 4.340 -0.017 0.000 0.208 122 L C 1.807 178.471 176.870 -0.343 0.000 1.085 122 L CA 1.783 56.490 54.840 -0.221 0.000 0.755 122 L CB -0.604 41.255 42.059 -0.334 0.000 0.904 122 L HN 0.336 nan 8.230 nan 0.000 0.435 123 F N -0.747 119.195 119.950 -0.014 0.000 2.776 123 F HA 0.121 4.638 4.527 -0.017 0.000 0.300 123 F C 2.176 177.972 175.800 -0.006 0.000 1.116 123 F CA 0.061 58.056 58.000 -0.008 0.000 1.375 123 F CB -0.194 38.803 39.000 -0.005 0.000 1.109 123 F HN 0.073 nan 8.300 nan 0.000 0.585 124 E N 0.809 121.073 120.200 0.106 0.000 2.268 124 E HA -0.055 4.285 4.350 -0.017 0.000 0.195 124 E C 0.943 177.560 176.600 0.028 0.000 0.995 124 E CA 0.338 56.774 56.400 0.060 0.000 0.836 124 E CB -0.068 29.655 29.700 0.039 0.000 0.763 124 E HN 0.364 nan 8.360 nan 0.000 0.491 125 L N 2.967 124.187 121.223 -0.005 0.000 2.514 125 L HA -0.041 4.289 4.340 -0.017 0.000 0.280 125 L C 0.415 177.282 176.870 -0.005 0.000 1.223 125 L CA 0.040 54.866 54.840 -0.024 0.000 0.864 125 L CB 0.149 42.166 42.059 -0.071 0.000 1.118 125 L HN -0.066 nan 8.230 nan 0.000 0.494 126 D N 3.884 124.282 120.400 -0.003 0.000 2.450 126 D HA -0.087 4.543 4.640 -0.017 0.000 0.247 126 D C 0.794 177.097 176.300 0.005 0.000 1.162 126 D CA 0.246 54.249 54.000 0.006 0.000 0.879 126 D CB 0.364 41.166 40.800 0.003 0.000 1.163 126 D HN 0.658 nan 8.370 nan 0.000 0.472 127 N N 0.496 119.207 118.700 0.019 0.000 2.741 127 N HA -0.307 4.423 4.740 -0.017 0.000 0.250 127 N C 1.013 176.536 175.510 0.022 0.000 1.115 127 N CA 0.251 53.315 53.050 0.023 0.000 0.724 127 N CB -0.483 38.013 38.487 0.014 0.000 1.090 127 N HN 0.539 nan 8.380 nan 0.000 0.558 128 A N 0.784 123.618 122.820 0.024 0.000 1.869 128 A HA -0.217 4.093 4.320 -0.017 0.000 0.218 128 A C 2.092 179.683 177.584 0.012 0.000 1.203 128 A CA 2.022 54.043 52.037 -0.028 0.000 0.638 128 A CB -0.608 18.349 19.000 -0.073 0.000 0.831 128 A HN 0.641 nan 8.150 nan 0.000 0.450 129 I N -1.446 119.202 120.570 0.130 0.000 2.179 129 I HA -0.190 3.970 4.170 -0.017 0.000 0.242 129 I C 2.078 178.249 176.117 0.089 0.000 1.088 129 I CA 2.606 64.012 61.300 0.177 0.000 1.357 129 I CB -0.595 37.540 38.000 0.225 0.000 1.051 129 I HN 0.467 nan 8.210 nan 0.000 0.409 130 E N 0.473 120.712 120.200 0.065 0.000 2.204 130 E HA -0.274 4.066 4.350 -0.017 0.000 0.195 130 E C 2.291 178.905 176.600 0.024 0.000 0.990 130 E CA 0.879 57.305 56.400 0.042 0.000 0.821 130 E CB 0.011 29.731 29.700 0.034 0.000 0.750 130 E HN 0.508 nan 8.360 nan 0.000 0.477 131 R N -0.313 120.193 120.500 0.010 0.000 2.073 131 R HA -0.072 4.258 4.340 -0.017 0.000 0.229 131 R C 2.280 178.572 176.300 -0.013 0.000 1.120 131 R CA 0.582 56.677 56.100 -0.008 0.000 0.967 131 R CB -0.120 30.163 30.300 -0.027 0.000 0.862 131 R HN 0.134 nan 8.270 nan 0.000 0.436 132 L N 0.257 121.469 121.223 -0.018 0.000 1.989 132 L HA -0.164 4.166 4.340 -0.017 0.000 0.211 132 L C 2.203 179.084 176.870 0.018 0.000 1.071 132 L CA 1.651 56.483 54.840 -0.013 0.000 0.749 132 L CB -1.002 41.054 42.059 -0.005 0.000 0.890 132 L HN 0.062 nan 8.230 nan 0.000 0.431 133 V N -0.084 119.852 119.914 0.037 0.000 2.546 133 V HA -0.271 3.839 4.120 -0.017 0.000 0.254 133 V C 2.659 178.769 176.094 0.028 0.000 1.076 133 V CA 1.432 63.756 62.300 0.041 0.000 1.087 133 V CB -1.270 30.583 31.823 0.050 0.000 0.674 133 V HN 0.504 nan 8.190 nan 0.000 0.470 134 A N -1.607 121.224 122.820 0.018 0.000 2.016 134 A HA -0.063 4.246 4.320 -0.017 0.000 0.217 134 A C 1.384 178.973 177.584 0.008 0.000 1.162 134 A CA 0.417 52.461 52.037 0.012 0.000 0.662 134 A CB -0.606 18.399 19.000 0.008 0.000 0.812 134 A HN 0.548 nan 8.150 nan 0.000 0.450 135 C N 1.071 120.374 119.300 0.004 0.000 2.550 135 C HA 0.048 4.498 4.460 -0.017 0.000 0.406 135 C C 1.531 176.524 174.990 0.004 0.000 1.366 135 C CA 0.129 59.147 59.018 0.000 0.000 1.712 135 C CB -0.160 27.577 27.740 -0.004 0.000 2.613 135 C HN 0.605 nan 8.230 nan 0.000 0.608 136 Q N 0.939 120.741 119.800 0.002 0.000 2.281 136 Q HA 0.131 4.461 4.340 -0.017 0.000 0.215 136 Q C 0.432 176.434 176.000 0.003 0.000 0.867 136 Q CA 0.366 56.171 55.803 0.004 0.000 0.940 136 Q CB 0.344 29.083 28.738 0.002 0.000 1.111 136 Q HN 0.933 nan 8.270 nan 0.000 0.513 137 S N -1.717 113.984 115.700 0.001 0.000 2.535 137 S HA 0.390 4.849 4.470 -0.017 0.000 0.272 137 S C -2.622 171.978 174.600 -0.001 0.000 1.149 137 S CA -1.074 57.127 58.200 0.001 0.000 0.888 137 S CB 2.255 65.455 63.200 -0.001 0.000 1.110 137 S HN -0.305 nan 8.310 nan 0.000 0.463 138 P HA -0.208 nan 4.420 nan 0.000 0.218 138 P C 1.415 178.711 177.300 -0.006 0.000 1.154 138 P CA 1.583 64.684 63.100 0.001 0.000 0.872 138 P CB 0.103 31.806 31.700 0.005 0.000 0.790 139 K N 0.489 120.885 120.400 -0.006 0.000 2.057 139 K HA -0.176 4.134 4.320 -0.017 0.000 0.207 139 K C 1.885 178.475 176.600 -0.016 0.000 1.049 139 K CA 1.669 57.950 56.287 -0.010 0.000 0.931 139 K CB -0.860 31.635 32.500 -0.008 0.000 0.714 139 K HN 0.167 nan 8.250 nan 0.000 0.440 140 E N -0.357 119.834 120.200 -0.015 0.000 2.118 140 E HA -0.164 4.176 4.350 -0.017 0.000 0.195 140 E C 1.893 178.476 176.600 -0.030 0.000 0.992 140 E CA 1.446 57.834 56.400 -0.020 0.000 0.804 140 E CB -0.052 29.639 29.700 -0.016 0.000 0.741 140 E HN 0.091 nan 8.360 nan 0.000 0.458 141 V N 1.180 121.077 119.914 -0.028 0.000 2.307 141 V HA -0.222 3.888 4.120 -0.017 0.000 0.245 141 V C 2.210 178.274 176.094 -0.051 0.000 1.045 141 V CA 1.116 63.391 62.300 -0.042 0.000 1.024 141 V CB -0.350 31.456 31.823 -0.028 0.000 0.651 141 V HN 0.219 nan 8.190 nan 0.000 0.449 142 L N -0.094 121.106 121.223 -0.037 0.000 2.079 142 L HA -0.100 4.230 4.340 -0.017 0.000 0.210 142 L C 1.452 178.297 176.870 -0.041 0.000 1.081 142 L CA 1.219 56.036 54.840 -0.037 0.000 0.752 142 L CB -1.109 40.936 42.059 -0.024 0.000 0.896 142 L HN 0.438 nan 8.230 nan 0.000 0.433 146 E N 2.078 122.246 120.200 -0.054 0.000 2.028 146 E HA -0.218 4.122 4.350 -0.017 0.000 0.191 146 E C 1.905 178.484 176.600 -0.034 0.000 0.988 146 E CA 2.142 58.519 56.400 -0.039 0.000 0.799 146 E CB -0.192 29.488 29.700 -0.033 0.000 0.755 146 E HN 0.639 nan 8.360 nan 0.000 0.447 147 E N -0.176 120.002 120.200 -0.037 0.000 2.333 147 E HA -0.203 4.137 4.350 -0.017 0.000 0.200 147 E C 1.434 178.016 176.600 -0.031 0.000 1.010 147 E CA 1.139 57.520 56.400 -0.032 0.000 0.841 147 E CB -0.242 29.436 29.700 -0.036 0.000 0.757 147 E HN 0.266 nan 8.360 nan 0.000 0.508 148 S N -0.404 115.272 115.700 -0.041 0.000 2.562 148 S HA 0.009 4.469 4.470 -0.017 0.000 0.221 148 S C 1.452 176.051 174.600 -0.002 0.000 0.975 148 S CA 0.238 58.416 58.200 -0.036 0.000 0.918 148 S CB 0.049 63.206 63.200 -0.071 0.000 0.772 148 S HN 0.185 nan 8.310 nan 0.000 0.531 149 K N 1.160 121.560 120.400 -0.000 0.000 2.432 149 K HA 0.032 4.342 4.320 -0.017 0.000 0.196 149 K C -0.535 176.094 176.600 0.048 0.000 1.038 149 K CA 0.738 57.037 56.287 0.020 0.000 0.986 149 K CB 0.045 32.541 32.500 -0.007 0.000 0.782 149 K HN 0.533 nan 8.250 nan 0.000 0.485 150 D N 0.292 120.717 120.400 0.041 0.000 2.479 150 D HA 0.038 4.668 4.640 -0.017 0.000 0.218 150 D C 0.055 176.409 176.300 0.089 0.000 1.131 150 D CA 0.016 54.053 54.000 0.061 0.000 0.916 150 D CB 1.678 42.495 40.800 0.029 0.000 1.022 150 D HN -0.132 nan 8.370 nan 0.000 0.515 151 S N 1.972 117.769 115.700 0.162 0.000 3.627 151 S HA 0.256 4.716 4.470 -0.017 0.000 0.190 151 S C -2.000 172.621 174.600 0.035 0.000 0.880 151 S CA -0.179 58.077 58.200 0.094 0.000 0.894 151 S CB -0.614 62.627 63.200 0.068 0.000 1.095 151 S HN 0.313 nan 8.310 nan 0.000 0.655 152 P HA 0.563 nan 4.420 nan 0.000 0.295 152 P C -1.706 175.314 177.300 -0.466 0.000 1.354 152 P CA -0.145 62.702 63.100 -0.421 0.000 0.814 152 P CB 0.543 31.820 31.700 -0.706 0.000 0.935 153 Y N 0.000 120.304 120.300 0.006 0.000 2.660 153 Y HA 0.000 4.540 4.550 -0.017 0.000 0.201 153 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 153 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 153 Y HN 0.000 nan 8.280 nan 0.000 0.758