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 1nmm_1_D DATA FIRST_RESID 131 DATA SEQUENCE LTAcPEESPL LVGPMLIEFN IPVDLKLVEQ QNPKVKLGGR YTPMDcISPH DATA SEQUENCE KVAIIIPFRN RQEHLKYWLY YLHPILQRQQ LDYGIYVINQ AGESMFNRAK DATA SEQUENCE LLNVGFKEAL KDYDYNcFVF SDVDLIPMND HNTYRcFSQP RHISVAMDKF DATA SEQUENCE GFSLPYVQYF GGVSALSKQQ FLSINGFPNN YWGWGGEDDD IYNRLAFRGM DATA SEQUENCE SVSRPNAVIG KTRMIRHSRD KKNEPNPQRF DRIAHTKETM LSDGLNSLTY DATA SEQUENCE MVLEVQRYPL YTKITVDIGT PS 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 131 L HA 0.000 nan 4.340 nan 0.000 0.249 131 L C 0.000 176.863 176.870 -0.012 0.000 1.165 131 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 131 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 132 T N 1.000 115.548 114.554 -0.009 0.000 2.897 132 T HA 0.701 5.050 4.350 -0.001 0.000 0.278 132 T C 0.151 174.844 174.700 -0.011 0.000 0.981 132 T CA -0.218 61.877 62.100 -0.009 0.000 0.973 132 T CB 1.563 70.428 68.868 -0.004 0.000 1.092 132 T HN 0.635 nan 8.240 nan 0.000 0.543 133 A N 0.278 123.090 122.820 -0.014 0.000 2.425 133 A HA 0.419 4.738 4.320 -0.001 0.000 0.249 133 A C 0.684 178.264 177.584 -0.008 0.000 1.084 133 A CA -0.658 51.367 52.037 -0.020 0.000 0.781 133 A CB -0.501 18.482 19.000 -0.028 0.000 1.019 133 A HN 0.980 nan 8.150 nan 0.000 0.490 134 c N 3.587 122.184 118.600 -0.004 0.000 2.703 134 c HA 0.334 4.903 4.570 -0.001 0.000 0.411 134 c C -1.262 172.840 174.090 0.020 0.000 1.290 134 c CA -0.500 55.840 56.329 0.018 0.000 2.054 134 c CB -0.593 41.941 42.510 0.040 0.000 2.732 134 c HN 0.781 nan 8.230 nan 0.000 0.650 135 P HA 0.060 nan 4.420 nan 0.000 0.270 135 P C 0.372 177.702 177.300 0.049 0.000 1.223 135 P CA 0.264 63.385 63.100 0.034 0.000 0.785 135 P CB 0.602 32.323 31.700 0.035 0.000 0.923 136 E N 0.788 121.018 120.200 0.050 0.000 2.070 136 E HA -0.213 4.136 4.350 -0.001 0.000 0.197 136 E C 0.629 177.279 176.600 0.083 0.000 1.004 136 E CA 1.513 57.954 56.400 0.068 0.000 0.805 136 E CB 0.058 29.795 29.700 0.061 0.000 0.744 136 E HN 0.642 nan 8.360 nan 0.000 0.451 137 E N -0.486 119.757 120.200 0.071 0.000 2.222 137 E HA 0.289 4.638 4.350 -0.001 0.000 0.267 137 E C -1.257 175.371 176.600 0.047 0.000 0.884 137 E CA -0.616 55.825 56.400 0.070 0.000 0.764 137 E CB 1.558 31.312 29.700 0.089 0.000 1.169 137 E HN 0.049 nan 8.360 nan 0.000 0.413 138 S N 3.925 119.639 115.700 0.023 0.000 2.549 138 S HA 0.183 4.652 4.470 -0.001 0.000 0.279 138 S C -1.479 173.115 174.600 -0.011 0.000 1.321 138 S CA -1.142 57.061 58.200 0.005 0.000 1.054 138 S CB 0.866 64.058 63.200 -0.014 0.000 0.899 138 S HN 0.567 nan 8.310 nan 0.000 0.497 139 P HA 0.126 nan 4.420 nan 0.000 0.255 139 P C 0.760 178.053 177.300 -0.011 0.000 1.248 139 P CA 0.302 63.405 63.100 0.004 0.000 0.807 139 P CB 0.073 31.782 31.700 0.014 0.000 1.150 140 L N -1.323 119.883 121.223 -0.027 0.000 2.558 140 L HA 0.104 4.443 4.340 -0.001 0.000 0.225 140 L C 0.713 177.540 176.870 -0.071 0.000 1.128 140 L CA -0.329 54.488 54.840 -0.038 0.000 0.868 140 L CB -0.535 41.505 42.059 -0.032 0.000 1.006 140 L HN -0.090 nan 8.230 nan 0.000 0.454 141 L N 0.895 122.048 121.223 -0.116 0.000 2.540 141 L HA -0.066 4.274 4.340 -0.001 0.000 0.276 141 L C 1.229 178.037 176.870 -0.104 0.000 1.212 141 L CA 0.670 55.391 54.840 -0.199 0.000 0.893 141 L CB 0.908 42.681 42.059 -0.477 0.000 1.138 141 L HN -0.017 nan 8.230 nan 0.000 0.491 142 V N 0.505 120.369 119.914 -0.083 0.000 3.661 142 V HA 0.654 4.774 4.120 -0.001 0.000 0.271 142 V C 1.106 177.216 176.094 0.027 0.000 1.315 142 V CA 0.600 62.887 62.300 -0.021 0.000 1.072 142 V CB -0.278 31.524 31.823 -0.035 0.000 0.830 142 V HN 1.093 nan 8.190 nan 0.000 0.443 143 G N 1.427 110.257 108.800 0.050 0.000 2.496 143 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.243 143 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.243 143 G C -2.555 172.369 174.900 0.040 0.000 1.176 143 G CA -0.160 45.030 45.100 0.150 0.000 0.940 143 G HN 0.637 nan 8.290 nan 0.000 0.573 144 P HA 0.350 nan 4.420 nan 0.000 0.267 144 P C -0.317 176.950 177.300 -0.054 0.000 1.205 144 P CA 0.696 63.771 63.100 -0.042 0.000 0.765 144 P CB 0.452 32.115 31.700 -0.061 0.000 0.828 145 M N 2.472 122.025 119.600 -0.079 0.000 2.662 145 M HA 0.377 4.857 4.480 -0.001 0.000 0.310 145 M C -0.251 175.986 176.300 -0.106 0.000 1.204 145 M CA -1.302 53.949 55.300 -0.081 0.000 0.891 145 M CB 2.029 34.574 32.600 -0.092 0.000 1.732 145 M HN 0.116 nan 8.290 nan 0.000 0.467 146 L N 3.350 124.525 121.223 -0.080 0.000 2.283 146 L HA 0.443 4.783 4.340 -0.001 0.000 0.287 146 L C -1.283 175.492 176.870 -0.159 0.000 1.073 146 L CA 0.032 54.815 54.840 -0.094 0.000 0.822 146 L CB 0.184 42.218 42.059 -0.041 0.000 1.186 146 L HN 0.436 nan 8.230 nan 0.000 0.436 147 I N 5.500 125.885 120.570 -0.309 0.000 2.359 147 I HA 0.432 4.601 4.170 -0.001 0.000 0.284 147 I C -0.015 175.685 176.117 -0.695 0.000 1.018 147 I CA -0.203 60.709 61.300 -0.647 0.000 1.173 147 I CB 0.738 38.311 38.000 -0.711 0.000 1.326 147 I HN 0.677 nan 8.210 nan 0.000 0.462 148 E N 5.184 125.026 120.200 -0.596 0.000 2.336 148 E HA 0.506 4.855 4.350 -0.001 0.000 0.267 148 E C -1.070 175.072 176.600 -0.764 0.000 0.906 148 E CA -0.570 55.444 56.400 -0.644 0.000 0.781 148 E CB 2.393 31.965 29.700 -0.213 0.000 1.261 148 E HN 0.334 nan 8.360 nan 0.000 0.436 149 F N 0.992 120.854 119.950 -0.146 0.000 2.881 149 F HA 0.285 4.811 4.527 -0.001 0.000 0.343 149 F C 1.134 176.864 175.800 -0.117 0.000 1.233 149 F CA -0.414 57.314 58.000 -0.453 0.000 1.262 149 F CB 0.197 38.734 39.000 -0.772 0.000 0.980 149 F HN 0.250 nan 8.300 nan 0.000 0.506 150 N N 1.578 120.331 118.700 0.089 0.000 2.197 150 N HA 0.058 4.797 4.740 -0.001 0.000 0.184 150 N C 0.858 176.457 175.510 0.148 0.000 1.030 150 N CA 0.815 53.926 53.050 0.102 0.000 0.851 150 N CB 0.214 38.728 38.487 0.045 0.000 1.003 150 N HN 0.342 nan 8.380 nan 0.000 0.430 151 I N 1.078 121.731 120.570 0.137 0.000 2.441 151 I HA 0.355 4.524 4.170 -0.001 0.000 0.287 151 I C -2.450 173.719 176.117 0.086 0.000 1.049 151 I CA -1.895 59.452 61.300 0.077 0.000 1.381 151 I CB 0.536 38.531 38.000 -0.008 0.000 1.409 151 I HN -0.227 nan 8.210 nan 0.000 0.523 152 P HA 0.141 nan 4.420 nan 0.000 0.271 152 P C -0.320 176.835 177.300 -0.241 0.000 1.216 152 P CA -0.325 62.713 63.100 -0.104 0.000 0.776 152 P CB 1.185 32.853 31.700 -0.054 0.000 0.881 153 V N -0.395 119.271 119.914 -0.412 0.000 2.713 153 V HA 0.573 4.692 4.120 -0.001 0.000 0.307 153 V C -0.451 175.509 176.094 -0.224 0.000 1.052 153 V CA -0.693 61.370 62.300 -0.394 0.000 0.967 153 V CB 1.847 33.351 31.823 -0.531 0.000 1.019 153 V HN 0.395 nan 8.190 nan 0.000 0.459 154 D N 2.113 122.424 120.400 -0.148 0.000 2.440 154 D HA 0.447 5.086 4.640 -0.001 0.000 0.239 154 D C 0.909 177.192 176.300 -0.028 0.000 1.084 154 D CA -0.514 53.441 54.000 -0.075 0.000 0.843 154 D CB 1.539 42.306 40.800 -0.054 0.000 1.097 154 D HN 0.603 nan 8.370 nan 0.000 0.531 155 L N 3.037 124.253 121.223 -0.011 0.000 2.187 155 L HA -0.144 4.196 4.340 -0.001 0.000 0.213 155 L C 2.176 179.066 176.870 0.033 0.000 1.100 155 L CA 0.778 55.637 54.840 0.032 0.000 0.765 155 L CB -0.279 41.802 42.059 0.038 0.000 0.904 155 L HN 0.487 nan 8.230 nan 0.000 0.437 156 K N -0.187 120.222 120.400 0.015 0.000 2.148 156 K HA -0.102 4.218 4.320 -0.001 0.000 0.204 156 K C 2.012 178.622 176.600 0.017 0.000 1.050 156 K CA 0.878 57.174 56.287 0.015 0.000 0.942 156 K CB -0.167 32.338 32.500 0.007 0.000 0.724 156 K HN 0.241 nan 8.250 nan 0.000 0.446 157 L N 0.775 122.009 121.223 0.018 0.000 2.095 157 L HA -0.096 4.243 4.340 -0.001 0.000 0.204 157 L C 2.192 179.094 176.870 0.053 0.000 1.080 157 L CA 1.079 55.936 54.840 0.028 0.000 0.759 157 L CB -0.566 41.505 42.059 0.019 0.000 0.914 157 L HN -0.127 nan 8.230 nan 0.000 0.439 158 V N -0.221 119.741 119.914 0.080 0.000 2.407 158 V HA -0.278 3.841 4.120 -0.001 0.000 0.248 158 V C 2.459 178.576 176.094 0.038 0.000 1.055 158 V CA 1.640 64.001 62.300 0.100 0.000 1.049 158 V CB -0.523 31.393 31.823 0.155 0.000 0.662 158 V HN 0.449 nan 8.190 nan 0.000 0.455 159 E N -0.151 120.067 120.200 0.030 0.000 2.058 159 E HA -0.308 4.042 4.350 -0.001 0.000 0.194 159 E C 2.371 178.967 176.600 -0.008 0.000 0.997 159 E CA 1.702 58.104 56.400 0.002 0.000 0.801 159 E CB -0.116 29.592 29.700 0.013 0.000 0.746 159 E HN 0.650 nan 8.360 nan 0.000 0.450 160 Q N -0.041 119.761 119.800 0.003 0.000 2.167 160 Q HA -0.196 4.144 4.340 -0.001 0.000 0.202 160 Q C 1.955 177.952 176.000 -0.005 0.000 0.970 160 Q CA 1.244 57.046 55.803 -0.000 0.000 0.855 160 Q CB 0.142 28.883 28.738 0.005 0.000 0.911 160 Q HN 0.357 nan 8.270 nan 0.000 0.438 161 Q N -0.345 119.453 119.800 -0.003 0.000 2.378 161 Q HA 0.013 4.353 4.340 -0.001 0.000 0.205 161 Q C 0.004 175.983 176.000 -0.035 0.000 0.954 161 Q CA 0.463 56.257 55.803 -0.016 0.000 0.901 161 Q CB 0.414 29.144 28.738 -0.014 0.000 0.981 161 Q HN 0.300 nan 8.270 nan 0.000 0.483 162 N N 0.809 119.485 118.700 -0.041 0.000 2.757 162 N HA 0.124 4.863 4.740 -0.001 0.000 0.296 162 N C -2.223 173.258 175.510 -0.048 0.000 1.874 162 N CA -0.827 52.186 53.050 -0.062 0.000 0.885 162 N CB 1.222 39.641 38.487 -0.113 0.000 1.242 162 N HN 0.114 nan 8.380 nan 0.000 0.488 163 P HA -0.112 nan 4.420 nan 0.000 0.221 163 P C 0.755 178.058 177.300 0.005 0.000 1.145 163 P CA 1.071 64.165 63.100 -0.010 0.000 0.795 163 P CB 0.527 32.224 31.700 -0.004 0.000 0.775 164 K N -0.552 119.872 120.400 0.041 0.000 2.459 164 K HA 0.096 4.415 4.320 -0.001 0.000 0.193 164 K C 0.564 177.239 176.600 0.124 0.000 1.030 164 K CA 0.113 56.464 56.287 0.106 0.000 1.026 164 K CB -0.346 32.313 32.500 0.264 0.000 0.809 164 K HN 0.025 nan 8.250 nan 0.000 0.504 165 V N 2.609 122.546 119.914 0.038 0.000 2.508 165 V HA 0.067 4.186 4.120 -0.001 0.000 0.281 165 V C 0.314 176.377 176.094 -0.052 0.000 1.041 165 V CA -0.371 61.915 62.300 -0.023 0.000 1.016 165 V CB 0.868 32.556 31.823 -0.225 0.000 0.984 165 V HN 0.152 nan 8.190 nan 0.000 0.478 166 K N 3.816 124.178 120.400 -0.062 0.000 2.095 166 K HA 0.454 4.773 4.320 -0.001 0.000 0.252 166 K C -0.227 176.335 176.600 -0.064 0.000 0.977 166 K CA -0.989 55.255 56.287 -0.071 0.000 0.900 166 K CB 1.181 33.623 32.500 -0.097 0.000 1.060 166 K HN 0.434 nan 8.250 nan 0.000 0.449 167 L N 1.983 123.171 121.223 -0.059 0.000 2.769 167 L HA -0.176 4.163 4.340 -0.001 0.000 0.293 167 L C 0.849 177.679 176.870 -0.066 0.000 1.224 167 L CA 2.448 57.254 54.840 -0.058 0.000 0.906 167 L CB -1.013 41.009 42.059 -0.061 0.000 1.193 167 L HN 1.059 nan 8.230 nan 0.000 0.488 168 G N 2.983 111.743 108.800 -0.068 0.000 2.175 168 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.244 168 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.244 168 G C 1.033 175.903 174.900 -0.049 0.000 0.982 168 G CA 0.364 45.411 45.100 -0.089 0.000 0.641 168 G HN 2.171 nan 8.290 nan 0.000 0.527 169 G N -0.891 107.925 108.800 0.027 0.000 2.256 169 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.272 169 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.272 169 G C 0.117 175.069 174.900 0.087 0.000 1.076 169 G CA 0.783 45.979 45.100 0.160 0.000 0.882 169 G HN 0.834 nan 8.290 nan 0.000 0.497 170 R N -0.875 119.595 120.500 -0.050 0.000 2.532 170 R HA 0.699 5.039 4.340 -0.001 0.000 0.295 170 R C -0.931 175.232 176.300 -0.229 0.000 0.968 170 R CA -0.808 55.193 56.100 -0.165 0.000 0.916 170 R CB 1.867 32.064 30.300 -0.172 0.000 1.124 170 R HN 0.450 nan 8.270 nan 0.000 0.463 171 Y N -0.174 119.778 120.300 -0.581 0.000 2.479 171 Y HA 0.357 4.906 4.550 -0.001 0.000 0.338 171 Y C -1.384 174.306 175.900 -0.351 0.000 1.055 171 Y CA -0.296 57.513 58.100 -0.484 0.000 1.023 171 Y CB 2.373 40.474 38.460 -0.599 0.000 1.287 171 Y HN 0.492 nan 8.280 nan 0.000 0.447 172 T N 7.634 121.589 114.554 -0.999 0.000 2.928 172 T HA 0.364 4.713 4.350 -0.001 0.000 0.296 172 T C -2.971 171.216 174.700 -0.855 0.000 1.000 172 T CA -1.417 60.301 62.100 -0.637 0.000 0.989 172 T CB 1.779 70.431 68.868 -0.360 0.000 1.005 172 T HN 0.368 nan 8.240 nan 0.000 0.442 173 P HA 0.111 nan 4.420 nan 0.000 0.264 173 P C 0.814 178.009 177.300 -0.175 0.000 1.193 173 P CA -0.046 62.940 63.100 -0.190 0.000 0.763 173 P CB 0.294 32.029 31.700 0.059 0.000 0.810 174 M N 0.369 119.889 119.600 -0.134 0.000 2.495 174 M HA 0.158 4.638 4.480 -0.001 0.000 0.237 174 M C 0.558 176.836 176.300 -0.038 0.000 1.131 174 M CA 0.940 56.184 55.300 -0.093 0.000 1.032 174 M CB 0.005 32.557 32.600 -0.081 0.000 1.513 174 M HN 0.027 nan 8.290 nan 0.000 0.488 175 D N 1.125 121.518 120.400 -0.011 0.000 2.277 175 D HA 0.108 4.747 4.640 -0.001 0.000 0.209 175 D C 0.354 176.658 176.300 0.006 0.000 0.970 175 D CA 0.828 54.834 54.000 0.010 0.000 0.874 175 D CB 0.773 41.596 40.800 0.038 0.000 0.982 175 D HN 0.671 nan 8.370 nan 0.000 0.504 176 c N -1.488 117.115 118.600 0.004 0.000 3.284 176 c HA 0.576 5.145 4.570 -0.001 0.000 0.348 176 c C -0.624 173.464 174.090 -0.004 0.000 1.448 176 c CA -1.456 54.875 56.329 0.002 0.000 1.223 176 c CB 0.458 42.977 42.510 0.015 0.000 1.588 176 c HN 0.007 nan 8.230 nan 0.000 0.451 177 I N 2.595 123.159 120.570 -0.011 0.000 2.304 177 I HA 0.402 4.571 4.170 -0.001 0.000 0.291 177 I C 0.520 176.622 176.117 -0.025 0.000 1.018 177 I CA 0.386 61.675 61.300 -0.019 0.000 1.260 177 I CB 1.446 39.430 38.000 -0.027 0.000 1.390 177 I HN 0.776 nan 8.210 nan 0.000 0.475 178 S N 8.227 123.920 115.700 -0.011 0.000 2.513 178 S HA 0.392 4.861 4.470 -0.001 0.000 0.276 178 S C -1.163 173.374 174.600 -0.105 0.000 1.254 178 S CA -1.285 56.898 58.200 -0.029 0.000 1.053 178 S CB 1.040 64.285 63.200 0.075 0.000 0.958 178 S HN 0.512 nan 8.310 nan 0.000 0.491 179 P HA 0.095 nan 4.420 nan 0.000 0.251 179 P C -0.559 176.551 177.300 -0.316 0.000 1.223 179 P CA 0.256 63.164 63.100 -0.319 0.000 0.796 179 P CB 0.001 31.460 31.700 -0.403 0.000 1.068 180 H N 1.377 120.468 119.070 0.035 0.000 2.741 180 H HA 0.324 4.879 4.556 -0.001 0.000 0.282 180 H C 0.069 175.463 175.328 0.111 0.000 1.122 180 H CA -0.337 55.740 56.048 0.049 0.000 1.293 180 H CB 0.483 30.270 29.762 0.042 0.000 1.415 180 H HN 0.082 nan 8.280 nan 0.000 0.472 181 K N 3.164 123.677 120.400 0.189 0.000 2.300 181 K HA 0.321 4.640 4.320 -0.001 0.000 0.264 181 K C -0.479 176.307 176.600 0.311 0.000 1.083 181 K CA -0.426 56.018 56.287 0.262 0.000 0.958 181 K CB 1.160 33.729 32.500 0.114 0.000 1.318 181 K HN 0.198 nan 8.250 nan 0.000 0.448 182 V N 2.246 122.371 119.914 0.352 0.000 2.394 182 V HA 0.416 4.535 4.120 -0.001 0.000 0.282 182 V C 0.068 176.159 176.094 -0.006 0.000 1.031 182 V CA -1.017 61.361 62.300 0.131 0.000 0.881 182 V CB 1.351 33.262 31.823 0.147 0.000 0.982 182 V HN 0.725 nan 8.190 nan 0.000 0.451 183 A N 6.560 129.016 122.820 -0.607 0.000 2.260 183 A HA 0.773 5.092 4.320 -0.001 0.000 0.308 183 A C -0.369 177.072 177.584 -0.238 0.000 1.254 183 A CA -0.442 51.142 52.037 -0.756 0.000 0.874 183 A CB 0.171 18.362 19.000 -1.348 0.000 1.153 183 A HN 0.807 nan 8.150 nan 0.000 0.527 184 I N 4.532 125.134 120.570 0.052 0.000 2.307 184 I HA 0.220 4.389 4.170 -0.001 0.000 0.289 184 I C -0.615 175.567 176.117 0.107 0.000 1.021 184 I CA -0.450 60.904 61.300 0.090 0.000 1.224 184 I CB 0.907 39.049 38.000 0.238 0.000 1.376 184 I HN 0.410 nan 8.210 nan 0.000 0.470 185 I N 7.828 128.416 120.570 0.031 0.000 2.321 185 I HA 0.401 4.570 4.170 -0.001 0.000 0.291 185 I C 0.037 176.208 176.117 0.090 0.000 0.998 185 I CA -0.487 60.872 61.300 0.098 0.000 1.227 185 I CB 1.059 39.148 38.000 0.149 0.000 1.368 185 I HN 0.433 nan 8.210 nan 0.000 0.466 186 I N 8.311 128.899 120.570 0.029 0.000 2.411 186 I HA 0.285 4.454 4.170 -0.001 0.000 0.284 186 I C -2.272 173.914 176.117 0.115 0.000 1.012 186 I CA -1.863 59.423 61.300 -0.023 0.000 1.119 186 I CB 2.186 40.004 38.000 -0.303 0.000 1.261 186 I HN 0.249 nan 8.210 nan 0.000 0.448 187 P HA 0.182 nan 4.420 nan 0.000 0.271 187 P C -1.051 176.551 177.300 0.505 0.000 1.216 187 P CA 0.140 63.431 63.100 0.318 0.000 0.776 187 P CB 0.921 32.795 31.700 0.289 0.000 0.881 188 F N 2.329 122.493 119.950 0.355 0.000 2.665 188 F HA 0.598 5.124 4.527 -0.001 0.000 0.308 188 F C -1.149 174.792 175.800 0.233 0.000 1.112 188 F CA -0.835 57.293 58.000 0.213 0.000 0.972 188 F CB 2.173 41.220 39.000 0.079 0.000 1.295 188 F HN 0.289 nan 8.300 nan 0.000 0.440 189 R N 4.612 124.674 120.500 -0.730 0.000 2.658 189 R HA 0.254 4.593 4.340 -0.001 0.000 0.287 189 R C -0.943 174.853 176.300 -0.839 0.000 1.209 189 R CA -0.426 55.332 56.100 -0.571 0.000 1.046 189 R CB 0.856 31.087 30.300 -0.114 0.000 1.247 189 R HN 0.843 nan 8.270 nan 0.000 0.405 190 N N 2.463 120.728 118.700 -0.725 0.000 2.714 190 N HA -0.196 4.543 4.740 -0.001 0.000 0.252 190 N C -1.143 174.051 175.510 -0.527 0.000 1.014 190 N CA 0.875 53.661 53.050 -0.441 0.000 0.735 190 N CB -0.014 38.334 38.487 -0.231 0.000 0.924 190 N HN 0.639 nan 8.380 nan 0.000 0.540 191 R N 0.563 120.608 120.500 -0.758 0.000 2.795 191 R HA 0.126 4.466 4.340 -0.001 0.000 0.320 191 R C 0.838 177.146 176.300 0.013 0.000 1.223 191 R CA -0.395 55.424 56.100 -0.469 0.000 1.305 191 R CB 0.600 30.569 30.300 -0.553 0.000 1.318 191 R HN 0.382 nan 8.270 nan 0.000 0.636 192 Q N 0.975 120.853 119.800 0.131 0.000 2.124 192 Q HA -0.125 4.215 4.340 -0.001 0.000 0.202 192 Q C 1.372 177.454 176.000 0.137 0.000 0.977 192 Q CA 1.767 57.709 55.803 0.233 0.000 0.850 192 Q CB 0.345 29.181 28.738 0.163 0.000 0.901 192 Q HN 0.183 nan 8.270 nan 0.000 0.429 193 E N -0.646 119.612 120.200 0.096 0.000 2.110 193 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 193 E C 1.935 178.739 176.600 0.341 0.000 0.988 193 E CA 1.157 57.642 56.400 0.143 0.000 0.804 193 E CB -0.259 29.541 29.700 0.167 0.000 0.745 193 E HN 0.539 nan 8.360 nan 0.000 0.458 194 H N 0.597 119.794 119.070 0.212 0.000 2.326 194 H HA -0.013 4.542 4.556 -0.001 0.000 0.301 194 H C 2.191 177.690 175.328 0.285 0.000 1.081 194 H CA 0.637 56.834 56.048 0.247 0.000 1.334 194 H CB -0.598 29.241 29.762 0.128 0.000 1.385 194 H HN 0.079 nan 8.280 nan 0.000 0.504 195 L N 0.614 122.041 121.223 0.341 0.000 2.079 195 L HA -0.220 4.119 4.340 -0.001 0.000 0.210 195 L C 1.988 178.966 176.870 0.181 0.000 1.081 195 L CA 1.555 56.505 54.840 0.182 0.000 0.752 195 L CB -0.174 41.857 42.059 -0.047 0.000 0.896 195 L HN 0.273 nan 8.230 nan 0.000 0.433 196 K N -0.978 119.492 120.400 0.117 0.000 2.057 196 K HA -0.209 4.110 4.320 -0.001 0.000 0.207 196 K C 1.962 178.633 176.600 0.117 0.000 1.049 196 K CA 1.678 57.986 56.287 0.035 0.000 0.931 196 K CB -0.326 32.103 32.500 -0.118 0.000 0.714 196 K HN 0.314 nan 8.250 nan 0.000 0.440 197 Y N -0.773 119.681 120.300 0.256 0.000 2.242 197 Y HA -0.252 4.298 4.550 -0.001 0.000 0.291 197 Y C 2.335 178.506 175.900 0.451 0.000 1.137 197 Y CA 0.927 59.245 58.100 0.362 0.000 1.181 197 Y CB -0.262 38.475 38.460 0.460 0.000 0.989 197 Y HN 0.239 nan 8.280 nan 0.000 0.527 198 W N 0.782 122.301 121.300 0.365 0.000 2.333 198 W HA -0.251 4.408 4.660 -0.001 0.000 0.316 198 W C 1.830 178.440 176.519 0.152 0.000 1.215 198 W CA 1.968 59.458 57.345 0.242 0.000 1.278 198 W CB -0.462 29.075 29.460 0.128 0.000 1.154 198 W HN -0.036 nan 8.180 nan 0.000 0.486 199 L N -0.861 120.656 121.223 0.489 0.000 2.017 199 L HA -0.263 4.076 4.340 -0.001 0.000 0.208 199 L C 2.438 179.418 176.870 0.184 0.000 1.073 199 L CA 1.762 56.801 54.840 0.332 0.000 0.745 199 L CB -1.504 40.762 42.059 0.345 0.000 0.894 199 L HN 0.090 nan 8.230 nan 0.000 0.432 200 Y N -0.244 120.082 120.300 0.044 0.000 2.151 200 Y HA -0.336 4.213 4.550 -0.001 0.000 0.284 200 Y C 2.285 178.052 175.900 -0.221 0.000 1.166 200 Y CA 1.694 59.728 58.100 -0.111 0.000 1.163 200 Y CB -0.396 37.934 38.460 -0.217 0.000 0.974 200 Y HN 0.068 nan 8.280 nan 0.000 0.511 201 Y N -1.694 118.550 120.300 -0.093 0.000 2.301 201 Y HA -0.113 4.436 4.550 -0.001 0.000 0.295 201 Y C 2.263 177.903 175.900 -0.433 0.000 1.119 201 Y CA 0.329 58.253 58.100 -0.292 0.000 1.162 201 Y CB -0.092 38.282 38.460 -0.144 0.000 1.046 201 Y HN 0.056 nan 8.280 nan 0.000 0.538 202 L N -0.594 120.345 121.223 -0.473 0.000 2.156 202 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 202 L C 2.190 178.726 176.870 -0.557 0.000 1.095 202 L CA 1.677 56.059 54.840 -0.764 0.000 0.770 202 L CB -1.284 39.842 42.059 -1.555 0.000 0.914 202 L HN 0.393 nan 8.230 nan 0.000 0.439 203 H N 0.147 119.031 119.070 -0.310 0.000 2.319 203 H HA -0.095 4.461 4.556 -0.001 0.000 0.299 203 H C -0.307 174.888 175.328 -0.223 0.000 1.092 203 H CA 1.615 57.562 56.048 -0.169 0.000 1.302 203 H CB -1.341 28.405 29.762 -0.026 0.000 1.373 203 H HN 0.232 nan 8.280 nan 0.000 0.497 204 P HA -0.098 nan 4.420 nan 0.000 0.217 204 P C 1.794 178.970 177.300 -0.207 0.000 1.150 204 P CA 1.097 64.097 63.100 -0.168 0.000 0.832 204 P CB -0.076 31.504 31.700 -0.200 0.000 0.787 205 I N -1.388 119.024 120.570 -0.264 0.000 2.202 205 I HA -0.224 3.945 4.170 -0.001 0.000 0.242 205 I C 2.223 178.147 176.117 -0.322 0.000 1.091 205 I CA 1.373 62.494 61.300 -0.297 0.000 1.368 205 I CB -0.708 37.064 38.000 -0.381 0.000 1.058 205 I HN -0.122 nan 8.210 nan 0.000 0.410 206 L N 0.012 120.978 121.223 -0.428 0.000 2.083 206 L HA -0.248 4.091 4.340 -0.001 0.000 0.209 206 L C 2.602 179.332 176.870 -0.232 0.000 1.083 206 L CA 1.434 55.985 54.840 -0.483 0.000 0.752 206 L CB -0.615 40.817 42.059 -1.045 0.000 0.899 206 L HN 0.325 nan 8.230 nan 0.000 0.433 207 Q N -0.415 119.246 119.800 -0.232 0.000 2.119 207 Q HA -0.151 4.188 4.340 -0.001 0.000 0.201 207 Q C 2.352 178.263 176.000 -0.149 0.000 0.972 207 Q CA 1.125 56.718 55.803 -0.349 0.000 0.847 207 Q CB -0.041 28.349 28.738 -0.579 0.000 0.903 207 Q HN 0.428 nan 8.270 nan 0.000 0.433 208 R N 0.499 120.915 120.500 -0.140 0.000 2.115 208 R HA -0.106 4.234 4.340 -0.001 0.000 0.230 208 R C 1.897 178.160 176.300 -0.061 0.000 1.111 208 R CA 0.961 57.006 56.100 -0.092 0.000 0.976 208 R CB -0.004 30.224 30.300 -0.120 0.000 0.870 208 R HN 0.322 nan 8.270 nan 0.000 0.445 209 Q N 0.548 120.304 119.800 -0.073 0.000 2.515 209 Q HA -0.073 4.267 4.340 -0.001 0.000 0.212 209 Q C -0.274 175.765 176.000 0.065 0.000 0.970 209 Q CA 0.284 56.069 55.803 -0.030 0.000 0.941 209 Q CB 0.267 28.966 28.738 -0.064 0.000 0.998 209 Q HN 0.259 nan 8.270 nan 0.000 0.518 210 Q N 0.047 119.913 119.800 0.109 0.000 2.463 210 Q HA -0.199 4.141 4.340 -0.001 0.000 0.299 210 Q C -1.063 175.098 176.000 0.268 0.000 1.353 210 Q CA 0.283 56.207 55.803 0.202 0.000 0.828 210 Q CB -1.837 26.985 28.738 0.140 0.000 1.157 210 Q HN 0.393 nan 8.270 nan 0.000 0.436 211 L N -0.120 121.311 121.223 0.347 0.000 2.334 211 L HA 0.456 4.795 4.340 -0.001 0.000 0.275 211 L C 0.431 177.612 176.870 0.518 0.000 1.036 211 L CA -0.862 54.224 54.840 0.410 0.000 0.807 211 L CB 0.973 43.249 42.059 0.361 0.000 1.231 211 L HN -0.031 nan 8.230 nan 0.000 0.438 212 D N 1.950 122.574 120.400 0.373 0.000 2.479 212 D HA 0.261 4.900 4.640 -0.001 0.000 0.218 212 D C -1.009 175.499 176.300 0.347 0.000 1.131 212 D CA -0.098 54.050 54.000 0.246 0.000 0.916 212 D CB 0.077 40.988 40.800 0.184 0.000 1.022 212 D HN 0.309 nan 8.370 nan 0.000 0.515 213 Y N 0.607 121.070 120.300 0.272 0.000 2.633 213 Y HA 0.879 5.428 4.550 -0.001 0.000 0.339 213 Y C -0.230 175.854 175.900 0.307 0.000 1.045 213 Y CA -1.443 56.841 58.100 0.307 0.000 1.098 213 Y CB 1.337 39.945 38.460 0.248 0.000 1.296 213 Y HN 0.181 nan 8.280 nan 0.000 0.494 214 G N 1.665 110.775 108.800 0.517 0.000 2.682 214 G HA2 0.599 4.559 3.960 -0.001 0.000 0.300 214 G HA3 0.599 4.559 3.960 -0.001 0.000 0.300 214 G C -2.007 173.077 174.900 0.306 0.000 1.391 214 G CA -0.953 44.355 45.100 0.347 0.000 0.990 214 G HN 0.551 nan 8.290 nan 0.000 0.501 215 I N 1.170 121.801 120.570 0.103 0.000 2.359 215 I HA 0.403 4.572 4.170 -0.001 0.000 0.294 215 I C -1.091 174.847 176.117 -0.300 0.000 0.987 215 I CA -1.259 60.083 61.300 0.069 0.000 1.225 215 I CB 1.037 39.163 38.000 0.209 0.000 1.366 215 I HN 0.374 nan 8.210 nan 0.000 0.466 216 Y N 4.629 124.956 120.300 0.046 0.000 2.326 216 Y HA 0.425 4.974 4.550 -0.001 0.000 0.329 216 Y C 0.005 175.895 175.900 -0.016 0.000 0.973 216 Y CA -0.886 57.240 58.100 0.043 0.000 1.162 216 Y CB 1.996 40.470 38.460 0.024 0.000 1.147 216 Y HN 0.186 nan 8.280 nan 0.000 0.456 217 V N 5.781 125.747 119.914 0.086 0.000 2.318 217 V HA 0.285 4.404 4.120 -0.001 0.000 0.271 217 V C -0.219 175.920 176.094 0.074 0.000 1.030 217 V CA -0.632 61.648 62.300 -0.034 0.000 0.844 217 V CB 0.565 32.236 31.823 -0.253 0.000 1.015 217 V HN 0.497 nan 8.190 nan 0.000 0.460 218 I N 4.407 125.052 120.570 0.125 0.000 2.281 218 I HA 0.273 4.442 4.170 -0.001 0.000 0.293 218 I C 0.305 176.560 176.117 0.229 0.000 1.085 218 I CA -0.251 61.135 61.300 0.144 0.000 1.257 218 I CB 0.364 38.422 38.000 0.096 0.000 1.430 218 I HN 0.549 nan 8.210 nan 0.000 0.489 219 N N 5.771 124.622 118.700 0.251 0.000 2.414 219 N HA 0.064 4.804 4.740 -0.001 0.000 0.256 219 N C -0.212 175.463 175.510 0.276 0.000 1.029 219 N CA -0.194 53.087 53.050 0.385 0.000 0.948 219 N CB 0.913 39.631 38.487 0.385 0.000 1.102 219 N HN 0.522 nan 8.380 nan 0.000 0.496 220 Q N 3.045 123.021 119.800 0.293 0.000 2.323 220 Q HA 0.406 4.746 4.340 -0.001 0.000 0.257 220 Q C -0.543 175.583 176.000 0.210 0.000 1.022 220 Q CA -0.692 55.242 55.803 0.219 0.000 0.919 220 Q CB 0.481 29.357 28.738 0.230 0.000 1.220 220 Q HN 0.737 nan 8.270 nan 0.000 0.427 221 A N 3.434 126.362 122.820 0.179 0.000 2.313 221 A HA 0.746 5.065 4.320 -0.001 0.000 0.261 221 A C 0.558 178.232 177.584 0.149 0.000 1.090 221 A CA 0.549 52.680 52.037 0.156 0.000 0.807 221 A CB 0.167 19.251 19.000 0.140 0.000 1.055 221 A HN 1.147 nan 8.150 nan 0.000 0.492 222 G N -0.115 108.758 108.800 0.123 0.000 2.685 222 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.387 222 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.387 222 G C -0.172 174.793 174.900 0.109 0.000 1.324 222 G CA 0.113 45.279 45.100 0.110 0.000 0.878 222 G HN 0.785 nan 8.290 nan 0.000 0.527 223 E N -0.263 119.993 120.200 0.092 0.000 2.583 223 E HA 0.253 4.602 4.350 -0.001 0.000 0.213 223 E C 1.074 177.730 176.600 0.094 0.000 0.989 223 E CA 0.386 56.836 56.400 0.082 0.000 0.991 223 E CB 0.700 30.431 29.700 0.052 0.000 1.040 223 E HN 0.422 nan 8.360 nan 0.000 0.481 224 S N 1.334 117.105 115.700 0.119 0.000 2.617 224 S HA 0.234 4.704 4.470 -0.001 0.000 0.259 224 S C 0.747 175.484 174.600 0.228 0.000 1.301 224 S CA -0.441 57.830 58.200 0.119 0.000 0.984 224 S CB 0.552 63.795 63.200 0.071 0.000 0.954 224 S HN 0.106 nan 8.310 nan 0.000 0.572 225 M N 1.606 121.363 119.600 0.263 0.000 2.252 225 M HA 0.177 4.656 4.480 -0.001 0.000 0.333 225 M C -0.111 176.467 176.300 0.463 0.000 1.111 225 M CA -0.161 55.342 55.300 0.339 0.000 1.140 225 M CB -0.636 32.159 32.600 0.325 0.000 1.538 225 M HN 0.563 nan 8.290 nan 0.000 0.448 226 F N 3.658 123.728 119.950 0.201 0.000 2.608 226 F HA -0.009 4.517 4.527 -0.001 0.000 0.380 226 F C 0.745 176.593 175.800 0.080 0.000 1.083 226 F CA 0.398 58.479 58.000 0.135 0.000 1.266 226 F CB 0.091 39.145 39.000 0.090 0.000 1.076 226 F HN 0.485 nan 8.300 nan 0.000 0.574 227 N N 6.112 124.446 118.700 -0.610 0.000 2.800 227 N HA 0.142 4.882 4.740 -0.001 0.000 0.240 227 N C 1.048 176.083 175.510 -0.791 0.000 1.096 227 N CA -0.277 52.367 53.050 -0.676 0.000 0.877 227 N CB 0.328 38.228 38.487 -0.978 0.000 1.138 227 N HN 0.859 nan 8.380 nan 0.000 0.509 228 R N 2.474 122.596 120.500 -0.631 0.000 2.080 228 R HA -0.144 4.195 4.340 -0.001 0.000 0.236 228 R C 1.562 177.703 176.300 -0.265 0.000 1.137 228 R CA 2.154 58.008 56.100 -0.411 0.000 0.943 228 R CB -0.131 30.116 30.300 -0.088 0.000 0.846 228 R HN 0.462 nan 8.270 nan 0.000 0.431 229 A N 0.968 123.637 122.820 -0.251 0.000 1.933 229 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 229 A C 2.120 179.656 177.584 -0.080 0.000 1.175 229 A CA 1.762 53.710 52.037 -0.149 0.000 0.628 229 A CB -0.495 18.381 19.000 -0.206 0.000 0.814 229 A HN 0.456 nan 8.150 nan 0.000 0.444 230 K N -0.328 119.942 120.400 -0.216 0.000 2.097 230 K HA -0.025 4.294 4.320 -0.001 0.000 0.206 230 K C 1.800 178.298 176.600 -0.169 0.000 1.049 230 K CA 1.213 57.381 56.287 -0.198 0.000 0.933 230 K CB -0.302 31.997 32.500 -0.335 0.000 0.717 230 K HN 0.473 nan 8.250 nan 0.000 0.442 231 L N 0.772 121.868 121.223 -0.212 0.000 2.093 231 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 231 L C 2.243 179.093 176.870 -0.033 0.000 1.085 231 L CA 0.915 55.666 54.840 -0.148 0.000 0.755 231 L CB -0.345 41.610 42.059 -0.173 0.000 0.904 231 L HN 0.213 nan 8.230 nan 0.000 0.435 232 L N -0.522 120.728 121.223 0.045 0.000 2.093 232 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 232 L C 2.323 179.277 176.870 0.140 0.000 1.085 232 L CA 0.833 55.795 54.840 0.203 0.000 0.755 232 L CB -0.643 41.607 42.059 0.318 0.000 0.904 232 L HN 0.334 nan 8.230 nan 0.000 0.435 233 N N -0.090 118.649 118.700 0.065 0.000 2.120 233 N HA -0.139 4.600 4.740 -0.001 0.000 0.188 233 N C 1.915 177.444 175.510 0.031 0.000 1.024 233 N CA 1.122 54.206 53.050 0.056 0.000 0.852 233 N CB -0.398 38.110 38.487 0.034 0.000 1.003 233 N HN 0.071 nan 8.380 nan 0.000 0.424 234 V N 0.708 120.553 119.914 -0.115 0.000 2.332 234 V HA -0.173 3.946 4.120 -0.001 0.000 0.248 234 V C 2.353 178.363 176.094 -0.140 0.000 1.055 234 V CA 2.053 64.162 62.300 -0.318 0.000 1.038 234 V CB -1.165 30.322 31.823 -0.560 0.000 0.651 234 V HN 0.366 nan 8.190 nan 0.000 0.450 235 G N -1.084 107.686 108.800 -0.051 0.000 2.422 235 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.218 235 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.218 235 G C 1.534 176.368 174.900 -0.110 0.000 1.146 235 G CA 0.925 46.001 45.100 -0.040 0.000 0.769 235 G HN 0.511 nan 8.290 nan 0.000 0.547 236 F N 1.353 121.135 119.950 -0.281 0.000 2.075 236 F HA 0.039 4.565 4.527 -0.001 0.000 0.297 236 F C 2.650 178.258 175.800 -0.319 0.000 1.113 236 F CA 1.949 59.610 58.000 -0.565 0.000 1.218 236 F CB -0.101 38.342 39.000 -0.928 0.000 0.984 236 F HN 0.013 nan 8.300 nan 0.000 0.472 237 K N -0.069 120.294 120.400 -0.061 0.000 2.026 237 K HA -0.157 4.162 4.320 -0.001 0.000 0.208 237 K C 2.058 178.617 176.600 -0.070 0.000 1.048 237 K CA 1.535 57.790 56.287 -0.053 0.000 0.929 237 K CB -0.215 32.403 32.500 0.197 0.000 0.713 237 K HN 0.255 nan 8.250 nan 0.000 0.439 238 E N 0.417 120.598 120.200 -0.033 0.000 2.077 238 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 238 E C 1.975 178.515 176.600 -0.101 0.000 0.989 238 E CA 1.107 57.504 56.400 -0.005 0.000 0.800 238 E CB -0.176 29.548 29.700 0.041 0.000 0.746 238 E HN 0.293 nan 8.360 nan 0.000 0.452 239 A N 1.116 123.737 122.820 -0.331 0.000 1.933 239 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 239 A C 2.078 179.682 177.584 0.033 0.000 1.175 239 A CA 0.840 52.572 52.037 -0.507 0.000 0.628 239 A CB -0.375 18.043 19.000 -0.970 0.000 0.814 239 A HN 0.147 nan 8.150 nan 0.000 0.444 240 L N -0.207 120.996 121.223 -0.033 0.000 2.450 240 L HA -0.065 4.274 4.340 -0.001 0.000 0.224 240 L C 1.998 178.890 176.870 0.037 0.000 1.149 240 L CA 1.556 56.409 54.840 0.021 0.000 0.816 240 L CB -0.787 41.157 42.059 -0.192 0.000 0.932 240 L HN 0.400 nan 8.230 nan 0.000 0.449 241 K N -0.973 119.455 120.400 0.047 0.000 2.296 241 K HA -0.070 4.249 4.320 -0.001 0.000 0.200 241 K C 1.277 177.937 176.600 0.100 0.000 1.048 241 K CA 0.799 57.123 56.287 0.062 0.000 0.966 241 K CB 0.180 32.721 32.500 0.069 0.000 0.754 241 K HN 0.229 nan 8.250 nan 0.000 0.466 242 D N -1.047 119.456 120.400 0.171 0.000 2.240 242 D HA -0.008 4.632 4.640 -0.001 0.000 0.206 242 D C -0.207 176.206 176.300 0.189 0.000 0.963 242 D CA 0.983 55.109 54.000 0.209 0.000 0.863 242 D CB 0.291 41.312 40.800 0.367 0.000 0.973 242 D HN 0.003 nan 8.370 nan 0.000 0.501 243 Y N 0.105 120.342 120.300 -0.105 0.000 2.677 243 Y HA 0.140 4.689 4.550 -0.001 0.000 0.334 243 Y C -1.455 174.235 175.900 -0.350 0.000 1.196 243 Y CA -1.540 56.355 58.100 -0.343 0.000 1.059 243 Y CB 1.165 39.201 38.460 -0.706 0.000 1.315 243 Y HN -0.214 nan 8.280 nan 0.000 0.455 244 D N 2.082 122.001 120.400 -0.801 0.000 2.713 244 D HA 0.094 4.733 4.640 -0.001 0.000 0.229 244 D C -0.784 175.230 176.300 -0.477 0.000 1.136 244 D CA -0.001 53.695 54.000 -0.507 0.000 1.010 244 D CB -1.071 39.481 40.800 -0.413 0.000 1.084 244 D HN 0.346 nan 8.370 nan 0.000 0.495 245 Y N 1.383 121.564 120.300 -0.198 0.000 2.597 245 Y HA 0.001 4.550 4.550 -0.001 0.000 0.336 245 Y C 1.778 177.556 175.900 -0.203 0.000 1.216 245 Y CA -0.139 57.833 58.100 -0.213 0.000 1.463 245 Y CB 0.568 38.796 38.460 -0.388 0.000 1.303 245 Y HN 0.274 nan 8.280 nan 0.000 0.576 246 N N 0.103 118.789 118.700 -0.023 0.000 2.171 246 N HA 0.126 4.865 4.740 -0.001 0.000 0.212 246 N C -0.919 174.607 175.510 0.027 0.000 1.184 246 N CA -0.159 52.915 53.050 0.040 0.000 0.888 246 N CB 0.431 38.942 38.487 0.041 0.000 1.038 246 N HN 0.397 nan 8.380 nan 0.000 0.517 247 c N 0.282 118.751 118.600 -0.219 0.000 2.880 247 c HA 0.755 5.324 4.570 -0.001 0.000 0.320 247 c C -2.056 171.629 174.090 -0.675 0.000 1.176 247 c CA -0.951 55.265 56.329 -0.187 0.000 1.390 247 c CB -0.062 42.435 42.510 -0.021 0.000 1.846 247 c HN 0.232 nan 8.230 nan 0.000 0.478 248 F N 4.429 124.321 119.950 -0.096 0.000 2.536 248 F HA 0.568 5.094 4.527 -0.001 0.000 0.322 248 F C 0.037 175.478 175.800 -0.598 0.000 1.144 248 F CA -0.680 57.067 58.000 -0.422 0.000 0.924 248 F CB 1.957 40.603 39.000 -0.590 0.000 1.181 248 F HN 0.335 nan 8.300 nan 0.000 0.438 249 V N 4.415 124.081 119.914 -0.414 0.000 2.394 249 V HA 0.376 4.495 4.120 -0.001 0.000 0.282 249 V C -0.642 175.220 176.094 -0.387 0.000 1.031 249 V CA -0.763 61.363 62.300 -0.289 0.000 0.881 249 V CB 1.126 32.901 31.823 -0.078 0.000 0.982 249 V HN 0.470 nan 8.190 nan 0.000 0.451 250 F N 3.301 123.316 119.950 0.109 0.000 2.388 250 F HA 0.619 5.146 4.527 -0.001 0.000 0.358 250 F C 0.471 176.306 175.800 0.057 0.000 1.122 250 F CA -0.214 57.857 58.000 0.117 0.000 1.056 250 F CB 1.861 40.973 39.000 0.186 0.000 1.155 250 F HN 0.424 nan 8.300 nan 0.000 0.461 251 S N 2.555 118.385 115.700 0.217 0.000 2.571 251 S HA 0.393 4.863 4.470 -0.001 0.000 0.284 251 S C -1.035 173.657 174.600 0.153 0.000 1.128 251 S CA -0.966 57.352 58.200 0.195 0.000 0.970 251 S CB 0.811 64.209 63.200 0.330 0.000 1.039 251 S HN 0.479 nan 8.310 nan 0.000 0.485 252 D N 2.668 123.169 120.400 0.169 0.000 2.399 252 D HA 0.038 4.677 4.640 -0.001 0.000 0.241 252 D C 1.285 177.665 176.300 0.134 0.000 1.133 252 D CA -0.098 53.996 54.000 0.157 0.000 0.890 252 D CB 1.429 42.330 40.800 0.168 0.000 1.201 252 D HN 0.323 nan 8.370 nan 0.000 0.432 253 V N 1.422 121.388 119.914 0.086 0.000 3.141 253 V HA -0.164 3.956 4.120 -0.001 0.000 0.265 253 V C 0.627 176.854 176.094 0.221 0.000 1.126 253 V CA 1.395 63.722 62.300 0.044 0.000 1.141 253 V CB -0.351 31.543 31.823 0.118 0.000 0.743 253 V HN 0.492 nan 8.190 nan 0.000 0.492 254 D N -0.661 119.829 120.400 0.150 0.000 2.463 254 D HA 0.174 4.813 4.640 -0.001 0.000 0.224 254 D C 0.051 176.362 176.300 0.018 0.000 1.174 254 D CA -0.051 53.936 54.000 -0.022 0.000 0.829 254 D CB -0.255 40.443 40.800 -0.170 0.000 0.993 254 D HN 0.415 nan 8.370 nan 0.000 0.497 255 L N 0.794 122.133 121.223 0.193 0.000 2.356 255 L HA 0.467 4.806 4.340 -0.001 0.000 0.277 255 L C -0.845 176.161 176.870 0.227 0.000 0.996 255 L CA -0.938 54.009 54.840 0.178 0.000 0.822 255 L CB 2.007 44.178 42.059 0.187 0.000 1.256 255 L HN -0.081 nan 8.230 nan 0.000 0.413 256 I N 4.781 125.432 120.570 0.134 0.000 2.436 256 I HA 0.403 4.572 4.170 -0.001 0.000 0.289 256 I C -2.269 173.841 176.117 -0.013 0.000 1.010 256 I CA -2.487 58.824 61.300 0.019 0.000 1.098 256 I CB 1.932 39.928 38.000 -0.008 0.000 1.266 256 I HN 0.283 nan 8.210 nan 0.000 0.434 257 P HA 0.279 nan 4.420 nan 0.000 0.275 257 P C 0.033 177.274 177.300 -0.098 0.000 1.227 257 P CA -0.315 62.775 63.100 -0.017 0.000 0.781 257 P CB 1.159 32.864 31.700 0.008 0.000 0.906 258 M N 0.720 120.286 119.600 -0.058 0.000 2.428 258 M HA 0.132 4.611 4.480 -0.001 0.000 0.239 258 M C 0.606 176.856 176.300 -0.083 0.000 1.121 258 M CA 0.419 55.660 55.300 -0.097 0.000 1.019 258 M CB 0.048 32.603 32.600 -0.075 0.000 1.485 258 M HN 0.326 nan 8.290 nan 0.000 0.484 259 N N 0.891 119.562 118.700 -0.050 0.000 2.500 259 N HA 0.046 4.785 4.740 -0.001 0.000 0.291 259 N C -0.867 174.639 175.510 -0.007 0.000 1.092 259 N CA -0.071 52.971 53.050 -0.013 0.000 0.890 259 N CB 1.351 39.848 38.487 0.017 0.000 1.466 259 N HN 0.068 nan 8.380 nan 0.000 0.507 260 D N 1.690 122.062 120.400 -0.046 0.000 2.390 260 D HA -0.083 4.556 4.640 -0.001 0.000 0.235 260 D C 0.605 176.837 176.300 -0.113 0.000 1.040 260 D CA 0.837 54.772 54.000 -0.109 0.000 0.923 260 D CB -0.181 40.520 40.800 -0.165 0.000 0.886 260 D HN 0.566 nan 8.370 nan 0.000 0.532 261 H N -0.612 118.449 119.070 -0.014 0.000 2.548 261 H HA 0.123 4.678 4.556 -0.001 0.000 0.268 261 H C 0.320 175.675 175.328 0.045 0.000 0.975 261 H CA 0.269 56.326 56.048 0.015 0.000 1.195 261 H CB 0.003 29.771 29.762 0.009 0.000 1.397 261 H HN -0.011 nan 8.280 nan 0.000 0.572 262 N N 1.635 120.416 118.700 0.136 0.000 2.605 262 N HA -0.032 4.707 4.740 -0.001 0.000 0.258 262 N C -0.887 174.748 175.510 0.208 0.000 1.156 262 N CA 0.004 53.139 53.050 0.141 0.000 1.008 262 N CB -0.056 38.505 38.487 0.124 0.000 1.354 262 N HN 0.075 nan 8.380 nan 0.000 0.509 263 T N 3.511 118.193 114.554 0.212 0.000 2.888 263 T HA 0.011 4.361 4.350 -0.001 0.000 0.301 263 T C 0.247 175.136 174.700 0.316 0.000 1.001 263 T CA 0.156 62.392 62.100 0.226 0.000 1.147 263 T CB 0.166 69.133 68.868 0.165 0.000 0.931 263 T HN 0.227 nan 8.240 nan 0.000 0.541 264 Y N 4.922 125.216 120.300 -0.011 0.000 2.623 264 Y HA 0.277 4.826 4.550 -0.001 0.000 0.341 264 Y C 1.184 177.074 175.900 -0.017 0.000 1.292 264 Y CA -0.891 57.204 58.100 -0.009 0.000 1.840 264 Y CB -0.765 37.658 38.460 -0.062 0.000 1.865 264 Y HN 0.607 nan 8.280 nan 0.000 0.440 265 R N -1.422 119.129 120.500 0.085 0.000 2.844 265 R HA 0.784 5.123 4.340 -0.001 0.000 0.264 265 R C -1.482 174.846 176.300 0.048 0.000 1.077 265 R CA -0.812 55.258 56.100 -0.051 0.000 0.953 265 R CB 0.413 30.464 30.300 -0.414 0.000 1.272 265 R HN 0.150 nan 8.270 nan 0.000 0.447 266 c N 0.426 119.000 118.600 -0.044 0.000 2.398 266 c HA 0.714 5.283 4.570 -0.001 0.000 0.364 266 c C -0.571 173.472 174.090 -0.078 0.000 1.219 266 c CA -0.253 56.143 56.329 0.112 0.000 2.312 266 c CB -0.120 42.472 42.510 0.136 0.000 2.428 266 c HN 0.521 nan 8.230 nan 0.000 0.564 267 F N 0.002 120.006 119.950 0.089 0.000 2.679 267 F HA 0.375 4.902 4.527 -0.001 0.000 0.341 267 F C 1.621 177.479 175.800 0.097 0.000 1.095 267 F CA -0.592 57.459 58.000 0.085 0.000 1.004 267 F CB 0.698 39.742 39.000 0.073 0.000 1.388 267 F HN 0.578 nan 8.300 nan 0.000 0.505 268 S N -1.028 114.837 115.700 0.275 0.000 2.442 268 S HA -0.029 4.440 4.470 -0.001 0.000 0.236 268 S C 0.339 175.037 174.600 0.163 0.000 1.007 268 S CA 0.770 59.077 58.200 0.177 0.000 0.965 268 S CB -0.270 63.014 63.200 0.141 0.000 0.773 268 S HN 0.510 nan 8.310 nan 0.000 0.504 269 Q N 0.855 120.770 119.800 0.193 0.000 2.413 269 Q HA 0.531 4.870 4.340 -0.001 0.000 0.276 269 Q C -3.112 173.000 176.000 0.186 0.000 1.099 269 Q CA -2.640 53.247 55.803 0.139 0.000 0.814 269 Q CB 1.330 30.119 28.738 0.085 0.000 1.379 269 Q HN 0.021 nan 8.270 nan 0.000 0.436 270 P HA -0.043 nan 4.420 nan 0.000 0.260 270 P C -0.466 177.028 177.300 0.324 0.000 1.172 270 P CA 0.354 63.609 63.100 0.259 0.000 0.760 270 P CB 0.401 32.154 31.700 0.090 0.000 0.773 271 R N 3.123 123.843 120.500 0.366 0.000 2.255 271 R HA 0.255 4.594 4.340 -0.001 0.000 0.326 271 R C -0.557 175.851 176.300 0.180 0.000 0.986 271 R CA -0.351 55.872 56.100 0.205 0.000 0.847 271 R CB 0.034 30.428 30.300 0.156 0.000 1.111 271 R HN 0.528 nan 8.270 nan 0.000 0.452 272 H N 5.342 124.417 119.070 0.009 0.000 2.488 272 H HA 0.255 4.810 4.556 -0.001 0.000 0.322 272 H C 0.257 175.471 175.328 -0.190 0.000 1.078 272 H CA -0.368 55.555 56.048 -0.208 0.000 1.260 272 H CB 1.049 30.768 29.762 -0.072 0.000 1.425 272 H HN 0.685 nan 8.280 nan 0.000 0.471 273 I N 2.805 123.096 120.570 -0.465 0.000 3.039 273 I HA -0.105 4.064 4.170 -0.001 0.000 0.270 273 I C 1.206 177.083 176.117 -0.400 0.000 1.150 273 I CA 0.284 61.345 61.300 -0.397 0.000 1.448 273 I CB 0.255 38.007 38.000 -0.413 0.000 1.197 273 I HN 0.476 nan 8.210 nan 0.000 0.450 274 S N 1.837 117.243 115.700 -0.490 0.000 3.983 274 S HA 0.128 4.598 4.470 -0.001 0.000 0.194 274 S C 1.205 175.655 174.600 -0.251 0.000 1.464 274 S CA -0.336 57.724 58.200 -0.233 0.000 1.021 274 S CB -0.400 62.767 63.200 -0.055 0.000 1.424 274 S HN 0.299 nan 8.310 nan 0.000 0.473 275 V N -1.855 117.902 119.914 -0.263 0.000 2.871 275 V HA 0.451 4.570 4.120 -0.001 0.000 0.256 275 V C 0.970 177.138 176.094 0.124 0.000 1.082 275 V CA 0.839 63.095 62.300 -0.073 0.000 1.105 275 V CB -0.744 31.040 31.823 -0.064 0.000 0.713 275 V HN 0.816 nan 8.190 nan 0.000 0.473 276 A N 0.757 123.664 122.820 0.145 0.000 3.216 276 A HA 0.746 5.065 4.320 -0.001 0.000 0.321 276 A C -0.145 177.610 177.584 0.284 0.000 1.042 276 A CA -0.545 51.633 52.037 0.234 0.000 0.838 276 A CB -0.049 19.089 19.000 0.229 0.000 1.136 276 A HN 0.437 nan 8.150 nan 0.000 0.483 277 M N 1.371 121.101 119.600 0.216 0.000 2.238 277 M HA 0.132 4.612 4.480 -0.001 0.000 0.347 277 M C 1.240 177.399 176.300 -0.234 0.000 1.173 277 M CA -0.324 55.010 55.300 0.056 0.000 1.147 277 M CB 0.666 33.279 32.600 0.022 0.000 1.547 277 M HN 0.666 nan 8.290 nan 0.000 0.455 278 D N 1.936 122.050 120.400 -0.478 0.000 2.182 278 D HA -0.235 4.405 4.640 -0.001 0.000 0.201 278 D C 1.509 177.436 176.300 -0.620 0.000 0.986 278 D CA 1.556 54.929 54.000 -1.046 0.000 0.847 278 D CB -0.396 39.979 40.800 -0.708 0.000 0.942 278 D HN 0.682 nan 8.370 nan 0.000 0.467 279 K N -0.106 119.993 120.400 -0.502 0.000 2.147 279 K HA -0.101 4.219 4.320 -0.001 0.000 0.205 279 K C 0.729 177.046 176.600 -0.472 0.000 1.049 279 K CA 0.746 56.705 56.287 -0.548 0.000 0.936 279 K CB -0.256 31.769 32.500 -0.792 0.000 0.722 279 K HN 0.236 nan 8.250 nan 0.000 0.446 280 F N 0.507 120.369 119.950 -0.147 0.000 2.837 280 F HA 0.273 4.799 4.527 -0.002 0.000 0.298 280 F C 0.912 176.647 175.800 -0.107 0.000 1.161 280 F CA -0.221 57.719 58.000 -0.100 0.000 1.353 280 F CB 0.949 39.909 39.000 -0.067 0.000 0.951 280 F HN 0.183 nan 8.300 nan 0.000 0.508 281 G N 0.150 108.906 108.800 -0.073 0.000 2.249 281 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.273 281 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.273 281 G C 0.314 175.235 174.900 0.035 0.000 1.036 281 G CA 0.075 45.130 45.100 -0.074 0.000 0.824 281 G HN 0.581 nan 8.290 nan 0.000 0.504 282 F N -1.742 118.255 119.950 0.078 0.000 3.074 282 F HA -0.192 4.334 4.527 -0.001 0.000 0.287 282 F C 0.935 176.779 175.800 0.074 0.000 0.932 282 F CA 1.192 59.230 58.000 0.063 0.000 0.995 282 F CB -1.665 37.352 39.000 0.029 0.000 0.966 282 F HN 0.741 nan 8.300 nan 0.000 0.721 283 S N -0.197 115.639 115.700 0.226 0.000 2.607 283 S HA 0.716 5.185 4.470 -0.001 0.000 0.273 283 S C -1.060 173.633 174.600 0.155 0.000 1.148 283 S CA -0.940 57.359 58.200 0.165 0.000 0.833 283 S CB 1.384 64.656 63.200 0.121 0.000 1.130 283 S HN 0.198 nan 8.310 nan 0.000 0.470 284 L N 4.366 125.650 121.223 0.103 0.000 2.361 284 L HA 0.450 4.789 4.340 -0.001 0.000 0.278 284 L C -1.219 175.607 176.870 -0.073 0.000 1.113 284 L CA -1.454 53.427 54.840 0.068 0.000 0.849 284 L CB 0.671 42.775 42.059 0.074 0.000 1.155 284 L HN 0.560 nan 8.230 nan 0.000 0.452 285 P HA -0.130 nan 4.420 nan 0.000 0.218 285 P C -0.942 176.304 177.300 -0.091 0.000 1.149 285 P CA 1.327 64.162 63.100 -0.442 0.000 0.817 285 P CB -0.019 30.945 31.700 -1.228 0.000 0.785 286 Y N -6.751 113.397 120.300 -0.254 0.000 2.604 286 Y HA 0.428 4.977 4.550 -0.001 0.000 0.331 286 Y C 0.693 176.542 175.900 -0.085 0.000 1.158 286 Y CA -1.164 56.841 58.100 -0.160 0.000 1.056 286 Y CB 0.416 38.761 38.460 -0.191 0.000 1.330 286 Y HN -0.395 nan 8.280 nan 0.000 0.457 287 V N 1.558 121.469 119.914 -0.006 0.000 2.913 287 V HA -0.184 3.936 4.120 -0.001 0.000 0.260 287 V C 0.930 176.928 176.094 -0.159 0.000 1.098 287 V CA 2.095 64.365 62.300 -0.051 0.000 1.121 287 V CB -0.392 31.436 31.823 0.009 0.000 0.714 287 V HN 0.912 nan 8.190 nan 0.000 0.487 288 Q N -1.208 118.438 119.800 -0.256 0.000 2.280 288 Q HA 0.132 4.471 4.340 -0.001 0.000 0.202 288 Q C -0.041 175.444 176.000 -0.857 0.000 0.903 288 Q CA -0.139 55.176 55.803 -0.812 0.000 0.948 288 Q CB 0.006 28.314 28.738 -0.716 0.000 1.058 288 Q HN 0.685 nan 8.270 nan 0.000 0.493 289 Y N 0.037 119.689 120.300 -1.079 0.000 2.359 289 Y HA 0.204 4.753 4.550 -0.001 0.000 0.334 289 Y C -0.248 175.215 175.900 -0.728 0.000 1.058 289 Y CA -1.109 56.321 58.100 -1.117 0.000 1.244 289 Y CB 0.252 37.901 38.460 -1.353 0.000 1.187 289 Y HN 0.134 nan 8.280 nan 0.000 0.510 290 F N 4.594 123.951 119.950 -0.988 0.000 2.815 290 F HA 0.490 5.016 4.527 -0.001 0.000 0.323 290 F C 0.629 175.970 175.800 -0.765 0.000 1.151 290 F CA -0.447 56.993 58.000 -0.934 0.000 1.191 290 F CB 0.008 38.797 39.000 -0.351 0.000 1.069 290 F HN 0.614 nan 8.300 nan 0.000 0.514 291 G N -0.376 107.728 108.800 -1.160 0.000 2.557 291 G HA2 0.460 4.419 3.960 -0.001 0.000 0.292 291 G HA3 0.460 4.419 3.960 -0.001 0.000 0.292 291 G C 0.789 175.474 174.900 -0.358 0.000 1.237 291 G CA 0.143 44.908 45.100 -0.559 0.000 0.978 291 G HN 0.818 nan 8.290 nan 0.000 0.498 292 G N -1.823 106.969 108.800 -0.014 0.000 4.163 292 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.300 292 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.300 292 G C -0.030 174.878 174.900 0.014 0.000 1.488 292 G CA 0.670 45.821 45.100 0.085 0.000 1.052 292 G HN 1.717 nan 8.290 nan 0.000 0.687 293 V N 1.692 121.560 119.914 -0.077 0.000 2.577 293 V HA 0.755 4.875 4.120 -0.001 0.000 0.303 293 V C 0.123 176.072 176.094 -0.241 0.000 1.042 293 V CA 0.305 62.540 62.300 -0.108 0.000 0.872 293 V CB 1.538 33.294 31.823 -0.112 0.000 0.998 293 V HN 1.713 nan 8.190 nan 0.000 0.423 294 S N 2.843 118.431 115.700 -0.187 0.000 2.671 294 S HA 1.009 5.478 4.470 -0.001 0.000 0.277 294 S C -0.723 173.907 174.600 0.050 0.000 1.165 294 S CA -0.374 57.676 58.200 -0.251 0.000 0.822 294 S CB 2.386 65.099 63.200 -0.812 0.000 1.150 294 S HN 1.677 nan 8.310 nan 0.000 0.479 295 A N 0.178 123.095 122.820 0.163 0.000 2.515 295 A HA 0.840 5.159 4.320 -0.001 0.000 0.298 295 A C -1.970 175.885 177.584 0.452 0.000 1.059 295 A CA -0.629 51.569 52.037 0.268 0.000 0.698 295 A CB 1.196 20.273 19.000 0.128 0.000 1.289 295 A HN 0.744 nan 8.150 nan 0.000 0.404 296 L N 1.132 122.664 121.223 0.514 0.000 2.431 296 L HA 0.572 4.911 4.340 -0.001 0.000 0.266 296 L C 0.760 177.901 176.870 0.452 0.000 0.978 296 L CA -0.130 55.028 54.840 0.530 0.000 0.822 296 L CB 2.106 44.584 42.059 0.698 0.000 1.310 296 L HN 0.901 nan 8.230 nan 0.000 0.409 297 S N 1.080 116.999 115.700 0.365 0.000 2.589 297 S HA 0.183 4.652 4.470 -0.001 0.000 0.265 297 S C 1.130 176.001 174.600 0.452 0.000 1.342 297 S CA -0.161 58.237 58.200 0.330 0.000 1.005 297 S CB 0.740 64.085 63.200 0.241 0.000 0.909 297 S HN 0.720 nan 8.310 nan 0.000 0.555 298 K N 0.089 120.781 120.400 0.488 0.000 2.063 298 K HA -0.215 4.104 4.320 -0.001 0.000 0.208 298 K C 2.191 179.035 176.600 0.407 0.000 1.048 298 K CA 1.663 58.306 56.287 0.594 0.000 0.928 298 K CB -0.316 32.507 32.500 0.538 0.000 0.713 298 K HN 0.600 nan 8.250 nan 0.000 0.442 299 Q N 0.911 120.883 119.800 0.286 0.000 2.079 299 Q HA -0.135 4.205 4.340 -0.001 0.000 0.200 299 Q C 1.942 178.047 176.000 0.175 0.000 0.974 299 Q CA 1.701 57.624 55.803 0.200 0.000 0.840 299 Q CB -0.012 28.815 28.738 0.148 0.000 0.898 299 Q HN 0.400 nan 8.270 nan 0.000 0.430 300 Q N -1.304 118.620 119.800 0.207 0.000 2.084 300 Q HA -0.161 4.178 4.340 -0.001 0.000 0.202 300 Q C 1.787 177.885 176.000 0.163 0.000 0.978 300 Q CA 1.489 57.397 55.803 0.175 0.000 0.844 300 Q CB -0.268 28.601 28.738 0.218 0.000 0.898 300 Q HN 0.382 nan 8.270 nan 0.000 0.426 301 F N 0.571 120.546 119.950 0.041 0.000 2.134 301 F HA -0.214 4.313 4.527 -0.001 0.000 0.299 301 F C 1.694 177.349 175.800 -0.242 0.000 1.097 301 F CA 0.866 58.773 58.000 -0.156 0.000 1.264 301 F CB -0.017 38.790 39.000 -0.321 0.000 1.001 301 F HN 0.035 nan 8.300 nan 0.000 0.479 302 L N 0.398 121.626 121.223 0.007 0.000 2.083 302 L HA -0.175 4.164 4.340 -0.001 0.000 0.209 302 L C 2.844 179.650 176.870 -0.107 0.000 1.083 302 L CA 2.021 56.824 54.840 -0.062 0.000 0.752 302 L CB -1.591 40.529 42.059 0.102 0.000 0.899 302 L HN 0.389 nan 8.230 nan 0.000 0.433 303 S N -0.401 115.267 115.700 -0.054 0.000 2.442 303 S HA -0.122 4.347 4.470 -0.001 0.000 0.236 303 S C 1.578 176.121 174.600 -0.096 0.000 1.007 303 S CA 1.081 59.251 58.200 -0.050 0.000 0.965 303 S CB -0.702 62.492 63.200 -0.009 0.000 0.773 303 S HN 0.582 nan 8.310 nan 0.000 0.504 304 I N -1.627 118.840 120.570 -0.171 0.000 3.941 304 I HA 0.393 4.563 4.170 -0.001 0.000 0.335 304 I C 0.544 176.512 176.117 -0.248 0.000 1.402 304 I CA -0.220 60.974 61.300 -0.176 0.000 1.112 304 I CB -0.870 37.036 38.000 -0.156 0.000 1.043 304 I HN 0.350 nan 8.210 nan 0.000 0.395 305 N N 2.043 120.565 118.700 -0.297 0.000 2.754 305 N HA -0.185 4.554 4.740 -0.001 0.000 0.248 305 N C 0.840 176.047 175.510 -0.505 0.000 1.093 305 N CA 0.254 53.122 53.050 -0.303 0.000 0.699 305 N CB -1.012 37.372 38.487 -0.173 0.000 1.016 305 N HN 0.941 nan 8.380 nan 0.000 0.552 306 G N -0.549 107.656 108.800 -0.993 0.000 2.575 306 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.267 306 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.267 306 G C -0.312 174.150 174.900 -0.730 0.000 1.264 306 G CA 0.444 44.500 45.100 -1.741 0.000 0.935 306 G HN 0.301 nan 8.290 nan 0.000 0.568 307 F N 2.508 122.132 119.950 -0.543 0.000 2.450 307 F HA 0.624 5.150 4.527 -0.001 0.000 0.328 307 F C -1.286 174.393 175.800 -0.202 0.000 1.068 307 F CA -2.402 55.410 58.000 -0.313 0.000 1.007 307 F CB 0.868 39.712 39.000 -0.261 0.000 1.251 307 F HN 0.343 nan 8.300 nan 0.000 0.492 308 P HA 0.096 nan 4.420 nan 0.000 0.272 308 P C -0.390 176.934 177.300 0.041 0.000 1.223 308 P CA -0.000 63.145 63.100 0.076 0.000 0.784 308 P CB 1.160 32.985 31.700 0.209 0.000 0.923 309 N N 1.168 119.884 118.700 0.026 0.000 2.227 309 N HA 0.040 4.780 4.740 -0.001 0.000 0.196 309 N C 0.679 176.131 175.510 -0.097 0.000 1.142 309 N CA 0.253 53.269 53.050 -0.057 0.000 0.887 309 N CB 0.024 38.510 38.487 -0.002 0.000 1.022 309 N HN 0.497 nan 8.380 nan 0.000 0.500 310 N N -0.085 118.626 118.700 0.019 0.000 2.383 310 N HA 0.028 4.767 4.740 -0.001 0.000 0.192 310 N C -0.748 174.724 175.510 -0.063 0.000 1.141 310 N CA 0.012 53.081 53.050 0.032 0.000 0.851 310 N CB 0.202 38.697 38.487 0.013 0.000 0.976 310 N HN 0.110 nan 8.380 nan 0.000 0.465 311 Y N 0.143 120.319 120.300 -0.206 0.000 2.404 311 Y HA 0.250 4.799 4.550 -0.001 0.000 0.344 311 Y C -0.653 175.074 175.900 -0.288 0.000 0.970 311 Y CA -0.832 57.174 58.100 -0.156 0.000 1.180 311 Y CB 0.223 38.578 38.460 -0.175 0.000 1.138 311 Y HN -0.013 nan 8.280 nan 0.000 0.510 312 W N 2.222 123.567 121.300 0.075 0.000 2.573 312 W HA 0.639 5.298 4.660 -0.001 0.000 0.326 312 W C 0.326 176.904 176.519 0.097 0.000 1.049 312 W CA -0.495 56.889 57.345 0.066 0.000 1.220 312 W CB 1.730 31.214 29.460 0.039 0.000 1.373 312 W HN 0.860 nan 8.180 nan 0.000 0.507 313 G N 1.535 110.535 108.800 0.333 0.000 2.756 313 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.678 313 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.678 313 G C -1.303 173.772 174.900 0.293 0.000 1.349 313 G CA -1.091 44.195 45.100 0.311 0.000 0.847 313 G HN 0.748 nan 8.290 nan 0.000 0.548 314 W N 1.124 122.504 121.300 0.134 0.000 2.190 314 W HA 0.530 5.189 4.660 -0.001 0.000 0.330 314 W C 0.822 177.377 176.519 0.059 0.000 1.299 314 W CA 1.938 59.345 57.345 0.103 0.000 1.215 314 W CB 0.687 30.198 29.460 0.085 0.000 1.147 314 W HN 2.360 nan 8.180 nan 0.000 0.563 315 G N 2.967 111.165 108.800 -1.004 0.000 2.788 315 G HA2 0.392 4.352 3.960 -0.001 0.000 0.686 315 G HA3 0.392 4.352 3.960 -0.001 0.000 0.686 315 G C 0.504 175.070 174.900 -0.556 0.000 1.147 315 G CA -0.004 44.406 45.100 -1.150 0.000 0.755 315 G HN 2.056 nan 8.290 nan 0.000 0.634 316 G N 0.685 109.166 108.800 -0.532 0.000 2.328 316 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.256 316 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.256 316 G C 1.434 176.007 174.900 -0.546 0.000 1.014 316 G CA 1.591 46.477 45.100 -0.357 0.000 0.620 316 G HN 2.246 nan 8.290 nan 0.000 0.530 317 E N 2.073 121.844 120.200 -0.716 0.000 2.110 317 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 317 E C 1.821 178.046 176.600 -0.625 0.000 0.988 317 E CA 2.047 57.852 56.400 -0.991 0.000 0.804 317 E CB -0.706 28.575 29.700 -0.698 0.000 0.745 317 E HN 0.586 nan 8.360 nan 0.000 0.458 318 D N 1.218 121.366 120.400 -0.420 0.000 2.178 318 D HA -0.179 4.460 4.640 -0.001 0.000 0.202 318 D C 1.295 177.502 176.300 -0.156 0.000 0.974 318 D CA 0.991 54.825 54.000 -0.276 0.000 0.841 318 D CB -0.470 40.218 40.800 -0.187 0.000 0.953 318 D HN 0.190 nan 8.370 nan 0.000 0.478 319 D N 0.842 121.153 120.400 -0.148 0.000 2.149 319 D HA -0.148 4.491 4.640 -0.001 0.000 0.201 319 D C 1.696 177.977 176.300 -0.031 0.000 0.972 319 D CA 0.797 54.775 54.000 -0.036 0.000 0.835 319 D CB -0.170 40.615 40.800 -0.025 0.000 0.966 319 D HN 0.323 nan 8.370 nan 0.000 0.476 320 D N 1.092 121.391 120.400 -0.169 0.000 2.117 320 D HA -0.124 4.515 4.640 -0.001 0.000 0.197 320 D C 2.322 178.550 176.300 -0.120 0.000 0.987 320 D CA 0.571 54.500 54.000 -0.117 0.000 0.829 320 D CB 0.065 40.694 40.800 -0.284 0.000 0.961 320 D HN 0.186 nan 8.370 nan 0.000 0.460 321 I N 0.063 120.493 120.570 -0.233 0.000 2.226 321 I HA -0.278 3.892 4.170 -0.001 0.000 0.245 321 I C 2.482 178.453 176.117 -0.242 0.000 1.100 321 I CA 0.873 62.016 61.300 -0.261 0.000 1.374 321 I CB -0.482 37.237 38.000 -0.468 0.000 1.057 321 I HN 0.093 nan 8.210 nan 0.000 0.413 322 Y N 2.390 122.497 120.300 -0.321 0.000 2.165 322 Y HA -0.324 4.225 4.550 -0.001 0.000 0.286 322 Y C 2.373 178.093 175.900 -0.300 0.000 1.155 322 Y CA 1.876 59.742 58.100 -0.391 0.000 1.164 322 Y CB -0.303 38.008 38.460 -0.247 0.000 0.978 322 Y HN 0.204 nan 8.280 nan 0.000 0.513 323 N N 0.383 119.045 118.700 -0.063 0.000 2.120 323 N HA -0.148 4.592 4.740 -0.001 0.000 0.188 323 N C 1.868 177.285 175.510 -0.155 0.000 1.024 323 N CA 1.590 54.551 53.050 -0.148 0.000 0.852 323 N CB -0.421 38.119 38.487 0.089 0.000 1.003 323 N HN 0.435 nan 8.380 nan 0.000 0.424 324 R N 0.673 121.148 120.500 -0.041 0.000 2.083 324 R HA -0.052 4.287 4.340 -0.001 0.000 0.237 324 R C 2.288 178.527 176.300 -0.102 0.000 1.137 324 R CA 0.967 57.076 56.100 0.015 0.000 0.951 324 R CB -0.607 29.669 30.300 -0.040 0.000 0.851 324 R HN 0.236 nan 8.270 nan 0.000 0.434 325 L N 0.183 121.241 121.223 -0.276 0.000 2.013 325 L HA -0.221 4.118 4.340 -0.001 0.000 0.212 325 L C 2.763 179.439 176.870 -0.323 0.000 1.073 325 L CA 1.536 56.180 54.840 -0.327 0.000 0.753 325 L CB -0.766 40.975 42.059 -0.529 0.000 0.890 325 L HN 0.271 nan 8.230 nan 0.000 0.432 326 A N -0.249 122.281 122.820 -0.483 0.000 1.902 326 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 326 A C 2.063 179.458 177.584 -0.316 0.000 1.181 326 A CA 1.389 53.145 52.037 -0.468 0.000 0.623 326 A CB -0.901 17.710 19.000 -0.648 0.000 0.818 326 A HN 0.375 nan 8.150 nan 0.000 0.443 327 F N -0.853 119.006 119.950 -0.151 0.000 2.546 327 F HA -0.015 4.511 4.527 -0.001 0.000 0.298 327 F C 1.817 177.564 175.800 -0.090 0.000 1.120 327 F CA 0.387 58.328 58.000 -0.099 0.000 1.456 327 F CB 0.300 39.251 39.000 -0.081 0.000 1.088 327 F HN 0.028 nan 8.300 nan 0.000 0.572 328 R N 0.128 120.650 120.500 0.038 0.000 2.652 328 R HA 0.243 4.582 4.340 -0.001 0.000 0.372 328 R C 1.057 177.341 176.300 -0.027 0.000 1.104 328 R CA 0.396 56.499 56.100 0.005 0.000 1.072 328 R CB 0.072 30.363 30.300 -0.015 0.000 1.367 328 R HN 0.233 nan 8.270 nan 0.000 0.577 329 G N 1.456 110.231 108.800 -0.043 0.000 2.179 329 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.257 329 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.257 329 G C 0.175 175.037 174.900 -0.064 0.000 1.010 329 G CA 0.625 45.695 45.100 -0.049 0.000 0.736 329 G HN 0.260 nan 8.290 nan 0.000 0.513 330 M N 0.319 119.857 119.600 -0.103 0.000 2.644 330 M HA 0.628 5.107 4.480 -0.001 0.000 0.316 330 M C 0.623 176.826 176.300 -0.162 0.000 1.200 330 M CA -0.335 54.905 55.300 -0.101 0.000 0.944 330 M CB 2.224 34.770 32.600 -0.090 0.000 1.691 330 M HN 0.442 nan 8.290 nan 0.000 0.471 331 S N 0.216 115.845 115.700 -0.119 0.000 2.751 331 S HA 0.807 5.276 4.470 -0.001 0.000 0.310 331 S C -0.813 173.726 174.600 -0.101 0.000 1.128 331 S CA -0.913 57.206 58.200 -0.134 0.000 0.931 331 S CB 1.522 64.681 63.200 -0.069 0.000 1.177 331 S HN 0.442 nan 8.310 nan 0.000 0.530 332 V N 1.874 121.752 119.914 -0.060 0.000 2.394 332 V HA 0.641 4.761 4.120 -0.001 0.000 0.282 332 V C 0.321 176.452 176.094 0.063 0.000 1.031 332 V CA -0.503 61.816 62.300 0.033 0.000 0.881 332 V CB 1.226 33.111 31.823 0.103 0.000 0.982 332 V HN 0.974 nan 8.190 nan 0.000 0.451 333 S N 6.207 121.947 115.700 0.068 0.000 2.578 333 S HA 0.761 5.230 4.470 -0.001 0.000 0.283 333 S C -0.437 174.132 174.600 -0.052 0.000 1.195 333 S CA -0.673 57.516 58.200 -0.018 0.000 1.050 333 S CB 0.786 63.942 63.200 -0.073 0.000 1.012 333 S HN 0.754 nan 8.310 nan 0.000 0.511 334 R N 2.383 122.825 120.500 -0.096 0.000 2.668 334 R HA 0.503 4.842 4.340 -0.001 0.000 0.272 334 R C -2.675 173.543 176.300 -0.136 0.000 1.019 334 R CA -1.709 54.332 56.100 -0.097 0.000 0.894 334 R CB 1.856 32.163 30.300 0.012 0.000 1.228 334 R HN 0.552 nan 8.270 nan 0.000 0.460 335 P HA 0.036 nan 4.420 nan 0.000 0.277 335 P C -0.948 176.324 177.300 -0.046 0.000 1.271 335 P CA -0.525 62.519 63.100 -0.094 0.000 0.795 335 P CB 0.494 32.153 31.700 -0.069 0.000 1.101 336 N N -0.544 118.140 118.700 -0.027 0.000 2.444 336 N HA 0.020 4.759 4.740 -0.001 0.000 0.255 336 N C 1.059 176.565 175.510 -0.007 0.000 1.255 336 N CA -0.173 52.868 53.050 -0.014 0.000 0.933 336 N CB 0.751 39.228 38.487 -0.017 0.000 1.143 336 N HN 0.398 nan 8.380 nan 0.000 0.453 337 A N 1.662 124.487 122.820 0.007 0.000 1.986 337 A HA -0.121 4.198 4.320 -0.001 0.000 0.220 337 A C 2.223 179.812 177.584 0.009 0.000 1.171 337 A CA 1.566 53.619 52.037 0.026 0.000 0.640 337 A CB -0.765 18.261 19.000 0.043 0.000 0.811 337 A HN 0.542 nan 8.150 nan 0.000 0.451 338 V N 0.805 120.707 119.914 -0.020 0.000 2.270 338 V HA -0.243 3.876 4.120 -0.001 0.000 0.245 338 V C 2.454 178.516 176.094 -0.054 0.000 1.043 338 V CA 1.933 64.200 62.300 -0.055 0.000 1.014 338 V CB -0.823 30.962 31.823 -0.064 0.000 0.645 338 V HN 0.780 nan 8.190 nan 0.000 0.447 339 I N -0.639 119.910 120.570 -0.035 0.000 3.001 339 I HA 0.101 4.270 4.170 -0.001 0.000 0.268 339 I C 1.980 178.102 176.117 0.007 0.000 1.267 339 I CA 1.431 62.724 61.300 -0.012 0.000 1.472 339 I CB -0.777 37.229 38.000 0.011 0.000 1.089 339 I HN 0.221 nan 8.210 nan 0.000 0.468 340 G N 1.360 110.162 108.800 0.004 0.000 2.985 340 G HA2 0.059 4.019 3.960 -0.001 0.000 0.209 340 G HA3 0.059 4.019 3.960 -0.001 0.000 0.209 340 G C 0.543 175.474 174.900 0.051 0.000 1.165 340 G CA -0.430 44.678 45.100 0.014 0.000 0.776 340 G HN 0.326 nan 8.290 nan 0.000 0.541 341 K N 1.373 121.799 120.400 0.043 0.000 2.491 341 K HA 0.206 4.526 4.320 -0.001 0.000 0.279 341 K C -0.435 176.245 176.600 0.134 0.000 1.026 341 K CA 0.636 56.986 56.287 0.106 0.000 1.070 341 K CB 0.338 32.758 32.500 -0.135 0.000 0.887 341 K HN 0.014 nan 8.250 nan 0.000 0.481 342 T N 3.274 117.967 114.554 0.232 0.000 2.912 342 T HA 0.312 4.661 4.350 -0.001 0.000 0.299 342 T C -0.485 174.311 174.700 0.161 0.000 1.052 342 T CA -0.887 61.303 62.100 0.152 0.000 0.996 342 T CB 1.507 70.445 68.868 0.116 0.000 1.070 342 T HN 0.380 nan 8.240 nan 0.000 0.465 343 R N 2.100 122.668 120.500 0.113 0.000 2.407 343 R HA 0.543 4.882 4.340 -0.001 0.000 0.303 343 R C -0.680 175.678 176.300 0.097 0.000 0.981 343 R CA -0.646 55.524 56.100 0.116 0.000 0.905 343 R CB 1.853 32.233 30.300 0.133 0.000 1.099 343 R HN 0.544 nan 8.270 nan 0.000 0.459 344 M N 4.248 123.858 119.600 0.016 0.000 2.294 344 M HA 0.396 4.875 4.480 -0.001 0.000 0.335 344 M C -0.764 175.422 176.300 -0.189 0.000 1.079 344 M CA -0.656 54.594 55.300 -0.083 0.000 0.982 344 M CB 1.188 33.709 32.600 -0.131 0.000 1.651 344 M HN 0.510 nan 8.290 nan 0.000 0.437 345 I N 5.890 126.179 120.570 -0.468 0.000 2.363 345 I HA 0.189 4.358 4.170 -0.001 0.000 0.292 345 I C 0.136 176.009 176.117 -0.406 0.000 1.075 345 I CA -0.614 60.212 61.300 -0.791 0.000 1.333 345 I CB 0.045 37.274 38.000 -1.285 0.000 1.415 345 I HN 0.546 nan 8.210 nan 0.000 0.502 346 R N 5.013 125.381 120.500 -0.220 0.000 2.441 346 R HA 0.431 4.770 4.340 -0.001 0.000 0.284 346 R C -0.588 175.723 176.300 0.018 0.000 1.070 346 R CA -0.475 55.571 56.100 -0.090 0.000 1.047 346 R CB 0.718 30.970 30.300 -0.080 0.000 1.016 346 R HN 0.642 nan 8.270 nan 0.000 0.477 347 H N -1.119 117.935 119.070 -0.026 0.000 3.016 347 H HA 0.284 4.839 4.556 -0.001 0.000 0.362 347 H C -0.500 174.804 175.328 -0.040 0.000 1.233 347 H CA -0.562 55.493 56.048 0.012 0.000 1.124 347 H CB 1.539 31.364 29.762 0.105 0.000 1.850 347 H HN 0.698 nan 8.280 nan 0.000 0.549 348 S N 1.963 117.805 115.700 0.236 0.000 2.579 348 S HA 0.115 4.584 4.470 -0.001 0.000 0.275 348 S C 0.366 175.054 174.600 0.147 0.000 1.345 348 S CA -0.848 57.438 58.200 0.144 0.000 1.031 348 S CB 1.010 64.250 63.200 0.067 0.000 0.892 348 S HN 0.713 nan 8.310 nan 0.000 0.529 349 R N 0.653 121.156 120.500 0.006 0.000 2.585 349 R HA 0.016 4.355 4.340 -0.001 0.000 0.275 349 R C -0.559 175.706 176.300 -0.057 0.000 1.018 349 R CA -0.016 56.046 56.100 -0.064 0.000 1.072 349 R CB 0.147 30.389 30.300 -0.098 0.000 0.953 349 R HN 0.737 nan 8.270 nan 0.000 0.419 350 D N 3.026 123.362 120.400 -0.107 0.000 2.277 350 D HA 0.074 4.713 4.640 -0.001 0.000 0.249 350 D C 0.115 176.385 176.300 -0.049 0.000 1.134 350 D CA -0.140 53.794 54.000 -0.110 0.000 0.863 350 D CB 1.405 42.089 40.800 -0.194 0.000 1.143 350 D HN 0.467 nan 8.370 nan 0.000 0.458 351 K N 1.892 122.276 120.400 -0.027 0.000 2.360 351 K HA -0.073 4.247 4.320 -0.001 0.000 0.201 351 K C 1.164 177.780 176.600 0.026 0.000 1.046 351 K CA 0.952 57.240 56.287 0.002 0.000 0.945 351 K CB 0.229 32.731 32.500 0.004 0.000 0.750 351 K HN 0.300 nan 8.250 nan 0.000 0.464 352 K N 0.124 120.536 120.400 0.020 0.000 2.437 352 K HA 0.056 4.375 4.320 -0.001 0.000 0.198 352 K C 0.144 176.819 176.600 0.125 0.000 1.024 352 K CA 0.075 56.404 56.287 0.069 0.000 1.148 352 K CB 0.287 32.821 32.500 0.057 0.000 0.860 352 K HN -0.039 nan 8.250 nan 0.000 0.515 353 N N 1.397 120.156 118.700 0.099 0.000 2.628 353 N HA 0.010 4.749 4.740 -0.001 0.000 0.299 353 N C -1.234 174.382 175.510 0.177 0.000 1.834 353 N CA -0.054 53.107 53.050 0.184 0.000 0.871 353 N CB 0.424 38.995 38.487 0.141 0.000 1.377 353 N HN -0.051 nan 8.380 nan 0.000 0.493 354 E N 0.575 120.864 120.200 0.147 0.000 2.398 354 E HA 0.172 4.521 4.350 -0.001 0.000 0.263 354 E C -2.246 174.485 176.600 0.218 0.000 1.046 354 E CA -1.505 54.971 56.400 0.125 0.000 0.908 354 E CB 0.097 29.856 29.700 0.097 0.000 0.963 354 E HN 0.280 nan 8.360 nan 0.000 0.431 355 P HA -0.086 nan 4.420 nan 0.000 0.262 355 P C -0.099 177.346 177.300 0.241 0.000 1.182 355 P CA 0.217 63.532 63.100 0.360 0.000 0.761 355 P CB 0.285 32.165 31.700 0.301 0.000 0.795 356 N N 5.425 124.255 118.700 0.217 0.000 2.416 356 N HA 0.057 4.796 4.740 -0.001 0.000 0.265 356 N C -1.610 173.947 175.510 0.078 0.000 1.195 356 N CA -1.942 51.190 53.050 0.136 0.000 0.943 356 N CB 0.101 38.662 38.487 0.124 0.000 1.115 356 N HN 0.184 nan 8.380 nan 0.000 0.481 357 P HA -0.124 nan 4.420 nan 0.000 0.219 357 P C 0.332 177.679 177.300 0.077 0.000 1.146 357 P CA 1.392 64.547 63.100 0.092 0.000 0.808 357 P CB 0.248 31.998 31.700 0.083 0.000 0.779 358 Q N -0.803 119.021 119.800 0.041 0.000 2.403 358 Q HA 0.037 4.376 4.340 -0.001 0.000 0.203 358 Q C 2.127 178.118 176.000 -0.016 0.000 0.932 358 Q CA -0.023 55.793 55.803 0.021 0.000 0.945 358 Q CB -0.265 28.466 28.738 -0.012 0.000 1.045 358 Q HN 0.392 nan 8.270 nan 0.000 0.511 359 R N 0.386 120.841 120.500 -0.075 0.000 2.103 359 R HA -0.161 4.178 4.340 -0.001 0.000 0.242 359 R C 1.341 177.550 176.300 -0.150 0.000 1.142 359 R CA 1.665 57.683 56.100 -0.136 0.000 0.960 359 R CB -0.700 29.433 30.300 -0.279 0.000 0.858 359 R HN 0.176 nan 8.270 nan 0.000 0.439 360 F N 1.817 121.812 119.950 0.075 0.000 2.325 360 F HA -0.069 4.458 4.527 -0.001 0.000 0.299 360 F C 2.095 177.925 175.800 0.049 0.000 1.090 360 F CA 1.025 59.056 58.000 0.050 0.000 1.392 360 F CB -0.063 38.956 39.000 0.032 0.000 1.053 360 F HN 0.035 nan 8.300 nan 0.000 0.521 361 D N 0.156 120.682 120.400 0.209 0.000 2.123 361 D HA -0.076 4.563 4.640 -0.001 0.000 0.200 361 D C 2.264 178.683 176.300 0.198 0.000 0.976 361 D CA 0.883 54.995 54.000 0.186 0.000 0.831 361 D CB -0.317 40.584 40.800 0.168 0.000 0.974 361 D HN 0.279 nan 8.370 nan 0.000 0.469 362 R N 1.031 121.602 120.500 0.118 0.000 2.081 362 R HA -0.066 4.274 4.340 -0.001 0.000 0.235 362 R C 2.618 179.037 176.300 0.199 0.000 1.131 362 R CA 0.981 57.136 56.100 0.091 0.000 0.960 362 R CB -0.595 29.541 30.300 -0.274 0.000 0.856 362 R HN 0.344 nan 8.270 nan 0.000 0.436 363 I N -1.858 118.840 120.570 0.214 0.000 3.083 363 I HA -0.001 4.168 4.170 -0.001 0.000 0.273 363 I C 1.745 177.921 176.117 0.098 0.000 1.297 363 I CA 1.208 62.620 61.300 0.187 0.000 1.452 363 I CB -0.263 37.817 38.000 0.134 0.000 1.078 363 I HN -0.035 nan 8.210 nan 0.000 0.484 364 A N 0.240 123.050 122.820 -0.017 0.000 2.275 364 A HA 0.109 4.428 4.320 -0.001 0.000 0.212 364 A C 1.089 178.424 177.584 -0.414 0.000 1.201 364 A CA 0.233 52.146 52.037 -0.207 0.000 0.843 364 A CB -0.809 17.999 19.000 -0.319 0.000 0.873 364 A HN 0.666 nan 8.150 nan 0.000 0.492 365 H N -1.929 117.192 119.070 0.085 0.000 2.662 365 H HA 0.140 4.695 4.556 -0.001 0.000 0.268 365 H C 1.516 176.852 175.328 0.012 0.000 1.152 365 H CA 0.514 56.582 56.048 0.032 0.000 1.072 365 H CB 0.439 30.206 29.762 0.008 0.000 1.660 365 H HN 0.288 nan 8.280 nan 0.000 0.584 366 T N 0.497 115.133 114.554 0.137 0.000 2.665 366 T HA -0.266 4.083 4.350 -0.001 0.000 0.268 366 T C 1.987 176.638 174.700 -0.082 0.000 1.035 366 T CA 1.773 63.946 62.100 0.121 0.000 1.151 366 T CB 0.047 69.071 68.868 0.260 0.000 0.862 366 T HN 0.404 nan 8.240 nan 0.000 0.438 367 K N 1.100 121.242 120.400 -0.429 0.000 2.089 367 K HA -0.240 4.079 4.320 -0.001 0.000 0.210 367 K C 2.239 178.610 176.600 -0.380 0.000 1.048 367 K CA 1.979 57.720 56.287 -0.910 0.000 0.926 367 K CB -0.046 31.636 32.500 -1.364 0.000 0.714 367 K HN 0.625 nan 8.250 nan 0.000 0.448 368 E N -0.594 119.485 120.200 -0.203 0.000 2.060 368 E HA -0.103 4.246 4.350 -0.001 0.000 0.189 368 E C 1.968 178.529 176.600 -0.065 0.000 0.974 368 E CA 1.468 57.804 56.400 -0.108 0.000 0.808 368 E CB -0.421 29.249 29.700 -0.049 0.000 0.768 368 E HN 0.426 nan 8.360 nan 0.000 0.453 369 T N 0.788 115.328 114.554 -0.023 0.000 2.962 369 T HA -0.135 4.215 4.350 -0.001 0.000 0.270 369 T C 2.153 176.845 174.700 -0.012 0.000 1.088 369 T CA 1.215 63.312 62.100 -0.006 0.000 1.127 369 T CB -0.528 68.358 68.868 0.030 0.000 0.883 369 T HN 0.326 nan 8.240 nan 0.000 0.493 370 M N 0.448 120.032 119.600 -0.027 0.000 2.358 370 M HA 0.109 4.588 4.480 -0.001 0.000 0.264 370 M C 1.901 178.168 176.300 -0.054 0.000 1.064 370 M CA 1.446 56.725 55.300 -0.035 0.000 1.093 370 M CB -0.942 31.635 32.600 -0.039 0.000 1.401 370 M HN 0.179 nan 8.290 nan 0.000 0.440 371 L N 0.757 121.945 121.223 -0.059 0.000 2.072 371 L HA -0.062 4.277 4.340 -0.001 0.000 0.205 371 L C 2.595 179.440 176.870 -0.042 0.000 1.079 371 L CA 1.461 56.268 54.840 -0.056 0.000 0.752 371 L CB -0.570 41.453 42.059 -0.059 0.000 0.906 371 L HN 0.551 nan 8.230 nan 0.000 0.436 372 S N -2.940 112.740 115.700 -0.033 0.000 2.524 372 S HA 0.061 4.530 4.470 -0.001 0.000 0.215 372 S C 0.200 174.793 174.600 -0.011 0.000 0.986 372 S CA -0.393 57.794 58.200 -0.021 0.000 0.911 372 S CB 0.077 63.265 63.200 -0.020 0.000 0.805 372 S HN 0.281 nan 8.310 nan 0.000 0.501 373 D N 0.103 120.496 120.400 -0.011 0.000 2.505 373 D HA 0.655 5.294 4.640 -0.001 0.000 0.250 373 D C 0.139 176.431 176.300 -0.013 0.000 1.164 373 D CA 0.247 54.249 54.000 0.004 0.000 0.870 373 D CB 1.135 41.950 40.800 0.024 0.000 1.160 373 D HN 0.312 nan 8.370 nan 0.000 0.549 374 G N 2.326 111.113 108.800 -0.022 0.000 2.455 374 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.223 374 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.223 374 G C 0.474 175.337 174.900 -0.062 0.000 1.226 374 G CA -0.328 44.732 45.100 -0.066 0.000 0.948 374 G HN 0.461 nan 8.290 nan 0.000 0.478 375 L N 1.119 122.266 121.223 -0.127 0.000 2.051 375 L HA -0.172 4.167 4.340 -0.001 0.000 0.214 375 L C 2.795 179.665 176.870 0.001 0.000 1.076 375 L CA 2.558 57.363 54.840 -0.059 0.000 0.758 375 L CB -0.367 41.623 42.059 -0.115 0.000 0.890 375 L HN 0.744 nan 8.230 nan 0.000 0.433 376 N N -1.289 117.398 118.700 -0.022 0.000 2.609 376 N HA -0.133 4.606 4.740 -0.001 0.000 0.190 376 N C 1.104 176.621 175.510 0.013 0.000 1.157 376 N CA 1.178 54.227 53.050 -0.001 0.000 0.918 376 N CB -0.294 38.184 38.487 -0.015 0.000 0.978 376 N HN 0.373 nan 8.380 nan 0.000 0.448 377 S N -1.754 113.957 115.700 0.019 0.000 2.780 377 S HA 0.235 4.705 4.470 -0.001 0.000 0.248 377 S C 0.109 174.746 174.600 0.062 0.000 1.036 377 S CA -0.804 57.417 58.200 0.034 0.000 1.061 377 S CB -0.301 62.915 63.200 0.026 0.000 1.037 377 S HN 0.146 nan 8.310 nan 0.000 0.584 378 L N 4.401 125.672 121.223 0.079 0.000 2.477 378 L HA 0.517 4.856 4.340 -0.001 0.000 0.272 378 L C -0.117 176.855 176.870 0.170 0.000 1.157 378 L CA 1.090 56.014 54.840 0.140 0.000 0.889 378 L CB 0.247 42.412 42.059 0.175 0.000 1.158 378 L HN 0.471 nan 8.230 nan 0.000 0.473 379 T N 2.810 117.485 114.554 0.201 0.000 2.912 379 T HA 0.773 5.123 4.350 -0.001 0.000 0.299 379 T C -0.835 174.026 174.700 0.267 0.000 1.052 379 T CA -0.491 61.694 62.100 0.140 0.000 0.996 379 T CB 1.507 70.424 68.868 0.082 0.000 1.070 379 T HN 0.735 nan 8.240 nan 0.000 0.465 380 Y N -0.409 119.929 120.300 0.065 0.000 2.774 380 Y HA 0.692 5.241 4.550 -0.001 0.000 0.346 380 Y C -2.033 173.905 175.900 0.064 0.000 1.222 380 Y CA -1.688 56.455 58.100 0.072 0.000 1.088 380 Y CB 1.284 39.787 38.460 0.071 0.000 1.354 380 Y HN 0.729 nan 8.280 nan 0.000 0.455 381 M N 2.781 122.501 119.600 0.200 0.000 2.259 381 M HA 0.515 4.995 4.480 -0.001 0.000 0.304 381 M C -1.415 175.019 176.300 0.224 0.000 1.019 381 M CA -1.115 54.248 55.300 0.106 0.000 0.922 381 M CB 2.295 34.941 32.600 0.076 0.000 1.600 381 M HN 0.538 nan 8.290 nan 0.000 0.433 382 V N 5.079 125.111 119.914 0.196 0.000 2.439 382 V HA 0.098 4.217 4.120 -0.001 0.000 0.271 382 V C 0.979 177.150 176.094 0.128 0.000 1.040 382 V CA 0.207 62.629 62.300 0.203 0.000 1.002 382 V CB 0.717 32.655 31.823 0.192 0.000 1.000 382 V HN 0.853 nan 8.190 nan 0.000 0.477 383 L N 3.413 124.712 121.223 0.125 0.000 2.463 383 L HA 0.420 4.759 4.340 -0.001 0.000 0.219 383 L C 0.854 177.773 176.870 0.081 0.000 1.088 383 L CA 0.553 55.451 54.840 0.096 0.000 0.849 383 L CB 0.223 42.343 42.059 0.100 0.000 1.012 383 L HN 0.704 nan 8.230 nan 0.000 0.468 384 E N -0.236 120.017 120.200 0.088 0.000 2.400 384 E HA 0.367 4.716 4.350 -0.001 0.000 0.285 384 E C -1.892 174.747 176.600 0.066 0.000 1.005 384 E CA -0.373 56.066 56.400 0.066 0.000 0.816 384 E CB 2.649 32.388 29.700 0.065 0.000 1.220 384 E HN -0.248 nan 8.360 nan 0.000 0.426 385 V N 3.428 123.362 119.914 0.034 0.000 2.531 385 V HA 0.400 4.519 4.120 -0.001 0.000 0.301 385 V C -0.843 175.218 176.094 -0.055 0.000 1.034 385 V CA -0.624 61.689 62.300 0.021 0.000 0.865 385 V CB 1.744 33.589 31.823 0.037 0.000 0.995 385 V HN 0.613 nan 8.190 nan 0.000 0.424 386 Q N 4.424 124.160 119.800 -0.107 0.000 2.309 386 Q HA 0.544 4.883 4.340 -0.001 0.000 0.270 386 Q C -0.925 174.839 176.000 -0.393 0.000 1.023 386 Q CA -0.873 54.743 55.803 -0.311 0.000 0.758 386 Q CB 2.529 31.012 28.738 -0.426 0.000 1.247 386 Q HN 0.485 nan 8.270 nan 0.000 0.455 387 R N 2.668 122.932 120.500 -0.393 0.000 2.198 387 R HA 0.339 4.678 4.340 -0.001 0.000 0.339 387 R C -0.945 175.091 176.300 -0.439 0.000 1.020 387 R CA -0.163 55.749 56.100 -0.314 0.000 0.864 387 R CB 0.151 30.342 30.300 -0.182 0.000 1.105 387 R HN 0.583 nan 8.270 nan 0.000 0.463 388 Y N 3.003 123.097 120.300 -0.343 0.000 2.519 388 Y HA 0.265 4.815 4.550 -0.001 0.000 0.324 388 Y C -0.972 174.788 175.900 -0.232 0.000 1.214 388 Y CA -2.179 55.704 58.100 -0.361 0.000 1.260 388 Y CB 1.236 39.266 38.460 -0.716 0.000 1.311 388 Y HN 0.348 nan 8.280 nan 0.000 0.505 389 P HA -0.101 nan 4.420 nan 0.000 0.218 389 P C 0.692 178.015 177.300 0.038 0.000 1.149 389 P CA 1.610 64.721 63.100 0.018 0.000 0.817 389 P CB 0.478 32.191 31.700 0.022 0.000 0.785 390 L N -2.410 118.887 121.223 0.122 0.000 2.693 390 L HA 0.220 4.560 4.340 -0.001 0.000 0.235 390 L C 0.411 177.610 176.870 0.548 0.000 1.127 390 L CA -0.295 54.725 54.840 0.299 0.000 0.914 390 L CB -0.119 42.171 42.059 0.385 0.000 1.193 390 L HN 0.056 nan 8.230 nan 0.000 0.502 391 Y N -4.585 115.815 120.300 0.166 0.000 2.810 391 Y HA 0.410 4.959 4.550 -0.001 0.000 0.355 391 Y C -1.038 174.888 175.900 0.043 0.000 1.211 391 Y CA -1.292 56.858 58.100 0.082 0.000 1.112 391 Y CB 0.677 39.170 38.460 0.056 0.000 1.383 391 Y HN -0.345 nan 8.280 nan 0.000 0.458 392 T N 2.751 117.302 114.554 -0.005 0.000 2.770 392 T HA 0.367 4.717 4.350 -0.001 0.000 0.283 392 T C -1.086 173.680 174.700 0.109 0.000 0.988 392 T CA -0.779 61.271 62.100 -0.083 0.000 0.957 392 T CB 0.803 69.528 68.868 -0.238 0.000 0.930 392 T HN 0.596 nan 8.240 nan 0.000 0.443 393 K N 4.676 125.149 120.400 0.122 0.000 2.367 393 K HA 0.502 4.821 4.320 -0.001 0.000 0.263 393 K C -0.928 175.750 176.600 0.129 0.000 1.000 393 K CA -0.599 55.804 56.287 0.193 0.000 0.891 393 K CB 0.568 33.256 32.500 0.313 0.000 1.117 393 K HN 0.565 nan 8.250 nan 0.000 0.443 394 I N 3.902 124.561 120.570 0.147 0.000 2.328 394 I HA 0.132 4.301 4.170 -0.001 0.000 0.287 394 I C -0.154 176.048 176.117 0.141 0.000 1.012 394 I CA -0.539 60.845 61.300 0.140 0.000 1.195 394 I CB 1.853 39.946 38.000 0.156 0.000 1.350 394 I HN 0.494 nan 8.210 nan 0.000 0.464 395 T N 6.636 121.273 114.554 0.139 0.000 2.743 395 T HA 0.455 4.804 4.350 -0.001 0.000 0.293 395 T C -0.075 174.714 174.700 0.149 0.000 0.945 395 T CA -0.458 61.733 62.100 0.152 0.000 1.030 395 T CB 1.020 69.977 68.868 0.148 0.000 0.912 395 T HN 0.421 nan 8.240 nan 0.000 0.483 396 V N 0.592 120.597 119.914 0.151 0.000 2.823 396 V HA 0.689 4.808 4.120 -0.001 0.000 0.312 396 V C -0.837 175.359 176.094 0.169 0.000 1.072 396 V CA -1.180 61.221 62.300 0.168 0.000 0.937 396 V CB 2.311 34.214 31.823 0.133 0.000 1.013 396 V HN 0.653 nan 8.190 nan 0.000 0.430 397 D N 3.080 123.595 120.400 0.191 0.000 2.412 397 D HA 0.379 5.019 4.640 -0.001 0.000 0.224 397 D C 0.692 177.123 176.300 0.217 0.000 1.093 397 D CA -0.491 53.616 54.000 0.178 0.000 0.850 397 D CB 1.387 42.275 40.800 0.146 0.000 1.046 397 D HN 0.780 nan 8.370 nan 0.000 0.507 398 I N 1.115 121.818 120.570 0.222 0.000 3.904 398 I HA 0.466 4.635 4.170 -0.001 0.000 0.333 398 I C 0.961 177.288 176.117 0.350 0.000 1.361 398 I CA -0.389 61.064 61.300 0.255 0.000 1.116 398 I CB -0.150 37.937 38.000 0.145 0.000 1.028 398 I HN 0.435 nan 8.210 nan 0.000 0.398 399 G N 2.031 110.996 108.800 0.276 0.000 2.632 399 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.224 399 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.224 399 G C -0.158 174.811 174.900 0.115 0.000 1.341 399 G CA -0.170 45.056 45.100 0.210 0.000 0.880 399 G HN 0.687 nan 8.290 nan 0.000 0.566 400 T N -1.242 113.237 114.554 -0.125 0.000 2.930 400 T HA 0.774 5.123 4.350 -0.001 0.000 0.290 400 T C -2.731 171.422 174.700 -0.912 0.000 1.052 400 T CA -1.183 60.609 62.100 -0.513 0.000 1.017 400 T CB 2.151 70.848 68.868 -0.285 0.000 1.137 400 T HN 0.579 nan 8.240 nan 0.000 0.511 401 P HA 0.442 nan 4.420 nan 0.000 0.270 401 P C -0.506 176.498 177.300 -0.493 0.000 1.223 401 P CA 0.187 62.503 63.100 -1.306 0.000 0.785 401 P CB 0.454 31.561 31.700 -0.989 0.000 0.923 402 S N 0.000 115.538 115.700 -0.270 0.000 2.498 402 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 402 S CA 0.000 58.143 58.200 -0.094 0.000 1.107 402 S CB 0.000 63.152 63.200 -0.080 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517