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_B 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 0.000 176.862 176.870 -0.013 0.000 1.165 131 L CA 0.000 54.833 54.840 -0.013 0.000 0.813 131 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 132 T N -0.906 113.642 114.554 -0.010 0.000 2.919 132 T HA 0.851 5.186 4.350 -0.025 0.000 0.282 132 T C 0.504 175.197 174.700 -0.013 0.000 1.020 132 T CA -0.211 61.882 62.100 -0.011 0.000 0.994 132 T CB 1.652 70.516 68.868 -0.007 0.000 1.180 132 T HN 1.295 nan 8.240 nan 0.000 0.566 133 A N 0.068 122.878 122.820 -0.016 0.000 2.561 133 A HA 0.374 4.679 4.320 -0.025 0.000 0.234 133 A C 0.822 178.399 177.584 -0.011 0.000 1.055 133 A CA -0.573 51.451 52.037 -0.022 0.000 0.756 133 A CB -0.984 17.999 19.000 -0.028 0.000 0.986 133 A HN 1.004 nan 8.150 nan 0.000 0.505 134 c N 4.137 122.731 118.600 -0.010 0.000 2.676 134 c HA 0.390 4.945 4.570 -0.025 0.000 0.416 134 c C -1.136 172.964 174.090 0.017 0.000 1.299 134 c CA -0.573 55.763 56.329 0.013 0.000 2.048 134 c CB -0.404 42.124 42.510 0.030 0.000 2.713 134 c HN 0.808 nan 8.230 nan 0.000 0.624 135 P HA -0.002 nan 4.420 nan 0.000 0.270 135 P C 0.723 178.051 177.300 0.047 0.000 1.227 135 P CA 0.233 63.352 63.100 0.032 0.000 0.788 135 P CB 0.519 32.239 31.700 0.033 0.000 0.926 136 E N 0.467 120.698 120.200 0.051 0.000 2.077 136 E HA -0.168 4.167 4.350 -0.025 0.000 0.193 136 E C 0.364 177.015 176.600 0.085 0.000 0.989 136 E CA 1.259 57.702 56.400 0.070 0.000 0.800 136 E CB 0.282 30.021 29.700 0.065 0.000 0.746 136 E HN 0.579 nan 8.360 nan 0.000 0.452 137 E N 0.232 120.476 120.200 0.073 0.000 2.187 137 E HA 0.177 4.512 4.350 -0.025 0.000 0.268 137 E C -1.178 175.451 176.600 0.048 0.000 0.896 137 E CA -0.300 56.144 56.400 0.074 0.000 0.766 137 E CB 1.484 31.240 29.700 0.093 0.000 1.142 137 E HN -0.080 nan 8.360 nan 0.000 0.408 138 S N 4.462 120.178 115.700 0.026 0.000 2.533 138 S HA 0.148 4.603 4.470 -0.025 0.000 0.282 138 S C -1.420 173.176 174.600 -0.006 0.000 1.304 138 S CA -1.147 57.059 58.200 0.010 0.000 1.063 138 S CB 0.826 64.023 63.200 -0.006 0.000 0.881 138 S HN 0.521 nan 8.310 nan 0.000 0.493 139 P HA 0.058 nan 4.420 nan 0.000 0.245 139 P C 0.793 178.087 177.300 -0.011 0.000 1.212 139 P CA 0.497 63.600 63.100 0.005 0.000 0.774 139 P CB 0.029 31.737 31.700 0.014 0.000 0.999 140 L N -1.567 119.642 121.223 -0.024 0.000 2.567 140 L HA 0.098 4.423 4.340 -0.025 0.000 0.225 140 L C 0.803 177.631 176.870 -0.071 0.000 1.119 140 L CA -0.369 54.449 54.840 -0.036 0.000 0.871 140 L CB -0.514 41.529 42.059 -0.026 0.000 1.036 140 L HN -0.085 nan 8.230 nan 0.000 0.459 141 L N 0.559 121.712 121.223 -0.116 0.000 2.514 141 L HA -0.050 4.275 4.340 -0.025 0.000 0.280 141 L C 1.161 177.962 176.870 -0.115 0.000 1.223 141 L CA 0.698 55.418 54.840 -0.199 0.000 0.864 141 L CB 1.009 42.787 42.059 -0.468 0.000 1.118 141 L HN -0.026 nan 8.230 nan 0.000 0.494 142 V N -0.420 119.437 119.914 -0.095 0.000 3.604 142 V HA 0.686 4.791 4.120 -0.025 0.000 0.277 142 V C 0.969 177.076 176.094 0.023 0.000 1.399 142 V CA 0.505 62.789 62.300 -0.028 0.000 1.034 142 V CB -0.204 31.596 31.823 -0.038 0.000 0.824 142 V HN 1.112 nan 8.190 nan 0.000 0.439 143 G N 1.535 110.365 108.800 0.049 0.000 2.498 143 G HA2 -0.179 3.766 3.960 -0.025 0.000 0.245 143 G HA3 -0.179 3.766 3.960 -0.025 0.000 0.245 143 G C -2.537 172.389 174.900 0.044 0.000 1.204 143 G CA -0.154 45.044 45.100 0.163 0.000 0.933 143 G HN 0.628 nan 8.290 nan 0.000 0.574 144 P HA 0.332 nan 4.420 nan 0.000 0.265 144 P C -0.240 177.027 177.300 -0.055 0.000 1.193 144 P CA 0.808 63.883 63.100 -0.041 0.000 0.765 144 P CB 0.347 32.011 31.700 -0.061 0.000 0.823 145 M N 2.015 121.566 119.600 -0.081 0.000 2.572 145 M HA 0.407 4.872 4.480 -0.025 0.000 0.299 145 M C -0.170 176.064 176.300 -0.111 0.000 1.205 145 M CA -1.029 54.220 55.300 -0.085 0.000 0.876 145 M CB 2.098 34.641 32.600 -0.096 0.000 1.728 145 M HN 0.085 nan 8.290 nan 0.000 0.458 146 L N 3.163 124.333 121.223 -0.088 0.000 2.290 146 L HA 0.437 4.762 4.340 -0.025 0.000 0.284 146 L C -0.859 175.911 176.870 -0.167 0.000 1.078 146 L CA -0.415 54.362 54.840 -0.105 0.000 0.815 146 L CB 0.606 42.632 42.059 -0.055 0.000 1.162 146 L HN 0.482 nan 8.230 nan 0.000 0.435 147 I N 4.008 124.400 120.570 -0.296 0.000 2.420 147 I HA 0.290 4.445 4.170 -0.025 0.000 0.282 147 I C -0.137 175.594 176.117 -0.644 0.000 1.019 147 I CA -0.375 60.573 61.300 -0.587 0.000 1.130 147 I CB 1.373 38.964 38.000 -0.682 0.000 1.262 147 I HN 0.672 nan 8.210 nan 0.000 0.454 148 E N 5.098 125.001 120.200 -0.495 0.000 2.312 148 E HA 0.580 4.915 4.350 -0.025 0.000 0.267 148 E C -1.384 174.852 176.600 -0.606 0.000 0.894 148 E CA -0.697 55.367 56.400 -0.561 0.000 0.773 148 E CB 1.942 31.524 29.700 -0.197 0.000 1.241 148 E HN 0.317 nan 8.360 nan 0.000 0.432 149 F N 1.929 121.761 119.950 -0.197 0.000 2.893 149 F HA 0.329 4.840 4.527 -0.026 0.000 0.340 149 F C 0.486 176.179 175.800 -0.178 0.000 1.300 149 F CA -0.609 57.072 58.000 -0.532 0.000 1.227 149 F CB 0.081 38.656 39.000 -0.707 0.000 1.044 149 F HN 0.348 nan 8.300 nan 0.000 0.512 150 N N 1.067 119.810 118.700 0.071 0.000 2.324 150 N HA 0.155 4.880 4.740 -0.025 0.000 0.192 150 N C 0.554 176.153 175.510 0.149 0.000 1.046 150 N CA 0.490 53.599 53.050 0.099 0.000 0.898 150 N CB 0.035 38.548 38.487 0.042 0.000 1.079 150 N HN 0.109 nan 8.380 nan 0.000 0.456 151 I N 2.881 123.521 120.570 0.118 0.000 2.662 151 I HA 0.065 4.220 4.170 -0.025 0.000 0.285 151 I C -2.041 174.126 176.117 0.083 0.000 1.161 151 I CA -1.310 60.030 61.300 0.067 0.000 1.415 151 I CB 0.067 38.068 38.000 0.001 0.000 1.385 151 I HN -0.002 nan 8.210 nan 0.000 0.552 152 P HA 0.092 nan 4.420 nan 0.000 0.269 152 P C -0.473 176.701 177.300 -0.209 0.000 1.209 152 P CA -0.177 62.893 63.100 -0.051 0.000 0.776 152 P CB 0.628 32.310 31.700 -0.031 0.000 0.876 153 V N 2.351 122.042 119.914 -0.373 0.000 2.837 153 V HA 0.339 4.444 4.120 -0.025 0.000 0.310 153 V C 0.190 176.147 176.094 -0.229 0.000 1.059 153 V CA -0.010 62.043 62.300 -0.411 0.000 1.004 153 V CB 1.595 33.078 31.823 -0.566 0.000 1.045 153 V HN 0.604 nan 8.190 nan 0.000 0.465 154 D N 2.506 122.807 120.400 -0.166 0.000 2.476 154 D HA 0.254 4.879 4.640 -0.025 0.000 0.251 154 D C 0.725 177.000 176.300 -0.042 0.000 1.291 154 D CA -0.407 53.542 54.000 -0.085 0.000 0.939 154 D CB 1.623 42.385 40.800 -0.064 0.000 1.221 154 D HN 0.381 nan 8.370 nan 0.000 0.567 155 L N 2.725 123.934 121.223 -0.022 0.000 2.129 155 L HA -0.200 4.125 4.340 -0.025 0.000 0.212 155 L C 2.407 179.288 176.870 0.019 0.000 1.087 155 L CA 0.896 55.747 54.840 0.018 0.000 0.757 155 L CB -0.220 41.857 42.059 0.030 0.000 0.896 155 L HN 0.297 nan 8.230 nan 0.000 0.434 156 K N -0.190 120.214 120.400 0.007 0.000 2.063 156 K HA -0.162 4.143 4.320 -0.025 0.000 0.208 156 K C 2.054 178.658 176.600 0.007 0.000 1.048 156 K CA 1.109 57.400 56.287 0.007 0.000 0.928 156 K CB -0.434 32.068 32.500 0.003 0.000 0.713 156 K HN 0.224 nan 8.250 nan 0.000 0.442 157 L N 1.035 122.262 121.223 0.005 0.000 2.044 157 L HA -0.118 4.207 4.340 -0.025 0.000 0.205 157 L C 2.343 179.232 176.870 0.033 0.000 1.075 157 L CA 1.199 56.047 54.840 0.014 0.000 0.747 157 L CB -0.785 41.277 42.059 0.006 0.000 0.903 157 L HN -0.115 nan 8.230 nan 0.000 0.435 158 V N 0.349 120.295 119.914 0.053 0.000 2.324 158 V HA -0.314 3.791 4.120 -0.025 0.000 0.250 158 V C 2.473 178.576 176.094 0.015 0.000 1.060 158 V CA 1.901 64.246 62.300 0.075 0.000 1.042 158 V CB -0.584 31.308 31.823 0.114 0.000 0.650 158 V HN 0.490 nan 8.190 nan 0.000 0.450 159 E N -0.272 119.930 120.200 0.004 0.000 2.077 159 E HA -0.297 4.039 4.350 -0.025 0.000 0.193 159 E C 2.269 178.856 176.600 -0.022 0.000 0.989 159 E CA 1.337 57.723 56.400 -0.024 0.000 0.800 159 E CB -0.187 29.507 29.700 -0.010 0.000 0.746 159 E HN 0.684 nan 8.360 nan 0.000 0.452 160 Q N 1.085 120.881 119.800 -0.007 0.000 2.061 160 Q HA -0.244 4.081 4.340 -0.025 0.000 0.204 160 Q C 2.065 178.060 176.000 -0.009 0.000 0.984 160 Q CA 1.623 57.422 55.803 -0.005 0.000 0.846 160 Q CB 0.079 28.818 28.738 0.002 0.000 0.902 160 Q HN 0.311 nan 8.270 nan 0.000 0.421 161 Q N -0.371 119.425 119.800 -0.006 0.000 2.297 161 Q HA -0.011 4.314 4.340 -0.025 0.000 0.204 161 Q C 0.099 176.077 176.000 -0.037 0.000 0.962 161 Q CA 0.534 56.328 55.803 -0.015 0.000 0.879 161 Q CB 0.327 29.061 28.738 -0.006 0.000 0.947 161 Q HN 0.338 nan 8.270 nan 0.000 0.462 162 N N 0.898 119.568 118.700 -0.051 0.000 2.735 162 N HA 0.116 4.841 4.740 -0.025 0.000 0.312 162 N C -2.133 173.339 175.510 -0.063 0.000 1.843 162 N CA -0.827 52.176 53.050 -0.079 0.000 0.945 162 N CB 1.020 39.422 38.487 -0.142 0.000 1.299 162 N HN 0.156 nan 8.380 nan 0.000 0.489 163 P HA -0.133 nan 4.420 nan 0.000 0.223 163 P C 1.118 178.421 177.300 0.004 0.000 1.144 163 P CA 1.013 64.103 63.100 -0.015 0.000 0.783 163 P CB 0.626 32.322 31.700 -0.006 0.000 0.771 164 K N -0.213 120.208 120.400 0.034 0.000 2.365 164 K HA 0.077 4.382 4.320 -0.025 0.000 0.197 164 K C 0.463 177.152 176.600 0.148 0.000 1.042 164 K CA 0.132 56.491 56.287 0.120 0.000 0.987 164 K CB -0.493 32.165 32.500 0.262 0.000 0.779 164 K HN -0.037 nan 8.250 nan 0.000 0.484 165 V N 2.993 122.935 119.914 0.047 0.000 2.479 165 V HA 0.048 4.153 4.120 -0.025 0.000 0.281 165 V C 0.293 176.367 176.094 -0.033 0.000 1.031 165 V CA -0.116 62.181 62.300 -0.005 0.000 1.038 165 V CB 0.826 32.531 31.823 -0.197 0.000 0.981 165 V HN 0.146 nan 8.190 nan 0.000 0.478 166 K N 4.054 124.432 120.400 -0.037 0.000 2.087 166 K HA 0.467 4.772 4.320 -0.025 0.000 0.255 166 K C -0.092 176.473 176.600 -0.059 0.000 0.988 166 K CA -0.924 55.330 56.287 -0.055 0.000 0.915 166 K CB 1.582 34.038 32.500 -0.074 0.000 1.043 166 K HN 0.484 nan 8.250 nan 0.000 0.457 167 L N 1.586 122.774 121.223 -0.058 0.000 2.742 167 L HA -0.244 4.081 4.340 -0.025 0.000 0.297 167 L C 0.991 177.818 176.870 -0.073 0.000 1.238 167 L CA 1.770 56.572 54.840 -0.064 0.000 0.895 167 L CB -0.311 41.708 42.059 -0.065 0.000 1.166 167 L HN 1.133 nan 8.230 nan 0.000 0.494 168 G N 2.465 111.216 108.800 -0.081 0.000 2.175 168 G HA2 -0.184 3.761 3.960 -0.025 0.000 0.244 168 G HA3 -0.184 3.761 3.960 -0.025 0.000 0.244 168 G C 0.815 175.674 174.900 -0.068 0.000 0.982 168 G CA 0.089 45.129 45.100 -0.099 0.000 0.641 168 G HN 1.858 nan 8.290 nan 0.000 0.527 169 G N -0.782 108.019 108.800 0.001 0.000 2.289 169 G HA2 -0.138 3.807 3.960 -0.025 0.000 0.280 169 G HA3 -0.138 3.807 3.960 -0.025 0.000 0.280 169 G C 0.094 175.026 174.900 0.053 0.000 1.089 169 G CA 0.817 45.993 45.100 0.126 0.000 0.939 169 G HN 0.803 nan 8.290 nan 0.000 0.499 170 R N -0.867 119.596 120.500 -0.061 0.000 2.532 170 R HA 0.714 5.039 4.340 -0.025 0.000 0.295 170 R C -0.951 175.228 176.300 -0.202 0.000 0.968 170 R CA -0.837 55.164 56.100 -0.166 0.000 0.916 170 R CB 1.811 32.006 30.300 -0.175 0.000 1.124 170 R HN 0.472 nan 8.270 nan 0.000 0.463 171 Y N -0.200 119.773 120.300 -0.545 0.000 2.441 171 Y HA 0.351 4.886 4.550 -0.025 0.000 0.334 171 Y C -1.421 174.287 175.900 -0.319 0.000 1.061 171 Y CA -0.301 57.530 58.100 -0.449 0.000 1.032 171 Y CB 2.241 40.359 38.460 -0.569 0.000 1.266 171 Y HN 0.485 nan 8.280 nan 0.000 0.441 172 T N 8.004 121.957 114.554 -1.001 0.000 2.928 172 T HA 0.411 4.746 4.350 -0.025 0.000 0.296 172 T C -2.897 171.262 174.700 -0.901 0.000 1.000 172 T CA -1.391 60.288 62.100 -0.702 0.000 0.989 172 T CB 1.813 70.460 68.868 -0.368 0.000 1.005 172 T HN 0.373 nan 8.240 nan 0.000 0.442 173 P HA 0.149 nan 4.420 nan 0.000 0.267 173 P C 0.834 178.023 177.300 -0.185 0.000 1.200 173 P CA -0.152 62.785 63.100 -0.270 0.000 0.772 173 P CB 0.442 32.132 31.700 -0.016 0.000 0.855 174 M N -0.251 119.289 119.600 -0.100 0.000 2.514 174 M HA 0.138 4.604 4.480 -0.025 0.000 0.258 174 M C 0.359 176.642 176.300 -0.029 0.000 1.159 174 M CA 0.970 56.230 55.300 -0.067 0.000 1.116 174 M CB -0.105 32.467 32.600 -0.046 0.000 1.333 174 M HN -0.018 nan 8.290 nan 0.000 0.487 175 D N 1.714 122.112 120.400 -0.004 0.000 2.234 175 D HA 0.047 4.672 4.640 -0.025 0.000 0.205 175 D C 0.959 177.261 176.300 0.003 0.000 0.962 175 D CA 0.908 54.913 54.000 0.007 0.000 0.855 175 D CB 0.283 41.099 40.800 0.026 0.000 0.951 175 D HN 0.620 nan 8.370 nan 0.000 0.500 176 c N -1.477 117.123 118.600 -0.000 0.000 3.336 176 c HA 0.660 5.215 4.570 -0.025 0.000 0.339 176 c C -0.646 173.436 174.090 -0.013 0.000 1.468 176 c CA -1.415 54.912 56.329 -0.003 0.000 1.287 176 c CB 0.854 43.370 42.510 0.009 0.000 1.682 176 c HN -0.021 nan 8.230 nan 0.000 0.451 177 I N 2.465 123.024 120.570 -0.017 0.000 2.330 177 I HA 0.407 4.562 4.170 -0.025 0.000 0.289 177 I C 0.409 176.506 176.117 -0.034 0.000 1.001 177 I CA 0.288 61.572 61.300 -0.027 0.000 1.193 177 I CB 1.567 39.548 38.000 -0.032 0.000 1.345 177 I HN 0.787 nan 8.210 nan 0.000 0.461 178 S N 7.955 123.641 115.700 -0.024 0.000 2.499 178 S HA 0.405 4.860 4.470 -0.025 0.000 0.279 178 S C -1.261 173.269 174.600 -0.116 0.000 1.219 178 S CA -1.284 56.889 58.200 -0.046 0.000 1.062 178 S CB 1.001 64.234 63.200 0.054 0.000 0.978 178 S HN 0.508 nan 8.310 nan 0.000 0.489 179 P HA 0.115 nan 4.420 nan 0.000 0.255 179 P C -0.599 176.528 177.300 -0.289 0.000 1.248 179 P CA 0.167 63.089 63.100 -0.296 0.000 0.807 179 P CB -0.019 31.468 31.700 -0.355 0.000 1.150 180 H N 1.242 120.330 119.070 0.030 0.000 2.746 180 H HA 0.315 4.856 4.556 -0.025 0.000 0.269 180 H C 0.095 175.487 175.328 0.106 0.000 1.248 180 H CA -0.389 55.684 56.048 0.042 0.000 1.258 180 H CB 0.420 30.200 29.762 0.031 0.000 1.441 180 H HN 0.075 nan 8.280 nan 0.000 0.508 181 K N 3.008 123.528 120.400 0.199 0.000 2.231 181 K HA 0.297 4.602 4.320 -0.025 0.000 0.275 181 K C -0.413 176.386 176.600 0.330 0.000 1.105 181 K CA -0.411 56.047 56.287 0.283 0.000 0.931 181 K CB 0.997 33.597 32.500 0.167 0.000 1.296 181 K HN 0.189 nan 8.250 nan 0.000 0.446 182 V N 2.348 122.470 119.914 0.347 0.000 2.370 182 V HA 0.395 4.500 4.120 -0.025 0.000 0.283 182 V C 0.111 176.172 176.094 -0.055 0.000 1.023 182 V CA -1.055 61.318 62.300 0.120 0.000 0.857 182 V CB 1.282 33.184 31.823 0.133 0.000 0.985 182 V HN 0.719 nan 8.190 nan 0.000 0.443 183 A N 6.488 128.923 122.820 -0.641 0.000 2.274 183 A HA 0.802 5.107 4.320 -0.025 0.000 0.309 183 A C -0.413 177.014 177.584 -0.261 0.000 1.226 183 A CA -0.425 51.151 52.037 -0.768 0.000 0.853 183 A CB 0.216 18.409 19.000 -1.345 0.000 1.146 183 A HN 0.815 nan 8.150 nan 0.000 0.518 184 I N 4.285 124.876 120.570 0.035 0.000 2.330 184 I HA 0.247 4.402 4.170 -0.025 0.000 0.289 184 I C -0.717 175.464 176.117 0.108 0.000 1.001 184 I CA -0.485 60.867 61.300 0.087 0.000 1.193 184 I CB 1.150 39.302 38.000 0.253 0.000 1.345 184 I HN 0.403 nan 8.210 nan 0.000 0.461 185 I N 7.784 128.374 120.570 0.033 0.000 2.321 185 I HA 0.402 4.557 4.170 -0.025 0.000 0.291 185 I C 0.026 176.200 176.117 0.096 0.000 0.998 185 I CA -0.578 60.783 61.300 0.102 0.000 1.227 185 I CB 1.108 39.214 38.000 0.175 0.000 1.368 185 I HN 0.419 nan 8.210 nan 0.000 0.466 186 I N 8.406 128.988 120.570 0.020 0.000 2.354 186 I HA 0.289 4.444 4.170 -0.025 0.000 0.286 186 I C -2.202 173.981 176.117 0.109 0.000 1.007 186 I CA -1.851 59.431 61.300 -0.030 0.000 1.167 186 I CB 1.991 39.804 38.000 -0.311 0.000 1.320 186 I HN 0.254 nan 8.210 nan 0.000 0.458 187 P HA 0.199 nan 4.420 nan 0.000 0.271 187 P C -1.061 176.528 177.300 0.482 0.000 1.218 187 P CA 0.068 63.332 63.100 0.273 0.000 0.780 187 P CB 0.987 32.819 31.700 0.218 0.000 0.901 188 F N 1.889 122.034 119.950 0.325 0.000 2.650 188 F HA 0.544 5.056 4.527 -0.025 0.000 0.310 188 F C -1.126 174.843 175.800 0.283 0.000 1.112 188 F CA -0.715 57.428 58.000 0.238 0.000 0.986 188 F CB 2.057 41.105 39.000 0.081 0.000 1.285 188 F HN 0.189 nan 8.300 nan 0.000 0.440 189 R N 4.753 124.943 120.500 -0.516 0.000 2.659 189 R HA 0.193 4.518 4.340 -0.025 0.000 0.290 189 R C -0.898 174.987 176.300 -0.692 0.000 1.253 189 R CA -0.481 55.401 56.100 -0.364 0.000 1.010 189 R CB 1.164 31.447 30.300 -0.028 0.000 1.236 189 R HN 0.900 nan 8.270 nan 0.000 0.413 190 N N 2.295 120.623 118.700 -0.621 0.000 2.714 190 N HA -0.184 4.541 4.740 -0.025 0.000 0.253 190 N C -1.077 174.109 175.510 -0.539 0.000 1.024 190 N CA 0.749 53.552 53.050 -0.412 0.000 0.726 190 N CB -0.048 38.306 38.487 -0.221 0.000 0.908 190 N HN 0.603 nan 8.380 nan 0.000 0.542 191 R N 0.491 120.510 120.500 -0.803 0.000 2.711 191 R HA 0.141 4.466 4.340 -0.025 0.000 0.350 191 R C 0.901 177.181 176.300 -0.034 0.000 1.146 191 R CA -0.399 55.382 56.100 -0.531 0.000 1.190 191 R CB 0.421 30.331 30.300 -0.649 0.000 1.312 191 R HN 0.365 nan 8.270 nan 0.000 0.635 192 Q N 1.133 121.010 119.800 0.128 0.000 2.096 192 Q HA -0.139 4.186 4.340 -0.025 0.000 0.204 192 Q C 1.316 177.397 176.000 0.136 0.000 0.982 192 Q CA 1.808 57.747 55.803 0.227 0.000 0.850 192 Q CB 0.338 29.167 28.738 0.152 0.000 0.901 192 Q HN 0.156 nan 8.270 nan 0.000 0.422 193 E N -0.645 119.611 120.200 0.094 0.000 2.110 193 E HA -0.186 4.149 4.350 -0.025 0.000 0.193 193 E C 1.940 178.720 176.600 0.300 0.000 0.988 193 E CA 1.218 57.699 56.400 0.136 0.000 0.804 193 E CB -0.315 29.478 29.700 0.154 0.000 0.745 193 E HN 0.544 nan 8.360 nan 0.000 0.458 194 H N 0.501 119.658 119.070 0.145 0.000 2.357 194 H HA 0.017 4.558 4.556 -0.025 0.000 0.301 194 H C 2.210 177.690 175.328 0.254 0.000 1.082 194 H CA 0.646 56.812 56.048 0.196 0.000 1.342 194 H CB -0.569 29.267 29.762 0.123 0.000 1.389 194 H HN 0.067 nan 8.280 nan 0.000 0.511 195 L N 0.570 121.999 121.223 0.342 0.000 2.042 195 L HA -0.256 4.069 4.340 -0.025 0.000 0.210 195 L C 2.113 179.104 176.870 0.201 0.000 1.076 195 L CA 1.599 56.561 54.840 0.204 0.000 0.749 195 L CB -0.207 41.847 42.059 -0.008 0.000 0.893 195 L HN 0.270 nan 8.230 nan 0.000 0.432 196 K N -0.926 119.542 120.400 0.112 0.000 2.020 196 K HA -0.257 4.048 4.320 -0.025 0.000 0.212 196 K C 1.967 178.624 176.600 0.095 0.000 1.050 196 K CA 2.167 58.466 56.287 0.020 0.000 0.929 196 K CB -0.465 31.942 32.500 -0.155 0.000 0.714 196 K HN 0.295 nan 8.250 nan 0.000 0.443 197 Y N -0.890 119.559 120.300 0.248 0.000 2.181 197 Y HA -0.289 4.246 4.550 -0.025 0.000 0.288 197 Y C 2.401 178.568 175.900 0.445 0.000 1.146 197 Y CA 1.150 59.461 58.100 0.351 0.000 1.164 197 Y CB -0.277 38.403 38.460 0.366 0.000 0.982 197 Y HN 0.274 nan 8.280 nan 0.000 0.515 198 W N 0.756 122.280 121.300 0.372 0.000 2.317 198 W HA -0.275 4.370 4.660 -0.026 0.000 0.318 198 W C 1.891 178.520 176.519 0.183 0.000 1.227 198 W CA 2.057 59.559 57.345 0.261 0.000 1.269 198 W CB -0.498 29.057 29.460 0.157 0.000 1.155 198 W HN -0.023 nan 8.180 nan 0.000 0.484 199 L N -0.968 120.555 121.223 0.500 0.000 2.046 199 L HA -0.253 4.072 4.340 -0.025 0.000 0.208 199 L C 2.422 179.420 176.870 0.215 0.000 1.077 199 L CA 1.641 56.706 54.840 0.375 0.000 0.747 199 L CB -1.474 40.825 42.059 0.400 0.000 0.896 199 L HN 0.078 nan 8.230 nan 0.000 0.432 200 Y N -0.137 120.195 120.300 0.054 0.000 2.151 200 Y HA -0.337 4.198 4.550 -0.025 0.000 0.284 200 Y C 2.261 178.047 175.900 -0.190 0.000 1.166 200 Y CA 1.632 59.670 58.100 -0.104 0.000 1.163 200 Y CB -0.467 37.860 38.460 -0.222 0.000 0.974 200 Y HN 0.080 nan 8.280 nan 0.000 0.511 201 Y N -1.737 118.471 120.300 -0.153 0.000 2.301 201 Y HA -0.108 4.427 4.550 -0.024 0.000 0.295 201 Y C 2.337 177.970 175.900 -0.444 0.000 1.119 201 Y CA 0.317 58.212 58.100 -0.342 0.000 1.162 201 Y CB -0.149 38.204 38.460 -0.179 0.000 1.046 201 Y HN 0.043 nan 8.280 nan 0.000 0.538 202 L N -0.426 120.516 121.223 -0.467 0.000 2.093 202 L HA -0.220 4.105 4.340 -0.025 0.000 0.208 202 L C 2.255 178.792 176.870 -0.555 0.000 1.085 202 L CA 1.800 56.181 54.840 -0.765 0.000 0.755 202 L CB -1.325 39.789 42.059 -1.575 0.000 0.904 202 L HN 0.410 nan 8.230 nan 0.000 0.435 203 H N -0.027 118.864 119.070 -0.299 0.000 2.319 203 H HA -0.108 4.433 4.556 -0.025 0.000 0.299 203 H C -0.309 174.884 175.328 -0.225 0.000 1.092 203 H CA 1.789 57.739 56.048 -0.165 0.000 1.302 203 H CB -1.347 28.398 29.762 -0.029 0.000 1.373 203 H HN 0.268 nan 8.280 nan 0.000 0.497 204 P HA -0.082 nan 4.420 nan 0.000 0.217 204 P C 1.791 178.968 177.300 -0.205 0.000 1.150 204 P CA 0.991 63.992 63.100 -0.165 0.000 0.832 204 P CB -0.076 31.513 31.700 -0.187 0.000 0.787 205 I N -1.212 119.200 120.570 -0.264 0.000 2.142 205 I HA -0.235 3.920 4.170 -0.025 0.000 0.240 205 I C 2.210 178.141 176.117 -0.310 0.000 1.078 205 I CA 1.439 62.563 61.300 -0.293 0.000 1.343 205 I CB -0.724 37.045 38.000 -0.385 0.000 1.046 205 I HN -0.122 nan 8.210 nan 0.000 0.405 206 L N -0.086 120.885 121.223 -0.420 0.000 2.083 206 L HA -0.247 4.078 4.340 -0.025 0.000 0.209 206 L C 2.584 179.325 176.870 -0.215 0.000 1.083 206 L CA 1.402 55.959 54.840 -0.473 0.000 0.752 206 L CB -0.631 40.814 42.059 -1.024 0.000 0.899 206 L HN 0.324 nan 8.230 nan 0.000 0.433 207 Q N -0.415 119.266 119.800 -0.199 0.000 2.079 207 Q HA -0.179 4.146 4.340 -0.025 0.000 0.200 207 Q C 2.366 178.327 176.000 -0.066 0.000 0.974 207 Q CA 1.184 56.846 55.803 -0.235 0.000 0.840 207 Q CB -0.031 28.407 28.738 -0.500 0.000 0.898 207 Q HN 0.321 nan 8.270 nan 0.000 0.430 208 R N 0.553 120.990 120.500 -0.104 0.000 2.120 208 R HA -0.134 4.191 4.340 -0.025 0.000 0.234 208 R C 1.826 178.102 176.300 -0.039 0.000 1.123 208 R CA 1.292 57.350 56.100 -0.070 0.000 0.975 208 R CB 0.105 30.339 30.300 -0.110 0.000 0.866 208 R HN 0.290 nan 8.270 nan 0.000 0.446 209 Q N 0.147 119.918 119.800 -0.049 0.000 2.482 209 Q HA -0.058 4.267 4.340 -0.025 0.000 0.209 209 Q C -0.325 175.724 176.000 0.081 0.000 0.961 209 Q CA 0.272 56.068 55.803 -0.011 0.000 0.945 209 Q CB 0.391 29.103 28.738 -0.043 0.000 1.012 209 Q HN 0.296 nan 8.270 nan 0.000 0.515 210 Q N 0.010 119.892 119.800 0.137 0.000 2.468 210 Q HA -0.197 4.128 4.340 -0.025 0.000 0.289 210 Q C -0.981 175.183 176.000 0.272 0.000 1.299 210 Q CA 0.250 56.186 55.803 0.221 0.000 0.838 210 Q CB -1.922 26.904 28.738 0.147 0.000 1.195 210 Q HN 0.404 nan 8.270 nan 0.000 0.456 211 L N -0.107 121.326 121.223 0.349 0.000 2.379 211 L HA 0.431 4.756 4.340 -0.025 0.000 0.269 211 L C 0.516 177.680 176.870 0.489 0.000 1.084 211 L CA -0.786 54.289 54.840 0.393 0.000 0.802 211 L CB 0.713 42.975 42.059 0.338 0.000 1.175 211 L HN -0.038 nan 8.230 nan 0.000 0.448 212 D N 1.770 122.376 120.400 0.344 0.000 2.456 212 D HA 0.264 4.889 4.640 -0.025 0.000 0.219 212 D C -1.058 175.439 176.300 0.329 0.000 1.126 212 D CA -0.111 54.014 54.000 0.209 0.000 0.890 212 D CB 0.121 41.016 40.800 0.158 0.000 1.025 212 D HN 0.322 nan 8.370 nan 0.000 0.511 213 Y N 0.596 121.039 120.300 0.238 0.000 2.633 213 Y HA 0.865 5.400 4.550 -0.024 0.000 0.339 213 Y C -0.271 175.792 175.900 0.271 0.000 1.045 213 Y CA -1.464 56.801 58.100 0.275 0.000 1.098 213 Y CB 1.365 39.960 38.460 0.224 0.000 1.296 213 Y HN 0.194 nan 8.280 nan 0.000 0.494 214 G N 1.821 110.883 108.800 0.437 0.000 2.701 214 G HA2 0.597 4.542 3.960 -0.025 0.000 0.300 214 G HA3 0.597 4.542 3.960 -0.025 0.000 0.300 214 G C -1.963 173.097 174.900 0.267 0.000 1.410 214 G CA -0.900 44.368 45.100 0.280 0.000 1.014 214 G HN 0.522 nan 8.290 nan 0.000 0.509 215 I N 1.628 122.254 120.570 0.093 0.000 2.321 215 I HA 0.376 4.531 4.170 -0.025 0.000 0.291 215 I C -1.039 174.955 176.117 -0.205 0.000 0.998 215 I CA -1.344 60.018 61.300 0.104 0.000 1.227 215 I CB 0.749 38.905 38.000 0.260 0.000 1.368 215 I HN 0.357 nan 8.210 nan 0.000 0.466 216 Y N 4.931 125.266 120.300 0.057 0.000 2.338 216 Y HA 0.461 4.996 4.550 -0.025 0.000 0.333 216 Y C 0.037 175.922 175.900 -0.025 0.000 0.968 216 Y CA -0.928 57.201 58.100 0.049 0.000 1.123 216 Y CB 1.961 40.442 38.460 0.035 0.000 1.165 216 Y HN 0.187 nan 8.280 nan 0.000 0.452 217 V N 5.674 125.640 119.914 0.088 0.000 2.350 217 V HA 0.335 4.440 4.120 -0.025 0.000 0.276 217 V C -0.292 175.834 176.094 0.053 0.000 1.028 217 V CA -0.660 61.602 62.300 -0.063 0.000 0.860 217 V CB 0.960 32.583 31.823 -0.333 0.000 0.990 217 V HN 0.502 nan 8.190 nan 0.000 0.453 218 I N 4.436 125.068 120.570 0.103 0.000 2.306 218 I HA 0.310 4.465 4.170 -0.025 0.000 0.288 218 I C 0.162 176.401 176.117 0.203 0.000 1.036 218 I CA -0.423 60.954 61.300 0.128 0.000 1.221 218 I CB 0.714 38.765 38.000 0.085 0.000 1.385 218 I HN 0.571 nan 8.210 nan 0.000 0.472 219 N N 5.628 124.459 118.700 0.219 0.000 2.414 219 N HA 0.078 4.804 4.740 -0.025 0.000 0.256 219 N C -0.222 175.445 175.510 0.262 0.000 1.029 219 N CA -0.179 53.078 53.050 0.345 0.000 0.948 219 N CB 0.927 39.609 38.487 0.326 0.000 1.102 219 N HN 0.522 nan 8.380 nan 0.000 0.496 220 Q N 2.928 122.896 119.800 0.279 0.000 2.296 220 Q HA 0.434 4.759 4.340 -0.025 0.000 0.263 220 Q C -0.632 175.493 176.000 0.208 0.000 1.026 220 Q CA -0.665 55.265 55.803 0.211 0.000 0.912 220 Q CB 0.525 29.392 28.738 0.215 0.000 1.198 220 Q HN 0.729 nan 8.270 nan 0.000 0.407 221 A N 3.380 126.306 122.820 0.178 0.000 2.257 221 A HA 0.841 5.146 4.320 -0.025 0.000 0.289 221 A C 0.456 178.128 177.584 0.147 0.000 1.095 221 A CA 0.446 52.576 52.037 0.155 0.000 0.836 221 A CB 0.413 19.496 19.000 0.138 0.000 1.111 221 A HN 1.141 nan 8.150 nan 0.000 0.497 222 G N -0.398 108.475 108.800 0.120 0.000 2.685 222 G HA2 0.004 3.949 3.960 -0.025 0.000 0.387 222 G HA3 0.004 3.949 3.960 -0.025 0.000 0.387 222 G C -0.242 174.722 174.900 0.107 0.000 1.324 222 G CA 0.129 45.294 45.100 0.109 0.000 0.878 222 G HN 0.763 nan 8.290 nan 0.000 0.527 223 E N -0.375 119.881 120.200 0.092 0.000 2.630 223 E HA 0.253 4.588 4.350 -0.025 0.000 0.218 223 E C 0.974 177.631 176.600 0.094 0.000 0.977 223 E CA 0.345 56.795 56.400 0.083 0.000 1.038 223 E CB 0.766 30.498 29.700 0.053 0.000 1.051 223 E HN 0.450 nan 8.360 nan 0.000 0.487 224 S N 1.534 117.303 115.700 0.115 0.000 2.589 224 S HA 0.180 4.635 4.470 -0.025 0.000 0.265 224 S C 0.791 175.527 174.600 0.227 0.000 1.342 224 S CA -0.308 57.963 58.200 0.117 0.000 1.005 224 S CB 0.513 63.762 63.200 0.082 0.000 0.909 224 S HN 0.122 nan 8.310 nan 0.000 0.555 225 M N 1.678 121.432 119.600 0.258 0.000 2.252 225 M HA 0.145 4.610 4.480 -0.025 0.000 0.333 225 M C -0.009 176.561 176.300 0.450 0.000 1.111 225 M CA -0.126 55.371 55.300 0.329 0.000 1.140 225 M CB -0.656 32.133 32.600 0.316 0.000 1.538 225 M HN 0.579 nan 8.290 nan 0.000 0.448 226 F N 3.505 123.570 119.950 0.192 0.000 2.608 226 F HA -0.037 4.474 4.527 -0.026 0.000 0.380 226 F C 0.807 176.655 175.800 0.080 0.000 1.083 226 F CA 0.506 58.583 58.000 0.130 0.000 1.266 226 F CB 0.088 39.139 39.000 0.085 0.000 1.076 226 F HN 0.494 nan 8.300 nan 0.000 0.574 227 N N 5.991 124.385 118.700 -0.509 0.000 2.904 227 N HA 0.131 4.856 4.740 -0.025 0.000 0.257 227 N C 1.119 176.189 175.510 -0.733 0.000 1.363 227 N CA -0.260 52.423 53.050 -0.612 0.000 0.856 227 N CB 0.166 38.125 38.487 -0.880 0.000 1.166 227 N HN 0.856 nan 8.380 nan 0.000 0.499 228 R N 1.919 122.026 120.500 -0.656 0.000 2.094 228 R HA -0.184 4.141 4.340 -0.025 0.000 0.239 228 R C 1.559 177.691 176.300 -0.280 0.000 1.137 228 R CA 2.253 58.084 56.100 -0.449 0.000 0.943 228 R CB -0.126 30.107 30.300 -0.111 0.000 0.850 228 R HN 0.422 nan 8.270 nan 0.000 0.433 229 A N 0.898 123.562 122.820 -0.260 0.000 1.902 229 A HA -0.214 4.091 4.320 -0.025 0.000 0.217 229 A C 2.125 179.651 177.584 -0.097 0.000 1.181 229 A CA 1.798 53.737 52.037 -0.163 0.000 0.623 229 A CB -0.509 18.363 19.000 -0.214 0.000 0.818 229 A HN 0.462 nan 8.150 nan 0.000 0.443 230 K N -0.322 119.945 120.400 -0.221 0.000 2.097 230 K HA -0.017 4.288 4.320 -0.025 0.000 0.206 230 K C 1.775 178.268 176.600 -0.177 0.000 1.049 230 K CA 1.216 57.382 56.287 -0.203 0.000 0.933 230 K CB -0.308 32.001 32.500 -0.318 0.000 0.717 230 K HN 0.472 nan 8.250 nan 0.000 0.442 231 L N 0.721 121.818 121.223 -0.211 0.000 2.141 231 L HA -0.152 4.173 4.340 -0.025 0.000 0.209 231 L C 2.199 179.042 176.870 -0.046 0.000 1.094 231 L CA 0.801 55.549 54.840 -0.152 0.000 0.763 231 L CB -0.301 41.650 42.059 -0.180 0.000 0.908 231 L HN 0.220 nan 8.230 nan 0.000 0.437 232 L N -0.590 120.646 121.223 0.021 0.000 2.093 232 L HA -0.167 4.158 4.340 -0.025 0.000 0.208 232 L C 2.329 179.256 176.870 0.094 0.000 1.085 232 L CA 0.815 55.756 54.840 0.168 0.000 0.755 232 L CB -0.615 41.593 42.059 0.248 0.000 0.904 232 L HN 0.327 nan 8.230 nan 0.000 0.435 233 N N -0.010 118.703 118.700 0.022 0.000 2.104 233 N HA -0.153 4.572 4.740 -0.025 0.000 0.190 233 N C 1.893 177.385 175.510 -0.031 0.000 1.024 233 N CA 1.173 54.228 53.050 0.009 0.000 0.853 233 N CB -0.452 38.033 38.487 -0.004 0.000 1.008 233 N HN 0.077 nan 8.380 nan 0.000 0.424 234 V N 0.766 120.577 119.914 -0.172 0.000 2.343 234 V HA -0.164 3.941 4.120 -0.025 0.000 0.247 234 V C 2.378 178.370 176.094 -0.171 0.000 1.051 234 V CA 2.010 64.086 62.300 -0.375 0.000 1.036 234 V CB -1.183 30.270 31.823 -0.617 0.000 0.654 234 V HN 0.362 nan 8.190 nan 0.000 0.451 235 G N -0.887 107.870 108.800 -0.071 0.000 2.418 235 G HA2 -0.325 3.620 3.960 -0.025 0.000 0.217 235 G HA3 -0.325 3.620 3.960 -0.025 0.000 0.217 235 G C 1.537 176.369 174.900 -0.114 0.000 1.158 235 G CA 1.036 46.104 45.100 -0.052 0.000 0.771 235 G HN 0.494 nan 8.290 nan 0.000 0.545 236 F N 1.549 121.330 119.950 -0.282 0.000 2.046 236 F HA -0.035 4.477 4.527 -0.024 0.000 0.297 236 F C 2.703 178.308 175.800 -0.324 0.000 1.123 236 F CA 2.110 59.774 58.000 -0.560 0.000 1.199 236 F CB -0.135 38.253 39.000 -1.020 0.000 0.972 236 F HN -0.013 nan 8.300 nan 0.000 0.474 237 K N -0.066 120.286 120.400 -0.080 0.000 2.026 237 K HA -0.170 4.135 4.320 -0.025 0.000 0.208 237 K C 2.019 178.576 176.600 -0.072 0.000 1.048 237 K CA 1.636 57.882 56.287 -0.069 0.000 0.929 237 K CB -0.309 32.283 32.500 0.154 0.000 0.713 237 K HN 0.339 nan 8.250 nan 0.000 0.439 238 E N 0.473 120.649 120.200 -0.041 0.000 2.072 238 E HA -0.131 4.204 4.350 -0.025 0.000 0.191 238 E C 2.034 178.579 176.600 -0.091 0.000 0.985 238 E CA 0.977 57.375 56.400 -0.003 0.000 0.801 238 E CB -0.215 29.512 29.700 0.044 0.000 0.750 238 E HN 0.268 nan 8.360 nan 0.000 0.452 239 A N 1.422 124.043 122.820 -0.331 0.000 1.940 239 A HA -0.167 4.138 4.320 -0.025 0.000 0.219 239 A C 2.136 179.763 177.584 0.072 0.000 1.176 239 A CA 1.061 52.807 52.037 -0.485 0.000 0.631 239 A CB -0.496 17.991 19.000 -0.856 0.000 0.814 239 A HN 0.157 nan 8.150 nan 0.000 0.446 240 L N -0.201 121.017 121.223 -0.008 0.000 2.353 240 L HA -0.105 4.220 4.340 -0.025 0.000 0.220 240 L C 2.066 178.962 176.870 0.042 0.000 1.133 240 L CA 1.683 56.541 54.840 0.030 0.000 0.798 240 L CB -0.806 41.141 42.059 -0.187 0.000 0.922 240 L HN 0.412 nan 8.230 nan 0.000 0.445 241 K N -0.937 119.495 120.400 0.053 0.000 2.288 241 K HA -0.096 4.209 4.320 -0.025 0.000 0.201 241 K C 1.268 177.931 176.600 0.104 0.000 1.048 241 K CA 0.904 57.232 56.287 0.068 0.000 0.956 241 K CB 0.111 32.658 32.500 0.077 0.000 0.746 241 K HN 0.259 nan 8.250 nan 0.000 0.461 242 D N -1.195 119.312 120.400 0.178 0.000 2.277 242 D HA 0.012 4.638 4.640 -0.025 0.000 0.209 242 D C -0.322 176.087 176.300 0.181 0.000 0.970 242 D CA 0.881 55.006 54.000 0.209 0.000 0.874 242 D CB 0.346 41.368 40.800 0.369 0.000 0.982 242 D HN -0.004 nan 8.370 nan 0.000 0.504 243 Y N 0.252 120.470 120.300 -0.135 0.000 2.677 243 Y HA 0.130 4.665 4.550 -0.025 0.000 0.334 243 Y C -1.395 174.269 175.900 -0.394 0.000 1.196 243 Y CA -1.532 56.339 58.100 -0.382 0.000 1.059 243 Y CB 1.182 39.178 38.460 -0.772 0.000 1.315 243 Y HN -0.222 nan 8.280 nan 0.000 0.455 244 D N 2.239 122.211 120.400 -0.713 0.000 2.688 244 D HA 0.072 4.697 4.640 -0.025 0.000 0.228 244 D C -0.641 175.411 176.300 -0.413 0.000 1.116 244 D CA 0.057 53.783 54.000 -0.456 0.000 1.023 244 D CB -1.164 39.398 40.800 -0.396 0.000 1.100 244 D HN 0.348 nan 8.370 nan 0.000 0.487 245 Y N 1.380 121.593 120.300 -0.145 0.000 2.702 245 Y HA -0.044 4.492 4.550 -0.024 0.000 0.336 245 Y C 1.837 177.624 175.900 -0.188 0.000 1.235 245 Y CA -0.062 57.928 58.100 -0.183 0.000 1.492 245 Y CB 0.532 38.761 38.460 -0.384 0.000 1.308 245 Y HN 0.270 nan 8.280 nan 0.000 0.589 246 N N 0.209 118.906 118.700 -0.004 0.000 2.171 246 N HA 0.104 4.829 4.740 -0.025 0.000 0.212 246 N C -0.861 174.668 175.510 0.033 0.000 1.184 246 N CA -0.147 52.932 53.050 0.048 0.000 0.888 246 N CB 0.443 38.959 38.487 0.049 0.000 1.038 246 N HN 0.394 nan 8.380 nan 0.000 0.517 247 c N 0.331 118.806 118.600 -0.207 0.000 2.783 247 c HA 0.757 5.312 4.570 -0.025 0.000 0.312 247 c C -2.005 171.690 174.090 -0.659 0.000 1.182 247 c CA -0.999 55.220 56.329 -0.183 0.000 1.432 247 c CB -0.144 42.344 42.510 -0.036 0.000 1.933 247 c HN 0.226 nan 8.230 nan 0.000 0.473 248 F N 4.537 124.425 119.950 -0.102 0.000 2.507 248 F HA 0.576 5.088 4.527 -0.025 0.000 0.328 248 F C 0.080 175.506 175.800 -0.624 0.000 1.136 248 F CA -0.706 57.041 58.000 -0.422 0.000 0.930 248 F CB 1.917 40.586 39.000 -0.552 0.000 1.166 248 F HN 0.339 nan 8.300 nan 0.000 0.436 249 V N 4.291 123.945 119.914 -0.433 0.000 2.394 249 V HA 0.373 4.478 4.120 -0.025 0.000 0.282 249 V C -0.621 175.223 176.094 -0.417 0.000 1.031 249 V CA -0.790 61.317 62.300 -0.323 0.000 0.881 249 V CB 1.217 32.967 31.823 -0.121 0.000 0.982 249 V HN 0.479 nan 8.190 nan 0.000 0.451 250 F N 3.217 123.242 119.950 0.125 0.000 2.388 250 F HA 0.596 5.109 4.527 -0.024 0.000 0.358 250 F C 0.468 176.312 175.800 0.073 0.000 1.122 250 F CA -0.227 57.854 58.000 0.134 0.000 1.056 250 F CB 1.831 40.959 39.000 0.213 0.000 1.155 250 F HN 0.422 nan 8.300 nan 0.000 0.461 251 S N 2.630 118.466 115.700 0.227 0.000 2.594 251 S HA 0.376 4.831 4.470 -0.025 0.000 0.296 251 S C -0.927 173.779 174.600 0.176 0.000 1.124 251 S CA -0.957 57.373 58.200 0.217 0.000 1.011 251 S CB 0.720 64.139 63.200 0.365 0.000 1.016 251 S HN 0.477 nan 8.310 nan 0.000 0.485 252 D N 2.738 123.257 120.400 0.199 0.000 2.423 252 D HA 0.019 4.644 4.640 -0.025 0.000 0.238 252 D C 1.261 177.665 176.300 0.174 0.000 1.142 252 D CA -0.041 54.073 54.000 0.191 0.000 0.884 252 D CB 1.353 42.280 40.800 0.211 0.000 1.199 252 D HN 0.326 nan 8.370 nan 0.000 0.438 253 V N 1.467 121.455 119.914 0.124 0.000 3.305 253 V HA -0.160 3.945 4.120 -0.025 0.000 0.269 253 V C 0.583 176.848 176.094 0.285 0.000 1.157 253 V CA 1.323 63.671 62.300 0.080 0.000 1.157 253 V CB -0.370 31.541 31.823 0.147 0.000 0.772 253 V HN 0.487 nan 8.190 nan 0.000 0.498 254 D N -0.785 119.770 120.400 0.259 0.000 2.463 254 D HA 0.180 4.805 4.640 -0.025 0.000 0.224 254 D C 0.028 176.420 176.300 0.153 0.000 1.174 254 D CA -0.053 54.032 54.000 0.141 0.000 0.829 254 D CB -0.194 40.681 40.800 0.125 0.000 0.993 254 D HN 0.396 nan 8.370 nan 0.000 0.497 255 L N 0.854 122.255 121.223 0.298 0.000 2.356 255 L HA 0.471 4.796 4.340 -0.025 0.000 0.277 255 L C -0.830 176.202 176.870 0.269 0.000 0.996 255 L CA -0.937 54.056 54.840 0.254 0.000 0.822 255 L CB 2.062 44.274 42.059 0.254 0.000 1.256 255 L HN -0.080 nan 8.230 nan 0.000 0.413 256 I N 4.772 125.438 120.570 0.160 0.000 2.436 256 I HA 0.395 4.550 4.170 -0.025 0.000 0.289 256 I C -2.290 173.817 176.117 -0.018 0.000 1.010 256 I CA -2.364 58.948 61.300 0.019 0.000 1.098 256 I CB 1.943 39.923 38.000 -0.034 0.000 1.266 256 I HN 0.286 nan 8.210 nan 0.000 0.434 257 P HA 0.278 nan 4.420 nan 0.000 0.276 257 P C -0.001 177.233 177.300 -0.110 0.000 1.230 257 P CA -0.348 62.737 63.100 -0.025 0.000 0.776 257 P CB 1.145 32.847 31.700 0.004 0.000 0.888 258 M N 1.075 120.633 119.600 -0.071 0.000 2.494 258 M HA 0.125 4.590 4.480 -0.025 0.000 0.232 258 M C 0.584 176.828 176.300 -0.093 0.000 1.137 258 M CA 0.449 55.681 55.300 -0.112 0.000 1.012 258 M CB -0.116 32.427 32.600 -0.095 0.000 1.567 258 M HN 0.313 nan 8.290 nan 0.000 0.486 259 N N 0.909 119.573 118.700 -0.060 0.000 2.519 259 N HA 0.040 4.765 4.740 -0.025 0.000 0.291 259 N C -0.892 174.611 175.510 -0.012 0.000 1.107 259 N CA -0.130 52.907 53.050 -0.021 0.000 0.904 259 N CB 1.317 39.809 38.487 0.009 0.000 1.500 259 N HN 0.062 nan 8.380 nan 0.000 0.510 260 D N 1.594 121.965 120.400 -0.047 0.000 2.371 260 D HA -0.054 4.571 4.640 -0.025 0.000 0.234 260 D C 0.571 176.815 176.300 -0.092 0.000 1.049 260 D CA 0.768 54.707 54.000 -0.102 0.000 0.907 260 D CB -0.197 40.507 40.800 -0.161 0.000 0.891 260 D HN 0.575 nan 8.370 nan 0.000 0.531 261 H N -0.582 118.481 119.070 -0.013 0.000 2.551 261 H HA 0.122 4.663 4.556 -0.025 0.000 0.266 261 H C 0.346 175.702 175.328 0.046 0.000 0.977 261 H CA 0.239 56.296 56.048 0.016 0.000 1.163 261 H CB 0.011 29.778 29.762 0.008 0.000 1.381 261 H HN -0.015 nan 8.280 nan 0.000 0.581 262 N N 1.608 120.392 118.700 0.141 0.000 2.739 262 N HA -0.036 4.689 4.740 -0.025 0.000 0.266 262 N C -0.864 174.777 175.510 0.218 0.000 1.168 262 N CA -0.018 53.119 53.050 0.145 0.000 1.055 262 N CB -0.222 38.339 38.487 0.123 0.000 1.393 262 N HN 0.068 nan 8.380 nan 0.000 0.514 263 T N 3.272 117.958 114.554 0.220 0.000 2.867 263 T HA -0.050 4.285 4.350 -0.025 0.000 0.297 263 T C 0.299 175.181 174.700 0.303 0.000 0.989 263 T CA 0.280 62.517 62.100 0.228 0.000 1.159 263 T CB 0.087 69.054 68.868 0.165 0.000 0.928 263 T HN 0.220 nan 8.240 nan 0.000 0.538 264 Y N 4.893 125.183 120.300 -0.016 0.000 2.724 264 Y HA 0.274 4.809 4.550 -0.025 0.000 0.354 264 Y C 1.122 176.999 175.900 -0.039 0.000 1.270 264 Y CA -0.943 57.146 58.100 -0.017 0.000 1.902 264 Y CB -0.860 37.558 38.460 -0.070 0.000 1.981 264 Y HN 0.616 nan 8.280 nan 0.000 0.428 265 R N -1.737 118.782 120.500 0.031 0.000 2.870 265 R HA 0.806 5.131 4.340 -0.025 0.000 0.262 265 R C -1.458 174.809 176.300 -0.056 0.000 1.112 265 R CA -0.776 55.251 56.100 -0.121 0.000 0.976 265 R CB 0.330 30.344 30.300 -0.477 0.000 1.261 265 R HN 0.091 nan 8.270 nan 0.000 0.453 266 c N 0.288 118.808 118.600 -0.134 0.000 2.364 266 c HA 0.724 5.279 4.570 -0.025 0.000 0.356 266 c C -0.581 173.394 174.090 -0.192 0.000 1.201 266 c CA -0.245 56.105 56.329 0.035 0.000 2.227 266 c CB -0.082 42.489 42.510 0.103 0.000 2.387 266 c HN 0.540 nan 8.230 nan 0.000 0.546 267 F N -0.005 119.993 119.950 0.080 0.000 2.679 267 F HA 0.373 4.886 4.527 -0.024 0.000 0.341 267 F C 1.620 177.478 175.800 0.095 0.000 1.095 267 F CA -0.582 57.466 58.000 0.081 0.000 1.004 267 F CB 0.729 39.770 39.000 0.068 0.000 1.388 267 F HN 0.582 nan 8.300 nan 0.000 0.505 268 S N -1.103 114.762 115.700 0.277 0.000 2.442 268 S HA -0.007 4.448 4.470 -0.025 0.000 0.236 268 S C 0.326 175.024 174.600 0.163 0.000 1.007 268 S CA 0.676 58.983 58.200 0.178 0.000 0.965 268 S CB -0.270 63.017 63.200 0.145 0.000 0.773 268 S HN 0.508 nan 8.310 nan 0.000 0.504 269 Q N 0.747 120.662 119.800 0.192 0.000 2.433 269 Q HA 0.537 4.862 4.340 -0.025 0.000 0.279 269 Q C -3.127 172.987 176.000 0.189 0.000 1.105 269 Q CA -2.575 53.311 55.803 0.140 0.000 0.815 269 Q CB 1.254 30.044 28.738 0.087 0.000 1.403 269 Q HN 0.025 nan 8.270 nan 0.000 0.435 270 P HA 0.020 nan 4.420 nan 0.000 0.264 270 P C -0.541 176.948 177.300 0.315 0.000 1.183 270 P CA 0.239 63.495 63.100 0.259 0.000 0.763 270 P CB 0.452 32.224 31.700 0.119 0.000 0.807 271 R N 2.657 123.379 120.500 0.369 0.000 2.295 271 R HA 0.283 4.608 4.340 -0.025 0.000 0.324 271 R C -0.671 175.747 176.300 0.196 0.000 0.968 271 R CA -0.412 55.822 56.100 0.222 0.000 0.837 271 R CB 0.180 30.592 30.300 0.187 0.000 1.133 271 R HN 0.537 nan 8.270 nan 0.000 0.450 272 H N 5.378 124.462 119.070 0.022 0.000 2.517 272 H HA 0.261 4.802 4.556 -0.024 0.000 0.317 272 H C 0.274 175.501 175.328 -0.168 0.000 1.080 272 H CA -0.360 55.563 56.048 -0.207 0.000 1.301 272 H CB 1.060 30.771 29.762 -0.085 0.000 1.425 272 H HN 0.678 nan 8.280 nan 0.000 0.471 273 I N 2.811 123.113 120.570 -0.446 0.000 3.039 273 I HA -0.106 4.049 4.170 -0.025 0.000 0.270 273 I C 1.235 177.141 176.117 -0.352 0.000 1.150 273 I CA 0.298 61.385 61.300 -0.355 0.000 1.448 273 I CB 0.251 38.038 38.000 -0.356 0.000 1.197 273 I HN 0.474 nan 8.210 nan 0.000 0.450 274 S N 1.848 117.282 115.700 -0.444 0.000 3.983 274 S HA 0.132 4.587 4.470 -0.025 0.000 0.194 274 S C 1.189 175.652 174.600 -0.228 0.000 1.464 274 S CA -0.369 57.714 58.200 -0.195 0.000 1.021 274 S CB -0.364 62.827 63.200 -0.015 0.000 1.424 274 S HN 0.286 nan 8.310 nan 0.000 0.473 275 V N -1.665 118.105 119.914 -0.239 0.000 2.871 275 V HA 0.438 4.543 4.120 -0.025 0.000 0.256 275 V C 1.046 177.210 176.094 0.117 0.000 1.082 275 V CA 0.868 63.128 62.300 -0.066 0.000 1.105 275 V CB -0.784 31.005 31.823 -0.057 0.000 0.713 275 V HN 0.827 nan 8.190 nan 0.000 0.473 276 A N 0.609 123.511 122.820 0.138 0.000 3.258 276 A HA 0.736 5.041 4.320 -0.025 0.000 0.318 276 A C -0.072 177.695 177.584 0.305 0.000 0.990 276 A CA -0.537 51.635 52.037 0.226 0.000 0.885 276 A CB -0.148 18.969 19.000 0.195 0.000 1.090 276 A HN 0.442 nan 8.150 nan 0.000 0.479 277 M N 1.339 121.093 119.600 0.257 0.000 2.228 277 M HA 0.111 4.576 4.480 -0.025 0.000 0.351 277 M C 1.196 177.427 176.300 -0.116 0.000 1.233 277 M CA -0.200 55.180 55.300 0.133 0.000 1.129 277 M CB 0.648 33.332 32.600 0.139 0.000 1.604 277 M HN 0.668 nan 8.290 nan 0.000 0.457 278 D N 1.819 121.987 120.400 -0.387 0.000 2.149 278 D HA -0.234 4.391 4.640 -0.025 0.000 0.198 278 D C 1.521 177.468 176.300 -0.587 0.000 0.990 278 D CA 1.534 54.938 54.000 -0.992 0.000 0.839 278 D CB -0.420 39.859 40.800 -0.868 0.000 0.948 278 D HN 0.658 nan 8.370 nan 0.000 0.460 279 K N -0.087 120.026 120.400 -0.478 0.000 2.160 279 K HA -0.147 4.158 4.320 -0.025 0.000 0.206 279 K C 0.650 176.884 176.600 -0.609 0.000 1.047 279 K CA 0.991 56.929 56.287 -0.581 0.000 0.930 279 K CB -0.301 31.733 32.500 -0.778 0.000 0.720 279 K HN 0.251 nan 8.250 nan 0.000 0.450 280 F N 0.323 120.199 119.950 -0.124 0.000 2.819 280 F HA 0.277 4.791 4.527 -0.022 0.000 0.294 280 F C 0.935 176.686 175.800 -0.081 0.000 1.166 280 F CA -0.062 57.887 58.000 -0.086 0.000 1.374 280 F CB 0.972 39.927 39.000 -0.075 0.000 0.956 280 F HN 0.194 nan 8.300 nan 0.000 0.509 281 G N 0.023 108.779 108.800 -0.073 0.000 2.221 281 G HA2 -0.359 3.586 3.960 -0.025 0.000 0.265 281 G HA3 -0.359 3.586 3.960 -0.025 0.000 0.265 281 G C 0.326 175.265 174.900 0.065 0.000 1.041 281 G CA -0.004 45.058 45.100 -0.064 0.000 0.807 281 G HN 0.555 nan 8.290 nan 0.000 0.502 282 F N -1.545 118.438 119.950 0.056 0.000 3.040 282 F HA -0.236 4.276 4.527 -0.025 0.000 0.298 282 F C 1.036 176.875 175.800 0.064 0.000 0.948 282 F CA 1.126 59.155 58.000 0.048 0.000 1.022 282 F CB -1.695 37.315 39.000 0.017 0.000 1.023 282 F HN 1.214 nan 8.300 nan 0.000 0.742 283 S N -1.001 114.845 115.700 0.243 0.000 2.615 283 S HA 0.728 5.183 4.470 -0.025 0.000 0.269 283 S C -1.025 173.665 174.600 0.149 0.000 1.161 283 S CA -1.324 56.978 58.200 0.170 0.000 0.817 283 S CB 2.075 65.351 63.200 0.128 0.000 1.131 283 S HN 0.255 nan 8.310 nan 0.000 0.467 284 L N 2.961 124.236 121.223 0.085 0.000 2.315 284 L HA 0.484 4.809 4.340 -0.025 0.000 0.283 284 L C -1.118 175.690 176.870 -0.103 0.000 1.089 284 L CA -1.826 53.030 54.840 0.026 0.000 0.833 284 L CB 0.445 42.537 42.059 0.055 0.000 1.170 284 L HN 0.633 nan 8.230 nan 0.000 0.442 285 P HA -0.134 nan 4.420 nan 0.000 0.218 285 P C -0.911 176.365 177.300 -0.039 0.000 1.149 285 P CA 1.310 64.192 63.100 -0.363 0.000 0.817 285 P CB -0.029 31.047 31.700 -1.040 0.000 0.785 286 Y N -6.471 113.688 120.300 -0.236 0.000 2.565 286 Y HA 0.421 4.960 4.550 -0.018 0.000 0.330 286 Y C 0.757 176.601 175.900 -0.094 0.000 1.150 286 Y CA -1.173 56.839 58.100 -0.146 0.000 1.055 286 Y CB 0.489 38.849 38.460 -0.166 0.000 1.337 286 Y HN -0.351 nan 8.280 nan 0.000 0.457 287 V N 1.705 121.623 119.914 0.007 0.000 2.594 287 V HA -0.220 3.885 4.120 -0.025 0.000 0.253 287 V C 1.114 177.094 176.094 -0.190 0.000 1.069 287 V CA 2.343 64.609 62.300 -0.057 0.000 1.082 287 V CB -0.354 31.473 31.823 0.006 0.000 0.680 287 V HN 0.950 nan 8.190 nan 0.000 0.469 288 Q N -1.019 118.611 119.800 -0.284 0.000 2.365 288 Q HA 0.087 4.412 4.340 -0.025 0.000 0.203 288 Q C 0.184 175.629 176.000 -0.926 0.000 0.929 288 Q CA -0.070 55.195 55.803 -0.896 0.000 0.948 288 Q CB -0.173 28.147 28.738 -0.697 0.000 1.043 288 Q HN 0.751 nan 8.270 nan 0.000 0.505 289 Y N 0.147 119.758 120.300 -1.149 0.000 2.496 289 Y HA 0.128 4.663 4.550 -0.025 0.000 0.334 289 Y C -0.225 175.221 175.900 -0.758 0.000 1.080 289 Y CA -0.854 56.533 58.100 -1.189 0.000 1.355 289 Y CB 0.158 37.749 38.460 -1.449 0.000 1.193 289 Y HN 0.115 nan 8.280 nan 0.000 0.523 290 F N 4.940 124.208 119.950 -1.137 0.000 2.815 290 F HA 0.491 5.002 4.527 -0.026 0.000 0.323 290 F C 0.644 175.923 175.800 -0.868 0.000 1.151 290 F CA -0.464 56.898 58.000 -1.064 0.000 1.191 290 F CB -0.013 38.728 39.000 -0.432 0.000 1.069 290 F HN 0.614 nan 8.300 nan 0.000 0.514 291 G N -0.426 107.615 108.800 -1.265 0.000 2.535 291 G HA2 0.479 4.424 3.960 -0.025 0.000 0.303 291 G HA3 0.479 4.424 3.960 -0.025 0.000 0.303 291 G C 0.676 175.383 174.900 -0.322 0.000 1.237 291 G CA 0.140 44.883 45.100 -0.596 0.000 0.986 291 G HN 0.813 nan 8.290 nan 0.000 0.494 292 G N -1.836 106.967 108.800 0.005 0.000 3.675 292 G HA2 -0.119 3.826 3.960 -0.025 0.000 0.275 292 G HA3 -0.119 3.826 3.960 -0.025 0.000 0.275 292 G C -0.163 174.773 174.900 0.059 0.000 1.648 292 G CA 0.469 45.645 45.100 0.127 0.000 1.093 292 G HN 1.701 nan 8.290 nan 0.000 0.617 293 V N 1.722 121.621 119.914 -0.025 0.000 2.577 293 V HA 0.768 4.873 4.120 -0.025 0.000 0.303 293 V C 0.112 176.087 176.094 -0.199 0.000 1.042 293 V CA 0.279 62.541 62.300 -0.063 0.000 0.872 293 V CB 1.511 33.296 31.823 -0.062 0.000 0.998 293 V HN 1.720 nan 8.190 nan 0.000 0.423 294 S N 2.655 118.266 115.700 -0.149 0.000 2.638 294 S HA 0.990 5.445 4.470 -0.025 0.000 0.274 294 S C -0.754 173.880 174.600 0.058 0.000 1.157 294 S CA -0.448 57.630 58.200 -0.202 0.000 0.826 294 S CB 2.364 65.176 63.200 -0.646 0.000 1.139 294 S HN 1.632 nan 8.310 nan 0.000 0.474 295 A N 0.996 123.912 122.820 0.160 0.000 2.398 295 A HA 0.797 5.102 4.320 -0.025 0.000 0.301 295 A C -1.333 176.494 177.584 0.406 0.000 1.041 295 A CA -0.729 51.441 52.037 0.221 0.000 0.711 295 A CB 0.948 20.013 19.000 0.109 0.000 1.240 295 A HN 0.843 nan 8.150 nan 0.000 0.420 296 L N 2.143 123.658 121.223 0.485 0.000 2.408 296 L HA 0.526 4.851 4.340 -0.025 0.000 0.268 296 L C 0.752 177.891 176.870 0.447 0.000 0.986 296 L CA -0.829 54.322 54.840 0.517 0.000 0.820 296 L CB 2.351 44.824 42.059 0.689 0.000 1.303 296 L HN 0.911 nan 8.230 nan 0.000 0.411 297 S N 1.025 116.940 115.700 0.358 0.000 2.589 297 S HA 0.080 4.535 4.470 -0.025 0.000 0.265 297 S C 0.952 175.826 174.600 0.456 0.000 1.342 297 S CA -0.353 58.044 58.200 0.329 0.000 1.005 297 S CB 1.293 64.636 63.200 0.239 0.000 0.909 297 S HN 0.791 nan 8.310 nan 0.000 0.555 298 K N 0.711 121.416 120.400 0.508 0.000 2.063 298 K HA -0.205 4.100 4.320 -0.025 0.000 0.208 298 K C 2.254 179.093 176.600 0.399 0.000 1.048 298 K CA 1.814 58.465 56.287 0.607 0.000 0.928 298 K CB -0.320 32.523 32.500 0.572 0.000 0.713 298 K HN 0.769 nan 8.250 nan 0.000 0.442 299 Q N 0.056 120.026 119.800 0.284 0.000 2.079 299 Q HA -0.196 4.129 4.340 -0.025 0.000 0.200 299 Q C 2.257 178.359 176.000 0.169 0.000 0.974 299 Q CA 1.553 57.474 55.803 0.196 0.000 0.840 299 Q CB -0.057 28.769 28.738 0.147 0.000 0.898 299 Q HN 0.441 nan 8.270 nan 0.000 0.430 300 Q N 0.014 119.933 119.800 0.199 0.000 2.050 300 Q HA -0.177 4.148 4.340 -0.025 0.000 0.202 300 Q C 1.827 177.911 176.000 0.140 0.000 0.980 300 Q CA 1.485 57.387 55.803 0.164 0.000 0.840 300 Q CB -0.212 28.652 28.738 0.211 0.000 0.898 300 Q HN 0.291 nan 8.270 nan 0.000 0.424 301 F N 0.648 120.610 119.950 0.021 0.000 2.095 301 F HA -0.255 4.257 4.527 -0.025 0.000 0.298 301 F C 1.750 177.389 175.800 -0.267 0.000 1.104 301 F CA 0.980 58.862 58.000 -0.196 0.000 1.232 301 F CB -0.100 38.654 39.000 -0.409 0.000 0.987 301 F HN 0.042 nan 8.300 nan 0.000 0.475 302 L N -0.002 121.237 121.223 0.027 0.000 2.042 302 L HA -0.210 4.115 4.340 -0.025 0.000 0.210 302 L C 2.826 179.641 176.870 -0.091 0.000 1.076 302 L CA 2.061 56.884 54.840 -0.028 0.000 0.749 302 L CB -1.623 40.510 42.059 0.122 0.000 0.893 302 L HN 0.331 nan 8.230 nan 0.000 0.432 303 S N -0.382 115.292 115.700 -0.044 0.000 2.440 303 S HA -0.130 4.325 4.470 -0.025 0.000 0.238 303 S C 1.625 176.169 174.600 -0.094 0.000 1.010 303 S CA 1.244 59.417 58.200 -0.045 0.000 0.972 303 S CB -0.347 62.849 63.200 -0.006 0.000 0.774 303 S HN 0.521 nan 8.310 nan 0.000 0.501 304 I N -1.447 119.020 120.570 -0.173 0.000 3.914 304 I HA 0.388 4.543 4.170 -0.025 0.000 0.333 304 I C 0.491 176.458 176.117 -0.250 0.000 1.449 304 I CA -0.027 61.165 61.300 -0.180 0.000 1.135 304 I CB -0.813 37.084 38.000 -0.172 0.000 1.073 304 I HN 0.330 nan 8.210 nan 0.000 0.401 305 N N 2.081 120.612 118.700 -0.282 0.000 2.754 305 N HA -0.182 4.543 4.740 -0.025 0.000 0.248 305 N C 0.825 176.038 175.510 -0.495 0.000 1.093 305 N CA 0.261 53.139 53.050 -0.287 0.000 0.699 305 N CB -0.989 37.397 38.487 -0.168 0.000 1.016 305 N HN 0.941 nan 8.380 nan 0.000 0.552 306 G N -0.626 107.585 108.800 -0.981 0.000 2.575 306 G HA2 -0.320 3.625 3.960 -0.025 0.000 0.267 306 G HA3 -0.320 3.625 3.960 -0.025 0.000 0.267 306 G C -0.302 174.092 174.900 -0.843 0.000 1.264 306 G CA 0.363 44.370 45.100 -1.821 0.000 0.935 306 G HN 0.291 nan 8.290 nan 0.000 0.568 307 F N 2.379 121.942 119.950 -0.644 0.000 2.450 307 F HA 0.617 5.130 4.527 -0.023 0.000 0.328 307 F C -1.253 174.404 175.800 -0.239 0.000 1.068 307 F CA -2.394 55.379 58.000 -0.379 0.000 1.007 307 F CB 0.753 39.559 39.000 -0.324 0.000 1.251 307 F HN 0.344 nan 8.300 nan 0.000 0.492 308 P HA 0.105 nan 4.420 nan 0.000 0.271 308 P C -0.383 176.929 177.300 0.021 0.000 1.218 308 P CA -0.040 63.092 63.100 0.053 0.000 0.780 308 P CB 1.145 32.951 31.700 0.176 0.000 0.901 309 N N 1.521 120.226 118.700 0.009 0.000 2.282 309 N HA 0.027 4.752 4.740 -0.025 0.000 0.185 309 N C 0.630 176.063 175.510 -0.130 0.000 1.099 309 N CA 0.350 53.358 53.050 -0.071 0.000 0.878 309 N CB -0.030 38.451 38.487 -0.010 0.000 0.993 309 N HN 0.511 nan 8.380 nan 0.000 0.481 310 N N -0.068 118.626 118.700 -0.009 0.000 2.370 310 N HA 0.030 4.756 4.740 -0.025 0.000 0.198 310 N C -0.794 174.642 175.510 -0.122 0.000 1.156 310 N CA -0.026 53.027 53.050 0.005 0.000 0.839 310 N CB 0.165 38.666 38.487 0.024 0.000 0.989 310 N HN 0.111 nan 8.380 nan 0.000 0.468 311 Y N 0.225 120.348 120.300 -0.295 0.000 2.434 311 Y HA 0.251 4.785 4.550 -0.027 0.000 0.341 311 Y C -0.730 174.950 175.900 -0.367 0.000 0.965 311 Y CA -0.924 57.047 58.100 -0.214 0.000 1.205 311 Y CB 0.159 38.500 38.460 -0.198 0.000 1.121 311 Y HN 0.011 nan 8.280 nan 0.000 0.507 312 W N 2.698 124.039 121.300 0.068 0.000 2.429 312 W HA 0.621 5.266 4.660 -0.026 0.000 0.314 312 W C 0.387 176.964 176.519 0.098 0.000 1.062 312 W CA -0.374 57.011 57.345 0.067 0.000 1.211 312 W CB 1.588 31.070 29.460 0.038 0.000 1.305 312 W HN 0.859 nan 8.180 nan 0.000 0.476 313 G N 1.944 110.947 108.800 0.340 0.000 2.710 313 G HA2 -0.237 3.708 3.960 -0.025 0.000 0.668 313 G HA3 -0.237 3.708 3.960 -0.025 0.000 0.668 313 G C -1.477 173.602 174.900 0.298 0.000 1.320 313 G CA -1.212 44.078 45.100 0.317 0.000 0.860 313 G HN 0.680 nan 8.290 nan 0.000 0.538 314 W N 1.182 122.563 121.300 0.135 0.000 2.218 314 W HA 0.541 5.184 4.660 -0.029 0.000 0.326 314 W C 0.812 177.371 176.519 0.066 0.000 1.276 314 W CA 1.905 59.315 57.345 0.108 0.000 1.210 314 W CB 0.738 30.250 29.460 0.087 0.000 1.143 314 W HN 2.379 nan 8.180 nan 0.000 0.563 315 G N 3.005 111.208 108.800 -0.995 0.000 2.719 315 G HA2 0.386 4.331 3.960 -0.025 0.000 0.686 315 G HA3 0.386 4.331 3.960 -0.025 0.000 0.686 315 G C 0.526 175.129 174.900 -0.495 0.000 1.201 315 G CA 0.030 44.489 45.100 -1.068 0.000 0.768 315 G HN 2.080 nan 8.290 nan 0.000 0.629 316 G N 0.629 109.142 108.800 -0.479 0.000 2.347 316 G HA2 -0.220 3.725 3.960 -0.025 0.000 0.247 316 G HA3 -0.220 3.725 3.960 -0.025 0.000 0.247 316 G C 1.439 176.021 174.900 -0.530 0.000 1.037 316 G CA 1.532 46.440 45.100 -0.320 0.000 0.622 316 G HN 2.253 nan 8.290 nan 0.000 0.521 317 E N 2.093 121.867 120.200 -0.709 0.000 2.153 317 E HA -0.157 4.178 4.350 -0.025 0.000 0.194 317 E C 1.794 178.004 176.600 -0.650 0.000 0.988 317 E CA 2.060 57.841 56.400 -1.032 0.000 0.811 317 E CB -0.645 28.625 29.700 -0.715 0.000 0.746 317 E HN 0.597 nan 8.360 nan 0.000 0.466 318 D N 1.234 121.369 120.400 -0.441 0.000 2.183 318 D HA -0.172 4.453 4.640 -0.025 0.000 0.203 318 D C 1.314 177.496 176.300 -0.197 0.000 0.969 318 D CA 0.912 54.728 54.000 -0.308 0.000 0.842 318 D CB -0.497 40.160 40.800 -0.239 0.000 0.957 318 D HN 0.181 nan 8.370 nan 0.000 0.484 319 D N 0.935 121.228 120.400 -0.178 0.000 2.144 319 D HA -0.154 4.471 4.640 -0.025 0.000 0.200 319 D C 1.700 177.960 176.300 -0.067 0.000 0.978 319 D CA 0.813 54.774 54.000 -0.065 0.000 0.833 319 D CB -0.161 40.617 40.800 -0.038 0.000 0.961 319 D HN 0.339 nan 8.370 nan 0.000 0.470 320 D N 1.075 121.351 120.400 -0.206 0.000 2.097 320 D HA -0.129 4.496 4.640 -0.025 0.000 0.195 320 D C 2.343 178.550 176.300 -0.156 0.000 0.989 320 D CA 0.585 54.490 54.000 -0.158 0.000 0.827 320 D CB 0.057 40.650 40.800 -0.345 0.000 0.966 320 D HN 0.176 nan 8.370 nan 0.000 0.456 321 I N 0.100 120.509 120.570 -0.269 0.000 2.208 321 I HA -0.290 3.865 4.170 -0.025 0.000 0.245 321 I C 2.482 178.424 176.117 -0.291 0.000 1.097 321 I CA 0.979 62.099 61.300 -0.300 0.000 1.363 321 I CB -0.481 37.226 38.000 -0.488 0.000 1.051 321 I HN 0.105 nan 8.210 nan 0.000 0.413 322 Y N 2.338 122.410 120.300 -0.380 0.000 2.128 322 Y HA -0.330 4.207 4.550 -0.023 0.000 0.284 322 Y C 2.410 178.113 175.900 -0.330 0.000 1.154 322 Y CA 1.902 59.738 58.100 -0.441 0.000 1.149 322 Y CB -0.336 37.948 38.460 -0.294 0.000 0.976 322 Y HN 0.206 nan 8.280 nan 0.000 0.505 323 N N 0.350 118.988 118.700 -0.104 0.000 2.104 323 N HA -0.166 4.559 4.740 -0.025 0.000 0.190 323 N C 1.875 177.277 175.510 -0.179 0.000 1.024 323 N CA 1.693 54.632 53.050 -0.185 0.000 0.853 323 N CB -0.418 38.095 38.487 0.044 0.000 1.008 323 N HN 0.442 nan 8.380 nan 0.000 0.424 324 R N 0.548 121.017 120.500 -0.052 0.000 2.083 324 R HA -0.012 4.314 4.340 -0.025 0.000 0.237 324 R C 2.297 178.536 176.300 -0.102 0.000 1.137 324 R CA 0.894 57.005 56.100 0.019 0.000 0.951 324 R CB -0.524 29.746 30.300 -0.049 0.000 0.851 324 R HN 0.234 nan 8.270 nan 0.000 0.434 325 L N 0.182 121.238 121.223 -0.279 0.000 2.046 325 L HA -0.169 4.156 4.340 -0.025 0.000 0.208 325 L C 2.754 179.426 176.870 -0.330 0.000 1.077 325 L CA 1.349 55.996 54.840 -0.321 0.000 0.747 325 L CB -0.710 41.044 42.059 -0.507 0.000 0.896 325 L HN 0.250 nan 8.230 nan 0.000 0.432 326 A N -0.090 122.433 122.820 -0.495 0.000 1.902 326 A HA -0.193 4.112 4.320 -0.025 0.000 0.217 326 A C 2.108 179.495 177.584 -0.329 0.000 1.181 326 A CA 1.427 53.171 52.037 -0.488 0.000 0.623 326 A CB -0.900 17.701 19.000 -0.666 0.000 0.818 326 A HN 0.343 nan 8.150 nan 0.000 0.443 327 F N -0.511 119.341 119.950 -0.163 0.000 2.269 327 F HA -0.090 4.423 4.527 -0.024 0.000 0.301 327 F C 2.129 177.872 175.800 -0.096 0.000 1.082 327 F CA 0.649 58.584 58.000 -0.107 0.000 1.360 327 F CB 0.159 39.104 39.000 -0.091 0.000 1.041 327 F HN 0.042 nan 8.300 nan 0.000 0.512 328 R N 0.444 120.977 120.500 0.054 0.000 2.391 328 R HA 0.186 4.511 4.340 -0.025 0.000 0.249 328 R C 1.335 177.622 176.300 -0.022 0.000 0.957 328 R CA 0.592 56.699 56.100 0.011 0.000 1.093 328 R CB -0.593 29.696 30.300 -0.017 0.000 1.156 328 R HN 0.344 nan 8.270 nan 0.000 0.526 329 G N 1.088 109.862 108.800 -0.043 0.000 2.155 329 G HA2 -0.311 3.634 3.960 -0.025 0.000 0.257 329 G HA3 -0.311 3.634 3.960 -0.025 0.000 0.257 329 G C 0.245 175.102 174.900 -0.073 0.000 0.983 329 G CA 0.441 45.508 45.100 -0.054 0.000 0.676 329 G HN 0.263 nan 8.290 nan 0.000 0.528 330 M N 0.870 120.405 119.600 -0.108 0.000 2.359 330 M HA 0.563 5.028 4.480 -0.025 0.000 0.322 330 M C 0.821 177.027 176.300 -0.157 0.000 1.166 330 M CA -0.113 55.124 55.300 -0.105 0.000 1.067 330 M CB 1.709 34.250 32.600 -0.099 0.000 1.523 330 M HN 0.449 nan 8.290 nan 0.000 0.467 331 S N 0.294 115.930 115.700 -0.108 0.000 2.648 331 S HA 0.733 5.188 4.470 -0.025 0.000 0.305 331 S C -0.687 173.868 174.600 -0.076 0.000 1.094 331 S CA -1.006 57.131 58.200 -0.106 0.000 0.983 331 S CB 1.573 64.743 63.200 -0.049 0.000 1.101 331 S HN 0.444 nan 8.310 nan 0.000 0.514 332 V N 2.142 122.030 119.914 -0.043 0.000 2.383 332 V HA 0.515 4.620 4.120 -0.025 0.000 0.275 332 V C 0.478 176.614 176.094 0.070 0.000 1.036 332 V CA -0.452 61.874 62.300 0.043 0.000 0.889 332 V CB 1.100 32.996 31.823 0.120 0.000 0.985 332 V HN 0.979 nan 8.190 nan 0.000 0.459 333 S N 6.324 122.065 115.700 0.070 0.000 2.525 333 S HA 0.711 5.166 4.470 -0.025 0.000 0.278 333 S C -0.299 174.276 174.600 -0.043 0.000 1.234 333 S CA -0.607 57.585 58.200 -0.014 0.000 1.058 333 S CB 0.447 63.604 63.200 -0.072 0.000 0.983 333 S HN 0.763 nan 8.310 nan 0.000 0.495 334 R N 2.708 123.159 120.500 -0.082 0.000 2.740 334 R HA 0.542 4.867 4.340 -0.025 0.000 0.273 334 R C -2.651 173.572 176.300 -0.129 0.000 0.998 334 R CA -1.690 54.358 56.100 -0.087 0.000 0.900 334 R CB 1.791 32.099 30.300 0.013 0.000 1.223 334 R HN 0.514 nan 8.270 nan 0.000 0.466 335 P HA 0.104 nan 4.420 nan 0.000 0.280 335 P C -1.043 176.226 177.300 -0.051 0.000 1.272 335 P CA -0.644 62.398 63.100 -0.097 0.000 0.819 335 P CB 0.651 32.304 31.700 -0.078 0.000 1.122 336 N N -0.594 118.084 118.700 -0.036 0.000 2.354 336 N HA 0.050 4.775 4.740 -0.025 0.000 0.246 336 N C 0.979 176.480 175.510 -0.016 0.000 1.285 336 N CA -0.417 52.620 53.050 -0.022 0.000 0.925 336 N CB 0.534 39.007 38.487 -0.024 0.000 1.174 336 N HN 0.367 nan 8.380 nan 0.000 0.478 337 A N 0.660 123.478 122.820 -0.003 0.000 2.125 337 A HA -0.037 4.268 4.320 -0.025 0.000 0.219 337 A C 2.006 179.581 177.584 -0.016 0.000 1.156 337 A CA 0.869 52.913 52.037 0.010 0.000 0.671 337 A CB -0.499 18.519 19.000 0.029 0.000 0.794 337 A HN 0.517 nan 8.150 nan 0.000 0.459 338 V N 0.123 120.014 119.914 -0.039 0.000 2.331 338 V HA -0.151 3.954 4.120 -0.025 0.000 0.242 338 V C 2.366 178.419 176.094 -0.068 0.000 1.034 338 V CA 1.582 63.838 62.300 -0.073 0.000 1.027 338 V CB -0.605 31.173 31.823 -0.075 0.000 0.667 338 V HN 0.761 nan 8.190 nan 0.000 0.457 339 I N 0.270 120.812 120.570 -0.047 0.000 3.001 339 I HA 0.051 4.206 4.170 -0.025 0.000 0.268 339 I C 1.790 177.905 176.117 -0.003 0.000 1.267 339 I CA 1.591 62.877 61.300 -0.022 0.000 1.472 339 I CB -0.468 37.528 38.000 -0.007 0.000 1.089 339 I HN 0.234 nan 8.210 nan 0.000 0.468 340 G N 1.403 110.197 108.800 -0.010 0.000 3.141 340 G HA2 0.087 4.032 3.960 -0.025 0.000 0.218 340 G HA3 0.087 4.032 3.960 -0.025 0.000 0.218 340 G C 0.427 175.346 174.900 0.033 0.000 1.170 340 G CA -0.449 44.653 45.100 0.003 0.000 0.769 340 G HN 0.267 nan 8.290 nan 0.000 0.546 341 K N 1.310 121.717 120.400 0.011 0.000 2.511 341 K HA 0.195 4.500 4.320 -0.025 0.000 0.280 341 K C -0.498 176.165 176.600 0.105 0.000 1.008 341 K CA 0.743 57.058 56.287 0.047 0.000 1.050 341 K CB 0.436 32.836 32.500 -0.166 0.000 0.889 341 K HN 0.024 nan 8.250 nan 0.000 0.484 342 T N 3.181 117.866 114.554 0.219 0.000 2.933 342 T HA 0.295 4.630 4.350 -0.025 0.000 0.305 342 T C -0.471 174.339 174.700 0.183 0.000 1.092 342 T CA -0.877 61.320 62.100 0.161 0.000 1.008 342 T CB 1.736 70.688 68.868 0.140 0.000 1.102 342 T HN 0.357 nan 8.240 nan 0.000 0.469 343 R N 2.124 122.699 120.500 0.125 0.000 2.407 343 R HA 0.534 4.859 4.340 -0.025 0.000 0.303 343 R C -0.704 175.676 176.300 0.133 0.000 0.981 343 R CA -0.664 55.506 56.100 0.117 0.000 0.905 343 R CB 1.952 32.306 30.300 0.090 0.000 1.099 343 R HN 0.571 nan 8.270 nan 0.000 0.459 344 M N 4.494 124.128 119.600 0.056 0.000 2.167 344 M HA 0.375 4.840 4.480 -0.025 0.000 0.333 344 M C -0.674 175.535 176.300 -0.151 0.000 1.030 344 M CA -0.648 54.635 55.300 -0.027 0.000 0.963 344 M CB 1.016 33.562 32.600 -0.089 0.000 1.589 344 M HN 0.510 nan 8.290 nan 0.000 0.431 345 I N 5.246 125.565 120.570 -0.418 0.000 2.598 345 I HA 0.087 4.242 4.170 -0.025 0.000 0.284 345 I C 0.655 176.399 176.117 -0.621 0.000 1.140 345 I CA -0.300 60.487 61.300 -0.855 0.000 1.420 345 I CB 0.109 37.337 38.000 -1.286 0.000 1.387 345 I HN 0.604 nan 8.210 nan 0.000 0.553 346 R N 4.805 125.018 120.500 -0.477 0.000 2.641 346 R HA 0.391 4.716 4.340 -0.025 0.000 0.269 346 R C -0.624 175.437 176.300 -0.398 0.000 1.074 346 R CA -0.335 55.452 56.100 -0.521 0.000 1.133 346 R CB 0.648 30.787 30.300 -0.268 0.000 1.029 346 R HN 0.753 nan 8.270 nan 0.000 0.488 347 H N -3.610 115.453 119.070 -0.011 0.000 3.024 347 H HA 0.390 4.930 4.556 -0.026 0.000 0.324 347 H C -0.976 174.336 175.328 -0.026 0.000 1.347 347 H CA -0.836 55.227 56.048 0.026 0.000 1.182 347 H CB 0.123 29.955 29.762 0.118 0.000 1.889 347 H HN 0.352 nan 8.280 nan 0.000 0.528 348 S N 0.441 116.223 115.700 0.137 0.000 2.632 348 S HA 0.328 4.783 4.470 -0.025 0.000 0.267 348 S C 0.313 174.927 174.600 0.024 0.000 1.276 348 S CA -0.874 57.357 58.200 0.050 0.000 0.998 348 S CB 0.790 63.995 63.200 0.009 0.000 0.953 348 S HN 0.757 nan 8.310 nan 0.000 0.547 349 R N 1.865 122.353 120.500 -0.021 0.000 2.638 349 R HA -0.048 4.277 4.340 -0.025 0.000 0.268 349 R C -0.553 175.696 176.300 -0.085 0.000 1.006 349 R CA 0.500 56.559 56.100 -0.067 0.000 1.088 349 R CB -0.087 30.168 30.300 -0.076 0.000 0.950 349 R HN 0.553 nan 8.270 nan 0.000 0.419 350 D N 3.243 123.571 120.400 -0.119 0.000 2.428 350 D HA 0.114 4.739 4.640 -0.025 0.000 0.221 350 D C -0.118 176.140 176.300 -0.071 0.000 1.123 350 D CA -0.344 53.581 54.000 -0.125 0.000 0.869 350 D CB 0.931 41.613 40.800 -0.196 0.000 1.032 350 D HN 0.486 nan 8.370 nan 0.000 0.506 351 K N 1.894 122.265 120.400 -0.049 0.000 2.360 351 K HA -0.135 4.170 4.320 -0.025 0.000 0.201 351 K C 1.311 177.917 176.600 0.010 0.000 1.046 351 K CA 0.918 57.194 56.287 -0.017 0.000 0.940 351 K CB 0.188 32.679 32.500 -0.014 0.000 0.748 351 K HN 0.123 nan 8.250 nan 0.000 0.465 352 K N 0.065 120.466 120.400 0.002 0.000 2.458 352 K HA 0.077 4.382 4.320 -0.025 0.000 0.194 352 K C -0.268 176.396 176.600 0.106 0.000 1.024 352 K CA 0.159 56.475 56.287 0.049 0.000 1.108 352 K CB 0.218 32.736 32.500 0.030 0.000 0.846 352 K HN -0.035 nan 8.250 nan 0.000 0.518 353 N N 0.742 119.492 118.700 0.083 0.000 2.673 353 N HA 0.075 4.800 4.740 -0.025 0.000 0.265 353 N C -1.613 173.997 175.510 0.166 0.000 1.709 353 N CA -0.201 52.953 53.050 0.173 0.000 0.792 353 N CB 0.351 38.919 38.487 0.136 0.000 1.286 353 N HN -0.024 nan 8.380 nan 0.000 0.506 354 E N 0.477 120.767 120.200 0.150 0.000 2.319 354 E HA 0.382 4.717 4.350 -0.025 0.000 0.268 354 E C -2.283 174.452 176.600 0.224 0.000 1.050 354 E CA -2.079 54.394 56.400 0.122 0.000 0.878 354 E CB 0.798 30.547 29.700 0.080 0.000 1.066 354 E HN 0.232 nan 8.360 nan 0.000 0.406 355 P HA -0.149 nan 4.420 nan 0.000 0.259 355 P C -0.917 176.529 177.300 0.244 0.000 1.163 355 P CA 0.387 63.695 63.100 0.347 0.000 0.760 355 P CB 0.254 32.105 31.700 0.251 0.000 0.762 356 N N 5.665 124.502 118.700 0.228 0.000 2.416 356 N HA 0.060 4.785 4.740 -0.025 0.000 0.265 356 N C -1.573 173.991 175.510 0.089 0.000 1.195 356 N CA -2.035 51.102 53.050 0.145 0.000 0.943 356 N CB 0.226 38.787 38.487 0.124 0.000 1.115 356 N HN 0.182 nan 8.380 nan 0.000 0.481 357 P HA -0.110 nan 4.420 nan 0.000 0.219 357 P C 0.246 177.601 177.300 0.092 0.000 1.146 357 P CA 1.391 64.553 63.100 0.103 0.000 0.808 357 P CB 0.268 32.021 31.700 0.088 0.000 0.779 358 Q N -0.837 118.994 119.800 0.051 0.000 2.319 358 Q HA 0.085 4.410 4.340 -0.025 0.000 0.202 358 Q C 2.078 178.074 176.000 -0.007 0.000 0.896 358 Q CA -0.145 55.677 55.803 0.032 0.000 0.942 358 Q CB -0.243 28.494 28.738 -0.001 0.000 1.083 358 Q HN 0.375 nan 8.270 nan 0.000 0.510 359 R N 0.594 121.055 120.500 -0.065 0.000 2.103 359 R HA -0.169 4.156 4.340 -0.025 0.000 0.242 359 R C 1.361 177.589 176.300 -0.119 0.000 1.142 359 R CA 1.714 57.742 56.100 -0.121 0.000 0.960 359 R CB -0.796 29.342 30.300 -0.271 0.000 0.858 359 R HN 0.178 nan 8.270 nan 0.000 0.439 360 F N 1.796 121.794 119.950 0.081 0.000 2.234 360 F HA -0.111 4.409 4.527 -0.012 0.000 0.299 360 F C 2.257 178.087 175.800 0.050 0.000 1.087 360 F CA 1.151 59.184 58.000 0.055 0.000 1.340 360 F CB -0.137 38.886 39.000 0.039 0.000 1.031 360 F HN 0.049 nan 8.300 nan 0.000 0.500 361 D N 0.039 120.567 120.400 0.215 0.000 2.103 361 D HA -0.083 4.542 4.640 -0.025 0.000 0.199 361 D C 2.319 178.730 176.300 0.186 0.000 0.978 361 D CA 0.894 55.004 54.000 0.183 0.000 0.829 361 D CB -0.291 40.612 40.800 0.171 0.000 0.981 361 D HN 0.226 nan 8.370 nan 0.000 0.464 362 R N 0.835 121.405 120.500 0.117 0.000 2.091 362 R HA -0.103 4.222 4.340 -0.025 0.000 0.238 362 R C 2.555 178.970 176.300 0.192 0.000 1.136 362 R CA 1.060 57.211 56.100 0.086 0.000 0.959 362 R CB -0.460 29.682 30.300 -0.263 0.000 0.856 362 R HN 0.365 nan 8.270 nan 0.000 0.437 363 I N -2.468 118.224 120.570 0.205 0.000 3.001 363 I HA 0.025 4.181 4.170 -0.025 0.000 0.268 363 I C 1.815 177.983 176.117 0.086 0.000 1.267 363 I CA 1.154 62.563 61.300 0.181 0.000 1.472 363 I CB -0.289 37.791 38.000 0.133 0.000 1.089 363 I HN -0.050 nan 8.210 nan 0.000 0.468 364 A N 0.467 123.271 122.820 -0.027 0.000 2.208 364 A HA 0.033 4.338 4.320 -0.025 0.000 0.209 364 A C 1.238 178.565 177.584 -0.430 0.000 1.161 364 A CA 0.527 52.431 52.037 -0.221 0.000 0.782 364 A CB -0.888 17.917 19.000 -0.326 0.000 0.816 364 A HN 0.671 nan 8.150 nan 0.000 0.477 365 H N -2.173 116.953 119.070 0.093 0.000 2.785 365 H HA 0.132 4.675 4.556 -0.022 0.000 0.268 365 H C 1.562 176.912 175.328 0.037 0.000 1.153 365 H CA 0.511 56.589 56.048 0.050 0.000 1.111 365 H CB 0.427 30.202 29.762 0.021 0.000 1.633 365 H HN 0.296 nan 8.280 nan 0.000 0.576 366 T N 0.558 115.208 114.554 0.160 0.000 2.685 366 T HA -0.270 4.065 4.350 -0.025 0.000 0.268 366 T C 1.970 176.646 174.700 -0.041 0.000 1.034 366 T CA 1.743 63.928 62.100 0.143 0.000 1.149 366 T CB 0.039 69.059 68.868 0.254 0.000 0.860 366 T HN 0.409 nan 8.240 nan 0.000 0.449 367 K N 0.703 120.932 120.400 -0.285 0.000 2.074 367 K HA -0.198 4.107 4.320 -0.025 0.000 0.209 367 K C 2.311 178.671 176.600 -0.400 0.000 1.048 367 K CA 1.609 57.364 56.287 -0.887 0.000 0.926 367 K CB 0.058 31.844 32.500 -1.189 0.000 0.713 367 K HN 0.435 nan 8.250 nan 0.000 0.444 368 E N -0.315 119.773 120.200 -0.187 0.000 2.075 368 E HA -0.099 4.237 4.350 -0.025 0.000 0.190 368 E C 2.025 178.584 176.600 -0.068 0.000 0.969 368 E CA 1.612 57.948 56.400 -0.108 0.000 0.815 368 E CB -0.900 28.771 29.700 -0.049 0.000 0.776 368 E HN 0.454 nan 8.360 nan 0.000 0.457 369 T N 0.572 115.114 114.554 -0.021 0.000 3.007 369 T HA -0.094 4.241 4.350 -0.025 0.000 0.270 369 T C 2.105 176.797 174.700 -0.013 0.000 1.107 369 T CA 1.345 63.442 62.100 -0.004 0.000 1.118 369 T CB -0.665 68.224 68.868 0.035 0.000 0.889 369 T HN 0.327 nan 8.240 nan 0.000 0.506 370 M N 0.175 119.755 119.600 -0.033 0.000 2.460 370 M HA 0.201 4.666 4.480 -0.025 0.000 0.263 370 M C 1.781 178.044 176.300 -0.063 0.000 1.071 370 M CA 1.287 56.562 55.300 -0.042 0.000 1.096 370 M CB -0.844 31.728 32.600 -0.048 0.000 1.408 370 M HN 0.171 nan 8.290 nan 0.000 0.463 371 L N 0.654 121.838 121.223 -0.066 0.000 2.131 371 L HA -0.015 4.310 4.340 -0.025 0.000 0.206 371 L C 2.505 179.349 176.870 -0.044 0.000 1.087 371 L CA 1.235 56.038 54.840 -0.061 0.000 0.767 371 L CB -0.422 41.598 42.059 -0.066 0.000 0.917 371 L HN 0.552 nan 8.230 nan 0.000 0.441 372 S N -3.167 112.513 115.700 -0.034 0.000 2.523 372 S HA 0.080 4.535 4.470 -0.025 0.000 0.217 372 S C 0.178 174.772 174.600 -0.010 0.000 0.996 372 S CA -0.421 57.766 58.200 -0.021 0.000 0.921 372 S CB 0.165 63.353 63.200 -0.019 0.000 0.829 372 S HN 0.249 nan 8.310 nan 0.000 0.495 373 D N 0.130 120.523 120.400 -0.011 0.000 2.505 373 D HA 0.670 5.295 4.640 -0.025 0.000 0.250 373 D C 0.109 176.398 176.300 -0.018 0.000 1.164 373 D CA 0.225 54.226 54.000 0.002 0.000 0.870 373 D CB 1.133 41.947 40.800 0.023 0.000 1.160 373 D HN 0.340 nan 8.370 nan 0.000 0.549 374 G N 2.462 111.244 108.800 -0.029 0.000 2.452 374 G HA2 -0.036 3.909 3.960 -0.025 0.000 0.224 374 G HA3 -0.036 3.909 3.960 -0.025 0.000 0.224 374 G C 0.301 175.161 174.900 -0.067 0.000 1.208 374 G CA -0.385 44.668 45.100 -0.079 0.000 0.946 374 G HN 0.445 nan 8.290 nan 0.000 0.481 375 L N 1.161 122.310 121.223 -0.125 0.000 2.043 375 L HA -0.138 4.187 4.340 -0.025 0.000 0.212 375 L C 2.763 179.643 176.870 0.017 0.000 1.075 375 L CA 2.757 57.572 54.840 -0.041 0.000 0.752 375 L CB -0.451 41.566 42.059 -0.069 0.000 0.891 375 L HN 0.764 nan 8.230 nan 0.000 0.432 376 N N -1.034 117.660 118.700 -0.010 0.000 2.573 376 N HA -0.147 4.578 4.740 -0.025 0.000 0.187 376 N C 1.158 176.681 175.510 0.022 0.000 1.107 376 N CA 1.215 54.271 53.050 0.010 0.000 0.918 376 N CB -0.341 38.142 38.487 -0.007 0.000 0.966 376 N HN 0.373 nan 8.380 nan 0.000 0.448 377 S N -1.621 114.095 115.700 0.027 0.000 2.780 377 S HA 0.235 4.690 4.470 -0.025 0.000 0.248 377 S C 0.094 174.735 174.600 0.068 0.000 1.036 377 S CA -0.844 57.380 58.200 0.040 0.000 1.061 377 S CB -0.452 62.766 63.200 0.030 0.000 1.037 377 S HN 0.174 nan 8.310 nan 0.000 0.584 378 L N 4.201 125.476 121.223 0.087 0.000 2.477 378 L HA 0.551 4.876 4.340 -0.025 0.000 0.272 378 L C -0.122 176.868 176.870 0.201 0.000 1.157 378 L CA 1.079 56.006 54.840 0.145 0.000 0.889 378 L CB 0.411 42.567 42.059 0.163 0.000 1.158 378 L HN 0.464 nan 8.230 nan 0.000 0.473 379 T N 2.533 117.225 114.554 0.230 0.000 2.909 379 T HA 0.790 5.125 4.350 -0.025 0.000 0.299 379 T C -0.842 174.042 174.700 0.306 0.000 1.073 379 T CA -0.415 61.791 62.100 0.177 0.000 0.999 379 T CB 1.575 70.494 68.868 0.085 0.000 1.098 379 T HN 0.767 nan 8.240 nan 0.000 0.477 380 Y N -0.768 119.570 120.300 0.063 0.000 2.774 380 Y HA 0.684 5.219 4.550 -0.025 0.000 0.346 380 Y C -1.923 174.014 175.900 0.063 0.000 1.222 380 Y CA -1.652 56.490 58.100 0.070 0.000 1.088 380 Y CB 1.239 39.740 38.460 0.069 0.000 1.354 380 Y HN 0.744 nan 8.280 nan 0.000 0.455 381 M N 2.647 122.332 119.600 0.141 0.000 2.321 381 M HA 0.550 5.015 4.480 -0.025 0.000 0.315 381 M C -1.370 175.033 176.300 0.173 0.000 1.052 381 M CA -1.174 54.155 55.300 0.048 0.000 0.936 381 M CB 2.309 34.940 32.600 0.052 0.000 1.639 381 M HN 0.529 nan 8.290 nan 0.000 0.433 382 V N 4.989 124.981 119.914 0.130 0.000 2.455 382 V HA 0.123 4.228 4.120 -0.025 0.000 0.273 382 V C 0.973 177.136 176.094 0.115 0.000 1.045 382 V CA 0.058 62.463 62.300 0.174 0.000 0.976 382 V CB 0.764 32.683 31.823 0.161 0.000 0.993 382 V HN 0.864 nan 8.190 nan 0.000 0.475 383 L N 3.078 124.374 121.223 0.122 0.000 2.416 383 L HA 0.413 4.739 4.340 -0.025 0.000 0.216 383 L C 0.857 177.777 176.870 0.083 0.000 1.098 383 L CA 0.621 55.517 54.840 0.095 0.000 0.840 383 L CB 0.256 42.375 42.059 0.101 0.000 0.981 383 L HN 0.703 nan 8.230 nan 0.000 0.462 384 E N -0.192 120.063 120.200 0.093 0.000 2.478 384 E HA 0.277 4.612 4.350 -0.025 0.000 0.293 384 E C -1.842 174.806 176.600 0.079 0.000 1.011 384 E CA -0.288 56.156 56.400 0.073 0.000 0.834 384 E CB 2.573 32.314 29.700 0.068 0.000 1.226 384 E HN -0.263 nan 8.360 nan 0.000 0.419 385 V N 4.091 124.037 119.914 0.054 0.000 2.409 385 V HA 0.358 4.463 4.120 -0.025 0.000 0.291 385 V C -0.603 175.484 176.094 -0.011 0.000 1.020 385 V CA -0.535 61.797 62.300 0.054 0.000 0.848 385 V CB 1.562 33.424 31.823 0.065 0.000 0.990 385 V HN 0.575 nan 8.190 nan 0.000 0.430 386 Q N 4.939 124.717 119.800 -0.037 0.000 2.333 386 Q HA 0.552 4.877 4.340 -0.025 0.000 0.268 386 Q C -0.848 175.005 176.000 -0.244 0.000 1.007 386 Q CA -0.858 54.827 55.803 -0.196 0.000 0.810 386 Q CB 2.407 30.991 28.738 -0.258 0.000 1.264 386 Q HN 0.497 nan 8.270 nan 0.000 0.452 387 R N 2.754 123.075 120.500 -0.298 0.000 2.215 387 R HA 0.356 4.681 4.340 -0.025 0.000 0.336 387 R C -0.953 175.122 176.300 -0.375 0.000 0.996 387 R CA -0.249 55.701 56.100 -0.250 0.000 0.847 387 R CB 0.251 30.457 30.300 -0.156 0.000 1.127 387 R HN 0.588 nan 8.270 nan 0.000 0.465 388 Y N 2.851 122.933 120.300 -0.365 0.000 2.568 388 Y HA 0.279 4.814 4.550 -0.025 0.000 0.327 388 Y C -1.014 174.718 175.900 -0.279 0.000 1.163 388 Y CA -2.151 55.714 58.100 -0.392 0.000 1.219 388 Y CB 1.274 39.282 38.460 -0.754 0.000 1.308 388 Y HN 0.338 nan 8.280 nan 0.000 0.503 389 P HA -0.106 nan 4.420 nan 0.000 0.218 389 P C 0.751 178.046 177.300 -0.008 0.000 1.149 389 P CA 1.623 64.712 63.100 -0.018 0.000 0.817 389 P CB 0.470 32.167 31.700 -0.005 0.000 0.785 390 L N -2.409 118.845 121.223 0.052 0.000 2.607 390 L HA 0.189 4.514 4.340 -0.025 0.000 0.228 390 L C 0.532 177.699 176.870 0.495 0.000 1.123 390 L CA -0.184 54.790 54.840 0.223 0.000 0.890 390 L CB -0.221 42.030 42.059 0.320 0.000 1.103 390 L HN 0.066 nan 8.230 nan 0.000 0.468 391 Y N -4.704 115.681 120.300 0.141 0.000 2.810 391 Y HA 0.370 4.906 4.550 -0.024 0.000 0.355 391 Y C -1.039 174.888 175.900 0.044 0.000 1.211 391 Y CA -1.386 56.759 58.100 0.074 0.000 1.112 391 Y CB 0.512 39.010 38.460 0.064 0.000 1.383 391 Y HN -0.350 nan 8.280 nan 0.000 0.458 392 T N 2.672 117.258 114.554 0.054 0.000 2.758 392 T HA 0.406 4.741 4.350 -0.025 0.000 0.285 392 T C -1.088 173.735 174.700 0.206 0.000 0.981 392 T CA -0.775 61.320 62.100 -0.008 0.000 0.965 392 T CB 0.876 69.629 68.868 -0.191 0.000 0.927 392 T HN 0.618 nan 8.240 nan 0.000 0.448 393 K N 4.359 124.893 120.400 0.225 0.000 2.307 393 K HA 0.551 4.856 4.320 -0.025 0.000 0.263 393 K C -1.070 175.629 176.600 0.166 0.000 0.973 393 K CA -0.652 55.781 56.287 0.243 0.000 0.846 393 K CB 0.692 33.406 32.500 0.356 0.000 1.100 393 K HN 0.556 nan 8.250 nan 0.000 0.438 394 I N 3.798 124.465 120.570 0.163 0.000 2.354 394 I HA 0.151 4.306 4.170 -0.025 0.000 0.286 394 I C -0.260 175.947 176.117 0.149 0.000 1.007 394 I CA -0.668 60.725 61.300 0.155 0.000 1.167 394 I CB 1.944 40.047 38.000 0.170 0.000 1.320 394 I HN 0.498 nan 8.210 nan 0.000 0.458 395 T N 6.533 121.176 114.554 0.148 0.000 2.749 395 T HA 0.467 4.802 4.350 -0.025 0.000 0.295 395 T C 0.017 174.811 174.700 0.158 0.000 0.936 395 T CA -0.420 61.774 62.100 0.157 0.000 1.060 395 T CB 0.993 69.951 68.868 0.150 0.000 0.904 395 T HN 0.423 nan 8.240 nan 0.000 0.500 396 V N 0.563 120.575 119.914 0.162 0.000 3.001 396 V HA 0.710 4.815 4.120 -0.025 0.000 0.314 396 V C -0.856 175.345 176.094 0.177 0.000 1.099 396 V CA -1.193 61.219 62.300 0.186 0.000 0.989 396 V CB 2.378 34.316 31.823 0.191 0.000 1.040 396 V HN 0.656 nan 8.190 nan 0.000 0.434 397 D N 2.200 122.717 120.400 0.194 0.000 2.427 397 D HA 0.417 5.042 4.640 -0.025 0.000 0.226 397 D C 0.461 176.890 176.300 0.215 0.000 1.076 397 D CA -0.501 53.605 54.000 0.176 0.000 0.849 397 D CB 1.518 42.402 40.800 0.141 0.000 1.052 397 D HN 0.759 nan 8.370 nan 0.000 0.515 398 I N 1.298 122.002 120.570 0.223 0.000 3.884 398 I HA 0.474 4.629 4.170 -0.025 0.000 0.330 398 I C 1.044 177.362 176.117 0.335 0.000 1.451 398 I CA -0.449 61.005 61.300 0.257 0.000 1.165 398 I CB -0.022 38.075 38.000 0.162 0.000 1.097 398 I HN 0.441 nan 8.210 nan 0.000 0.404 399 G N 2.022 110.976 108.800 0.256 0.000 2.593 399 G HA2 -0.189 3.756 3.960 -0.025 0.000 0.237 399 G HA3 -0.189 3.756 3.960 -0.025 0.000 0.237 399 G C -0.100 174.876 174.900 0.127 0.000 1.312 399 G CA 0.001 45.217 45.100 0.194 0.000 0.896 399 G HN 0.784 nan 8.290 nan 0.000 0.574 400 T N -1.982 112.517 114.554 -0.091 0.000 2.901 400 T HA 0.717 5.052 4.350 -0.025 0.000 0.293 400 T C -3.184 171.001 174.700 -0.859 0.000 1.084 400 T CA -1.146 60.638 62.100 -0.527 0.000 1.008 400 T CB 2.170 70.853 68.868 -0.308 0.000 1.170 400 T HN 0.580 nan 8.240 nan 0.000 0.509 401 P HA 0.179 nan 4.420 nan 0.000 0.258 401 P C -0.213 176.823 177.300 -0.440 0.000 1.172 401 P CA 0.313 62.666 63.100 -1.244 0.000 0.762 401 P CB 0.165 31.298 31.700 -0.946 0.000 0.764 402 S N 0.000 115.600 115.700 -0.167 0.000 2.498 402 S HA 0.000 4.455 4.470 -0.025 0.000 0.327 402 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 402 S CB 0.000 63.229 63.200 0.049 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517