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 1iy2_1_A DATA FIRST_RESID 142 DATA SEQUENCE SRARVLTEAP KVTFKDVAGA EEAKEELKEI VEFLKNPSRF HEMGARIPKG DATA SEQUENCE VLLVGPPGVG KTHLARAVAG EARVPFITAS GSDFVEMFVG VGAARVRDLF DATA SEQUENCE ETAKRHAPCI VFIDEIDAVG RKXXXXXXXX NDEREQTLNQ LLVEMDGFEK DATA SEQUENCE DTAIVVMAAT NRPDILDPAL LRPGRFDRQI AIDAPDVKGR EQILRIHARG DATA SEQUENCE KPLAEDVDLA LLAKRTPGFV GADLENLLNE AALLAAREGR RKITMKDLEE DATA SEQUENCE AS 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 142 S HA 0.000 nan 4.470 nan 0.000 0.327 142 S C 0.000 174.624 174.600 0.040 0.000 1.055 142 S CA 0.000 58.219 58.200 0.031 0.000 1.107 142 S CB 0.000 63.222 63.200 0.037 0.000 0.593 143 R N -0.137 120.389 120.500 0.045 0.000 2.726 143 R HA 0.863 5.202 4.340 -0.000 0.000 0.272 143 R C 1.435 177.785 176.300 0.083 0.000 1.097 143 R CA 0.983 57.115 56.100 0.054 0.000 1.198 143 R CB -1.111 29.217 30.300 0.046 0.000 1.114 143 R HN 2.221 nan 8.270 nan 0.000 0.550 144 A N -0.044 122.836 122.820 0.100 0.000 1.835 144 A HA 0.458 4.778 4.320 -0.000 0.000 0.213 144 A C 1.535 179.204 177.584 0.143 0.000 1.210 144 A CA 2.674 54.812 52.037 0.168 0.000 0.605 144 A CB -0.719 18.384 19.000 0.171 0.000 0.860 144 A HN 2.540 nan 8.150 nan 0.000 0.447 145 R N -2.026 118.528 120.500 0.090 0.000 2.011 145 R HA 0.311 4.651 4.340 -0.000 0.000 0.379 145 R C -0.018 176.302 176.300 0.032 0.000 1.107 145 R CA 1.095 57.227 56.100 0.053 0.000 0.754 145 R CB -2.785 27.541 30.300 0.044 0.000 2.460 145 R HN 2.273 nan 8.270 nan 0.000 0.482 146 V N 0.490 120.418 119.914 0.023 0.000 3.528 146 V HA 0.963 5.083 4.120 -0.000 0.000 0.301 146 V C 0.155 176.245 176.094 -0.007 0.000 1.332 146 V CA -0.257 62.040 62.300 -0.005 0.000 1.004 146 V CB 1.851 33.670 31.823 -0.006 0.000 1.222 146 V HN 1.857 nan 8.190 nan 0.000 0.478 147 L N 0.993 122.204 121.223 -0.021 0.000 2.492 147 L HA 0.655 4.994 4.340 -0.000 0.000 0.258 147 L C -0.136 176.721 176.870 -0.022 0.000 1.028 147 L CA -0.080 54.754 54.840 -0.010 0.000 0.900 147 L CB 1.028 43.090 42.059 0.005 0.000 1.191 147 L HN 0.705 nan 8.230 nan 0.000 0.459 148 T N 3.830 118.372 114.554 -0.021 0.000 2.897 148 T HA 0.666 5.015 4.350 -0.000 0.000 0.294 148 T C -0.695 173.987 174.700 -0.031 0.000 1.004 148 T CA -0.304 61.768 62.100 -0.047 0.000 1.106 148 T CB 0.761 69.578 68.868 -0.086 0.000 0.949 148 T HN 0.689 nan 8.240 nan 0.000 0.520 149 E N 0.168 120.361 120.200 -0.013 0.000 2.431 149 E HA 0.500 4.850 4.350 -0.000 0.000 0.287 149 E C -1.689 174.930 176.600 0.031 0.000 1.032 149 E CA -1.240 55.166 56.400 0.010 0.000 0.839 149 E CB 0.777 30.506 29.700 0.048 0.000 1.218 149 E HN 0.569 nan 8.360 nan 0.000 0.424 150 A N 3.575 126.389 122.820 -0.010 0.000 2.316 150 A HA 0.545 4.865 4.320 -0.000 0.000 0.311 150 A C -2.249 175.317 177.584 -0.029 0.000 1.339 150 A CA -1.307 50.719 52.037 -0.019 0.000 0.960 150 A CB -0.269 18.706 19.000 -0.042 0.000 1.152 150 A HN 0.392 nan 8.150 nan 0.000 0.547 151 P HA 0.411 nan 4.420 nan 0.000 0.276 151 P C 0.770 178.004 177.300 -0.109 0.000 1.230 151 P CA -0.014 63.025 63.100 -0.101 0.000 0.776 151 P CB 1.058 32.630 31.700 -0.214 0.000 0.888 152 K N 1.511 121.855 120.400 -0.093 0.000 2.367 152 K HA 0.165 4.484 4.320 -0.000 0.000 0.194 152 K C 0.729 177.267 176.600 -0.105 0.000 1.027 152 K CA 0.236 56.471 56.287 -0.087 0.000 1.075 152 K CB -0.592 31.873 32.500 -0.059 0.000 0.845 152 K HN 0.354 nan 8.250 nan 0.000 0.529 153 V N 2.533 122.372 119.914 -0.126 0.000 2.788 153 V HA 0.174 4.294 4.120 -0.000 0.000 0.307 153 V C 0.563 176.547 176.094 -0.183 0.000 1.069 153 V CA 0.114 62.332 62.300 -0.137 0.000 1.173 153 V CB 1.127 32.847 31.823 -0.172 0.000 0.925 153 V HN 0.559 nan 8.190 nan 0.000 0.492 154 T N 3.175 117.642 114.554 -0.144 0.000 2.883 154 T HA 0.447 4.796 4.350 -0.000 0.000 0.284 154 T C 0.732 175.397 174.700 -0.060 0.000 1.041 154 T CA -0.383 61.612 62.100 -0.175 0.000 1.007 154 T CB 1.337 70.136 68.868 -0.115 0.000 1.220 154 T HN 0.384 nan 8.240 nan 0.000 0.552 155 F N 0.836 120.730 119.950 -0.094 0.000 2.234 155 F HA -0.062 4.464 4.527 -0.000 0.000 0.299 155 F C 2.488 178.252 175.800 -0.060 0.000 1.087 155 F CA 0.602 58.551 58.000 -0.084 0.000 1.340 155 F CB 0.004 38.969 39.000 -0.059 0.000 1.031 155 F HN 0.516 nan 8.300 nan 0.000 0.500 156 K N -0.350 120.137 120.400 0.145 0.000 2.585 156 K HA -0.133 4.186 4.320 -0.000 0.000 0.194 156 K C -0.243 176.386 176.600 0.048 0.000 1.037 156 K CA 1.335 57.665 56.287 0.072 0.000 0.964 156 K CB -0.269 32.255 32.500 0.040 0.000 0.787 156 K HN 0.129 nan 8.250 nan 0.000 0.488 157 D N 1.213 121.645 120.400 0.053 0.000 2.525 157 D HA 0.139 4.778 4.640 -0.000 0.000 0.229 157 D C -1.023 175.341 176.300 0.106 0.000 1.202 157 D CA -0.100 53.933 54.000 0.054 0.000 0.828 157 D CB 0.905 41.724 40.800 0.032 0.000 1.008 157 D HN -0.048 nan 8.370 nan 0.000 0.493 158 V N 0.721 120.686 119.914 0.085 0.000 2.668 158 V HA 0.599 4.719 4.120 -0.000 0.000 0.304 158 V C -0.220 175.905 176.094 0.052 0.000 1.071 158 V CA -1.482 60.878 62.300 0.100 0.000 0.894 158 V CB 1.964 33.814 31.823 0.046 0.000 1.008 158 V HN 0.138 nan 8.190 nan 0.000 0.425 159 A N 3.698 126.549 122.820 0.052 0.000 2.396 159 A HA 0.757 5.077 4.320 -0.000 0.000 0.279 159 A C 1.038 178.630 177.584 0.013 0.000 1.165 159 A CA 0.825 52.875 52.037 0.023 0.000 0.824 159 A CB -0.309 18.703 19.000 0.019 0.000 1.100 159 A HN 2.292 nan 8.150 nan 0.000 0.516 160 G N 1.946 110.742 108.800 -0.006 0.000 2.525 160 G HA2 0.240 4.200 3.960 -0.000 0.000 0.248 160 G HA3 0.240 4.200 3.960 -0.000 0.000 0.248 160 G C 0.981 175.854 174.900 -0.046 0.000 1.238 160 G CA 1.334 46.423 45.100 -0.018 0.000 0.926 160 G HN 2.556 nan 8.290 nan 0.000 0.574 161 A N -1.554 121.240 122.820 -0.044 0.000 2.816 161 A HA -0.243 4.077 4.320 -0.000 0.000 0.270 161 A C 1.456 178.962 177.584 -0.130 0.000 1.413 161 A CA 2.712 54.706 52.037 -0.072 0.000 0.866 161 A CB -1.984 16.973 19.000 -0.071 0.000 1.032 161 A HN 1.580 nan 8.150 nan 0.000 0.642 162 E N -0.456 119.678 120.200 -0.110 0.000 2.160 162 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 162 E C 1.862 178.389 176.600 -0.121 0.000 0.991 162 E CA 1.211 57.532 56.400 -0.131 0.000 0.810 162 E CB -0.091 29.562 29.700 -0.078 0.000 0.742 162 E HN 0.773 nan 8.360 nan 0.000 0.466 163 E N 0.605 120.757 120.200 -0.081 0.000 2.031 163 E HA -0.200 4.149 4.350 -0.000 0.000 0.193 163 E C 2.179 178.735 176.600 -0.073 0.000 0.994 163 E CA 1.257 57.622 56.400 -0.059 0.000 0.800 163 E CB -0.278 29.402 29.700 -0.034 0.000 0.752 163 E HN 0.282 nan 8.360 nan 0.000 0.447 164 A N 1.621 124.390 122.820 -0.086 0.000 1.930 164 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 164 A C 2.070 179.559 177.584 -0.159 0.000 1.175 164 A CA 1.503 53.489 52.037 -0.085 0.000 0.627 164 A CB -0.337 18.624 19.000 -0.065 0.000 0.815 164 A HN 0.119 nan 8.150 nan 0.000 0.443 165 K N -0.374 119.842 120.400 -0.307 0.000 2.063 165 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 165 K C 2.011 178.420 176.600 -0.317 0.000 1.048 165 K CA 1.432 57.344 56.287 -0.625 0.000 0.928 165 K CB -0.167 31.796 32.500 -0.895 0.000 0.713 165 K HN 0.400 nan 8.250 nan 0.000 0.442 166 E N 1.234 121.334 120.200 -0.166 0.000 2.049 166 E HA -0.218 4.132 4.350 -0.000 0.000 0.198 166 E C 1.956 178.559 176.600 0.005 0.000 1.007 166 E CA 1.442 57.813 56.400 -0.048 0.000 0.809 166 E CB -0.105 29.575 29.700 -0.033 0.000 0.749 166 E HN 0.383 nan 8.360 nan 0.000 0.450 167 E N 0.502 120.699 120.200 -0.004 0.000 2.097 167 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 167 E C 2.346 178.984 176.600 0.064 0.000 1.000 167 E CA 0.872 57.290 56.400 0.029 0.000 0.804 167 E CB -0.266 29.446 29.700 0.021 0.000 0.740 167 E HN 0.239 nan 8.360 nan 0.000 0.454 168 L N 0.665 121.929 121.223 0.068 0.000 2.275 168 L HA -0.167 4.172 4.340 -0.000 0.000 0.215 168 L C 2.858 179.857 176.870 0.215 0.000 1.119 168 L CA 1.284 56.215 54.840 0.152 0.000 0.790 168 L CB -0.733 41.454 42.059 0.214 0.000 0.919 168 L HN 0.164 nan 8.230 nan 0.000 0.443 169 K N 0.548 121.070 120.400 0.204 0.000 2.218 169 K HA -0.252 4.068 4.320 -0.000 0.000 0.205 169 K C 1.870 178.574 176.600 0.174 0.000 1.046 169 K CA 1.928 58.345 56.287 0.216 0.000 0.933 169 K CB -0.735 31.864 32.500 0.165 0.000 0.728 169 K HN 0.599 nan 8.250 nan 0.000 0.454 170 E N -0.240 120.058 120.200 0.164 0.000 2.076 170 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 170 E C 1.924 178.621 176.600 0.162 0.000 0.979 170 E CA 0.828 57.353 56.400 0.208 0.000 0.807 170 E CB 0.008 29.819 29.700 0.184 0.000 0.761 170 E HN 0.428 nan 8.360 nan 0.000 0.454 171 I N 1.331 121.970 120.570 0.115 0.000 2.286 171 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 171 I C 2.472 178.631 176.117 0.070 0.000 1.115 171 I CA 0.767 62.118 61.300 0.085 0.000 1.392 171 I CB -1.018 37.039 38.000 0.095 0.000 1.065 171 I HN 0.110 nan 8.210 nan 0.000 0.418 172 V N 0.727 120.683 119.914 0.070 0.000 2.358 172 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 172 V C 2.370 178.452 176.094 -0.020 0.000 1.047 172 V CA 1.593 63.895 62.300 0.004 0.000 1.035 172 V CB -0.659 31.157 31.823 -0.010 0.000 0.658 172 V HN 0.408 nan 8.190 nan 0.000 0.452 173 E N -0.740 119.486 120.200 0.043 0.000 2.208 173 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 173 E C 1.958 178.478 176.600 -0.133 0.000 0.988 173 E CA 0.959 57.401 56.400 0.070 0.000 0.828 173 E CB -0.108 29.750 29.700 0.264 0.000 0.763 173 E HN 0.650 nan 8.360 nan 0.000 0.478 174 F N 0.964 120.539 119.950 -0.626 0.000 2.186 174 F HA -0.140 4.386 4.527 -0.000 0.000 0.299 174 F C 1.748 177.223 175.800 -0.541 0.000 1.090 174 F CA 0.791 58.046 58.000 -1.242 0.000 1.307 174 F CB -0.012 38.303 39.000 -1.142 0.000 1.019 174 F HN -0.042 nan 8.300 nan 0.000 0.489 175 L N 0.818 121.773 121.223 -0.448 0.000 2.093 175 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 175 L C 2.318 178.998 176.870 -0.316 0.000 1.085 175 L CA 1.652 56.256 54.840 -0.393 0.000 0.755 175 L CB -1.036 40.925 42.059 -0.163 0.000 0.904 175 L HN 0.092 nan 8.230 nan 0.000 0.435 176 K N -0.598 119.671 120.400 -0.219 0.000 2.062 176 K HA -0.042 4.278 4.320 -0.000 0.000 0.205 176 K C 0.103 176.624 176.600 -0.130 0.000 1.051 176 K CA 1.155 57.361 56.287 -0.136 0.000 0.941 176 K CB 0.012 32.471 32.500 -0.067 0.000 0.719 176 K HN 0.227 nan 8.250 nan 0.000 0.440 177 N N -0.184 118.429 118.700 -0.146 0.000 2.703 177 N HA 0.090 4.830 4.740 -0.000 0.000 0.283 177 N C -2.280 173.161 175.510 -0.115 0.000 1.851 177 N CA -1.057 51.953 53.050 -0.066 0.000 0.826 177 N CB 1.297 39.828 38.487 0.073 0.000 1.239 177 N HN -0.052 nan 8.380 nan 0.000 0.495 178 P HA -0.178 nan 4.420 nan 0.000 0.217 178 P C 0.917 178.213 177.300 -0.007 0.000 1.148 178 P CA 1.242 64.011 63.100 -0.552 0.000 0.828 178 P CB 0.461 31.717 31.700 -0.740 0.000 0.783 179 S N 0.334 116.064 115.700 0.050 0.000 2.359 179 S HA -0.254 4.216 4.470 -0.000 0.000 0.222 179 S C 2.537 177.253 174.600 0.192 0.000 1.038 179 S CA 2.340 60.625 58.200 0.142 0.000 1.051 179 S CB -1.509 61.736 63.200 0.074 0.000 0.944 179 S HN 0.288 nan 8.310 nan 0.000 0.433 180 R N 0.896 121.505 120.500 0.181 0.000 2.112 180 R HA -0.141 4.198 4.340 -0.000 0.000 0.242 180 R C 1.965 178.389 176.300 0.207 0.000 1.137 180 R CA 2.301 58.507 56.100 0.176 0.000 0.944 180 R CB -2.075 28.328 30.300 0.172 0.000 0.857 180 R HN 0.443 nan 8.270 nan 0.000 0.435 181 F N 0.749 120.732 119.950 0.054 0.000 2.043 181 F HA -0.192 4.334 4.527 -0.000 0.000 0.297 181 F C 2.715 178.538 175.800 0.039 0.000 1.121 181 F CA 1.785 59.814 58.000 0.049 0.000 1.199 181 F CB -0.769 38.310 39.000 0.132 0.000 0.968 181 F HN 0.337 nan 8.300 nan 0.000 0.478 182 H N -0.300 118.977 119.070 0.345 0.000 2.352 182 H HA -0.185 4.371 4.556 -0.000 0.000 0.299 182 H C 2.223 177.625 175.328 0.124 0.000 1.097 182 H CA 1.675 57.847 56.048 0.208 0.000 1.311 182 H CB -0.705 29.165 29.762 0.179 0.000 1.377 182 H HN 0.425 nan 8.280 nan 0.000 0.504 183 E N 0.689 121.025 120.200 0.228 0.000 2.049 183 E HA -0.169 4.180 4.350 -0.000 0.000 0.198 183 E C 1.525 178.175 176.600 0.083 0.000 1.007 183 E CA 1.490 57.966 56.400 0.127 0.000 0.809 183 E CB 0.102 29.859 29.700 0.095 0.000 0.749 183 E HN 0.279 nan 8.360 nan 0.000 0.450 184 M N -0.414 119.218 119.600 0.054 0.000 2.114 184 M HA 0.415 4.895 4.480 -0.000 0.000 0.280 184 M C 1.367 177.679 176.300 0.021 0.000 1.209 184 M CA 0.546 55.848 55.300 0.004 0.000 1.044 184 M CB -0.666 31.893 32.600 -0.067 0.000 1.404 184 M HN 0.202 nan 8.290 nan 0.000 0.499 185 G N 0.631 109.429 108.800 -0.003 0.000 3.279 185 G HA2 0.497 4.457 3.960 -0.000 0.000 0.230 185 G HA3 0.497 4.457 3.960 -0.000 0.000 0.230 185 G C 0.667 175.566 174.900 -0.002 0.000 1.230 185 G CA 0.616 45.723 45.100 0.012 0.000 0.891 185 G HN 1.780 nan 8.290 nan 0.000 0.518 186 A N -0.426 122.375 122.820 -0.032 0.000 2.639 186 A HA 0.369 4.689 4.320 -0.000 0.000 0.229 186 A C 2.014 179.619 177.584 0.034 0.000 1.062 186 A CA 1.075 53.078 52.037 -0.056 0.000 0.761 186 A CB -0.006 18.933 19.000 -0.101 0.000 0.988 186 A HN 0.845 nan 8.150 nan 0.000 0.510 187 R N 1.392 121.920 120.500 0.046 0.000 2.081 187 R HA 0.049 4.388 4.340 -0.000 0.000 0.235 187 R C 1.092 177.360 176.300 -0.053 0.000 1.131 187 R CA 1.487 57.596 56.100 0.015 0.000 0.960 187 R CB -1.117 29.195 30.300 0.020 0.000 0.856 187 R HN 1.524 nan 8.270 nan 0.000 0.436 188 I N 0.673 121.163 120.570 -0.133 0.000 7.686 188 I HA -0.128 4.042 4.170 -0.000 0.000 0.126 188 I C -2.432 173.359 176.117 -0.543 0.000 1.840 188 I CA -0.374 60.606 61.300 -0.533 0.000 2.048 188 I CB -2.085 35.777 38.000 -0.230 0.000 3.688 188 I HN 0.390 nan 8.210 nan 0.000 0.172 189 P HA 0.270 nan 4.420 nan 0.000 0.273 189 P C 0.430 177.538 177.300 -0.320 0.000 1.250 189 P CA -0.024 62.828 63.100 -0.412 0.000 0.793 189 P CB 1.727 33.221 31.700 -0.343 0.000 1.011 190 K N -1.421 118.884 120.400 -0.158 0.000 2.864 190 K HA 0.245 4.565 4.320 -0.000 0.000 0.192 190 K C 0.522 177.030 176.600 -0.154 0.000 1.576 190 K CA 0.174 56.428 56.287 -0.055 0.000 1.283 190 K CB 0.721 33.257 32.500 0.060 0.000 1.778 190 K HN 0.617 nan 8.250 nan 0.000 0.611 191 G N 1.641 110.272 108.800 -0.281 0.000 2.753 191 G HA2 0.472 4.432 3.960 -0.000 0.000 0.282 191 G HA3 0.472 4.432 3.960 -0.000 0.000 0.282 191 G C -1.284 173.437 174.900 -0.298 0.000 1.512 191 G CA -0.227 44.457 45.100 -0.694 0.000 1.076 191 G HN -0.078 nan 8.290 nan 0.000 0.545 192 V N 3.620 123.470 119.914 -0.107 0.000 2.328 192 V HA 0.380 4.500 4.120 -0.000 0.000 0.278 192 V C -0.335 175.958 176.094 0.332 0.000 1.021 192 V CA -0.783 61.593 62.300 0.126 0.000 0.838 192 V CB 1.293 33.187 31.823 0.118 0.000 0.999 192 V HN 0.641 nan 8.190 nan 0.000 0.447 193 L N 7.157 128.606 121.223 0.376 0.000 2.264 193 L HA 0.515 4.855 4.340 -0.000 0.000 0.287 193 L C -0.313 176.682 176.870 0.208 0.000 1.039 193 L CA 0.148 55.195 54.840 0.345 0.000 0.829 193 L CB 0.794 43.022 42.059 0.281 0.000 1.211 193 L HN 0.498 nan 8.230 nan 0.000 0.427 194 L N 5.960 127.310 121.223 0.210 0.000 2.360 194 L HA 0.391 4.730 4.340 -0.000 0.000 0.276 194 L C -0.453 176.490 176.870 0.121 0.000 1.121 194 L CA -0.487 54.450 54.840 0.163 0.000 0.845 194 L CB 1.103 43.278 42.059 0.193 0.000 1.143 194 L HN 0.322 nan 8.230 nan 0.000 0.452 195 V N 2.680 122.648 119.914 0.090 0.000 2.448 195 V HA 0.921 5.041 4.120 -0.000 0.000 0.295 195 V C 0.380 176.508 176.094 0.057 0.000 1.025 195 V CA -0.332 62.008 62.300 0.066 0.000 0.859 195 V CB 1.376 33.230 31.823 0.052 0.000 0.988 195 V HN 0.987 nan 8.190 nan 0.000 0.431 196 G N 5.243 114.075 108.800 0.053 0.000 2.356 196 G HA2 0.535 4.494 3.960 -0.000 0.000 0.294 196 G HA3 0.535 4.494 3.960 -0.000 0.000 0.294 196 G C -3.562 171.363 174.900 0.042 0.000 1.423 196 G CA -0.828 44.300 45.100 0.046 0.000 0.806 196 G HN 0.473 nan 8.290 nan 0.000 0.527 197 P HA 0.327 nan 4.420 nan 0.000 0.273 197 P C -2.387 174.933 177.300 0.033 0.000 1.250 197 P CA -0.861 62.255 63.100 0.027 0.000 0.793 197 P CB 0.158 31.870 31.700 0.020 0.000 1.011 198 P HA 0.099 nan 4.420 nan 0.000 0.272 198 P C 0.655 177.972 177.300 0.027 0.000 1.240 198 P CA 0.540 63.657 63.100 0.028 0.000 0.791 198 P CB 0.045 31.753 31.700 0.014 0.000 0.978 199 G N 0.008 108.828 108.800 0.034 0.000 2.244 199 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.274 199 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.274 199 G C 0.727 175.651 174.900 0.041 0.000 1.002 199 G CA 0.503 45.621 45.100 0.030 0.000 0.740 199 G HN 0.416 nan 8.290 nan 0.000 0.516 200 V N -0.277 119.668 119.914 0.052 0.000 3.541 200 V HA 0.434 4.554 4.120 -0.000 0.000 0.267 200 V C 2.117 178.255 176.094 0.074 0.000 1.213 200 V CA 1.324 63.659 62.300 0.058 0.000 1.149 200 V CB -0.342 31.513 31.823 0.054 0.000 0.822 200 V HN 1.941 nan 8.190 nan 0.000 0.462 201 G N 0.752 109.603 108.800 0.085 0.000 2.203 201 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.231 201 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.231 201 G C 0.660 175.633 174.900 0.123 0.000 1.058 201 G CA 0.503 45.677 45.100 0.123 0.000 0.781 201 G HN 0.431 nan 8.290 nan 0.000 0.496 202 K N -0.732 119.736 120.400 0.112 0.000 2.007 202 K HA -0.023 4.297 4.320 -0.000 0.000 0.206 202 K C 2.657 179.305 176.600 0.079 0.000 1.047 202 K CA 1.776 58.134 56.287 0.119 0.000 0.937 202 K CB -0.230 32.370 32.500 0.166 0.000 0.718 202 K HN 0.317 nan 8.250 nan 0.000 0.438 203 T N 0.054 114.653 114.554 0.075 0.000 2.788 203 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 203 T C 1.672 176.272 174.700 -0.167 0.000 1.044 203 T CA 1.617 63.620 62.100 -0.162 0.000 1.139 203 T CB -0.370 68.498 68.868 0.001 0.000 0.867 203 T HN 0.328 nan 8.240 nan 0.000 0.454 204 H N 0.494 119.496 119.070 -0.114 0.000 2.457 204 H HA 0.092 4.648 4.556 -0.000 0.000 0.294 204 H C 1.882 177.135 175.328 -0.124 0.000 1.064 204 H CA 0.836 56.816 56.048 -0.114 0.000 1.330 204 H CB -0.341 29.393 29.762 -0.046 0.000 1.395 204 H HN 0.210 nan 8.280 nan 0.000 0.541 205 L N -0.064 121.066 121.223 -0.155 0.000 2.102 205 L HA 0.232 4.572 4.340 -0.000 0.000 0.202 205 L C 2.396 179.184 176.870 -0.137 0.000 1.076 205 L CA 1.627 56.382 54.840 -0.141 0.000 0.761 205 L CB -1.181 40.865 42.059 -0.022 0.000 0.921 205 L HN 0.275 nan 8.230 nan 0.000 0.444 206 A N -0.451 122.282 122.820 -0.146 0.000 2.076 206 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 206 A C 2.445 179.760 177.584 -0.449 0.000 1.160 206 A CA 1.788 53.755 52.037 -0.116 0.000 0.653 206 A CB -0.636 18.347 19.000 -0.029 0.000 0.801 206 A HN 0.505 nan 8.150 nan 0.000 0.455 207 R N -0.487 119.572 120.500 -0.735 0.000 2.075 207 R HA 0.090 4.430 4.340 -0.000 0.000 0.226 207 R C 2.182 178.085 176.300 -0.662 0.000 1.114 207 R CA 1.275 56.686 56.100 -1.148 0.000 0.972 207 R CB -0.420 29.398 30.300 -0.804 0.000 0.869 207 R HN 0.361 nan 8.270 nan 0.000 0.437 208 A N 0.099 122.647 122.820 -0.453 0.000 2.070 208 A HA -0.055 4.264 4.320 -0.000 0.000 0.220 208 A C 2.068 179.416 177.584 -0.394 0.000 1.159 208 A CA 1.339 53.171 52.037 -0.342 0.000 0.656 208 A CB -0.304 18.601 19.000 -0.159 0.000 0.800 208 A HN 0.219 nan 8.150 nan 0.000 0.453 209 V N -0.379 119.376 119.914 -0.266 0.000 2.323 209 V HA -0.185 3.935 4.120 -0.000 0.000 0.244 209 V C 3.025 178.981 176.094 -0.230 0.000 1.041 209 V CA 1.759 63.932 62.300 -0.211 0.000 1.025 209 V CB -1.241 30.584 31.823 0.004 0.000 0.656 209 V HN 0.572 nan 8.190 nan 0.000 0.451 210 A N 0.677 123.363 122.820 -0.223 0.000 1.933 210 A HA -0.087 4.232 4.320 -0.000 0.000 0.218 210 A C 2.367 179.845 177.584 -0.178 0.000 1.175 210 A CA 2.004 53.962 52.037 -0.130 0.000 0.628 210 A CB -1.122 17.845 19.000 -0.056 0.000 0.814 210 A HN 0.535 nan 8.150 nan 0.000 0.444 211 G N -0.776 107.867 108.800 -0.260 0.000 2.403 211 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.216 211 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.216 211 G C 1.395 176.146 174.900 -0.248 0.000 1.154 211 G CA 1.095 46.058 45.100 -0.227 0.000 0.784 211 G HN 0.534 nan 8.290 nan 0.000 0.538 212 E N 0.868 120.850 120.200 -0.363 0.000 2.209 212 E HA 0.028 4.377 4.350 -0.000 0.000 0.196 212 E C 2.246 178.687 176.600 -0.265 0.000 0.993 212 E CA 1.241 57.385 56.400 -0.426 0.000 0.819 212 E CB -0.253 28.956 29.700 -0.818 0.000 0.745 212 E HN 0.327 nan 8.360 nan 0.000 0.477 213 A N -1.021 121.673 122.820 -0.209 0.000 2.387 213 A HA 0.500 4.820 4.320 -0.000 0.000 0.234 213 A C 1.136 178.652 177.584 -0.114 0.000 1.253 213 A CA 0.702 52.654 52.037 -0.141 0.000 0.894 213 A CB -0.471 18.457 19.000 -0.120 0.000 0.963 213 A HN 0.278 nan 8.150 nan 0.000 0.508 214 R N -1.126 119.303 120.500 -0.118 0.000 3.416 214 R HA -0.088 4.252 4.340 -0.000 0.000 0.263 214 R C 0.027 176.283 176.300 -0.075 0.000 1.053 214 R CA 1.192 57.237 56.100 -0.091 0.000 0.705 214 R CB -3.163 27.090 30.300 -0.078 0.000 1.124 214 R HN 1.289 nan 8.270 nan 0.000 0.444 215 V N -0.308 119.564 119.914 -0.070 0.000 2.960 215 V HA 0.816 4.936 4.120 -0.000 0.000 0.315 215 V C -2.099 173.987 176.094 -0.013 0.000 1.087 215 V CA -2.352 59.920 62.300 -0.046 0.000 0.982 215 V CB 2.483 34.277 31.823 -0.050 0.000 1.039 215 V HN 0.428 nan 8.190 nan 0.000 0.437 216 P HA 0.145 nan 4.420 nan 0.000 0.269 216 P C -1.439 175.931 177.300 0.117 0.000 1.215 216 P CA 0.244 63.349 63.100 0.010 0.000 0.780 216 P CB 0.204 31.872 31.700 -0.053 0.000 0.898 217 F N 3.190 123.102 119.950 -0.064 0.000 2.691 217 F HA 0.436 4.963 4.527 -0.000 0.000 0.371 217 F C -0.726 175.066 175.800 -0.013 0.000 1.159 217 F CA -0.800 57.178 58.000 -0.037 0.000 1.174 217 F CB -0.006 38.962 39.000 -0.055 0.000 1.419 217 F HN 0.088 nan 8.300 nan 0.000 0.514 218 I N 4.461 124.861 120.570 -0.283 0.000 2.416 218 I HA 0.245 4.415 4.170 -0.000 0.000 0.288 218 I C 0.593 176.462 176.117 -0.412 0.000 1.051 218 I CA -0.164 60.982 61.300 -0.257 0.000 1.375 218 I CB 1.118 39.036 38.000 -0.138 0.000 1.407 218 I HN 0.546 nan 8.210 nan 0.000 0.516 219 T N 2.971 117.356 114.554 -0.283 0.000 2.950 219 T HA 0.909 5.259 4.350 -0.000 0.000 0.288 219 T C -0.459 174.179 174.700 -0.104 0.000 1.035 219 T CA -0.770 61.219 62.100 -0.184 0.000 1.028 219 T CB 2.285 71.116 68.868 -0.062 0.000 1.109 219 T HN 0.792 nan 8.240 nan 0.000 0.514 220 A N 0.536 123.296 122.820 -0.100 0.000 2.601 220 A HA 0.751 5.071 4.320 -0.000 0.000 0.291 220 A C -0.663 176.758 177.584 -0.272 0.000 1.075 220 A CA -0.850 51.077 52.037 -0.183 0.000 0.671 220 A CB 1.424 20.341 19.000 -0.139 0.000 1.277 220 A HN 0.972 nan 8.150 nan 0.000 0.417 221 S N -0.166 115.266 115.700 -0.447 0.000 2.566 221 S HA 0.488 4.958 4.470 -0.000 0.000 0.324 221 S C 1.201 175.425 174.600 -0.626 0.000 1.081 221 S CA 0.206 58.168 58.200 -0.396 0.000 1.105 221 S CB 0.668 63.720 63.200 -0.246 0.000 0.981 221 S HN 1.770 nan 8.310 nan 0.000 0.464 222 G N 2.799 111.358 108.800 -0.402 0.000 2.527 222 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.219 222 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.219 222 G C 1.479 176.304 174.900 -0.124 0.000 1.117 222 G CA 0.987 45.964 45.100 -0.204 0.000 0.759 222 G HN 0.670 nan 8.290 nan 0.000 0.556 223 S N 0.097 115.696 115.700 -0.168 0.000 2.395 223 S HA -0.056 4.414 4.470 -0.000 0.000 0.225 223 S C 1.939 176.489 174.600 -0.083 0.000 1.027 223 S CA 1.399 59.547 58.200 -0.087 0.000 0.965 223 S CB -0.165 62.988 63.200 -0.077 0.000 0.812 223 S HN 0.347 nan 8.310 nan 0.000 0.482 224 D N 0.333 120.621 120.400 -0.186 0.000 2.219 224 D HA 0.050 4.690 4.640 -0.000 0.000 0.205 224 D C 1.413 177.727 176.300 0.024 0.000 0.970 224 D CA 0.862 54.787 54.000 -0.125 0.000 0.851 224 D CB -0.184 40.492 40.800 -0.207 0.000 0.943 224 D HN 0.512 nan 8.370 nan 0.000 0.488 225 F N -0.111 119.843 119.950 0.007 0.000 2.113 225 F HA -0.121 4.406 4.527 -0.000 0.000 0.297 225 F C 2.154 177.959 175.800 0.007 0.000 1.103 225 F CA 0.342 58.349 58.000 0.012 0.000 1.248 225 F CB 0.001 39.012 39.000 0.018 0.000 0.999 225 F HN -0.118 nan 8.300 nan 0.000 0.475 226 V N -0.281 119.753 119.914 0.199 0.000 3.052 226 V HA -0.085 4.035 4.120 -0.000 0.000 0.254 226 V C 2.381 178.515 176.094 0.067 0.000 1.100 226 V CA 1.509 63.872 62.300 0.106 0.000 1.112 226 V CB -1.057 30.811 31.823 0.075 0.000 0.738 226 V HN 0.403 nan 8.190 nan 0.000 0.469 227 E N 0.612 120.846 120.200 0.056 0.000 2.049 227 E HA -0.176 4.174 4.350 -0.000 0.000 0.198 227 E C 1.501 178.123 176.600 0.037 0.000 1.007 227 E CA 1.981 58.401 56.400 0.032 0.000 0.809 227 E CB -0.591 29.119 29.700 0.017 0.000 0.749 227 E HN 0.730 nan 8.360 nan 0.000 0.450 228 M N 0.313 119.945 119.600 0.052 0.000 2.146 228 M HA 0.628 5.108 4.480 -0.000 0.000 0.352 228 M C 0.822 177.149 176.300 0.045 0.000 1.343 228 M CA -0.288 55.040 55.300 0.046 0.000 1.115 228 M CB -1.577 31.056 32.600 0.055 0.000 1.657 228 M HN 0.972 nan 8.290 nan 0.000 0.471 229 F N 1.882 121.850 119.950 0.031 0.000 1.996 229 F HA 0.739 5.266 4.527 -0.000 0.000 0.237 229 F C 1.664 177.477 175.800 0.022 0.000 1.004 229 F CA -0.018 57.997 58.000 0.025 0.000 1.200 229 F CB -1.036 37.974 39.000 0.017 0.000 1.887 229 F HN 2.651 nan 8.300 nan 0.000 0.532 230 V N -1.750 118.172 119.914 0.014 0.000 3.775 230 V HA 0.097 4.217 4.120 -0.000 0.000 0.537 230 V C 1.423 177.521 176.094 0.007 0.000 0.682 230 V CA 0.895 63.201 62.300 0.010 0.000 2.100 230 V CB -1.615 30.215 31.823 0.012 0.000 2.498 230 V HN 2.622 nan 8.190 nan 0.000 0.519 231 G N -0.397 108.404 108.800 0.002 0.000 2.916 231 G HA2 0.339 4.298 3.960 -0.000 0.000 0.205 231 G HA3 0.339 4.298 3.960 -0.000 0.000 0.205 231 G C 1.099 175.996 174.900 -0.006 0.000 1.163 231 G CA 1.631 46.728 45.100 -0.005 0.000 0.821 231 G HN 1.846 nan 8.290 nan 0.000 0.515 232 V N 1.558 121.476 119.914 0.007 0.000 2.261 232 V HA -0.099 4.021 4.120 -0.000 0.000 0.246 232 V C 3.189 179.286 176.094 0.005 0.000 1.047 232 V CA 1.913 64.222 62.300 0.015 0.000 1.015 232 V CB -1.294 30.551 31.823 0.037 0.000 0.642 232 V HN 0.394 nan 8.190 nan 0.000 0.446 233 G N 0.220 109.030 108.800 0.016 0.000 2.759 233 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.224 233 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.224 233 G C 1.685 176.513 174.900 -0.120 0.000 1.173 233 G CA 2.187 47.287 45.100 0.000 0.000 0.770 233 G HN 0.717 nan 8.290 nan 0.000 0.626 234 A N 0.733 123.492 122.820 -0.102 0.000 1.855 234 A HA 0.423 4.743 4.320 -0.000 0.000 0.213 234 A C 2.907 180.412 177.584 -0.132 0.000 1.195 234 A CA 2.246 54.200 52.037 -0.138 0.000 0.610 234 A CB -1.010 17.935 19.000 -0.091 0.000 0.837 234 A HN 1.237 nan 8.150 nan 0.000 0.444 235 A N -0.043 122.733 122.820 -0.074 0.000 2.009 235 A HA -0.274 4.046 4.320 -0.000 0.000 0.222 235 A C 2.242 179.800 177.584 -0.044 0.000 1.175 235 A CA 2.012 54.023 52.037 -0.044 0.000 0.651 235 A CB -0.503 18.487 19.000 -0.016 0.000 0.815 235 A HN 0.593 nan 8.150 nan 0.000 0.459 236 R N -1.235 119.220 120.500 -0.074 0.000 2.055 236 R HA -0.003 4.337 4.340 -0.000 0.000 0.226 236 R C 2.075 178.266 176.300 -0.181 0.000 1.135 236 R CA 1.234 57.307 56.100 -0.045 0.000 0.959 236 R CB -0.583 29.767 30.300 0.083 0.000 0.854 236 R HN 0.360 nan 8.270 nan 0.000 0.431 237 V N 1.381 120.979 119.914 -0.527 0.000 2.380 237 V HA -0.296 3.824 4.120 -0.000 0.000 0.251 237 V C 2.446 178.549 176.094 0.014 0.000 1.063 237 V CA 1.836 63.861 62.300 -0.458 0.000 1.055 237 V CB -0.579 30.955 31.823 -0.482 0.000 0.657 237 V HN 0.313 nan 8.190 nan 0.000 0.455 238 R N -0.239 120.236 120.500 -0.042 0.000 2.081 238 R HA -0.181 4.158 4.340 -0.000 0.000 0.235 238 R C 2.076 178.438 176.300 0.105 0.000 1.131 238 R CA 1.998 58.113 56.100 0.025 0.000 0.960 238 R CB -0.264 30.023 30.300 -0.022 0.000 0.856 238 R HN 0.516 nan 8.270 nan 0.000 0.436 239 D N 0.546 120.990 120.400 0.073 0.000 2.084 239 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 239 D C 1.821 178.188 176.300 0.112 0.000 0.985 239 D CA 0.822 54.872 54.000 0.084 0.000 0.826 239 D CB -0.390 40.451 40.800 0.068 0.000 0.978 239 D HN 0.104 nan 8.370 nan 0.000 0.456 240 L N 0.002 121.302 121.223 0.128 0.000 2.103 240 L HA -0.230 4.110 4.340 -0.000 0.000 0.215 240 L C 1.672 178.482 176.870 -0.101 0.000 1.080 240 L CA 1.727 56.592 54.840 0.042 0.000 0.764 240 L CB -0.630 41.479 42.059 0.084 0.000 0.890 240 L HN -0.022 nan 8.230 nan 0.000 0.435 241 F N -0.706 119.295 119.950 0.085 0.000 2.754 241 F HA 0.201 4.728 4.527 -0.000 0.000 0.297 241 F C 2.475 178.321 175.800 0.076 0.000 1.122 241 F CA 0.779 58.849 58.000 0.116 0.000 1.400 241 F CB -0.967 38.136 39.000 0.172 0.000 1.117 241 F HN 0.216 nan 8.300 nan 0.000 0.587 242 E N -0.100 120.210 120.200 0.183 0.000 2.076 242 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 242 E C 2.078 178.690 176.600 0.020 0.000 0.979 242 E CA 1.717 58.173 56.400 0.093 0.000 0.807 242 E CB -1.278 28.461 29.700 0.066 0.000 0.761 242 E HN 0.278 nan 8.360 nan 0.000 0.454 243 T N -0.115 114.444 114.554 0.008 0.000 2.995 243 T HA 0.241 4.591 4.350 -0.000 0.000 0.269 243 T C 2.203 176.858 174.700 -0.075 0.000 1.091 243 T CA 0.933 63.004 62.100 -0.048 0.000 1.128 243 T CB -0.078 68.802 68.868 0.019 0.000 0.891 243 T HN 0.531 nan 8.240 nan 0.000 0.492 244 A N 1.538 124.342 122.820 -0.026 0.000 1.903 244 A HA 0.185 4.505 4.320 -0.000 0.000 0.213 244 A C 2.540 180.117 177.584 -0.012 0.000 1.185 244 A CA 1.654 53.679 52.037 -0.020 0.000 0.628 244 A CB -0.853 18.099 19.000 -0.079 0.000 0.830 244 A HN 0.482 nan 8.150 nan 0.000 0.446 245 K N -0.493 119.921 120.400 0.023 0.000 2.209 245 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 245 K C 2.277 178.842 176.600 -0.057 0.000 1.048 245 K CA 2.074 58.373 56.287 0.019 0.000 0.940 245 K CB -1.422 31.119 32.500 0.068 0.000 0.729 245 K HN 0.698 nan 8.250 nan 0.000 0.451 246 R N 0.555 120.956 120.500 -0.164 0.000 2.193 246 R HA -0.020 4.320 4.340 -0.000 0.000 0.213 246 R C 1.712 177.810 176.300 -0.336 0.000 1.055 246 R CA 1.381 57.306 56.100 -0.292 0.000 0.995 246 R CB -0.710 29.322 30.300 -0.448 0.000 0.893 246 R HN 0.823 nan 8.270 nan 0.000 0.459 247 H N -1.025 118.037 119.070 -0.013 0.000 2.674 247 H HA 0.513 5.069 4.556 -0.000 0.000 0.274 247 H C 0.244 175.549 175.328 -0.038 0.000 1.121 247 H CA -0.314 55.719 56.048 -0.024 0.000 1.132 247 H CB -0.107 29.639 29.762 -0.026 0.000 1.606 247 H HN 0.572 nan 8.280 nan 0.000 0.558 248 A N 2.598 125.437 122.820 0.032 0.000 2.477 248 A HA 0.349 4.669 4.320 -0.000 0.000 0.246 248 A C -1.897 175.669 177.584 -0.031 0.000 1.078 248 A CA -0.879 51.148 52.037 -0.017 0.000 0.770 248 A CB 0.046 19.022 19.000 -0.040 0.000 1.011 248 A HN 0.029 nan 8.150 nan 0.000 0.494 249 P HA 0.437 nan 4.420 nan 0.000 0.272 249 P C -0.617 176.652 177.300 -0.053 0.000 1.223 249 P CA -0.046 62.992 63.100 -0.105 0.000 0.784 249 P CB 0.385 31.977 31.700 -0.181 0.000 0.923 250 C N 0.506 119.779 119.300 -0.046 0.000 3.268 250 C HA 0.462 4.922 4.460 -0.000 0.000 0.374 250 C C -1.015 173.978 174.990 0.006 0.000 1.126 250 C CA -1.016 58.000 59.018 -0.004 0.000 1.162 250 C CB -0.223 27.531 27.740 0.022 0.000 1.503 250 C HN 0.474 nan 8.230 nan 0.000 0.538 251 I N 2.504 123.116 120.570 0.070 0.000 2.325 251 I HA 0.448 4.618 4.170 -0.000 0.000 0.291 251 I C -0.139 175.967 176.117 -0.018 0.000 1.019 251 I CA -0.302 61.065 61.300 0.111 0.000 1.302 251 I CB 1.547 39.745 38.000 0.329 0.000 1.401 251 I HN 0.584 nan 8.210 nan 0.000 0.485 252 V N 7.708 127.602 119.914 -0.033 0.000 2.333 252 V HA 0.212 4.332 4.120 -0.000 0.000 0.274 252 V C -0.422 175.670 176.094 -0.003 0.000 1.028 252 V CA -0.490 61.737 62.300 -0.122 0.000 0.851 252 V CB 1.134 32.833 31.823 -0.207 0.000 1.000 252 V HN 0.397 nan 8.190 nan 0.000 0.456 253 F N 6.687 126.458 119.950 -0.298 0.000 2.334 253 F HA 0.554 5.081 4.527 -0.000 0.000 0.367 253 F C 0.022 175.783 175.800 -0.065 0.000 1.115 253 F CA -1.025 56.887 58.000 -0.146 0.000 1.116 253 F CB 0.737 39.579 39.000 -0.264 0.000 1.230 253 F HN 0.266 nan 8.300 nan 0.000 0.484 254 I N 5.301 125.622 120.570 -0.416 0.000 2.281 254 I HA 0.079 4.249 4.170 -0.000 0.000 0.293 254 I C 0.124 175.866 176.117 -0.624 0.000 1.085 254 I CA -0.256 60.849 61.300 -0.325 0.000 1.257 254 I CB 0.177 38.156 38.000 -0.034 0.000 1.430 254 I HN 0.529 nan 8.210 nan 0.000 0.489 255 D N 5.240 125.350 120.400 -0.483 0.000 2.339 255 D HA 0.074 4.714 4.640 -0.000 0.000 0.245 255 D C 0.320 176.498 176.300 -0.203 0.000 1.115 255 D CA 0.229 54.031 54.000 -0.329 0.000 0.917 255 D CB 0.720 41.496 40.800 -0.039 0.000 1.192 255 D HN 0.501 nan 8.370 nan 0.000 0.428 256 E N 1.072 121.198 120.200 -0.124 0.000 2.269 256 E HA -0.259 4.091 4.350 -0.000 0.000 0.223 256 E C 0.879 177.419 176.600 -0.099 0.000 1.244 256 E CA 0.004 56.354 56.400 -0.084 0.000 0.713 256 E CB -1.087 28.575 29.700 -0.063 0.000 1.178 256 E HN 0.534 nan 8.360 nan 0.000 0.370 257 I N -0.004 120.487 120.570 -0.133 0.000 2.850 257 I HA -0.228 3.942 4.170 -0.000 0.000 0.266 257 I C 1.517 177.577 176.117 -0.096 0.000 1.257 257 I CA 1.121 62.346 61.300 -0.125 0.000 1.465 257 I CB 0.102 37.976 38.000 -0.210 0.000 1.091 257 I HN 0.185 nan 8.210 nan 0.000 0.467 258 D N 1.308 121.660 120.400 -0.079 0.000 2.182 258 D HA -0.162 4.478 4.640 -0.000 0.000 0.201 258 D C 2.241 178.519 176.300 -0.038 0.000 0.986 258 D CA 1.396 55.362 54.000 -0.057 0.000 0.847 258 D CB -0.038 40.737 40.800 -0.041 0.000 0.942 258 D HN 0.497 nan 8.370 nan 0.000 0.467 259 A N 0.191 122.993 122.820 -0.031 0.000 1.969 259 A HA -0.103 4.216 4.320 -0.000 0.000 0.218 259 A C 2.408 179.995 177.584 0.006 0.000 1.169 259 A CA 1.117 53.147 52.037 -0.011 0.000 0.635 259 A CB -0.319 18.674 19.000 -0.012 0.000 0.810 259 A HN 0.169 nan 8.150 nan 0.000 0.445 260 V N -1.060 118.859 119.914 0.008 0.000 2.331 260 V HA 0.065 4.185 4.120 -0.000 0.000 0.242 260 V C 2.140 178.231 176.094 -0.006 0.000 1.034 260 V CA 1.559 63.878 62.300 0.031 0.000 1.027 260 V CB -0.890 30.975 31.823 0.070 0.000 0.667 260 V HN 0.552 nan 8.190 nan 0.000 0.457 261 G N -0.026 108.749 108.800 -0.040 0.000 3.959 261 G HA2 0.355 4.315 3.960 -0.000 0.000 0.298 261 G HA3 0.355 4.315 3.960 -0.000 0.000 0.298 261 G C 0.622 175.493 174.900 -0.048 0.000 1.211 261 G CA 0.166 45.234 45.100 -0.054 0.000 1.001 261 G HN 0.496 nan 8.290 nan 0.000 0.561 262 R N 0.644 121.124 120.500 -0.033 0.000 3.688 262 R HA 0.645 4.985 4.340 -0.000 0.000 0.194 262 R C 1.059 177.346 176.300 -0.021 0.000 1.677 262 R CA 0.589 56.672 56.100 -0.028 0.000 1.351 262 R CB -1.736 28.551 30.300 -0.021 0.000 1.338 262 R HN 0.964 nan 8.270 nan 0.000 0.731 273 D N -0.210 120.189 120.400 -0.002 0.000 2.305 273 D HA 0.310 4.949 4.640 -0.000 0.000 0.206 273 D C 1.904 178.203 176.300 -0.003 0.000 0.974 273 D CA 2.086 56.084 54.000 -0.004 0.000 0.871 273 D CB -0.776 40.021 40.800 -0.005 0.000 0.947 273 D HN 0.935 nan 8.370 nan 0.000 0.516 274 E N 1.204 121.405 120.200 0.002 0.000 2.130 274 E HA -0.289 4.061 4.350 -0.000 0.000 0.196 274 E C 2.167 178.773 176.600 0.010 0.000 0.998 274 E CA 1.540 57.945 56.400 0.007 0.000 0.806 274 E CB -0.802 28.906 29.700 0.014 0.000 0.738 274 E HN 0.763 nan 8.360 nan 0.000 0.459 275 R N -0.575 119.931 120.500 0.010 0.000 2.055 275 R HA 0.047 4.387 4.340 -0.000 0.000 0.228 275 R C 2.900 179.199 176.300 -0.000 0.000 1.143 275 R CA 1.592 57.700 56.100 0.013 0.000 0.945 275 R CB -0.786 29.520 30.300 0.010 0.000 0.841 275 R HN 0.534 nan 8.270 nan 0.000 0.429 276 E N 1.537 121.732 120.200 -0.007 0.000 2.108 276 E HA -0.348 4.002 4.350 -0.000 0.000 0.203 276 E C 2.212 178.798 176.600 -0.023 0.000 1.022 276 E CA 2.517 58.908 56.400 -0.015 0.000 0.823 276 E CB -1.364 28.328 29.700 -0.015 0.000 0.744 276 E HN 0.668 nan 8.360 nan 0.000 0.456 277 Q N -0.395 119.392 119.800 -0.022 0.000 2.124 277 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 277 Q C 2.582 178.552 176.000 -0.049 0.000 0.977 277 Q CA 2.299 58.082 55.803 -0.034 0.000 0.850 277 Q CB -1.250 27.472 28.738 -0.027 0.000 0.901 277 Q HN 0.702 nan 8.270 nan 0.000 0.429 278 T N 0.671 115.202 114.554 -0.038 0.000 2.857 278 T HA 0.023 4.372 4.350 -0.000 0.000 0.266 278 T C 1.968 176.635 174.700 -0.054 0.000 1.048 278 T CA 1.050 63.114 62.100 -0.060 0.000 1.139 278 T CB -0.239 68.626 68.868 -0.005 0.000 0.874 278 T HN 0.490 nan 8.240 nan 0.000 0.455 279 L N 1.273 122.480 121.223 -0.027 0.000 2.005 279 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 279 L C 2.385 179.228 176.870 -0.046 0.000 1.072 279 L CA 1.411 56.237 54.840 -0.024 0.000 0.744 279 L CB -0.408 41.640 42.059 -0.019 0.000 0.895 279 L HN 0.144 nan 8.230 nan 0.000 0.433 280 N N -0.092 118.576 118.700 -0.052 0.000 2.061 280 N HA -0.296 4.444 4.740 -0.000 0.000 0.193 280 N C 1.878 177.329 175.510 -0.097 0.000 1.030 280 N CA 1.770 54.781 53.050 -0.065 0.000 0.856 280 N CB -0.311 38.141 38.487 -0.057 0.000 1.023 280 N HN 0.408 nan 8.380 nan 0.000 0.424 281 Q N 0.859 120.592 119.800 -0.111 0.000 2.170 281 Q HA -0.031 4.309 4.340 -0.000 0.000 0.203 281 Q C 1.914 177.784 176.000 -0.217 0.000 0.976 281 Q CA 0.806 56.516 55.803 -0.155 0.000 0.858 281 Q CB -0.427 28.218 28.738 -0.154 0.000 0.907 281 Q HN 0.262 nan 8.270 nan 0.000 0.433 282 L N -0.652 120.470 121.223 -0.168 0.000 2.131 282 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 282 L C 1.474 178.215 176.870 -0.215 0.000 1.092 282 L CA 1.303 56.035 54.840 -0.179 0.000 0.759 282 L CB -0.391 41.671 42.059 0.004 0.000 0.903 282 L HN 0.274 nan 8.230 nan 0.000 0.435 283 L N -1.678 119.454 121.223 -0.152 0.000 2.131 283 L HA -0.047 4.292 4.340 -0.000 0.000 0.206 283 L C 2.519 179.252 176.870 -0.229 0.000 1.087 283 L CA 1.097 55.852 54.840 -0.143 0.000 0.767 283 L CB -1.429 40.580 42.059 -0.082 0.000 0.917 283 L HN 0.067 nan 8.230 nan 0.000 0.441 284 V N -0.480 119.293 119.914 -0.236 0.000 2.427 284 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 284 V C 2.540 178.406 176.094 -0.381 0.000 1.051 284 V CA 1.180 63.331 62.300 -0.248 0.000 1.048 284 V CB -0.424 31.285 31.823 -0.189 0.000 0.666 284 V HN 0.388 nan 8.190 nan 0.000 0.456 285 E N -0.057 119.823 120.200 -0.533 0.000 2.047 285 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 285 E C 2.208 178.031 176.600 -1.296 0.000 0.987 285 E CA 1.379 57.295 56.400 -0.806 0.000 0.799 285 E CB -0.311 28.668 29.700 -1.202 0.000 0.752 285 E HN 0.558 nan 8.360 nan 0.000 0.449 286 M N 0.829 119.734 119.600 -1.159 0.000 2.132 286 M HA -0.109 4.370 4.480 -0.000 0.000 0.263 286 M C 1.342 177.167 176.300 -0.791 0.000 1.065 286 M CA 1.123 55.657 55.300 -1.276 0.000 1.122 286 M CB -0.133 32.233 32.600 -0.389 0.000 1.365 286 M HN -0.125 nan 8.290 nan 0.000 0.411 287 D N 0.022 120.150 120.400 -0.453 0.000 2.378 287 D HA -0.003 4.636 4.640 -0.000 0.000 0.227 287 D C 1.374 177.540 176.300 -0.225 0.000 1.012 287 D CA 0.753 54.608 54.000 -0.241 0.000 0.905 287 D CB -0.088 40.615 40.800 -0.162 0.000 0.895 287 D HN 0.442 nan 8.370 nan 0.000 0.532 288 G N -0.172 108.409 108.800 -0.365 0.000 3.774 288 G HA2 0.110 4.070 3.960 -0.000 0.000 0.287 288 G HA3 0.110 4.070 3.960 -0.000 0.000 0.287 288 G C -0.183 174.666 174.900 -0.085 0.000 1.030 288 G CA -0.395 44.580 45.100 -0.208 0.000 0.824 288 G HN -0.076 nan 8.290 nan 0.000 0.518 289 F N 2.064 122.010 119.950 -0.007 0.000 2.445 289 F HA 0.350 4.877 4.527 -0.000 0.000 0.359 289 F C 0.889 176.711 175.800 0.036 0.000 1.101 289 F CA -1.326 56.693 58.000 0.033 0.000 1.177 289 F CB 0.715 39.753 39.000 0.063 0.000 1.110 289 F HN 0.121 nan 8.300 nan 0.000 0.522 290 E N 3.149 123.491 120.200 0.237 0.000 2.318 290 E HA 0.169 4.519 4.350 -0.000 0.000 0.265 290 E C 0.862 177.503 176.600 0.068 0.000 1.069 290 E CA -0.673 55.790 56.400 0.105 0.000 0.893 290 E CB 1.206 30.944 29.700 0.065 0.000 1.076 290 E HN 0.522 nan 8.360 nan 0.000 0.414 291 K N 1.294 121.653 120.400 -0.067 0.000 2.074 291 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 291 K C 1.274 177.859 176.600 -0.025 0.000 1.048 291 K CA 1.886 58.029 56.287 -0.241 0.000 0.926 291 K CB -0.099 32.094 32.500 -0.511 0.000 0.713 291 K HN 0.566 nan 8.250 nan 0.000 0.444 292 D N 0.134 120.526 120.400 -0.015 0.000 2.310 292 D HA -0.084 4.556 4.640 -0.000 0.000 0.212 292 D C 0.161 176.470 176.300 0.015 0.000 0.965 292 D CA 0.756 54.759 54.000 0.006 0.000 0.879 292 D CB -0.230 40.570 40.800 0.000 0.000 0.921 292 D HN 0.001 nan 8.370 nan 0.000 0.510 293 T N 1.268 115.845 114.554 0.038 0.000 3.151 293 T HA 0.433 4.782 4.350 -0.000 0.000 0.332 293 T C 0.231 174.921 174.700 -0.018 0.000 1.245 293 T CA -0.535 61.576 62.100 0.018 0.000 1.019 293 T CB 1.005 69.920 68.868 0.077 0.000 1.109 293 T HN 0.137 nan 8.240 nan 0.000 0.621 294 A N 4.736 127.525 122.820 -0.052 0.000 3.091 294 A HA 0.469 4.789 4.320 -0.000 0.000 0.264 294 A C 0.304 177.820 177.584 -0.113 0.000 1.673 294 A CA -0.483 51.507 52.037 -0.077 0.000 1.362 294 A CB -0.730 18.097 19.000 -0.288 0.000 1.137 294 A HN 0.840 nan 8.150 nan 0.000 0.617 295 I N 1.369 121.795 120.570 -0.239 0.000 2.321 295 I HA 0.234 4.404 4.170 -0.000 0.000 0.291 295 I C -0.535 175.437 176.117 -0.241 0.000 0.998 295 I CA -0.612 60.510 61.300 -0.296 0.000 1.227 295 I CB 1.931 39.635 38.000 -0.492 0.000 1.368 295 I HN 0.067 nan 8.210 nan 0.000 0.466 296 V N 7.725 127.606 119.914 -0.055 0.000 2.277 296 V HA 0.171 4.291 4.120 -0.000 0.000 0.269 296 V C 0.252 176.360 176.094 0.023 0.000 1.036 296 V CA -0.649 61.652 62.300 0.002 0.000 0.821 296 V CB 1.250 33.122 31.823 0.081 0.000 1.052 296 V HN 0.410 nan 8.190 nan 0.000 0.462 297 V N 6.911 126.832 119.914 0.012 0.000 2.479 297 V HA 0.261 4.380 4.120 -0.000 0.000 0.281 297 V C 0.335 176.456 176.094 0.045 0.000 1.031 297 V CA 0.393 62.733 62.300 0.066 0.000 1.038 297 V CB 0.655 32.573 31.823 0.157 0.000 0.981 297 V HN 0.753 nan 8.190 nan 0.000 0.478 298 M N 4.484 124.233 119.600 0.249 0.000 2.383 298 M HA 0.787 5.267 4.480 -0.000 0.000 0.325 298 M C -0.254 176.301 176.300 0.425 0.000 1.092 298 M CA -0.315 55.230 55.300 0.409 0.000 0.961 298 M CB 2.219 35.128 32.600 0.515 0.000 1.672 298 M HN 0.728 nan 8.290 nan 0.000 0.438 299 A N 1.852 124.932 122.820 0.433 0.000 2.556 299 A HA 1.005 5.325 4.320 -0.000 0.000 0.294 299 A C -1.672 176.019 177.584 0.179 0.000 1.091 299 A CA -0.637 51.435 52.037 0.059 0.000 0.704 299 A CB 1.680 20.676 19.000 -0.006 0.000 1.300 299 A HN 0.886 nan 8.150 nan 0.000 0.406 300 A N -0.276 122.589 122.820 0.076 0.000 2.430 300 A HA 1.013 5.332 4.320 -0.000 0.000 0.300 300 A C -0.181 177.433 177.584 0.050 0.000 1.124 300 A CA -0.053 52.077 52.037 0.155 0.000 0.766 300 A CB 1.783 20.957 19.000 0.290 0.000 1.328 300 A HN 2.164 nan 8.150 nan 0.000 0.424 301 T N -1.183 113.405 114.554 0.056 0.000 2.648 301 T HA 0.368 4.718 4.350 -0.000 0.000 0.300 301 T C -0.971 173.746 174.700 0.029 0.000 1.751 301 T CA 0.182 62.294 62.100 0.020 0.000 0.959 301 T CB 1.049 69.906 68.868 -0.019 0.000 1.888 301 T HN 0.900 nan 8.240 nan 0.000 0.480 302 N N -0.963 117.747 118.700 0.015 0.000 2.142 302 N HA 0.337 5.077 4.740 -0.000 0.000 0.233 302 N C -0.210 175.305 175.510 0.008 0.000 1.335 302 N CA 0.555 53.615 53.050 0.017 0.000 0.837 302 N CB 0.707 39.204 38.487 0.017 0.000 1.238 302 N HN 0.730 nan 8.380 nan 0.000 0.501 303 R N 0.952 121.452 120.500 0.000 0.000 2.638 303 R HA 0.376 4.716 4.340 -0.000 0.000 0.261 303 R C -2.374 173.920 176.300 -0.011 0.000 1.515 303 R CA -0.849 55.248 56.100 -0.004 0.000 1.623 303 R CB -0.401 29.894 30.300 -0.008 0.000 1.347 303 R HN 0.140 nan 8.270 nan 0.000 0.705 304 P HA -0.159 nan 4.420 nan 0.000 0.239 304 P C -0.131 177.165 177.300 -0.007 0.000 1.184 304 P CA 1.574 64.669 63.100 -0.008 0.000 0.760 304 P CB 0.303 32.008 31.700 0.008 0.000 0.884 305 D N -0.077 120.320 120.400 -0.004 0.000 2.240 305 D HA -0.095 4.545 4.640 -0.000 0.000 0.206 305 D C 1.781 178.076 176.300 -0.008 0.000 0.963 305 D CA 0.110 54.108 54.000 -0.003 0.000 0.863 305 D CB -0.939 39.861 40.800 0.000 0.000 0.973 305 D HN 0.109 nan 8.370 nan 0.000 0.501 306 I N -0.159 120.404 120.570 -0.012 0.000 3.812 306 I HA 0.259 4.428 4.170 -0.000 0.000 0.320 306 I C -0.447 175.656 176.117 -0.022 0.000 1.276 306 I CA -0.148 61.143 61.300 -0.014 0.000 1.164 306 I CB -0.724 37.268 38.000 -0.013 0.000 1.009 306 I HN -0.047 nan 8.210 nan 0.000 0.431 307 L N 2.500 123.707 121.223 -0.028 0.000 2.292 307 L HA 0.339 4.679 4.340 -0.000 0.000 0.284 307 L C 0.368 177.217 176.870 -0.035 0.000 1.065 307 L CA 0.015 54.829 54.840 -0.043 0.000 0.806 307 L CB 0.537 42.558 42.059 -0.063 0.000 1.175 307 L HN 0.117 nan 8.230 nan 0.000 0.431 308 D N 6.606 126.984 120.400 -0.037 0.000 2.570 308 D HA -0.067 4.573 4.640 -0.000 0.000 0.243 308 D C -1.613 174.675 176.300 -0.020 0.000 1.171 308 D CA -0.676 53.308 54.000 -0.026 0.000 0.879 308 D CB 1.332 42.115 40.800 -0.028 0.000 1.143 308 D HN 0.396 nan 8.370 nan 0.000 0.511 309 P HA -0.185 nan 4.420 nan 0.000 0.219 309 P C 0.887 178.193 177.300 0.009 0.000 1.144 309 P CA 1.448 64.549 63.100 0.002 0.000 0.806 309 P CB 0.210 31.912 31.700 0.002 0.000 0.771 310 A N -0.428 122.394 122.820 0.004 0.000 1.845 310 A HA -0.193 4.127 4.320 -0.000 0.000 0.215 310 A C 2.160 179.765 177.584 0.034 0.000 1.195 310 A CA 1.490 53.533 52.037 0.010 0.000 0.616 310 A CB -1.595 17.404 19.000 -0.002 0.000 0.832 310 A HN 0.123 nan 8.150 nan 0.000 0.443 311 L N -0.671 120.569 121.223 0.028 0.000 2.129 311 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 311 L C 2.325 179.289 176.870 0.155 0.000 1.087 311 L CA 1.091 55.977 54.840 0.077 0.000 0.757 311 L CB -0.416 41.602 42.059 -0.069 0.000 0.896 311 L HN 0.399 nan 8.230 nan 0.000 0.434 312 L N -0.633 120.642 121.223 0.087 0.000 2.446 312 L HA -0.004 4.335 4.340 -0.000 0.000 0.219 312 L C 1.767 178.693 176.870 0.092 0.000 1.116 312 L CA -0.339 54.566 54.840 0.108 0.000 0.844 312 L CB -0.629 41.466 42.059 0.060 0.000 0.970 312 L HN 0.191 nan 8.230 nan 0.000 0.457 313 R N 1.444 121.985 120.500 0.068 0.000 2.756 313 R HA 0.176 4.516 4.340 -0.000 0.000 0.264 313 R C -2.424 173.908 176.300 0.053 0.000 1.026 313 R CA -1.277 54.852 56.100 0.048 0.000 1.121 313 R CB -1.822 28.496 30.300 0.031 0.000 0.999 313 R HN -0.067 nan 8.270 nan 0.000 0.449 314 P HA 0.130 nan 4.420 nan 0.000 0.262 314 P C 0.931 178.247 177.300 0.025 0.000 1.182 314 P CA 1.883 65.002 63.100 0.031 0.000 0.761 314 P CB 0.936 32.649 31.700 0.022 0.000 0.795 315 G N 2.131 110.945 108.800 0.023 0.000 2.238 315 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 315 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 315 G C 0.676 175.585 174.900 0.015 0.000 0.996 315 G CA -0.036 45.073 45.100 0.016 0.000 0.632 315 G HN 0.491 nan 8.290 nan 0.000 0.503 316 R N -0.658 119.867 120.500 0.040 0.000 2.188 316 R HA 0.713 5.053 4.340 -0.000 0.000 0.118 316 R C 0.139 176.453 176.300 0.023 0.000 1.695 316 R CA -0.108 56.036 56.100 0.074 0.000 1.482 316 R CB -0.751 29.665 30.300 0.192 0.000 1.232 316 R HN 0.063 nan 8.270 nan 0.000 0.459 317 F N 2.618 122.599 119.950 0.052 0.000 2.660 317 F HA 0.176 4.703 4.527 -0.000 0.000 0.342 317 F C -0.163 175.663 175.800 0.042 0.000 1.195 317 F CA -0.883 57.152 58.000 0.058 0.000 1.300 317 F CB -0.458 38.577 39.000 0.057 0.000 1.616 317 F HN 0.348 nan 8.300 nan 0.000 0.592 318 D N -0.226 120.246 120.400 0.120 0.000 2.870 318 D HA 0.186 4.825 4.640 -0.000 0.000 0.241 318 D C 0.346 176.686 176.300 0.067 0.000 1.234 318 D CA -0.285 53.766 54.000 0.085 0.000 0.844 318 D CB 0.153 40.982 40.800 0.049 0.000 1.051 318 D HN 0.071 nan 8.370 nan 0.000 0.469 319 R N 0.702 121.259 120.500 0.095 0.000 2.772 319 R HA 0.213 4.552 4.340 -0.000 0.000 0.288 319 R C -1.757 174.610 176.300 0.111 0.000 1.365 319 R CA -0.294 55.853 56.100 0.077 0.000 1.023 319 R CB 0.440 30.767 30.300 0.045 0.000 1.261 319 R HN 0.106 nan 8.270 nan 0.000 0.422 320 Q N 4.447 124.303 119.800 0.095 0.000 2.282 320 Q HA 0.562 4.901 4.340 -0.000 0.000 0.260 320 Q C -0.292 175.754 176.000 0.077 0.000 0.964 320 Q CA -0.743 55.119 55.803 0.098 0.000 0.880 320 Q CB 2.643 31.430 28.738 0.081 0.000 1.286 320 Q HN 0.501 nan 8.270 nan 0.000 0.445 321 I N 1.318 121.938 120.570 0.083 0.000 2.509 321 I HA 0.494 4.663 4.170 -0.000 0.000 0.293 321 I C -0.537 175.614 176.117 0.058 0.000 1.020 321 I CA -1.005 60.332 61.300 0.062 0.000 1.088 321 I CB 1.968 40.006 38.000 0.064 0.000 1.267 321 I HN 0.601 nan 8.210 nan 0.000 0.430 322 A N 7.611 130.455 122.820 0.040 0.000 2.269 322 A HA 0.611 4.931 4.320 -0.000 0.000 0.302 322 A C -0.394 177.208 177.584 0.030 0.000 1.266 322 A CA -0.324 51.734 52.037 0.036 0.000 0.894 322 A CB 0.099 19.116 19.000 0.028 0.000 1.147 322 A HN 0.511 nan 8.150 nan 0.000 0.537 323 I N 3.906 124.499 120.570 0.039 0.000 2.442 323 I HA 0.196 4.366 4.170 -0.000 0.000 0.279 323 I C -0.683 175.456 176.117 0.036 0.000 1.081 323 I CA -0.584 60.737 61.300 0.036 0.000 1.197 323 I CB -0.118 37.913 38.000 0.051 0.000 1.394 323 I HN 0.608 nan 8.210 nan 0.000 0.488 324 D N 3.287 123.703 120.400 0.028 0.000 2.423 324 D HA 0.512 5.151 4.640 -0.000 0.000 0.255 324 D C 0.614 176.934 176.300 0.034 0.000 1.174 324 D CA -0.570 53.447 54.000 0.029 0.000 1.008 324 D CB 0.779 41.593 40.800 0.024 0.000 1.101 324 D HN 0.489 nan 8.370 nan 0.000 0.516 325 A N 0.781 123.623 122.820 0.037 0.000 2.498 325 A HA 0.342 4.662 4.320 -0.000 0.000 0.239 325 A C -1.854 175.756 177.584 0.045 0.000 1.068 325 A CA -0.903 51.162 52.037 0.047 0.000 0.766 325 A CB -0.624 18.409 19.000 0.055 0.000 1.003 325 A HN 0.507 nan 8.150 nan 0.000 0.497 326 P HA 0.084 nan 4.420 nan 0.000 0.267 326 P C -0.738 176.584 177.300 0.036 0.000 1.200 326 P CA -0.099 63.025 63.100 0.040 0.000 0.772 326 P CB 0.520 32.248 31.700 0.047 0.000 0.855 327 D N 1.207 121.621 120.400 0.022 0.000 2.411 327 D HA -0.044 4.596 4.640 -0.000 0.000 0.251 327 D C 1.476 177.783 176.300 0.012 0.000 1.201 327 D CA -0.782 53.228 54.000 0.017 0.000 0.996 327 D CB 0.056 40.862 40.800 0.010 0.000 1.101 327 D HN 0.129 nan 8.370 nan 0.000 0.504 328 V N 1.038 120.956 119.914 0.006 0.000 2.252 328 V HA -0.401 3.719 4.120 -0.000 0.000 0.255 328 V C 2.648 178.739 176.094 -0.005 0.000 1.071 328 V CA 4.389 66.687 62.300 -0.004 0.000 1.050 328 V CB -1.142 30.677 31.823 -0.007 0.000 0.654 328 V HN 0.841 nan 8.190 nan 0.000 0.448 329 K N -0.489 119.910 120.400 -0.003 0.000 2.026 329 K HA -0.030 4.290 4.320 -0.000 0.000 0.208 329 K C 2.300 178.900 176.600 0.000 0.000 1.048 329 K CA 1.961 58.246 56.287 -0.003 0.000 0.929 329 K CB -1.979 30.518 32.500 -0.004 0.000 0.713 329 K HN 0.850 nan 8.250 nan 0.000 0.439 330 G N 1.056 109.859 108.800 0.005 0.000 2.491 330 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.218 330 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.218 330 G C 2.009 176.920 174.900 0.018 0.000 1.180 330 G CA 1.106 46.213 45.100 0.011 0.000 0.774 330 G HN 0.604 nan 8.290 nan 0.000 0.562 331 R N 0.179 120.691 120.500 0.020 0.000 2.105 331 R HA -0.075 4.265 4.340 -0.000 0.000 0.239 331 R C 2.488 178.795 176.300 0.011 0.000 1.135 331 R CA 1.328 57.442 56.100 0.024 0.000 0.967 331 R CB -0.357 29.949 30.300 0.009 0.000 0.861 331 R HN 0.571 nan 8.270 nan 0.000 0.442 332 E N 0.660 120.859 120.200 -0.001 0.000 2.058 332 E HA -0.290 4.060 4.350 -0.000 0.000 0.194 332 E C 2.456 179.056 176.600 0.000 0.000 0.997 332 E CA 1.876 58.272 56.400 -0.005 0.000 0.801 332 E CB 0.040 29.735 29.700 -0.009 0.000 0.746 332 E HN 0.447 nan 8.360 nan 0.000 0.450 333 Q N 0.877 120.677 119.800 0.001 0.000 2.050 333 Q HA -0.159 4.180 4.340 -0.000 0.000 0.202 333 Q C 2.105 178.101 176.000 -0.006 0.000 0.980 333 Q CA 1.874 57.674 55.803 -0.004 0.000 0.840 333 Q CB -0.956 27.780 28.738 -0.004 0.000 0.898 333 Q HN 0.486 nan 8.270 nan 0.000 0.424 334 I N 0.101 120.679 120.570 0.013 0.000 2.163 334 I HA -0.269 3.900 4.170 -0.000 0.000 0.243 334 I C 2.601 178.760 176.117 0.070 0.000 1.085 334 I CA 1.421 62.742 61.300 0.035 0.000 1.347 334 I CB -0.314 37.738 38.000 0.088 0.000 1.044 334 I HN 0.310 nan 8.210 nan 0.000 0.408 335 L N 0.216 121.479 121.223 0.067 0.000 2.083 335 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 335 L C 2.817 179.717 176.870 0.051 0.000 1.083 335 L CA 1.398 56.281 54.840 0.072 0.000 0.752 335 L CB -0.435 41.641 42.059 0.027 0.000 0.899 335 L HN 0.203 nan 8.230 nan 0.000 0.433 336 R N -0.225 120.284 120.500 0.016 0.000 2.073 336 R HA -0.074 4.265 4.340 -0.000 0.000 0.229 336 R C 2.253 178.545 176.300 -0.013 0.000 1.120 336 R CA 1.116 57.218 56.100 0.002 0.000 0.967 336 R CB -0.261 30.034 30.300 -0.008 0.000 0.862 336 R HN 0.310 nan 8.270 nan 0.000 0.436 337 I N 0.068 120.606 120.570 -0.053 0.000 2.226 337 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 337 I C 2.117 178.152 176.117 -0.138 0.000 1.100 337 I CA 1.303 62.527 61.300 -0.126 0.000 1.374 337 I CB -0.385 37.480 38.000 -0.225 0.000 1.057 337 I HN 0.257 nan 8.210 nan 0.000 0.413 338 H N 0.363 119.432 119.070 -0.002 0.000 2.470 338 H HA 0.143 4.699 4.556 -0.000 0.000 0.289 338 H C 2.264 177.590 175.328 -0.002 0.000 1.033 338 H CA 1.147 57.194 56.048 -0.003 0.000 1.331 338 H CB 0.086 29.847 29.762 -0.000 0.000 1.414 338 H HN 0.316 nan 8.280 nan 0.000 0.545 339 A N 1.022 123.905 122.820 0.105 0.000 2.066 339 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 339 A C 2.395 180.000 177.584 0.035 0.000 1.157 339 A CA 0.490 52.563 52.037 0.059 0.000 0.670 339 A CB -0.227 18.795 19.000 0.037 0.000 0.804 339 A HN 0.237 nan 8.150 nan 0.000 0.453 340 R N -0.806 119.709 120.500 0.025 0.000 2.115 340 R HA -0.093 4.246 4.340 -0.000 0.000 0.230 340 R C 1.989 178.299 176.300 0.017 0.000 1.111 340 R CA 1.105 57.213 56.100 0.013 0.000 0.976 340 R CB -0.340 29.960 30.300 -0.001 0.000 0.870 340 R HN 0.498 nan 8.270 nan 0.000 0.445 341 G N 0.444 109.261 108.800 0.028 0.000 2.985 341 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.209 341 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.209 341 G C 0.172 175.089 174.900 0.027 0.000 1.165 341 G CA -0.141 44.975 45.100 0.027 0.000 0.776 341 G HN 0.065 nan 8.290 nan 0.000 0.541 342 K N 0.535 120.952 120.400 0.029 0.000 2.378 342 K HA 0.477 4.797 4.320 -0.000 0.000 0.252 342 K C -2.755 173.854 176.600 0.016 0.000 0.931 342 K CA -2.024 54.277 56.287 0.022 0.000 0.794 342 K CB 2.611 35.128 32.500 0.028 0.000 1.181 342 K HN -0.158 nan 8.250 nan 0.000 0.425 343 P HA 0.197 nan 4.420 nan 0.000 0.272 343 P C -1.162 176.142 177.300 0.007 0.000 1.223 343 P CA -0.152 62.953 63.100 0.007 0.000 0.784 343 P CB 0.567 32.270 31.700 0.005 0.000 0.923 344 L N 0.467 121.693 121.223 0.005 0.000 2.506 344 L HA 0.651 4.991 4.340 -0.000 0.000 0.257 344 L C -0.316 176.555 176.870 0.001 0.000 0.964 344 L CA -1.213 53.629 54.840 0.003 0.000 0.836 344 L CB 2.055 44.116 42.059 0.004 0.000 1.384 344 L HN 0.290 nan 8.230 nan 0.000 0.410 345 A N 0.477 123.297 122.820 -0.000 0.000 2.286 345 A HA 0.597 4.916 4.320 -0.000 0.000 0.286 345 A C 0.924 178.507 177.584 -0.002 0.000 1.097 345 A CA 0.461 52.497 52.037 -0.001 0.000 0.821 345 A CB 0.887 19.887 19.000 -0.002 0.000 1.076 345 A HN 0.951 nan 8.150 nan 0.000 0.490 346 E N 0.709 120.908 120.200 -0.002 0.000 2.267 346 E HA -0.233 4.116 4.350 -0.000 0.000 0.197 346 E C 1.276 177.873 176.600 -0.004 0.000 0.998 346 E CA 1.716 58.114 56.400 -0.003 0.000 0.830 346 E CB -0.784 28.915 29.700 -0.003 0.000 0.751 346 E HN 0.864 nan 8.360 nan 0.000 0.491 347 D N -0.079 120.318 120.400 -0.005 0.000 2.264 347 D HA -0.071 4.569 4.640 -0.000 0.000 0.208 347 D C 0.682 176.977 176.300 -0.008 0.000 0.966 347 D CA 0.699 54.695 54.000 -0.006 0.000 0.864 347 D CB -0.494 40.303 40.800 -0.005 0.000 0.933 347 D HN 0.300 nan 8.370 nan 0.000 0.499 348 V N 1.966 121.875 119.914 -0.007 0.000 2.446 348 V HA 0.020 4.140 4.120 -0.000 0.000 0.276 348 V C 0.025 176.112 176.094 -0.011 0.000 1.030 348 V CA -0.065 62.230 62.300 -0.010 0.000 1.033 348 V CB 0.730 32.549 31.823 -0.007 0.000 0.993 348 V HN 0.092 nan 8.190 nan 0.000 0.477 349 D N 5.032 125.422 120.400 -0.016 0.000 2.454 349 D HA 0.262 4.902 4.640 -0.000 0.000 0.225 349 D C 0.632 176.918 176.300 -0.023 0.000 1.081 349 D CA -0.513 53.477 54.000 -0.017 0.000 0.864 349 D CB 1.430 42.220 40.800 -0.018 0.000 1.040 349 D HN 0.209 nan 8.370 nan 0.000 0.517 350 L N 3.832 125.043 121.223 -0.019 0.000 1.989 350 L HA -0.113 4.226 4.340 -0.000 0.000 0.211 350 L C 2.488 179.341 176.870 -0.028 0.000 1.071 350 L CA 2.123 56.950 54.840 -0.022 0.000 0.749 350 L CB -1.162 40.890 42.059 -0.013 0.000 0.890 350 L HN 0.579 nan 8.230 nan 0.000 0.431 351 A N -0.745 122.061 122.820 -0.023 0.000 1.915 351 A HA -0.292 4.027 4.320 -0.000 0.000 0.220 351 A C 2.302 179.867 177.584 -0.032 0.000 1.198 351 A CA 2.398 54.421 52.037 -0.024 0.000 0.647 351 A CB -1.090 17.899 19.000 -0.018 0.000 0.825 351 A HN 0.410 nan 8.150 nan 0.000 0.456 352 L N -0.680 120.523 121.223 -0.033 0.000 1.994 352 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 352 L C 2.313 179.147 176.870 -0.060 0.000 1.071 352 L CA 2.065 56.882 54.840 -0.040 0.000 0.745 352 L CB -0.545 41.493 42.059 -0.033 0.000 0.892 352 L HN 0.443 nan 8.230 nan 0.000 0.431 353 L N -0.703 120.480 121.223 -0.066 0.000 2.079 353 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 353 L C 2.473 179.262 176.870 -0.134 0.000 1.081 353 L CA 1.488 56.267 54.840 -0.102 0.000 0.752 353 L CB -0.428 41.581 42.059 -0.085 0.000 0.896 353 L HN 0.464 nan 8.230 nan 0.000 0.433 354 A N -0.048 122.717 122.820 -0.091 0.000 1.898 354 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 354 A C 2.506 180.040 177.584 -0.084 0.000 1.181 354 A CA 2.019 54.005 52.037 -0.084 0.000 0.620 354 A CB -0.682 18.291 19.000 -0.045 0.000 0.819 354 A HN 0.403 nan 8.150 nan 0.000 0.442 355 K N -0.863 119.498 120.400 -0.066 0.000 2.288 355 K HA 0.092 4.412 4.320 -0.000 0.000 0.201 355 K C 2.065 178.625 176.600 -0.068 0.000 1.048 355 K CA 1.653 57.909 56.287 -0.052 0.000 0.956 355 K CB -1.150 31.328 32.500 -0.036 0.000 0.746 355 K HN 0.702 nan 8.250 nan 0.000 0.461 356 R N 1.229 121.668 120.500 -0.102 0.000 2.359 356 R HA 0.124 4.464 4.340 -0.000 0.000 0.231 356 R C 1.491 177.665 176.300 -0.209 0.000 0.913 356 R CA 0.993 57.023 56.100 -0.117 0.000 1.075 356 R CB -0.946 29.291 30.300 -0.105 0.000 1.087 356 R HN 0.613 nan 8.270 nan 0.000 0.515 357 T N -1.524 112.861 114.554 -0.281 0.000 3.393 357 T HA 0.348 4.698 4.350 -0.000 0.000 0.255 357 T C -2.990 171.626 174.700 -0.140 0.000 1.008 357 T CA -1.904 59.865 62.100 -0.552 0.000 1.053 357 T CB 0.913 69.173 68.868 -1.013 0.000 1.120 357 T HN 0.077 nan 8.240 nan 0.000 0.538 358 P HA 0.395 nan 4.420 nan 0.000 0.271 358 P C 1.219 178.644 177.300 0.209 0.000 1.233 358 P CA 1.034 64.190 63.100 0.092 0.000 0.764 358 P CB 0.487 32.220 31.700 0.055 0.000 0.825 359 G N 2.584 111.505 108.800 0.202 0.000 2.278 359 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.210 359 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.210 359 G C -0.031 174.991 174.900 0.203 0.000 1.000 359 G CA -0.666 44.540 45.100 0.177 0.000 0.635 359 G HN 0.344 nan 8.290 nan 0.000 0.495 360 F N 1.776 121.731 119.950 0.008 0.000 2.538 360 F HA 0.562 5.089 4.527 -0.000 0.000 0.371 360 F C 1.244 177.051 175.800 0.012 0.000 1.087 360 F CA 0.173 58.178 58.000 0.007 0.000 1.250 360 F CB 0.435 39.439 39.000 0.006 0.000 1.110 360 F HN 0.402 nan 8.300 nan 0.000 0.570 361 V N 3.216 123.195 119.914 0.108 0.000 3.262 361 V HA 0.569 4.689 4.120 -0.000 0.000 0.313 361 V C 1.292 177.444 176.094 0.097 0.000 1.070 361 V CA -0.023 62.325 62.300 0.079 0.000 1.049 361 V CB 0.412 32.251 31.823 0.027 0.000 1.157 361 V HN 0.772 nan 8.190 nan 0.000 0.454 362 G N 0.744 109.593 108.800 0.081 0.000 2.476 362 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.218 362 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.218 362 G C 1.486 176.428 174.900 0.070 0.000 1.164 362 G CA 1.843 46.998 45.100 0.091 0.000 0.768 362 G HN 1.680 nan 8.290 nan 0.000 0.560 363 A N 0.028 122.866 122.820 0.031 0.000 2.168 363 A HA 0.088 4.408 4.320 -0.000 0.000 0.215 363 A C 1.965 179.540 177.584 -0.015 0.000 1.152 363 A CA 1.661 53.691 52.037 -0.011 0.000 0.716 363 A CB -0.123 18.866 19.000 -0.018 0.000 0.794 363 A HN 0.313 nan 8.150 nan 0.000 0.465 364 D N 0.013 120.427 120.400 0.024 0.000 2.162 364 D HA -0.002 4.638 4.640 -0.000 0.000 0.205 364 D C 1.820 178.230 176.300 0.183 0.000 0.964 364 D CA 0.770 54.794 54.000 0.040 0.000 0.847 364 D CB -0.115 40.651 40.800 -0.057 0.000 0.988 364 D HN 0.435 nan 8.370 nan 0.000 0.480 365 L N 0.978 122.327 121.223 0.210 0.000 2.362 365 L HA -0.086 4.253 4.340 -0.000 0.000 0.219 365 L C 2.280 179.176 176.870 0.043 0.000 1.134 365 L CA 0.716 55.657 54.840 0.168 0.000 0.807 365 L CB -0.167 41.974 42.059 0.138 0.000 0.927 365 L HN -0.005 nan 8.230 nan 0.000 0.447 366 E N 0.285 120.450 120.200 -0.058 0.000 2.016 366 E HA -0.178 4.171 4.350 -0.000 0.000 0.190 366 E C 1.819 178.349 176.600 -0.117 0.000 0.985 366 E CA 1.050 57.301 56.400 -0.248 0.000 0.802 366 E CB 0.113 29.592 29.700 -0.367 0.000 0.762 366 E HN 0.403 nan 8.360 nan 0.000 0.448 367 N N 1.011 119.678 118.700 -0.055 0.000 2.011 367 N HA -0.223 4.517 4.740 -0.000 0.000 0.199 367 N C 1.865 177.380 175.510 0.009 0.000 1.047 367 N CA 1.081 54.118 53.050 -0.022 0.000 0.863 367 N CB -0.461 38.022 38.487 -0.006 0.000 1.056 367 N HN 0.065 nan 8.380 nan 0.000 0.427 368 L N 0.288 121.549 121.223 0.062 0.000 2.082 368 L HA -0.307 4.033 4.340 -0.000 0.000 0.223 368 L C 1.958 178.844 176.870 0.028 0.000 1.086 368 L CA 1.471 56.356 54.840 0.075 0.000 0.793 368 L CB -0.290 41.838 42.059 0.115 0.000 0.896 368 L HN 0.286 nan 8.230 nan 0.000 0.441 369 L N -1.100 120.129 121.223 0.009 0.000 2.007 369 L HA -0.206 4.134 4.340 -0.000 0.000 0.205 369 L C 2.172 179.037 176.870 -0.008 0.000 1.073 369 L CA 1.612 56.452 54.840 0.000 0.000 0.744 369 L CB -0.593 41.467 42.059 0.001 0.000 0.898 369 L HN 0.299 nan 8.230 nan 0.000 0.435 370 N N -0.155 118.528 118.700 -0.028 0.000 2.149 370 N HA -0.236 4.504 4.740 -0.000 0.000 0.188 370 N C 1.722 177.224 175.510 -0.013 0.000 1.019 370 N CA 1.265 54.298 53.050 -0.027 0.000 0.857 370 N CB -0.077 38.381 38.487 -0.048 0.000 0.997 370 N HN 0.317 nan 8.380 nan 0.000 0.426 371 E N -0.101 120.094 120.200 -0.007 0.000 2.072 371 E HA 0.012 4.361 4.350 -0.000 0.000 0.190 371 E C 1.855 178.457 176.600 0.004 0.000 0.982 371 E CA 0.819 57.219 56.400 0.000 0.000 0.803 371 E CB -0.049 29.655 29.700 0.008 0.000 0.755 371 E HN 0.393 nan 8.360 nan 0.000 0.453 372 A N 0.962 123.786 122.820 0.007 0.000 1.972 372 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 372 A C 2.287 179.874 177.584 0.004 0.000 1.169 372 A CA 1.595 53.636 52.037 0.007 0.000 0.635 372 A CB -0.587 18.418 19.000 0.007 0.000 0.810 372 A HN 0.375 nan 8.150 nan 0.000 0.446 373 A N -0.053 122.768 122.820 0.002 0.000 1.877 373 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 373 A C 2.149 179.734 177.584 0.001 0.000 1.186 373 A CA 1.469 53.506 52.037 0.001 0.000 0.620 373 A CB -0.588 18.413 19.000 0.001 0.000 0.822 373 A HN 0.471 nan 8.150 nan 0.000 0.443 374 L N -0.506 120.717 121.223 -0.000 0.000 2.046 374 L HA -0.203 4.136 4.340 -0.000 0.000 0.208 374 L C 3.147 180.018 176.870 0.001 0.000 1.077 374 L CA 1.274 56.114 54.840 -0.000 0.000 0.747 374 L CB -0.952 41.106 42.059 -0.002 0.000 0.896 374 L HN 0.461 nan 8.230 nan 0.000 0.432 375 L N -0.641 120.583 121.223 0.002 0.000 2.127 375 L HA -0.101 4.239 4.340 -0.000 0.000 0.211 375 L C 2.704 179.576 176.870 0.002 0.000 1.089 375 L CA 2.471 57.313 54.840 0.003 0.000 0.757 375 L CB -1.878 40.184 42.059 0.005 0.000 0.899 375 L HN 0.390 nan 8.230 nan 0.000 0.434 376 A N -1.127 121.694 122.820 0.002 0.000 1.903 376 A HA 0.351 4.671 4.320 -0.000 0.000 0.213 376 A C 2.731 180.316 177.584 0.001 0.000 1.185 376 A CA 1.460 53.498 52.037 0.002 0.000 0.628 376 A CB -0.864 18.137 19.000 0.002 0.000 0.830 376 A HN 1.289 nan 8.150 nan 0.000 0.446 377 A N -0.298 122.522 122.820 0.001 0.000 2.131 377 A HA 0.025 4.345 4.320 -0.000 0.000 0.220 377 A C 2.356 179.940 177.584 0.001 0.000 1.158 377 A CA 2.195 54.232 52.037 0.001 0.000 0.665 377 A CB -0.814 18.187 19.000 0.001 0.000 0.795 377 A HN 0.662 nan 8.150 nan 0.000 0.460 378 R N 0.547 121.048 120.500 0.001 0.000 2.073 378 R HA -0.011 4.329 4.340 -0.000 0.000 0.229 378 R C 1.420 177.720 176.300 0.001 0.000 1.120 378 R CA 1.434 57.534 56.100 0.001 0.000 0.967 378 R CB -1.090 29.211 30.300 0.001 0.000 0.862 378 R HN 0.747 nan 8.270 nan 0.000 0.436 379 E N 0.123 120.324 120.200 0.001 0.000 2.303 379 E HA 0.265 4.615 4.350 -0.000 0.000 0.211 379 E C 0.587 177.187 176.600 0.001 0.000 1.223 379 E CA -0.019 56.382 56.400 0.001 0.000 1.344 379 E CB -0.008 29.692 29.700 0.001 0.000 1.299 379 E HN 0.661 nan 8.360 nan 0.000 0.441 380 G N 2.230 111.031 108.800 0.001 0.000 2.244 380 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.274 380 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.274 380 G C 0.460 175.361 174.900 0.001 0.000 1.002 380 G CA 0.855 45.955 45.100 0.001 0.000 0.740 380 G HN 0.310 nan 8.290 nan 0.000 0.516 381 R N -0.724 119.776 120.500 0.001 0.000 2.543 381 R HA 0.637 4.977 4.340 -0.000 0.000 0.268 381 R C 1.737 178.038 176.300 0.001 0.000 1.067 381 R CA -0.081 56.019 56.100 0.001 0.000 1.142 381 R CB 0.382 30.683 30.300 0.001 0.000 1.110 381 R HN 0.323 nan 8.270 nan 0.000 0.549 382 R N 0.441 120.942 120.500 0.001 0.000 2.164 382 R HA 0.275 4.614 4.340 -0.000 0.000 0.198 382 R C -0.076 176.226 176.300 0.002 0.000 1.028 382 R CA 0.370 56.471 56.100 0.001 0.000 1.083 382 R CB -0.037 30.264 30.300 0.001 0.000 1.026 382 R HN 0.250 nan 8.270 nan 0.000 0.514 383 K N 0.811 121.212 120.400 0.002 0.000 2.139 383 K HA 0.443 4.763 4.320 -0.000 0.000 0.243 383 K C -0.507 176.094 176.600 0.002 0.000 0.983 383 K CA -0.737 55.551 56.287 0.002 0.000 0.890 383 K CB 1.659 34.160 32.500 0.001 0.000 1.090 383 K HN -0.087 nan 8.250 nan 0.000 0.445 384 I N 2.430 123.002 120.570 0.002 0.000 2.312 384 I HA 0.066 4.236 4.170 -0.000 0.000 0.291 384 I C 0.402 176.519 176.117 0.000 0.000 1.031 384 I CA -0.267 61.034 61.300 0.002 0.000 1.293 384 I CB 0.956 38.958 38.000 0.003 0.000 1.403 384 I HN 0.684 nan 8.210 nan 0.000 0.484 385 T N 2.311 116.864 114.554 -0.001 0.000 2.929 385 T HA 0.258 4.608 4.350 -0.000 0.000 0.284 385 T C 0.754 175.451 174.700 -0.004 0.000 1.014 385 T CA -0.872 61.227 62.100 -0.002 0.000 1.051 385 T CB 1.800 70.667 68.868 -0.002 0.000 1.028 385 T HN 0.518 nan 8.240 nan 0.000 0.485 386 M N 1.372 120.968 119.600 -0.006 0.000 2.426 386 M HA 0.003 4.483 4.480 -0.000 0.000 0.261 386 M C 2.274 178.569 176.300 -0.008 0.000 1.068 386 M CA 2.020 57.315 55.300 -0.010 0.000 1.066 386 M CB -1.198 31.395 32.600 -0.011 0.000 1.399 386 M HN 0.916 nan 8.290 nan 0.000 0.449 387 K N -0.474 119.923 120.400 -0.004 0.000 2.044 387 K HA -0.078 4.241 4.320 -0.000 0.000 0.204 387 K C 1.645 178.245 176.600 0.000 0.000 1.049 387 K CA 1.768 58.053 56.287 -0.002 0.000 0.945 387 K CB -1.321 31.179 32.500 -0.001 0.000 0.724 387 K HN 0.555 nan 8.250 nan 0.000 0.440 388 D N 0.788 121.188 120.400 0.001 0.000 2.144 388 D HA -0.071 4.569 4.640 -0.000 0.000 0.200 388 D C 1.948 178.251 176.300 0.005 0.000 0.978 388 D CA 1.072 55.074 54.000 0.003 0.000 0.833 388 D CB -0.040 40.762 40.800 0.003 0.000 0.961 388 D HN 0.374 nan 8.370 nan 0.000 0.470 389 L N 0.865 122.089 121.223 0.001 0.000 2.191 389 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 389 L C 2.864 179.736 176.870 0.003 0.000 1.103 389 L CA 1.546 56.386 54.840 0.000 0.000 0.769 389 L CB -0.646 41.406 42.059 -0.012 0.000 0.908 389 L HN 0.073 nan 8.230 nan 0.000 0.438 390 E N 0.557 120.758 120.200 0.002 0.000 2.107 390 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 390 E C 1.916 178.525 176.600 0.015 0.000 0.982 390 E CA 1.204 57.607 56.400 0.005 0.000 0.809 390 E CB -0.483 29.217 29.700 0.001 0.000 0.756 390 E HN 0.646 nan 8.360 nan 0.000 0.459 391 E N -0.079 120.129 120.200 0.013 0.000 2.208 391 E HA 0.129 4.479 4.350 -0.000 0.000 0.193 391 E C 1.755 178.368 176.600 0.022 0.000 0.988 391 E CA 0.429 56.838 56.400 0.015 0.000 0.828 391 E CB 0.058 29.765 29.700 0.010 0.000 0.763 391 E HN 0.463 nan 8.360 nan 0.000 0.478 392 A N 1.787 124.623 122.820 0.026 0.000 2.478 392 A HA 0.103 4.423 4.320 -0.000 0.000 0.239 392 A C 0.218 177.837 177.584 0.058 0.000 1.480 392 A CA -0.030 52.028 52.037 0.036 0.000 1.308 392 A CB -0.705 18.317 19.000 0.036 0.000 0.899 392 A HN 0.078 nan 8.150 nan 0.000 0.600 393 S N 0.000 115.731 115.700 0.051 0.000 2.498 393 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 393 S CA 0.000 58.221 58.200 0.035 0.000 1.107 393 S CB 0.000 63.215 63.200 0.026 0.000 0.593 393 S HN 0.000 nan 8.310 nan 0.000 0.517