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 2vst_1_A DATA FIRST_RESID 204 DATA SEQUENCE LNPESADLRA LAKHLYDSYI KSFPLTKAKA RAILTGKTTD KSPFVIYDMN DATA SEQUENCE SLMMGEDKIX XXXXXXXXXX XKEVAIRIFQ GCQFRSVEAV QEITEYAKSI DATA SEQUENCE PGFVNLDLND QVTLLKYGVH EIIYTMLASL MNKDGVLISE GQGFMTREFL DATA SEQUENCE KSLRKPFGDF MEPKFEFAVK FNALELDDSD LAIFIAVIIL SGDRPGLLNV DATA SEQUENCE KPIEDIQDNL LQALELQLKL NHPESSQLFA KLLQKMTDLR QIVTEHVQLL DATA SEQUENCE QVIKKTETDM SLHPLLQEIY KD 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 204 L HA 0.000 nan 4.340 nan 0.000 0.249 204 L C 0.000 176.867 176.870 -0.006 0.000 1.165 204 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 204 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 205 N N 0.756 119.453 118.700 -0.006 0.000 2.531 205 N HA 0.891 5.631 4.740 0.001 0.000 0.290 205 N C -2.329 173.180 175.510 -0.003 0.000 1.257 205 N CA -1.402 51.645 53.050 -0.004 0.000 0.863 205 N CB 1.550 40.034 38.487 -0.005 0.000 1.320 205 N HN 0.311 nan 8.380 nan 0.000 0.538 206 P HA -0.155 nan 4.420 nan 0.000 0.217 206 P C 0.760 178.060 177.300 -0.001 0.000 1.148 206 P CA 1.298 64.397 63.100 -0.001 0.000 0.828 206 P CB 0.242 31.942 31.700 -0.000 0.000 0.783 207 E N -0.642 119.556 120.200 -0.002 0.000 2.051 207 E HA -0.101 4.249 4.350 0.001 0.000 0.189 207 E C 2.072 178.670 176.600 -0.003 0.000 0.979 207 E CA 1.452 57.850 56.400 -0.002 0.000 0.803 207 E CB -0.752 28.946 29.700 -0.003 0.000 0.761 207 E HN 0.171 nan 8.360 nan 0.000 0.451 208 S N -0.061 115.635 115.700 -0.006 0.000 2.423 208 S HA -0.041 4.430 4.470 0.001 0.000 0.231 208 S C 2.151 176.749 174.600 -0.004 0.000 1.014 208 S CA 0.899 59.094 58.200 -0.009 0.000 0.965 208 S CB -0.249 62.943 63.200 -0.014 0.000 0.785 208 S HN 0.283 nan 8.310 nan 0.000 0.495 209 A N 2.115 124.935 122.820 -0.001 0.000 1.969 209 A HA -0.086 4.235 4.320 0.001 0.000 0.218 209 A C 1.993 179.582 177.584 0.009 0.000 1.169 209 A CA 1.503 53.542 52.037 0.004 0.000 0.635 209 A CB -0.668 18.334 19.000 0.004 0.000 0.810 209 A HN 0.495 nan 8.150 nan 0.000 0.445 210 D N 0.002 120.406 120.400 0.007 0.000 2.144 210 D HA -0.069 4.572 4.640 0.001 0.000 0.200 210 D C 1.956 178.266 176.300 0.016 0.000 0.978 210 D CA 0.883 54.889 54.000 0.009 0.000 0.833 210 D CB -0.154 40.649 40.800 0.005 0.000 0.961 210 D HN 0.464 nan 8.370 nan 0.000 0.470 211 L N 0.637 121.867 121.223 0.012 0.000 2.056 211 L HA -0.128 4.212 4.340 0.001 0.000 0.207 211 L C 2.518 179.403 176.870 0.026 0.000 1.078 211 L CA 0.838 55.687 54.840 0.016 0.000 0.749 211 L CB -0.249 41.810 42.059 -0.000 0.000 0.901 211 L HN -0.107 nan 8.230 nan 0.000 0.433 212 R N 0.334 120.846 120.500 0.020 0.000 2.096 212 R HA -0.069 4.271 4.340 0.001 0.000 0.235 212 R C 2.303 178.632 176.300 0.049 0.000 1.127 212 R CA 1.398 57.514 56.100 0.026 0.000 0.968 212 R CB -1.057 29.253 30.300 0.016 0.000 0.861 212 R HN 0.359 nan 8.270 nan 0.000 0.440 213 A N 1.249 124.096 122.820 0.046 0.000 1.877 213 A HA -0.138 4.182 4.320 0.001 0.000 0.216 213 A C 2.196 179.836 177.584 0.093 0.000 1.186 213 A CA 1.180 53.254 52.037 0.061 0.000 0.620 213 A CB -0.547 18.476 19.000 0.038 0.000 0.822 213 A HN 0.219 nan 8.150 nan 0.000 0.443 214 L N -0.214 121.057 121.223 0.080 0.000 2.046 214 L HA -0.053 4.287 4.340 0.001 0.000 0.208 214 L C 2.642 179.609 176.870 0.163 0.000 1.077 214 L CA 2.140 57.046 54.840 0.110 0.000 0.747 214 L CB -0.809 41.294 42.059 0.073 0.000 0.896 214 L HN 0.347 nan 8.230 nan 0.000 0.432 215 A N -0.754 122.140 122.820 0.124 0.000 1.902 215 A HA -0.232 4.088 4.320 0.001 0.000 0.217 215 A C 2.294 179.984 177.584 0.176 0.000 1.181 215 A CA 1.916 54.030 52.037 0.129 0.000 0.623 215 A CB -0.530 18.511 19.000 0.068 0.000 0.818 215 A HN 0.387 nan 8.150 nan 0.000 0.443 216 K N -0.916 119.583 120.400 0.165 0.000 2.057 216 K HA -0.140 4.180 4.320 0.001 0.000 0.207 216 K C 1.907 178.634 176.600 0.212 0.000 1.049 216 K CA 1.787 58.191 56.287 0.195 0.000 0.931 216 K CB -0.535 32.052 32.500 0.145 0.000 0.714 216 K HN 0.794 nan 8.250 nan 0.000 0.440 217 H N 0.081 119.223 119.070 0.120 0.000 2.270 217 H HA -0.008 4.550 4.556 0.002 0.000 0.299 217 H C 1.694 177.110 175.328 0.145 0.000 1.077 217 H CA 2.010 58.119 56.048 0.102 0.000 1.294 217 H CB -0.264 29.537 29.762 0.065 0.000 1.371 217 H HN 0.042 nan 8.280 nan 0.000 0.491 218 L N -0.704 120.605 121.223 0.143 0.000 2.013 218 L HA -0.242 4.099 4.340 0.001 0.000 0.212 218 L C 2.374 179.435 176.870 0.319 0.000 1.073 218 L CA 1.696 56.660 54.840 0.206 0.000 0.753 218 L CB -0.685 41.557 42.059 0.305 0.000 0.890 218 L HN 0.373 nan 8.230 nan 0.000 0.432 219 Y N 0.872 121.247 120.300 0.126 0.000 2.274 219 Y HA -0.289 4.258 4.550 -0.005 0.000 0.290 219 Y C 2.200 178.185 175.900 0.143 0.000 1.145 219 Y CA 1.726 59.887 58.100 0.102 0.000 1.203 219 Y CB -0.391 38.090 38.460 0.036 0.000 0.984 219 Y HN 0.276 nan 8.280 nan 0.000 0.533 220 D N -1.003 119.379 120.400 -0.028 0.000 2.117 220 D HA -0.152 4.489 4.640 0.001 0.000 0.198 220 D C 2.052 178.289 176.300 -0.104 0.000 0.982 220 D CA 1.836 55.753 54.000 -0.138 0.000 0.828 220 D CB -0.028 40.726 40.800 -0.078 0.000 0.967 220 D HN 0.337 nan 8.370 nan 0.000 0.464 221 S N -1.069 114.590 115.700 -0.070 0.000 2.428 221 S HA -0.115 4.355 4.470 0.001 0.000 0.230 221 S C 1.652 176.358 174.600 0.178 0.000 1.014 221 S CA 0.400 58.598 58.200 -0.003 0.000 0.957 221 S CB -0.533 62.618 63.200 -0.082 0.000 0.784 221 S HN 0.429 nan 8.310 nan 0.000 0.499 222 Y N 2.544 122.925 120.300 0.136 0.000 2.089 222 Y HA -0.096 4.453 4.550 -0.002 0.000 0.282 222 Y C 1.942 177.851 175.900 0.016 0.000 1.139 222 Y CA 1.320 59.468 58.100 0.080 0.000 1.123 222 Y CB -0.493 38.031 38.460 0.106 0.000 0.980 222 Y HN 0.111 nan 8.280 nan 0.000 0.493 223 I N 0.570 121.194 120.570 0.089 0.000 2.248 223 I HA -0.365 3.806 4.170 0.001 0.000 0.248 223 I C 2.104 178.154 176.117 -0.111 0.000 1.107 223 I CA 1.853 63.124 61.300 -0.048 0.000 1.373 223 I CB -0.431 37.473 38.000 -0.160 0.000 1.055 223 I HN 0.259 nan 8.210 nan 0.000 0.418 224 K N 0.008 120.335 120.400 -0.121 0.000 2.288 224 K HA -0.006 4.314 4.320 0.001 0.000 0.201 224 K C 1.997 178.470 176.600 -0.212 0.000 1.048 224 K CA 1.044 57.250 56.287 -0.135 0.000 0.956 224 K CB 0.008 32.443 32.500 -0.108 0.000 0.746 224 K HN 0.186 nan 8.250 nan 0.000 0.461 225 S N -0.030 115.459 115.700 -0.353 0.000 2.492 225 S HA 0.162 4.633 4.470 0.001 0.000 0.218 225 S C -0.177 173.928 174.600 -0.825 0.000 1.016 225 S CA 0.076 57.895 58.200 -0.635 0.000 0.916 225 S CB 0.266 62.921 63.200 -0.908 0.000 0.791 225 S HN 0.062 nan 8.310 nan 0.000 0.513 226 F N 1.396 121.165 119.950 -0.302 0.000 2.434 226 F HA 0.429 4.956 4.527 -0.001 0.000 0.355 226 F C -2.152 173.507 175.800 -0.234 0.000 1.115 226 F CA -2.442 55.362 58.000 -0.326 0.000 1.010 226 F CB 1.117 39.787 39.000 -0.550 0.000 1.234 226 F HN -0.116 nan 8.300 nan 0.000 0.439 227 P HA -0.139 nan 4.420 nan 0.000 0.218 227 P C 0.073 177.379 177.300 0.010 0.000 1.148 227 P CA 0.991 64.084 63.100 -0.012 0.000 0.822 227 P CB 0.405 32.097 31.700 -0.013 0.000 0.784 228 L N 0.638 121.872 121.223 0.018 0.000 2.335 228 L HA 0.302 4.642 4.340 0.001 0.000 0.268 228 L C 0.237 177.118 176.870 0.017 0.000 1.037 228 L CA -0.665 54.189 54.840 0.024 0.000 0.895 228 L CB -0.250 41.825 42.059 0.027 0.000 1.266 228 L HN -0.116 nan 8.230 nan 0.000 0.439 229 T N -0.205 114.380 114.554 0.053 0.000 2.788 229 T HA 0.165 4.516 4.350 0.001 0.000 0.287 229 T C 1.134 175.910 174.700 0.125 0.000 1.007 229 T CA -0.225 61.948 62.100 0.122 0.000 1.005 229 T CB 0.929 69.921 68.868 0.207 0.000 1.012 229 T HN 0.610 nan 8.240 nan 0.000 0.530 230 K N 0.396 120.899 120.400 0.171 0.000 2.097 230 K HA -0.084 4.237 4.320 0.001 0.000 0.206 230 K C 2.471 179.136 176.600 0.109 0.000 1.049 230 K CA 1.174 57.538 56.287 0.128 0.000 0.933 230 K CB -0.862 31.719 32.500 0.135 0.000 0.717 230 K HN 0.722 nan 8.250 nan 0.000 0.442 231 A N 1.727 124.621 122.820 0.124 0.000 1.892 231 A HA -0.261 4.060 4.320 0.001 0.000 0.218 231 A C 2.078 179.709 177.584 0.079 0.000 1.188 231 A CA 2.094 54.189 52.037 0.097 0.000 0.631 231 A CB -0.593 18.475 19.000 0.113 0.000 0.822 231 A HN 0.419 nan 8.150 nan 0.000 0.447 232 K N -0.558 119.891 120.400 0.082 0.000 2.026 232 K HA -0.067 4.253 4.320 0.001 0.000 0.208 232 K C 2.192 178.829 176.600 0.063 0.000 1.048 232 K CA 1.239 57.565 56.287 0.065 0.000 0.929 232 K CB -0.358 32.179 32.500 0.062 0.000 0.713 232 K HN 0.371 nan 8.250 nan 0.000 0.439 233 A N 1.527 124.390 122.820 0.072 0.000 1.883 233 A HA -0.170 4.151 4.320 0.001 0.000 0.217 233 A C 1.998 179.623 177.584 0.069 0.000 1.186 233 A CA 1.448 53.531 52.037 0.076 0.000 0.624 233 A CB -0.453 18.597 19.000 0.083 0.000 0.822 233 A HN 0.236 nan 8.150 nan 0.000 0.444 234 R N -0.127 120.411 120.500 0.063 0.000 2.148 234 R HA 0.076 4.416 4.340 0.001 0.000 0.227 234 R C 2.197 178.517 176.300 0.033 0.000 1.103 234 R CA 1.244 57.374 56.100 0.049 0.000 0.983 234 R CB -1.527 28.800 30.300 0.046 0.000 0.874 234 R HN 0.533 nan 8.270 nan 0.000 0.451 235 A N 0.867 123.708 122.820 0.036 0.000 1.929 235 A HA -0.010 4.311 4.320 0.001 0.000 0.216 235 A C 2.242 179.834 177.584 0.015 0.000 1.176 235 A CA 0.855 52.907 52.037 0.024 0.000 0.628 235 A CB -0.337 18.680 19.000 0.029 0.000 0.816 235 A HN 0.178 nan 8.150 nan 0.000 0.444 236 I N -0.434 120.149 120.570 0.023 0.000 2.286 236 I HA -0.191 3.980 4.170 0.001 0.000 0.245 236 I C 2.175 178.279 176.117 -0.022 0.000 1.104 236 I CA 0.918 62.226 61.300 0.012 0.000 1.397 236 I CB -0.277 37.746 38.000 0.038 0.000 1.072 236 I HN 0.243 nan 8.210 nan 0.000 0.417 237 L N 0.335 121.550 121.223 -0.014 0.000 2.201 237 L HA -0.113 4.227 4.340 0.001 0.000 0.212 237 L C 1.881 178.706 176.870 -0.075 0.000 1.105 237 L CA 1.375 56.177 54.840 -0.063 0.000 0.775 237 L CB -0.672 41.388 42.059 0.002 0.000 0.913 237 L HN 0.406 nan 8.230 nan 0.000 0.440 238 T N -3.607 110.925 114.554 -0.037 0.000 3.264 238 T HA 0.368 4.718 4.350 0.001 0.000 0.257 238 T C 1.288 175.966 174.700 -0.036 0.000 0.976 238 T CA 0.167 62.246 62.100 -0.035 0.000 0.908 238 T CB 0.410 69.270 68.868 -0.014 0.000 1.082 238 T HN 0.413 nan 8.240 nan 0.000 0.567 239 G N 2.170 110.941 108.800 -0.048 0.000 2.205 239 G HA2 -0.355 3.606 3.960 0.001 0.000 0.269 239 G HA3 -0.355 3.606 3.960 0.001 0.000 0.269 239 G C 0.555 175.442 174.900 -0.022 0.000 0.977 239 G CA 0.462 45.539 45.100 -0.039 0.000 0.652 239 G HN 0.614 nan 8.290 nan 0.000 0.539 240 K N 1.269 121.661 120.400 -0.014 0.000 3.120 240 K HA 0.258 4.579 4.320 0.001 0.000 0.275 240 K C 1.184 177.782 176.600 -0.002 0.000 0.914 240 K CA 0.846 57.130 56.287 -0.005 0.000 1.125 240 K CB -0.274 32.227 32.500 0.002 0.000 1.053 240 K HN 0.651 nan 8.250 nan 0.000 0.450 241 T N -5.079 109.471 114.554 -0.006 0.000 2.716 241 T HA 0.383 4.734 4.350 0.001 0.000 0.286 241 T C 0.500 175.199 174.700 -0.002 0.000 1.052 241 T CA -0.278 61.821 62.100 -0.002 0.000 1.024 241 T CB 2.191 71.058 68.868 -0.001 0.000 1.349 241 T HN -0.041 nan 8.240 nan 0.000 0.525 242 T N -1.684 112.872 114.554 0.003 0.000 3.426 242 T HA 0.073 4.424 4.350 0.001 0.000 0.276 242 T C 0.275 174.982 174.700 0.011 0.000 0.846 242 T CA 1.000 63.103 62.100 0.005 0.000 0.870 242 T CB -0.580 68.290 68.868 0.004 0.000 1.198 242 T HN 0.815 nan 8.240 nan 0.000 0.681 243 D N 1.408 121.816 120.400 0.013 0.000 2.392 243 D HA 0.099 4.740 4.640 0.001 0.000 0.206 243 D C 1.036 177.349 176.300 0.022 0.000 1.046 243 D CA 0.030 54.040 54.000 0.017 0.000 0.865 243 D CB 0.109 40.918 40.800 0.015 0.000 0.969 243 D HN 0.575 nan 8.370 nan 0.000 0.509 244 K N 0.694 121.107 120.400 0.022 0.000 2.646 244 K HA 0.301 4.622 4.320 0.001 0.000 0.206 244 K C -0.070 176.547 176.600 0.029 0.000 1.069 244 K CA -0.454 55.850 56.287 0.028 0.000 1.067 244 K CB 0.910 33.426 32.500 0.027 0.000 0.807 244 K HN -0.214 nan 8.250 nan 0.000 0.482 245 S N 4.242 119.958 115.700 0.026 0.000 2.510 245 S HA 0.196 4.667 4.470 0.001 0.000 0.279 245 S C -1.722 172.910 174.600 0.054 0.000 1.284 245 S CA -0.795 57.417 58.200 0.021 0.000 1.059 245 S CB 0.406 63.615 63.200 0.015 0.000 0.901 245 S HN 0.308 nan 8.310 nan 0.000 0.491 246 P HA 0.361 nan 4.420 nan 0.000 0.282 246 P C -0.953 176.444 177.300 0.161 0.000 1.259 246 P CA -0.672 62.501 63.100 0.122 0.000 0.826 246 P CB 0.588 32.363 31.700 0.125 0.000 1.064 247 F N 1.760 121.759 119.950 0.083 0.000 2.420 247 F HA 0.270 4.797 4.527 -0.000 0.000 0.352 247 F C -0.379 175.506 175.800 0.142 0.000 1.108 247 F CA -0.448 57.603 58.000 0.086 0.000 1.162 247 F CB 0.757 39.796 39.000 0.065 0.000 1.118 247 F HN -0.028 nan 8.300 nan 0.000 0.510 248 V N 8.060 127.706 119.914 -0.447 0.000 2.432 248 V HA 0.252 4.372 4.120 0.001 0.000 0.275 248 V C 0.231 176.193 176.094 -0.220 0.000 1.043 248 V CA -0.545 61.668 62.300 -0.146 0.000 0.925 248 V CB 1.074 32.871 31.823 -0.043 0.000 0.985 248 V HN 0.539 nan 8.190 nan 0.000 0.466 249 I N 6.441 126.995 120.570 -0.027 0.000 2.328 249 I HA 0.308 4.479 4.170 0.001 0.000 0.287 249 I C 0.211 176.207 176.117 -0.201 0.000 1.012 249 I CA -0.289 60.915 61.300 -0.160 0.000 1.195 249 I CB 0.637 38.533 38.000 -0.173 0.000 1.350 249 I HN 0.852 nan 8.210 nan 0.000 0.464 250 Y N 3.266 123.339 120.300 -0.377 0.000 2.563 250 Y HA 0.425 4.975 4.550 0.001 0.000 0.250 250 Y C -0.345 175.429 175.900 -0.209 0.000 1.126 250 Y CA -0.776 57.182 58.100 -0.236 0.000 1.231 250 Y CB 0.379 38.786 38.460 -0.088 0.000 1.288 250 Y HN 0.514 nan 8.280 nan 0.000 0.537 251 D N -1.682 118.180 120.400 -0.897 0.000 2.692 251 D HA 0.109 4.749 4.640 0.001 0.000 0.290 251 D C 0.578 176.658 176.300 -0.368 0.000 1.281 251 D CA -0.653 53.077 54.000 -0.449 0.000 0.804 251 D CB 0.420 40.941 40.800 -0.464 0.000 1.331 251 D HN -0.116 nan 8.370 nan 0.000 0.432 252 M N 0.376 119.988 119.600 0.020 0.000 2.106 252 M HA -0.107 4.374 4.480 0.001 0.000 0.259 252 M C 1.534 177.803 176.300 -0.051 0.000 1.068 252 M CA 1.775 57.116 55.300 0.067 0.000 1.100 252 M CB -1.604 31.045 32.600 0.082 0.000 1.351 252 M HN 0.608 nan 8.290 nan 0.000 0.404 253 N N 0.174 118.806 118.700 -0.114 0.000 2.216 253 N HA -0.095 4.645 4.740 0.001 0.000 0.183 253 N C 1.673 177.127 175.510 -0.093 0.000 1.017 253 N CA 1.684 54.681 53.050 -0.088 0.000 0.861 253 N CB -0.002 38.441 38.487 -0.074 0.000 0.986 253 N HN 0.390 nan 8.380 nan 0.000 0.428 254 S N -0.339 115.230 115.700 -0.219 0.000 2.447 254 S HA -0.088 4.383 4.470 0.001 0.000 0.233 254 S C 1.902 176.508 174.600 0.010 0.000 1.006 254 S CA 0.454 58.597 58.200 -0.095 0.000 0.957 254 S CB -0.462 62.521 63.200 -0.363 0.000 0.773 254 S HN 0.305 nan 8.310 nan 0.000 0.507 255 L N 2.438 123.578 121.223 -0.138 0.000 1.994 255 L HA 0.010 4.351 4.340 0.001 0.000 0.208 255 L C 2.628 179.504 176.870 0.010 0.000 1.071 255 L CA 2.377 57.176 54.840 -0.067 0.000 0.745 255 L CB -0.729 41.309 42.059 -0.034 0.000 0.892 255 L HN 0.563 nan 8.230 nan 0.000 0.431 256 M N -3.167 116.434 119.600 0.002 0.000 2.296 256 M HA -0.149 4.332 4.480 0.001 0.000 0.265 256 M C 2.019 178.308 176.300 -0.019 0.000 1.064 256 M CA 1.427 56.725 55.300 -0.003 0.000 1.109 256 M CB -0.615 31.983 32.600 -0.003 0.000 1.396 256 M HN 0.213 nan 8.290 nan 0.000 0.430 257 M N 1.503 121.106 119.600 0.006 0.000 2.132 257 M HA 0.016 4.496 4.480 0.001 0.000 0.263 257 M C 2.361 178.526 176.300 -0.226 0.000 1.065 257 M CA 1.854 57.135 55.300 -0.031 0.000 1.122 257 M CB -1.424 31.254 32.600 0.130 0.000 1.365 257 M HN 0.555 nan 8.290 nan 0.000 0.411 258 G N -0.508 108.203 108.800 -0.147 0.000 2.448 258 G HA2 -0.151 3.810 3.960 0.001 0.000 0.218 258 G HA3 -0.151 3.810 3.960 0.001 0.000 0.218 258 G C 1.288 176.080 174.900 -0.179 0.000 1.135 258 G CA 0.145 45.043 45.100 -0.337 0.000 0.784 258 G HN 0.516 nan 8.290 nan 0.000 0.543 259 E N 0.143 120.291 120.200 -0.087 0.000 2.515 259 E HA -0.065 4.285 4.350 0.001 0.000 0.201 259 E C 1.297 177.845 176.600 -0.087 0.000 1.071 259 E CA 0.357 56.719 56.400 -0.062 0.000 0.880 259 E CB 0.153 29.834 29.700 -0.032 0.000 0.828 259 E HN 0.448 nan 8.360 nan 0.000 0.540 260 D N -0.217 120.103 120.400 -0.134 0.000 2.454 260 D HA -0.017 4.623 4.640 0.001 0.000 0.219 260 D C 1.467 177.675 176.300 -0.153 0.000 1.081 260 D CA 0.284 54.209 54.000 -0.125 0.000 0.867 260 D CB 0.541 41.270 40.800 -0.119 0.000 1.054 260 D HN -0.075 nan 8.370 nan 0.000 0.500 261 K N 0.955 121.215 120.400 -0.234 0.000 2.190 261 K HA 0.102 4.422 4.320 0.001 0.000 0.202 261 K C 1.612 178.132 176.600 -0.133 0.000 1.045 261 K CA -0.078 56.069 56.287 -0.233 0.000 0.976 261 K CB 0.280 32.511 32.500 -0.448 0.000 0.849 261 K HN 0.269 nan 8.250 nan 0.000 0.468 276 E N -0.129 120.048 120.200 -0.038 0.000 2.352 276 E HA 0.381 4.731 4.350 0.001 0.000 0.280 276 E C 0.119 176.677 176.600 -0.070 0.000 0.930 276 E CA -0.855 55.512 56.400 -0.056 0.000 0.765 276 E CB 1.848 31.499 29.700 -0.082 0.000 1.219 276 E HN 0.223 nan 8.360 nan 0.000 0.434 277 V N 3.383 123.270 119.914 -0.045 0.000 2.233 277 V HA -0.431 3.689 4.120 0.001 0.000 0.256 277 V C 2.085 178.129 176.094 -0.082 0.000 1.069 277 V CA 3.604 65.891 62.300 -0.021 0.000 1.054 277 V CB -0.929 30.907 31.823 0.021 0.000 0.664 277 V HN 0.950 nan 8.190 nan 0.000 0.453 278 A N -0.229 122.470 122.820 -0.202 0.000 1.863 278 A HA -0.296 4.025 4.320 0.001 0.000 0.218 278 A C 2.121 179.467 177.584 -0.396 0.000 1.233 278 A CA 2.986 54.787 52.037 -0.393 0.000 0.655 278 A CB -1.058 17.514 19.000 -0.713 0.000 0.839 278 A HN 0.659 nan 8.150 nan 0.000 0.454 279 I N -0.437 119.876 120.570 -0.428 0.000 2.151 279 I HA -0.267 3.904 4.170 0.001 0.000 0.243 279 I C 2.672 178.816 176.117 0.044 0.000 1.080 279 I CA 1.580 62.788 61.300 -0.153 0.000 1.339 279 I CB -0.474 37.472 38.000 -0.090 0.000 1.039 279 I HN 0.229 nan 8.210 nan 0.000 0.409 280 R N 0.162 120.665 120.500 0.005 0.000 2.096 280 R HA -0.150 4.191 4.340 0.001 0.000 0.240 280 R C 2.319 178.664 176.300 0.074 0.000 1.139 280 R CA 1.672 57.797 56.100 0.041 0.000 0.952 280 R CB -0.953 29.360 30.300 0.022 0.000 0.854 280 R HN 0.402 nan 8.270 nan 0.000 0.436 281 I N -0.282 120.336 120.570 0.081 0.000 2.179 281 I HA -0.302 3.868 4.170 0.001 0.000 0.242 281 I C 2.312 178.513 176.117 0.141 0.000 1.088 281 I CA 1.258 62.629 61.300 0.117 0.000 1.357 281 I CB -0.389 37.688 38.000 0.128 0.000 1.051 281 I HN 0.020 nan 8.210 nan 0.000 0.409 282 F N 1.738 121.716 119.950 0.048 0.000 2.171 282 F HA -0.254 4.274 4.527 0.002 0.000 0.300 282 F C 2.652 178.485 175.800 0.055 0.000 1.090 282 F CA 1.561 59.590 58.000 0.050 0.000 1.293 282 F CB -0.237 38.871 39.000 0.180 0.000 1.013 282 F HN 0.065 nan 8.300 nan 0.000 0.486 283 Q N 0.169 120.061 119.800 0.153 0.000 2.226 283 Q HA -0.089 4.252 4.340 0.001 0.000 0.204 283 Q C 2.514 178.532 176.000 0.031 0.000 0.975 283 Q CA 1.273 57.126 55.803 0.083 0.000 0.866 283 Q CB -1.288 27.516 28.738 0.109 0.000 0.915 283 Q HN 0.558 nan 8.270 nan 0.000 0.440 284 G N -0.009 108.810 108.800 0.032 0.000 2.394 284 G HA2 -0.214 3.747 3.960 0.001 0.000 0.214 284 G HA3 -0.214 3.747 3.960 0.001 0.000 0.214 284 G C 1.691 176.623 174.900 0.054 0.000 1.176 284 G CA 0.810 45.950 45.100 0.065 0.000 0.786 284 G HN 0.405 nan 8.290 nan 0.000 0.533 285 C N 0.307 119.564 119.300 -0.071 0.000 2.401 285 C HA -0.110 4.351 4.460 0.001 0.000 0.276 285 C C 2.946 177.843 174.990 -0.156 0.000 1.233 285 C CA 1.140 60.075 59.018 -0.139 0.000 1.753 285 C CB -0.999 26.568 27.740 -0.287 0.000 2.029 285 C HN 0.524 nan 8.230 nan 0.000 0.478 286 Q N -0.663 119.010 119.800 -0.213 0.000 2.061 286 Q HA -0.231 4.110 4.340 0.001 0.000 0.204 286 Q C 2.042 178.042 176.000 -0.000 0.000 0.984 286 Q CA 1.961 57.697 55.803 -0.111 0.000 0.846 286 Q CB -0.414 28.289 28.738 -0.058 0.000 0.902 286 Q HN 0.815 nan 8.270 nan 0.000 0.421 287 F N 1.436 121.353 119.950 -0.056 0.000 2.095 287 F HA -0.244 4.283 4.527 0.000 0.000 0.298 287 F C 2.165 177.936 175.800 -0.049 0.000 1.104 287 F CA 1.390 59.376 58.000 -0.024 0.000 1.232 287 F CB 0.093 39.088 39.000 -0.008 0.000 0.987 287 F HN -0.081 nan 8.300 nan 0.000 0.475 288 R N 0.331 120.753 120.500 -0.131 0.000 2.115 288 R HA -0.062 4.279 4.340 0.001 0.000 0.230 288 R C 2.348 178.491 176.300 -0.262 0.000 1.111 288 R CA 1.204 57.156 56.100 -0.247 0.000 0.976 288 R CB -1.166 29.105 30.300 -0.048 0.000 0.870 288 R HN 0.321 nan 8.270 nan 0.000 0.445 289 S N 0.819 116.395 115.700 -0.208 0.000 2.356 289 S HA -0.089 4.381 4.470 0.001 0.000 0.223 289 S C 2.199 176.629 174.600 -0.283 0.000 1.032 289 S CA 1.320 59.383 58.200 -0.228 0.000 1.005 289 S CB -0.257 62.849 63.200 -0.156 0.000 0.867 289 S HN 0.044 nan 8.310 nan 0.000 0.449 290 V N 2.170 121.905 119.914 -0.297 0.000 2.392 290 V HA -0.186 3.935 4.120 0.001 0.000 0.249 290 V C 2.425 178.315 176.094 -0.339 0.000 1.059 290 V CA 1.573 63.663 62.300 -0.351 0.000 1.051 290 V CB -0.668 30.920 31.823 -0.391 0.000 0.658 290 V HN 0.477 nan 8.190 nan 0.000 0.455 291 E N 0.304 120.261 120.200 -0.405 0.000 2.038 291 E HA -0.242 4.108 4.350 0.001 0.000 0.195 291 E C 2.408 178.864 176.600 -0.240 0.000 1.000 291 E CA 1.499 57.678 56.400 -0.367 0.000 0.803 291 E CB -0.339 29.083 29.700 -0.464 0.000 0.750 291 E HN 0.592 nan 8.360 nan 0.000 0.448 292 A N 1.158 123.844 122.820 -0.223 0.000 1.883 292 A HA -0.176 4.145 4.320 0.001 0.000 0.217 292 A C 2.567 180.059 177.584 -0.153 0.000 1.186 292 A CA 1.595 53.540 52.037 -0.153 0.000 0.624 292 A CB -0.871 18.009 19.000 -0.199 0.000 0.822 292 A HN 0.132 nan 8.150 nan 0.000 0.444 293 V N 0.256 120.033 119.914 -0.228 0.000 2.324 293 V HA -0.379 3.741 4.120 0.001 0.000 0.250 293 V C 2.644 178.640 176.094 -0.163 0.000 1.060 293 V CA 2.409 64.577 62.300 -0.220 0.000 1.042 293 V CB -1.142 30.521 31.823 -0.266 0.000 0.650 293 V HN 0.692 nan 8.190 nan 0.000 0.450 294 Q N -0.257 119.441 119.800 -0.170 0.000 2.084 294 Q HA -0.235 4.106 4.340 0.001 0.000 0.202 294 Q C 2.272 178.186 176.000 -0.143 0.000 0.978 294 Q CA 1.806 57.522 55.803 -0.145 0.000 0.844 294 Q CB -0.227 28.422 28.738 -0.149 0.000 0.898 294 Q HN 0.704 nan 8.270 nan 0.000 0.426 295 E N 0.845 120.957 120.200 -0.147 0.000 2.031 295 E HA -0.159 4.191 4.350 0.001 0.000 0.193 295 E C 2.013 178.485 176.600 -0.215 0.000 0.994 295 E CA 1.017 57.283 56.400 -0.222 0.000 0.800 295 E CB -0.096 29.522 29.700 -0.137 0.000 0.752 295 E HN 0.296 nan 8.360 nan 0.000 0.447 296 I N 0.935 121.519 120.570 0.023 0.000 2.208 296 I HA -0.286 3.884 4.170 0.001 0.000 0.245 296 I C 2.388 178.501 176.117 -0.007 0.000 1.097 296 I CA 1.134 62.509 61.300 0.125 0.000 1.363 296 I CB -0.370 37.665 38.000 0.059 0.000 1.051 296 I HN 0.126 nan 8.210 nan 0.000 0.413 297 T N -0.260 114.247 114.554 -0.079 0.000 2.788 297 T HA -0.230 4.120 4.350 0.001 0.000 0.268 297 T C 1.823 176.454 174.700 -0.115 0.000 1.044 297 T CA 1.522 63.562 62.100 -0.100 0.000 1.139 297 T CB -0.199 68.620 68.868 -0.082 0.000 0.867 297 T HN 0.453 nan 8.240 nan 0.000 0.454 298 E N -0.390 119.733 120.200 -0.127 0.000 2.107 298 E HA -0.145 4.205 4.350 0.001 0.000 0.191 298 E C 1.962 178.478 176.600 -0.139 0.000 0.982 298 E CA 0.712 57.030 56.400 -0.137 0.000 0.809 298 E CB -0.165 29.431 29.700 -0.174 0.000 0.756 298 E HN 0.611 nan 8.360 nan 0.000 0.459 299 Y N 0.898 121.028 120.300 -0.285 0.000 2.200 299 Y HA -0.132 4.420 4.550 0.003 0.000 0.290 299 Y C 2.048 177.841 175.900 -0.178 0.000 1.137 299 Y CA 1.539 59.502 58.100 -0.229 0.000 1.163 299 Y CB -0.705 37.649 38.460 -0.176 0.000 0.988 299 Y HN 0.120 nan 8.280 nan 0.000 0.518 300 A N 0.815 123.447 122.820 -0.312 0.000 1.884 300 A HA -0.322 3.999 4.320 0.001 0.000 0.219 300 A C 2.210 179.430 177.584 -0.606 0.000 1.197 300 A CA 2.505 54.156 52.037 -0.643 0.000 0.637 300 A CB -0.810 17.705 19.000 -0.807 0.000 0.827 300 A HN 0.559 nan 8.150 nan 0.000 0.450 301 K N 0.245 120.465 120.400 -0.299 0.000 2.218 301 K HA -0.148 4.173 4.320 0.001 0.000 0.205 301 K C 2.121 178.695 176.600 -0.043 0.000 1.046 301 K CA 1.567 57.826 56.287 -0.046 0.000 0.933 301 K CB -0.221 32.275 32.500 -0.007 0.000 0.728 301 K HN 0.712 nan 8.250 nan 0.000 0.454 302 S N 0.405 116.011 115.700 -0.156 0.000 2.527 302 S HA 0.052 4.523 4.470 0.001 0.000 0.222 302 S C 0.762 175.367 174.600 0.008 0.000 0.985 302 S CA -0.193 57.980 58.200 -0.045 0.000 0.921 302 S CB -0.274 62.849 63.200 -0.128 0.000 0.772 302 S HN 0.108 nan 8.310 nan 0.000 0.529 303 I N 3.395 123.873 120.570 -0.154 0.000 2.505 303 I HA 0.206 4.376 4.170 0.001 0.000 0.287 303 I C -2.393 173.761 176.117 0.061 0.000 1.104 303 I CA -2.194 59.068 61.300 -0.064 0.000 1.387 303 I CB 0.336 38.256 38.000 -0.133 0.000 1.404 303 I HN 0.000 nan 8.210 nan 0.000 0.528 304 P HA -0.054 nan 4.420 nan 0.000 0.261 304 P C 0.917 178.247 177.300 0.050 0.000 1.173 304 P CA 0.958 64.064 63.100 0.010 0.000 0.760 304 P CB 0.556 32.229 31.700 -0.044 0.000 0.783 305 G N 2.589 111.412 108.800 0.039 0.000 2.304 305 G HA2 -0.404 3.557 3.960 0.001 0.000 0.252 305 G HA3 -0.404 3.557 3.960 0.001 0.000 0.252 305 G C 0.930 175.852 174.900 0.035 0.000 1.014 305 G CA 0.359 45.475 45.100 0.027 0.000 0.619 305 G HN 0.505 nan 8.290 nan 0.000 0.525 306 F N 2.316 122.249 119.950 -0.028 0.000 2.025 306 F HA -0.126 4.402 4.527 0.003 0.000 0.297 306 F C 2.846 178.632 175.800 -0.024 0.000 1.132 306 F CA 3.778 61.762 58.000 -0.026 0.000 1.191 306 F CB -0.627 38.350 39.000 -0.038 0.000 0.963 306 F HN 0.557 nan 8.300 nan 0.000 0.481 307 V N -0.734 119.193 119.914 0.022 0.000 2.867 307 V HA -0.222 3.898 4.120 0.001 0.000 0.260 307 V C 1.574 177.589 176.094 -0.132 0.000 1.099 307 V CA 2.105 64.362 62.300 -0.071 0.000 1.122 307 V CB -1.182 30.685 31.823 0.073 0.000 0.708 307 V HN 0.483 nan 8.190 nan 0.000 0.490 308 N N 0.621 119.253 118.700 -0.114 0.000 2.463 308 N HA 0.205 4.945 4.740 0.001 0.000 0.181 308 N C 0.669 176.101 175.510 -0.130 0.000 1.078 308 N CA 0.309 53.302 53.050 -0.094 0.000 0.902 308 N CB 0.142 38.595 38.487 -0.056 0.000 0.970 308 N HN 0.483 nan 8.380 nan 0.000 0.451 309 L N 0.963 122.056 121.223 -0.216 0.000 2.466 309 L HA 0.079 4.420 4.340 0.001 0.000 0.257 309 L C 1.022 177.781 176.870 -0.185 0.000 1.189 309 L CA -0.545 54.170 54.840 -0.208 0.000 0.813 309 L CB 0.369 42.255 42.059 -0.288 0.000 1.118 309 L HN 0.024 nan 8.230 nan 0.000 0.471 310 D N 1.081 121.401 120.400 -0.132 0.000 2.531 310 D HA -0.098 4.543 4.640 0.001 0.000 0.239 310 D C 0.918 177.148 176.300 -0.116 0.000 1.144 310 D CA -0.151 53.790 54.000 -0.098 0.000 0.869 310 D CB 0.980 41.739 40.800 -0.068 0.000 1.160 310 D HN 0.380 nan 8.370 nan 0.000 0.484 311 L N 6.141 127.308 121.223 -0.093 0.000 2.021 311 L HA -0.284 4.057 4.340 0.001 0.000 0.215 311 L C 1.883 178.718 176.870 -0.058 0.000 1.074 311 L CA 1.803 56.594 54.840 -0.081 0.000 0.760 311 L CB -0.893 41.137 42.059 -0.048 0.000 0.889 311 L HN 0.522 nan 8.230 nan 0.000 0.433 312 N N -0.136 118.541 118.700 -0.038 0.000 2.061 312 N HA -0.219 4.521 4.740 0.001 0.000 0.193 312 N C 1.493 176.996 175.510 -0.011 0.000 1.030 312 N CA 1.905 54.946 53.050 -0.015 0.000 0.856 312 N CB -0.464 38.017 38.487 -0.010 0.000 1.023 312 N HN 0.484 nan 8.380 nan 0.000 0.424 313 D N 1.176 121.553 120.400 -0.038 0.000 2.144 313 D HA -0.112 4.529 4.640 0.001 0.000 0.199 313 D C 2.022 178.301 176.300 -0.036 0.000 0.984 313 D CA 0.777 54.756 54.000 -0.035 0.000 0.834 313 D CB -0.217 40.545 40.800 -0.064 0.000 0.955 313 D HN 0.419 nan 8.370 nan 0.000 0.465 314 Q N 0.226 119.955 119.800 -0.119 0.000 2.096 314 Q HA -0.114 4.227 4.340 0.001 0.000 0.204 314 Q C 2.410 178.477 176.000 0.112 0.000 0.982 314 Q CA 0.990 56.715 55.803 -0.129 0.000 0.850 314 Q CB -0.004 28.577 28.738 -0.261 0.000 0.901 314 Q HN 0.177 nan 8.270 nan 0.000 0.422 315 V N 0.421 120.371 119.914 0.060 0.000 2.358 315 V HA -0.238 3.882 4.120 0.001 0.000 0.246 315 V C 2.192 178.348 176.094 0.103 0.000 1.047 315 V CA 2.107 64.453 62.300 0.078 0.000 1.035 315 V CB -0.799 31.051 31.823 0.044 0.000 0.658 315 V HN 0.419 nan 8.190 nan 0.000 0.452 316 T N 0.535 115.155 114.554 0.110 0.000 2.746 316 T HA -0.119 4.232 4.350 0.001 0.000 0.267 316 T C 1.894 176.730 174.700 0.226 0.000 1.039 316 T CA 1.500 63.705 62.100 0.175 0.000 1.142 316 T CB -0.305 68.638 68.868 0.125 0.000 0.866 316 T HN 0.298 nan 8.240 nan 0.000 0.444 317 L N 0.305 121.636 121.223 0.181 0.000 2.083 317 L HA -0.050 4.290 4.340 0.001 0.000 0.209 317 L C 2.426 179.405 176.870 0.182 0.000 1.083 317 L CA 1.078 56.036 54.840 0.198 0.000 0.752 317 L CB -0.549 41.671 42.059 0.268 0.000 0.899 317 L HN 0.261 nan 8.230 nan 0.000 0.433 318 L N -0.411 120.912 121.223 0.166 0.000 2.072 318 L HA -0.186 4.155 4.340 0.001 0.000 0.205 318 L C 2.694 179.586 176.870 0.036 0.000 1.079 318 L CA 1.029 55.914 54.840 0.075 0.000 0.752 318 L CB -0.442 41.654 42.059 0.062 0.000 0.906 318 L HN 0.228 nan 8.230 nan 0.000 0.436 319 K N -0.008 120.427 120.400 0.059 0.000 2.034 319 K HA -0.250 4.071 4.320 0.001 0.000 0.214 319 K C 2.005 178.556 176.600 -0.082 0.000 1.051 319 K CA 2.094 58.359 56.287 -0.035 0.000 0.931 319 K CB -0.201 32.286 32.500 -0.021 0.000 0.715 319 K HN 0.196 nan 8.250 nan 0.000 0.446 320 Y N -0.994 119.318 120.300 0.020 0.000 2.503 320 Y HA 0.160 4.710 4.550 0.000 0.000 0.278 320 Y C 2.237 178.146 175.900 0.016 0.000 1.111 320 Y CA 0.714 58.831 58.100 0.030 0.000 1.270 320 Y CB 0.162 38.640 38.460 0.030 0.000 1.063 320 Y HN 0.214 nan 8.280 nan 0.000 0.548 321 G N -0.882 108.001 108.800 0.139 0.000 2.453 321 G HA2 -0.107 3.853 3.960 0.001 0.000 0.215 321 G HA3 -0.107 3.853 3.960 0.001 0.000 0.215 321 G C 1.724 176.599 174.900 -0.042 0.000 1.147 321 G CA 0.682 45.809 45.100 0.045 0.000 0.802 321 G HN 0.193 nan 8.290 nan 0.000 0.535 322 V N 0.878 120.740 119.914 -0.087 0.000 2.282 322 V HA -0.283 3.837 4.120 0.001 0.000 0.249 322 V C 2.495 178.373 176.094 -0.361 0.000 1.057 322 V CA 2.438 64.601 62.300 -0.228 0.000 1.032 322 V CB -0.677 30.966 31.823 -0.300 0.000 0.645 322 V HN 0.496 nan 8.190 nan 0.000 0.447 323 H N -0.382 118.535 119.070 -0.255 0.000 2.428 323 H HA -0.059 4.497 4.556 0.001 0.000 0.296 323 H C 2.331 177.387 175.328 -0.453 0.000 1.062 323 H CA 1.402 57.196 56.048 -0.423 0.000 1.350 323 H CB 0.036 29.633 29.762 -0.274 0.000 1.403 323 H HN 0.540 nan 8.280 nan 0.000 0.533 324 E N 0.287 120.437 120.200 -0.082 0.000 2.150 324 E HA -0.121 4.230 4.350 0.001 0.000 0.193 324 E C 1.836 178.355 176.600 -0.135 0.000 0.985 324 E CA 0.934 57.308 56.400 -0.044 0.000 0.814 324 E CB 0.083 29.777 29.700 -0.011 0.000 0.752 324 E HN 0.531 nan 8.360 nan 0.000 0.466 325 I N 0.891 121.348 120.570 -0.188 0.000 2.286 325 I HA -0.220 3.950 4.170 0.001 0.000 0.245 325 I C 2.418 178.388 176.117 -0.246 0.000 1.104 325 I CA 0.882 62.065 61.300 -0.196 0.000 1.397 325 I CB -0.242 37.654 38.000 -0.173 0.000 1.072 325 I HN 0.093 nan 8.210 nan 0.000 0.417 326 I N 0.193 120.542 120.570 -0.368 0.000 2.163 326 I HA -0.331 3.839 4.170 0.001 0.000 0.243 326 I C 2.467 178.397 176.117 -0.311 0.000 1.085 326 I CA 1.748 62.798 61.300 -0.416 0.000 1.347 326 I CB -0.361 37.274 38.000 -0.609 0.000 1.044 326 I HN 0.154 nan 8.210 nan 0.000 0.408 327 Y N 0.465 120.695 120.300 -0.116 0.000 2.352 327 Y HA -0.159 4.391 4.550 -0.000 0.000 0.292 327 Y C 2.773 178.661 175.900 -0.020 0.000 1.136 327 Y CA 0.940 58.985 58.100 -0.091 0.000 1.227 327 Y CB -1.515 36.840 38.460 -0.174 0.000 0.991 327 Y HN 0.131 nan 8.280 nan 0.000 0.545 328 T N -0.188 114.387 114.554 0.036 0.000 2.770 328 T HA -0.143 4.207 4.350 0.001 0.000 0.263 328 T C 1.970 176.643 174.700 -0.045 0.000 1.039 328 T CA 1.506 63.581 62.100 -0.040 0.000 1.142 328 T CB -0.239 68.637 68.868 0.015 0.000 0.868 328 T HN 0.271 nan 8.240 nan 0.000 0.435 329 M N 0.383 119.940 119.600 -0.073 0.000 2.288 329 M HA 0.116 4.597 4.480 0.001 0.000 0.266 329 M C 2.257 178.523 176.300 -0.057 0.000 1.072 329 M CA 0.833 56.077 55.300 -0.095 0.000 1.132 329 M CB -0.470 31.977 32.600 -0.255 0.000 1.386 329 M HN 0.153 nan 8.290 nan 0.000 0.432 330 L N 1.143 122.341 121.223 -0.043 0.000 2.131 330 L HA -0.070 4.271 4.340 0.001 0.000 0.210 330 L C 2.511 179.382 176.870 0.001 0.000 1.092 330 L CA 1.728 56.556 54.840 -0.020 0.000 0.759 330 L CB -0.606 41.461 42.059 0.014 0.000 0.903 330 L HN 0.195 nan 8.230 nan 0.000 0.435 331 A N -1.382 121.456 122.820 0.030 0.000 1.972 331 A HA -0.174 4.147 4.320 0.001 0.000 0.219 331 A C 2.353 179.974 177.584 0.062 0.000 1.169 331 A CA 1.771 53.826 52.037 0.031 0.000 0.635 331 A CB -0.848 18.148 19.000 -0.007 0.000 0.810 331 A HN 0.532 nan 8.150 nan 0.000 0.446 332 S N -0.052 115.689 115.700 0.068 0.000 2.419 332 S HA -0.065 4.406 4.470 0.001 0.000 0.235 332 S C 1.325 175.974 174.600 0.082 0.000 1.019 332 S CA 1.258 59.509 58.200 0.084 0.000 0.982 332 S CB -0.340 62.907 63.200 0.078 0.000 0.789 332 S HN 0.554 nan 8.310 nan 0.000 0.490 333 L N 0.243 121.506 121.223 0.067 0.000 2.629 333 L HA 0.314 4.654 4.340 0.001 0.000 0.230 333 L C 0.243 177.195 176.870 0.135 0.000 1.151 333 L CA 0.060 54.957 54.840 0.095 0.000 0.924 333 L CB -0.429 41.671 42.059 0.067 0.000 1.137 333 L HN 0.249 nan 8.230 nan 0.000 0.457 334 M N 0.486 120.161 119.600 0.124 0.000 2.724 334 M HA 0.417 4.897 4.480 0.001 0.000 0.310 334 M C -0.936 175.501 176.300 0.228 0.000 1.217 334 M CA -0.650 54.761 55.300 0.186 0.000 0.894 334 M CB 2.272 34.916 32.600 0.075 0.000 1.719 334 M HN 0.023 nan 8.290 nan 0.000 0.479 335 N N -0.491 118.400 118.700 0.318 0.000 2.610 335 N HA 0.270 5.011 4.740 0.001 0.000 0.264 335 N C -0.338 175.340 175.510 0.280 0.000 1.348 335 N CA -1.128 52.072 53.050 0.251 0.000 0.819 335 N CB 0.723 39.340 38.487 0.218 0.000 1.521 335 N HN 0.661 nan 8.380 nan 0.000 0.497 336 K N -0.783 119.726 120.400 0.183 0.000 2.242 336 K HA -0.227 4.094 4.320 0.001 0.000 0.206 336 K C -0.454 176.177 176.600 0.052 0.000 1.045 336 K CA 1.804 58.167 56.287 0.126 0.000 0.930 336 K CB -0.272 32.273 32.500 0.074 0.000 0.726 336 K HN 0.506 nan 8.250 nan 0.000 0.462 337 D N 0.415 120.884 120.400 0.115 0.000 2.366 337 D HA 0.152 4.793 4.640 0.001 0.000 0.205 337 D C 0.912 177.245 176.300 0.055 0.000 1.022 337 D CA 0.900 54.945 54.000 0.076 0.000 0.868 337 D CB 1.087 41.980 40.800 0.154 0.000 0.953 337 D HN 0.476 nan 8.370 nan 0.000 0.514 338 G N -0.425 108.491 108.800 0.193 0.000 2.341 338 G HA2 0.400 4.361 3.960 0.001 0.000 0.299 338 G HA3 0.400 4.361 3.960 0.001 0.000 0.299 338 G C -2.063 172.984 174.900 0.246 0.000 1.274 338 G CA -0.271 44.820 45.100 -0.016 0.000 0.853 338 G HN 0.048 nan 8.290 nan 0.000 0.493 339 V N -0.177 119.634 119.914 -0.172 0.000 2.971 339 V HA 0.733 4.853 4.120 0.001 0.000 0.309 339 V C -0.670 175.409 176.094 -0.024 0.000 1.130 339 V CA -0.879 61.441 62.300 0.032 0.000 0.964 339 V CB 1.716 33.558 31.823 0.032 0.000 1.029 339 V HN 0.825 nan 8.190 nan 0.000 0.427 340 L N 6.015 127.354 121.223 0.193 0.000 2.417 340 L HA 0.563 4.904 4.340 0.001 0.000 0.268 340 L C -0.179 176.771 176.870 0.134 0.000 1.158 340 L CA -0.019 54.963 54.840 0.238 0.000 0.819 340 L CB 1.291 43.488 42.059 0.231 0.000 1.112 340 L HN 0.746 nan 8.230 nan 0.000 0.458 341 I N -1.403 119.254 120.570 0.145 0.000 3.191 341 I HA 0.486 4.656 4.170 0.001 0.000 0.313 341 I C 0.225 176.414 176.117 0.121 0.000 1.193 341 I CA -0.893 60.476 61.300 0.116 0.000 0.968 341 I CB 1.887 39.953 38.000 0.111 0.000 1.262 341 I HN 0.458 nan 8.210 nan 0.000 0.456 342 S N 1.961 117.728 115.700 0.111 0.000 3.608 342 S HA -0.196 4.275 4.470 0.001 0.000 0.382 342 S C 0.521 175.178 174.600 0.096 0.000 0.945 342 S CA 1.361 59.624 58.200 0.106 0.000 1.256 342 S CB -1.544 61.713 63.200 0.095 0.000 0.913 342 S HN 1.044 nan 8.310 nan 0.000 0.518 343 E N -1.510 118.743 120.200 0.088 0.000 2.660 343 E HA -0.279 4.071 4.350 0.001 0.000 0.260 343 E C 1.057 177.703 176.600 0.077 0.000 1.122 343 E CA 1.038 57.482 56.400 0.072 0.000 0.755 343 E CB -1.872 27.866 29.700 0.064 0.000 1.345 343 E HN 1.694 nan 8.360 nan 0.000 0.421 344 G N -0.698 108.160 108.800 0.098 0.000 2.213 344 G HA2 -0.400 3.560 3.960 0.001 0.000 0.236 344 G HA3 -0.400 3.560 3.960 0.001 0.000 0.236 344 G C 0.744 175.715 174.900 0.119 0.000 0.991 344 G CA 0.412 45.578 45.100 0.110 0.000 0.629 344 G HN 0.363 nan 8.290 nan 0.000 0.517 345 Q N 0.164 120.031 119.800 0.112 0.000 2.167 345 Q HA 0.235 4.575 4.340 0.001 0.000 0.202 345 Q C 1.697 177.798 176.000 0.167 0.000 0.970 345 Q CA 1.131 57.004 55.803 0.117 0.000 0.855 345 Q CB 0.066 28.859 28.738 0.091 0.000 0.911 345 Q HN 0.673 nan 8.270 nan 0.000 0.438 346 G N -0.476 108.437 108.800 0.189 0.000 2.735 346 G HA2 0.539 4.499 3.960 0.001 0.000 0.301 346 G HA3 0.539 4.499 3.960 0.001 0.000 0.301 346 G C -1.733 173.356 174.900 0.314 0.000 1.279 346 G CA -0.548 44.703 45.100 0.252 0.000 1.019 346 G HN 0.127 nan 8.290 nan 0.000 0.497 347 F N 0.367 120.385 119.950 0.113 0.000 2.915 347 F HA 0.531 5.060 4.527 0.003 0.000 0.350 347 F C -0.588 175.269 175.800 0.095 0.000 1.248 347 F CA -0.886 57.172 58.000 0.097 0.000 1.084 347 F CB 1.754 40.793 39.000 0.065 0.000 1.391 347 F HN 0.436 nan 8.300 nan 0.000 0.548 348 M N 6.240 125.660 119.600 -0.300 0.000 2.157 348 M HA 0.345 4.826 4.480 0.001 0.000 0.354 348 M C -0.010 176.064 176.300 -0.377 0.000 1.170 348 M CA -0.419 54.769 55.300 -0.187 0.000 1.060 348 M CB 1.236 33.861 32.600 0.041 0.000 1.615 348 M HN 0.763 nan 8.290 nan 0.000 0.460 349 T N 1.304 115.766 114.554 -0.154 0.000 2.918 349 T HA 0.180 4.531 4.350 0.001 0.000 0.302 349 T C 0.967 175.641 174.700 -0.044 0.000 1.045 349 T CA -0.452 61.592 62.100 -0.095 0.000 1.114 349 T CB 1.031 69.955 68.868 0.094 0.000 0.965 349 T HN 0.934 nan 8.240 nan 0.000 0.540 350 R N 0.760 121.127 120.500 -0.222 0.000 2.096 350 R HA -0.143 4.198 4.340 0.001 0.000 0.235 350 R C 2.114 178.308 176.300 -0.178 0.000 1.127 350 R CA 1.670 57.481 56.100 -0.482 0.000 0.968 350 R CB -0.276 29.483 30.300 -0.901 0.000 0.861 350 R HN 0.830 nan 8.270 nan 0.000 0.440 351 E N 0.021 120.187 120.200 -0.057 0.000 2.031 351 E HA -0.194 4.156 4.350 0.001 0.000 0.193 351 E C 1.513 178.177 176.600 0.107 0.000 0.994 351 E CA 1.431 57.846 56.400 0.025 0.000 0.800 351 E CB -0.438 29.299 29.700 0.062 0.000 0.752 351 E HN 0.331 nan 8.360 nan 0.000 0.447 352 F N 0.776 120.733 119.950 0.013 0.000 2.065 352 F HA -0.220 4.308 4.527 0.001 0.000 0.298 352 F C 1.886 177.714 175.800 0.047 0.000 1.112 352 F CA 1.612 59.630 58.000 0.030 0.000 1.212 352 F CB -0.509 38.510 39.000 0.031 0.000 0.975 352 F HN 0.041 nan 8.300 nan 0.000 0.476 353 L N 0.092 121.337 121.223 0.036 0.000 2.079 353 L HA -0.247 4.094 4.340 0.001 0.000 0.210 353 L C 2.416 179.282 176.870 -0.007 0.000 1.081 353 L CA 1.766 56.600 54.840 -0.010 0.000 0.752 353 L CB -0.659 41.518 42.059 0.197 0.000 0.896 353 L HN 0.126 nan 8.230 nan 0.000 0.433 354 K N -0.158 120.246 120.400 0.007 0.000 2.525 354 K HA -0.063 4.258 4.320 0.001 0.000 0.192 354 K C 1.657 178.248 176.600 -0.016 0.000 1.029 354 K CA 0.931 57.226 56.287 0.013 0.000 1.029 354 K CB 0.179 32.680 32.500 0.001 0.000 0.814 354 K HN 0.317 nan 8.250 nan 0.000 0.503 355 S N -0.538 115.120 115.700 -0.070 0.000 2.539 355 S HA 0.198 4.669 4.470 0.001 0.000 0.221 355 S C 0.552 175.083 174.600 -0.115 0.000 0.987 355 S CA -0.642 57.514 58.200 -0.073 0.000 0.929 355 S CB -0.061 63.106 63.200 -0.055 0.000 0.832 355 S HN 0.078 nan 8.310 nan 0.000 0.492 356 L N 2.410 123.549 121.223 -0.140 0.000 2.482 356 L HA 0.242 4.582 4.340 0.001 0.000 0.273 356 L C 1.256 178.119 176.870 -0.013 0.000 1.228 356 L CA -0.537 54.230 54.840 -0.123 0.000 0.827 356 L CB 0.322 42.342 42.059 -0.064 0.000 1.099 356 L HN 0.258 nan 8.230 nan 0.000 0.494 357 R N 3.480 123.960 120.500 -0.034 0.000 2.502 357 R HA -0.008 4.333 4.340 0.001 0.000 0.292 357 R C -0.432 175.971 176.300 0.172 0.000 0.998 357 R CA -0.329 55.782 56.100 0.017 0.000 1.056 357 R CB 0.459 30.724 30.300 -0.058 0.000 0.939 357 R HN 0.455 nan 8.270 nan 0.000 0.411 358 K N 6.348 126.823 120.400 0.126 0.000 2.414 358 K HA 0.067 4.388 4.320 0.001 0.000 0.272 358 K C -1.992 174.727 176.600 0.197 0.000 0.993 358 K CA -1.143 55.220 56.287 0.127 0.000 0.964 358 K CB 0.411 32.931 32.500 0.033 0.000 0.925 358 K HN 0.396 nan 8.250 nan 0.000 0.487 359 P HA 0.071 nan 4.420 nan 0.000 0.257 359 P C 0.397 177.612 177.300 -0.143 0.000 1.325 359 P CA -0.031 62.995 63.100 -0.124 0.000 0.850 359 P CB -0.089 31.438 31.700 -0.289 0.000 1.324 360 F N 1.180 121.165 119.950 0.059 0.000 2.216 360 F HA 0.025 4.552 4.527 0.000 0.000 0.300 360 F C 2.582 178.514 175.800 0.221 0.000 1.085 360 F CA 1.644 59.829 58.000 0.308 0.000 1.326 360 F CB -1.631 37.496 39.000 0.211 0.000 1.027 360 F HN 0.032 nan 8.300 nan 0.000 0.497 361 G N -0.738 108.210 108.800 0.246 0.000 2.708 361 G HA2 -0.142 3.818 3.960 0.001 0.000 0.210 361 G HA3 -0.142 3.818 3.960 0.001 0.000 0.210 361 G C 0.979 175.933 174.900 0.091 0.000 1.141 361 G CA 0.798 45.978 45.100 0.132 0.000 0.788 361 G HN 0.320 nan 8.290 nan 0.000 0.531 362 D N -0.607 119.812 120.400 0.031 0.000 2.407 362 D HA 0.081 4.722 4.640 0.001 0.000 0.208 362 D C 1.416 177.686 176.300 -0.050 0.000 1.083 362 D CA -0.382 53.587 54.000 -0.052 0.000 0.844 362 D CB 0.122 40.821 40.800 -0.169 0.000 0.967 362 D HN 0.228 nan 8.370 nan 0.000 0.506 363 F N 1.292 121.287 119.950 0.074 0.000 2.075 363 F HA -0.117 4.410 4.527 0.000 0.000 0.297 363 F C 2.366 178.252 175.800 0.143 0.000 1.113 363 F CA 1.164 59.236 58.000 0.121 0.000 1.218 363 F CB -0.096 39.026 39.000 0.203 0.000 0.984 363 F HN -0.103 nan 8.300 nan 0.000 0.472 364 M N -1.029 118.798 119.600 0.377 0.000 2.514 364 M HA -0.019 4.462 4.480 0.001 0.000 0.258 364 M C 1.878 178.386 176.300 0.346 0.000 1.119 364 M CA 0.669 56.158 55.300 0.315 0.000 1.111 364 M CB -0.894 31.934 32.600 0.381 0.000 1.390 364 M HN 0.043 nan 8.290 nan 0.000 0.475 365 E N 1.348 121.729 120.200 0.302 0.000 2.086 365 E HA -0.165 4.186 4.350 0.001 0.000 0.200 365 E C -0.899 175.834 176.600 0.221 0.000 1.012 365 E CA 2.012 58.577 56.400 0.274 0.000 0.812 365 E CB -1.247 28.535 29.700 0.136 0.000 0.743 365 E HN 0.232 nan 8.360 nan 0.000 0.453 366 P HA -0.129 nan 4.420 nan 0.000 0.215 366 P C 0.782 178.115 177.300 0.055 0.000 1.153 366 P CA 1.743 64.875 63.100 0.054 0.000 0.853 366 P CB 0.061 31.745 31.700 -0.026 0.000 0.788 367 K N -1.171 119.229 120.400 0.000 0.000 2.032 367 K HA -0.113 4.207 4.320 0.001 0.000 0.209 367 K C 1.813 178.440 176.600 0.045 0.000 1.048 367 K CA 1.495 57.755 56.287 -0.044 0.000 0.927 367 K CB -1.365 31.045 32.500 -0.149 0.000 0.712 367 K HN 0.085 nan 8.250 nan 0.000 0.441 368 F N 1.719 121.735 119.950 0.109 0.000 2.126 368 F HA -0.178 4.349 4.527 -0.001 0.000 0.299 368 F C 2.074 177.934 175.800 0.099 0.000 1.096 368 F CA 1.477 59.536 58.000 0.099 0.000 1.255 368 F CB -0.396 38.650 39.000 0.077 0.000 0.997 368 F HN 0.146 nan 8.300 nan 0.000 0.479 369 E N -0.780 119.593 120.200 0.289 0.000 2.085 369 E HA -0.256 4.095 4.350 0.001 0.000 0.194 369 E C 2.081 178.807 176.600 0.210 0.000 0.994 369 E CA 1.492 58.015 56.400 0.205 0.000 0.801 369 E CB -0.477 29.319 29.700 0.161 0.000 0.743 369 E HN 0.424 nan 8.360 nan 0.000 0.453 370 F N 1.615 121.607 119.950 0.070 0.000 2.084 370 F HA -0.086 4.443 4.527 0.004 0.000 0.296 370 F C 2.257 178.128 175.800 0.118 0.000 1.111 370 F CA 1.332 59.372 58.000 0.067 0.000 1.224 370 F CB -0.605 38.397 39.000 0.002 0.000 0.991 370 F HN -0.070 nan 8.300 nan 0.000 0.471 371 A N 0.340 123.126 122.820 -0.057 0.000 1.892 371 A HA -0.201 4.120 4.320 0.001 0.000 0.218 371 A C 2.363 179.912 177.584 -0.059 0.000 1.188 371 A CA 2.407 54.364 52.037 -0.133 0.000 0.631 371 A CB -1.550 17.457 19.000 0.012 0.000 0.822 371 A HN 0.322 nan 8.150 nan 0.000 0.447 372 V N 0.061 119.997 119.914 0.037 0.000 2.332 372 V HA -0.310 3.811 4.120 0.001 0.000 0.248 372 V C 2.532 178.620 176.094 -0.010 0.000 1.055 372 V CA 2.511 64.839 62.300 0.046 0.000 1.038 372 V CB -0.631 31.245 31.823 0.088 0.000 0.651 372 V HN 0.575 nan 8.190 nan 0.000 0.450 373 K N -1.138 119.243 120.400 -0.031 0.000 2.031 373 K HA -0.123 4.198 4.320 0.001 0.000 0.205 373 K C 2.138 178.667 176.600 -0.118 0.000 1.049 373 K CA 1.586 57.845 56.287 -0.047 0.000 0.939 373 K CB -0.349 32.157 32.500 0.009 0.000 0.717 373 K HN 0.402 nan 8.250 nan 0.000 0.438 374 F N 3.002 122.705 119.950 -0.412 0.000 2.134 374 F HA -0.183 4.344 4.527 0.000 0.000 0.299 374 F C 1.707 177.337 175.800 -0.283 0.000 1.097 374 F CA 1.417 59.134 58.000 -0.471 0.000 1.264 374 F CB -0.158 38.256 39.000 -0.978 0.000 1.001 374 F HN 0.027 nan 8.300 nan 0.000 0.479 375 N N 0.589 119.240 118.700 -0.082 0.000 2.364 375 N HA -0.116 4.625 4.740 0.001 0.000 0.183 375 N C 1.783 177.214 175.510 -0.132 0.000 1.022 375 N CA 1.041 54.048 53.050 -0.072 0.000 0.883 375 N CB -0.623 37.869 38.487 0.008 0.000 0.965 375 N HN 0.392 nan 8.380 nan 0.000 0.438 376 A N 0.344 123.076 122.820 -0.146 0.000 2.121 376 A HA 0.012 4.333 4.320 0.001 0.000 0.218 376 A C 2.046 179.520 177.584 -0.183 0.000 1.154 376 A CA 0.524 52.485 52.037 -0.128 0.000 0.679 376 A CB -0.439 18.502 19.000 -0.099 0.000 0.795 376 A HN 0.233 nan 8.150 nan 0.000 0.458 377 L N -1.112 119.927 121.223 -0.306 0.000 2.376 377 L HA -0.053 4.288 4.340 0.001 0.000 0.219 377 L C 0.327 177.020 176.870 -0.295 0.000 1.133 377 L CA 0.714 55.337 54.840 -0.362 0.000 0.816 377 L CB -0.601 41.105 42.059 -0.588 0.000 0.933 377 L HN 0.495 nan 8.230 nan 0.000 0.449 378 E N 0.471 120.544 120.200 -0.212 0.000 2.389 378 E HA -0.210 4.141 4.350 0.001 0.000 0.243 378 E C -0.235 176.329 176.600 -0.060 0.000 1.154 378 E CA 0.003 56.347 56.400 -0.094 0.000 0.723 378 E CB -1.651 28.035 29.700 -0.023 0.000 1.261 378 E HN 0.439 nan 8.360 nan 0.000 0.390 379 L N 1.086 122.212 121.223 -0.163 0.000 2.436 379 L HA 0.259 4.600 4.340 0.001 0.000 0.265 379 L C 0.872 177.745 176.870 0.005 0.000 1.168 379 L CA -0.155 54.620 54.840 -0.108 0.000 0.815 379 L CB 0.326 42.258 42.059 -0.211 0.000 1.109 379 L HN 0.136 nan 8.230 nan 0.000 0.462 380 D N -1.371 119.048 120.400 0.031 0.000 2.414 380 D HA 0.158 4.798 4.640 0.001 0.000 0.241 380 D C 0.268 176.536 176.300 -0.054 0.000 1.008 380 D CA -0.696 53.306 54.000 0.003 0.000 1.001 380 D CB 0.788 41.578 40.800 -0.017 0.000 1.277 380 D HN 0.342 nan 8.370 nan 0.000 0.538 381 D N -0.128 120.252 120.400 -0.034 0.000 2.157 381 D HA -0.255 4.386 4.640 0.001 0.000 0.191 381 D C 1.922 177.988 176.300 -0.390 0.000 1.004 381 D CA 2.583 56.498 54.000 -0.141 0.000 0.854 381 D CB -0.347 40.588 40.800 0.225 0.000 0.936 381 D HN 0.542 nan 8.370 nan 0.000 0.446 382 S N 0.700 116.088 115.700 -0.521 0.000 2.382 382 S HA -0.160 4.311 4.470 0.001 0.000 0.228 382 S C 1.516 175.943 174.600 -0.289 0.000 1.027 382 S CA 1.122 58.878 58.200 -0.740 0.000 0.991 382 S CB -0.100 62.519 63.200 -0.970 0.000 0.823 382 S HN 0.095 nan 8.310 nan 0.000 0.469 383 D N 1.957 122.252 120.400 -0.175 0.000 2.117 383 D HA 0.038 4.678 4.640 0.001 0.000 0.198 383 D C 2.049 178.360 176.300 0.017 0.000 0.982 383 D CA 0.984 54.957 54.000 -0.045 0.000 0.828 383 D CB -0.399 40.395 40.800 -0.010 0.000 0.967 383 D HN 0.389 nan 8.370 nan 0.000 0.464 384 L N 0.912 122.118 121.223 -0.030 0.000 2.141 384 L HA -0.106 4.235 4.340 0.001 0.000 0.209 384 L C 2.596 179.491 176.870 0.041 0.000 1.094 384 L CA 0.818 55.715 54.840 0.094 0.000 0.763 384 L CB -0.404 41.686 42.059 0.051 0.000 0.908 384 L HN -0.039 nan 8.230 nan 0.000 0.437 385 A N 0.675 123.357 122.820 -0.230 0.000 1.883 385 A HA -0.207 4.113 4.320 0.001 0.000 0.217 385 A C 2.181 179.898 177.584 0.222 0.000 1.186 385 A CA 1.797 53.790 52.037 -0.073 0.000 0.624 385 A CB -0.665 18.304 19.000 -0.051 0.000 0.822 385 A HN 0.394 nan 8.150 nan 0.000 0.444 386 I N -2.087 118.601 120.570 0.197 0.000 2.353 386 I HA -0.141 4.029 4.170 0.001 0.000 0.248 386 I C 2.313 178.594 176.117 0.274 0.000 1.119 386 I CA 1.103 62.546 61.300 0.239 0.000 1.417 386 I CB -0.361 37.750 38.000 0.186 0.000 1.078 386 I HN 0.405 nan 8.210 nan 0.000 0.421 387 F N 2.844 122.873 119.950 0.131 0.000 2.102 387 F HA -0.216 4.312 4.527 0.001 0.000 0.298 387 F C 2.264 178.155 175.800 0.152 0.000 1.105 387 F CA 1.826 59.913 58.000 0.146 0.000 1.239 387 F CB -0.421 38.668 39.000 0.148 0.000 0.991 387 F HN 0.039 nan 8.300 nan 0.000 0.474 388 I N -0.975 119.553 120.570 -0.070 0.000 2.493 388 I HA 0.000 4.171 4.170 0.001 0.000 0.254 388 I C 2.333 178.453 176.117 0.006 0.000 1.160 388 I CA 1.233 62.423 61.300 -0.183 0.000 1.445 388 I CB -1.367 36.605 38.000 -0.046 0.000 1.086 388 I HN 0.107 nan 8.210 nan 0.000 0.433 389 A N 1.537 124.468 122.820 0.186 0.000 1.930 389 A HA -0.060 4.260 4.320 0.001 0.000 0.217 389 A C 2.434 180.059 177.584 0.068 0.000 1.175 389 A CA 1.871 54.018 52.037 0.184 0.000 0.627 389 A CB -0.997 18.135 19.000 0.220 0.000 0.815 389 A HN 0.315 nan 8.150 nan 0.000 0.443 390 V N 0.741 120.681 119.914 0.043 0.000 2.343 390 V HA -0.241 3.879 4.120 0.001 0.000 0.247 390 V C 2.447 178.519 176.094 -0.037 0.000 1.051 390 V CA 1.651 63.972 62.300 0.036 0.000 1.036 390 V CB -0.654 31.230 31.823 0.103 0.000 0.654 390 V HN 0.505 nan 8.190 nan 0.000 0.451 391 I N 0.030 120.497 120.570 -0.172 0.000 2.091 391 I HA -0.269 3.901 4.170 0.001 0.000 0.239 391 I C 2.387 178.471 176.117 -0.054 0.000 1.061 391 I CA 2.064 63.262 61.300 -0.170 0.000 1.317 391 I CB -1.113 36.712 38.000 -0.291 0.000 1.031 391 I HN 0.256 nan 8.210 nan 0.000 0.401 392 I N 0.337 120.889 120.570 -0.031 0.000 2.163 392 I HA -0.251 3.920 4.170 0.001 0.000 0.243 392 I C 1.220 177.381 176.117 0.072 0.000 1.085 392 I CA 0.890 62.199 61.300 0.016 0.000 1.347 392 I CB -0.304 37.681 38.000 -0.026 0.000 1.044 392 I HN 0.106 nan 8.210 nan 0.000 0.408 393 L N 2.175 123.443 121.223 0.074 0.000 2.437 393 L HA 0.148 4.489 4.340 0.001 0.000 0.243 393 L C -0.038 176.870 176.870 0.062 0.000 1.346 393 L CA 0.688 55.588 54.840 0.100 0.000 1.233 393 L CB -1.088 41.036 42.059 0.109 0.000 1.436 393 L HN 0.081 nan 8.230 nan 0.000 0.416 394 S N 0.204 115.932 115.700 0.047 0.000 2.448 394 S HA 0.347 4.818 4.470 0.001 0.000 0.320 394 S C 1.339 175.943 174.600 0.006 0.000 1.071 394 S CA -0.466 57.748 58.200 0.022 0.000 1.113 394 S CB 1.673 64.877 63.200 0.008 0.000 0.972 394 S HN 0.650 nan 8.310 nan 0.000 0.465 395 G N 1.511 110.315 108.800 0.006 0.000 2.708 395 G HA2 -0.071 3.890 3.960 0.001 0.000 0.210 395 G HA3 -0.071 3.890 3.960 0.001 0.000 0.210 395 G C 0.272 175.156 174.900 -0.028 0.000 1.141 395 G CA 0.226 45.322 45.100 -0.007 0.000 0.788 395 G HN 0.568 nan 8.290 nan 0.000 0.531 396 D N -0.189 120.188 120.400 -0.038 0.000 2.342 396 D HA 0.127 4.767 4.640 0.001 0.000 0.221 396 D C 0.851 177.080 176.300 -0.119 0.000 1.101 396 D CA -0.238 53.727 54.000 -0.059 0.000 0.837 396 D CB 0.350 41.127 40.800 -0.039 0.000 0.938 396 D HN -0.024 nan 8.370 nan 0.000 0.508 397 R N 1.275 121.685 120.500 -0.149 0.000 2.543 397 R HA 0.251 4.592 4.340 0.001 0.000 0.277 397 R C -2.363 173.741 176.300 -0.327 0.000 1.074 397 R CA -1.794 54.118 56.100 -0.314 0.000 1.076 397 R CB -0.575 29.570 30.300 -0.258 0.000 0.993 397 R HN -0.007 nan 8.270 nan 0.000 0.459 398 P HA 0.089 nan 4.420 nan 0.000 0.271 398 P C 0.584 177.796 177.300 -0.147 0.000 1.220 398 P CA 0.589 63.525 63.100 -0.274 0.000 0.768 398 P CB 0.654 32.205 31.700 -0.249 0.000 0.848 399 G N 2.277 111.042 108.800 -0.059 0.000 2.176 399 G HA2 -0.244 3.716 3.960 0.001 0.000 0.253 399 G HA3 -0.244 3.716 3.960 0.001 0.000 0.253 399 G C 0.038 174.931 174.900 -0.012 0.000 0.979 399 G CA -0.518 44.576 45.100 -0.010 0.000 0.641 399 G HN 0.462 nan 8.290 nan 0.000 0.530 400 L N 1.036 122.238 121.223 -0.036 0.000 2.513 400 L HA 0.184 4.524 4.340 0.001 0.000 0.272 400 L C 2.187 179.045 176.870 -0.020 0.000 1.187 400 L CA -0.342 54.483 54.840 -0.026 0.000 0.895 400 L CB 0.481 42.518 42.059 -0.037 0.000 1.147 400 L HN 0.155 nan 8.230 nan 0.000 0.483 401 L N 2.634 123.847 121.223 -0.017 0.000 2.023 401 L HA -0.043 4.297 4.340 0.001 0.000 0.205 401 L C 0.965 177.824 176.870 -0.019 0.000 1.073 401 L CA 1.069 55.900 54.840 -0.016 0.000 0.745 401 L CB -0.226 41.823 42.059 -0.017 0.000 0.900 401 L HN 0.647 nan 8.230 nan 0.000 0.435 402 N N -0.491 118.195 118.700 -0.024 0.000 2.696 402 N HA 0.180 4.921 4.740 0.001 0.000 0.246 402 N C 0.440 175.938 175.510 -0.021 0.000 1.057 402 N CA -0.077 52.959 53.050 -0.022 0.000 0.867 402 N CB 1.743 40.214 38.487 -0.027 0.000 1.141 402 N HN -0.201 nan 8.380 nan 0.000 0.517 403 V N 2.906 122.810 119.914 -0.017 0.000 2.358 403 V HA -0.142 3.979 4.120 0.001 0.000 0.246 403 V C 2.535 178.625 176.094 -0.007 0.000 1.047 403 V CA 1.161 63.453 62.300 -0.013 0.000 1.035 403 V CB -0.284 31.532 31.823 -0.013 0.000 0.658 403 V HN 0.573 nan 8.190 nan 0.000 0.452 404 K N 0.312 120.708 120.400 -0.007 0.000 2.034 404 K HA -0.212 4.108 4.320 0.001 0.000 0.214 404 K C 0.164 176.763 176.600 -0.002 0.000 1.051 404 K CA 2.401 58.687 56.287 -0.003 0.000 0.931 404 K CB -1.557 30.941 32.500 -0.004 0.000 0.715 404 K HN 0.364 nan 8.250 nan 0.000 0.446 405 P HA -0.129 nan 4.420 nan 0.000 0.216 405 P C 1.548 178.848 177.300 -0.001 0.000 1.153 405 P CA 1.331 64.425 63.100 -0.010 0.000 0.858 405 P CB -0.018 31.667 31.700 -0.024 0.000 0.789 406 I N -0.453 120.117 120.570 -0.000 0.000 2.202 406 I HA -0.224 3.946 4.170 0.001 0.000 0.242 406 I C 2.217 178.352 176.117 0.029 0.000 1.091 406 I CA 1.512 62.822 61.300 0.018 0.000 1.368 406 I CB -0.703 37.306 38.000 0.016 0.000 1.058 406 I HN 0.002 nan 8.210 nan 0.000 0.410 407 E N 0.698 120.911 120.200 0.022 0.000 2.153 407 E HA -0.233 4.117 4.350 0.001 0.000 0.194 407 E C 1.555 178.175 176.600 0.032 0.000 0.988 407 E CA 1.192 57.608 56.400 0.028 0.000 0.811 407 E CB -0.140 29.572 29.700 0.020 0.000 0.746 407 E HN 0.476 nan 8.360 nan 0.000 0.466 408 D N 0.663 121.078 120.400 0.025 0.000 2.144 408 D HA -0.094 4.547 4.640 0.001 0.000 0.200 408 D C 1.935 178.255 176.300 0.033 0.000 0.978 408 D CA 0.776 54.791 54.000 0.025 0.000 0.833 408 D CB -0.060 40.749 40.800 0.015 0.000 0.961 408 D HN 0.207 nan 8.370 nan 0.000 0.470 409 I N 0.345 120.938 120.570 0.038 0.000 2.286 409 I HA -0.203 3.967 4.170 0.001 0.000 0.245 409 I C 2.516 178.670 176.117 0.062 0.000 1.104 409 I CA 0.772 62.102 61.300 0.050 0.000 1.397 409 I CB -0.257 37.781 38.000 0.062 0.000 1.072 409 I HN -0.017 nan 8.210 nan 0.000 0.417 410 Q N 0.810 120.649 119.800 0.065 0.000 2.124 410 Q HA -0.299 4.041 4.340 0.001 0.000 0.202 410 Q C 1.763 177.813 176.000 0.083 0.000 0.977 410 Q CA 2.312 58.161 55.803 0.077 0.000 0.850 410 Q CB -0.094 28.686 28.738 0.070 0.000 0.901 410 Q HN 0.487 nan 8.270 nan 0.000 0.429 411 D N 0.048 120.490 120.400 0.069 0.000 2.123 411 D HA -0.200 4.441 4.640 0.001 0.000 0.196 411 D C 1.712 178.052 176.300 0.067 0.000 0.992 411 D CA 1.306 55.348 54.000 0.069 0.000 0.833 411 D CB -0.156 40.675 40.800 0.051 0.000 0.954 411 D HN 0.142 nan 8.370 nan 0.000 0.455 412 N N -0.370 118.364 118.700 0.057 0.000 2.106 412 N HA -0.074 4.666 4.740 0.001 0.000 0.188 412 N C 2.069 177.617 175.510 0.063 0.000 1.029 412 N CA 0.646 53.726 53.050 0.049 0.000 0.848 412 N CB -0.151 38.361 38.487 0.041 0.000 1.007 412 N HN 0.303 nan 8.380 nan 0.000 0.423 413 L N 0.923 122.195 121.223 0.082 0.000 2.012 413 L HA -0.157 4.184 4.340 0.001 0.000 0.210 413 L C 2.399 179.343 176.870 0.122 0.000 1.073 413 L CA 0.859 55.761 54.840 0.104 0.000 0.748 413 L CB -0.497 41.631 42.059 0.115 0.000 0.891 413 L HN 0.145 nan 8.230 nan 0.000 0.431 414 L N -0.848 120.462 121.223 0.145 0.000 2.042 414 L HA -0.265 4.075 4.340 0.001 0.000 0.210 414 L C 2.744 179.662 176.870 0.080 0.000 1.076 414 L CA 1.334 56.302 54.840 0.212 0.000 0.749 414 L CB -0.527 41.687 42.059 0.258 0.000 0.893 414 L HN 0.355 nan 8.230 nan 0.000 0.432 415 Q N -0.500 119.322 119.800 0.037 0.000 2.050 415 Q HA -0.215 4.126 4.340 0.001 0.000 0.202 415 Q C 2.440 178.405 176.000 -0.058 0.000 0.980 415 Q CA 1.706 57.489 55.803 -0.034 0.000 0.840 415 Q CB -0.218 28.520 28.738 -0.002 0.000 0.898 415 Q HN 0.589 nan 8.270 nan 0.000 0.424 416 A N 0.648 123.467 122.820 -0.001 0.000 1.898 416 A HA -0.170 4.150 4.320 0.001 0.000 0.216 416 A C 2.005 179.585 177.584 -0.006 0.000 1.181 416 A CA 1.054 53.095 52.037 0.007 0.000 0.620 416 A CB -0.605 18.426 19.000 0.051 0.000 0.819 416 A HN 0.349 nan 8.150 nan 0.000 0.442 417 L N 0.225 121.463 121.223 0.026 0.000 2.017 417 L HA -0.173 4.167 4.340 0.001 0.000 0.208 417 L C 2.292 179.098 176.870 -0.107 0.000 1.073 417 L CA 2.775 57.646 54.840 0.051 0.000 0.745 417 L CB -0.784 41.408 42.059 0.221 0.000 0.894 417 L HN 0.616 nan 8.230 nan 0.000 0.432 418 E N -0.859 119.104 120.200 -0.394 0.000 2.070 418 E HA -0.300 4.051 4.350 0.001 0.000 0.197 418 E C 2.203 178.607 176.600 -0.326 0.000 1.004 418 E CA 1.877 57.831 56.400 -0.743 0.000 0.805 418 E CB -0.341 28.741 29.700 -1.030 0.000 0.744 418 E HN 0.436 nan 8.360 nan 0.000 0.451 419 L N 1.084 122.186 121.223 -0.202 0.000 2.046 419 L HA -0.194 4.147 4.340 0.001 0.000 0.208 419 L C 2.466 179.293 176.870 -0.072 0.000 1.077 419 L CA 2.140 56.912 54.840 -0.112 0.000 0.747 419 L CB -0.738 41.276 42.059 -0.074 0.000 0.896 419 L HN 0.198 nan 8.230 nan 0.000 0.432 420 Q N -0.308 119.459 119.800 -0.055 0.000 2.061 420 Q HA -0.199 4.142 4.340 0.001 0.000 0.204 420 Q C 2.084 178.085 176.000 0.002 0.000 0.984 420 Q CA 2.265 58.052 55.803 -0.025 0.000 0.846 420 Q CB -0.572 28.162 28.738 -0.008 0.000 0.902 420 Q HN 0.618 nan 8.270 nan 0.000 0.421 421 L N 0.165 121.391 121.223 0.006 0.000 2.093 421 L HA -0.126 4.214 4.340 0.001 0.000 0.208 421 L C 2.614 179.522 176.870 0.063 0.000 1.085 421 L CA 1.533 56.415 54.840 0.069 0.000 0.755 421 L CB -0.552 41.527 42.059 0.033 0.000 0.904 421 L HN 0.301 nan 8.230 nan 0.000 0.435 422 K N 0.862 121.256 120.400 -0.009 0.000 2.026 422 K HA -0.194 4.127 4.320 0.001 0.000 0.208 422 K C 2.143 178.740 176.600 -0.006 0.000 1.048 422 K CA 1.447 57.728 56.287 -0.010 0.000 0.929 422 K CB -0.095 32.378 32.500 -0.046 0.000 0.713 422 K HN 0.216 nan 8.250 nan 0.000 0.439 423 L N 0.789 121.999 121.223 -0.022 0.000 2.056 423 L HA -0.158 4.182 4.340 0.001 0.000 0.207 423 L C 2.369 179.202 176.870 -0.062 0.000 1.078 423 L CA 1.312 56.129 54.840 -0.037 0.000 0.749 423 L CB -0.443 41.591 42.059 -0.041 0.000 0.901 423 L HN 0.318 nan 8.230 nan 0.000 0.433 424 N N -1.306 117.352 118.700 -0.071 0.000 2.376 424 N HA -0.100 4.641 4.740 0.001 0.000 0.177 424 N C 0.467 175.741 175.510 -0.394 0.000 1.024 424 N CA 0.818 53.745 53.050 -0.205 0.000 0.893 424 N CB 0.300 38.673 38.487 -0.190 0.000 0.980 424 N HN 0.270 nan 8.380 nan 0.000 0.439 425 H N -1.047 117.991 119.070 -0.055 0.000 2.379 425 H HA 0.252 4.812 4.556 0.006 0.000 0.229 425 H C -1.895 173.409 175.328 -0.039 0.000 1.423 425 H CA -1.289 54.729 56.048 -0.050 0.000 1.375 425 H CB 1.608 31.336 29.762 -0.056 0.000 1.592 425 H HN 0.219 nan 8.280 nan 0.000 0.507 426 P HA -0.129 nan 4.420 nan 0.000 0.216 426 P C 1.201 178.513 177.300 0.020 0.000 1.153 426 P CA 1.123 64.231 63.100 0.014 0.000 0.848 426 P CB 0.550 32.243 31.700 -0.012 0.000 0.787 427 E N -1.094 119.118 120.200 0.019 0.000 2.511 427 E HA 0.040 4.391 4.350 0.001 0.000 0.196 427 E C 0.344 176.957 176.600 0.021 0.000 1.066 427 E CA 0.292 56.701 56.400 0.015 0.000 0.871 427 E CB -0.608 29.096 29.700 0.007 0.000 0.863 427 E HN -0.038 nan 8.360 nan 0.000 0.520 428 S N 0.377 116.101 115.700 0.039 0.000 2.464 428 S HA 0.216 4.687 4.470 0.001 0.000 0.313 428 S C -0.247 174.356 174.600 0.005 0.000 1.078 428 S CA -0.485 57.725 58.200 0.016 0.000 1.096 428 S CB 0.243 63.449 63.200 0.010 0.000 1.032 428 S HN 0.085 nan 8.310 nan 0.000 0.498 429 S N 4.037 119.736 115.700 -0.001 0.000 2.516 429 S HA 0.112 4.582 4.470 0.001 0.000 0.282 429 S C 0.443 175.045 174.600 0.002 0.000 1.286 429 S CA 0.129 58.332 58.200 0.004 0.000 1.066 429 S CB -0.048 63.153 63.200 0.002 0.000 0.884 429 S HN 0.814 nan 8.310 nan 0.000 0.491 430 Q N 1.701 121.515 119.800 0.023 0.000 2.475 430 Q HA -0.197 4.144 4.340 0.001 0.000 0.280 430 Q C 0.456 176.464 176.000 0.013 0.000 1.234 430 Q CA 0.581 56.406 55.803 0.035 0.000 0.873 430 Q CB -1.985 26.762 28.738 0.016 0.000 1.256 430 Q HN 0.795 nan 8.270 nan 0.000 0.475 431 L N -0.754 120.472 121.223 0.005 0.000 2.056 431 L HA -0.072 4.268 4.340 0.001 0.000 0.207 431 L C 1.812 178.683 176.870 0.002 0.000 1.078 431 L CA 2.138 56.942 54.840 -0.059 0.000 0.749 431 L CB -0.587 41.395 42.059 -0.128 0.000 0.901 431 L HN 0.360 nan 8.230 nan 0.000 0.433 432 F N 0.842 120.743 119.950 -0.081 0.000 2.065 432 F HA -0.255 4.271 4.527 -0.001 0.000 0.298 432 F C 2.324 178.106 175.800 -0.030 0.000 1.112 432 F CA 1.873 59.844 58.000 -0.048 0.000 1.212 432 F CB -1.025 37.966 39.000 -0.014 0.000 0.975 432 F HN 0.166 nan 8.300 nan 0.000 0.476 433 A N 0.124 122.859 122.820 -0.142 0.000 1.898 433 A HA -0.176 4.145 4.320 0.001 0.000 0.216 433 A C 2.280 179.768 177.584 -0.159 0.000 1.181 433 A CA 1.653 53.549 52.037 -0.235 0.000 0.620 433 A CB -0.685 18.259 19.000 -0.094 0.000 0.819 433 A HN 0.461 nan 8.150 nan 0.000 0.442 434 K N -0.935 119.401 120.400 -0.107 0.000 2.211 434 K HA -0.077 4.243 4.320 0.001 0.000 0.203 434 K C 1.804 178.333 176.600 -0.118 0.000 1.050 434 K CA 1.151 57.380 56.287 -0.098 0.000 0.945 434 K CB -0.247 32.194 32.500 -0.099 0.000 0.732 434 K HN 0.433 nan 8.250 nan 0.000 0.451 435 L N 1.079 122.205 121.223 -0.162 0.000 2.095 435 L HA -0.052 4.289 4.340 0.001 0.000 0.204 435 L C 1.784 178.616 176.870 -0.064 0.000 1.080 435 L CA 1.360 56.081 54.840 -0.198 0.000 0.759 435 L CB -0.291 41.597 42.059 -0.284 0.000 0.914 435 L HN 0.043 nan 8.230 nan 0.000 0.439 436 L N -0.650 120.519 121.223 -0.090 0.000 2.131 436 L HA -0.204 4.137 4.340 0.001 0.000 0.210 436 L C 2.596 179.496 176.870 0.051 0.000 1.092 436 L CA 1.151 55.989 54.840 -0.003 0.000 0.759 436 L CB -0.723 41.228 42.059 -0.180 0.000 0.903 436 L HN 0.389 nan 8.230 nan 0.000 0.435 437 Q N -0.011 119.796 119.800 0.010 0.000 2.226 437 Q HA -0.165 4.176 4.340 0.001 0.000 0.204 437 Q C 1.930 178.001 176.000 0.119 0.000 0.975 437 Q CA 0.803 56.633 55.803 0.044 0.000 0.866 437 Q CB -0.144 28.605 28.738 0.018 0.000 0.915 437 Q HN 0.414 nan 8.270 nan 0.000 0.440 438 K N 0.672 121.183 120.400 0.184 0.000 2.280 438 K HA -0.043 4.277 4.320 0.001 0.000 0.202 438 K C 1.767 178.561 176.600 0.323 0.000 1.047 438 K CA 0.828 57.323 56.287 0.347 0.000 0.942 438 K CB -0.152 32.675 32.500 0.545 0.000 0.739 438 K HN 0.334 nan 8.250 nan 0.000 0.457 439 M N 0.318 120.080 119.600 0.270 0.000 2.446 439 M HA -0.115 4.366 4.480 0.001 0.000 0.263 439 M C 1.607 177.967 176.300 0.101 0.000 1.066 439 M CA 1.235 56.655 55.300 0.200 0.000 1.087 439 M CB -0.287 32.421 32.600 0.181 0.000 1.406 439 M HN 0.023 nan 8.290 nan 0.000 0.459 440 T N -0.272 114.339 114.554 0.095 0.000 2.896 440 T HA -0.082 4.269 4.350 0.001 0.000 0.263 440 T C 1.308 176.025 174.700 0.029 0.000 1.050 440 T CA 0.960 63.094 62.100 0.055 0.000 1.140 440 T CB -0.192 68.709 68.868 0.055 0.000 0.877 440 T HN 0.411 nan 8.240 nan 0.000 0.457 441 D N 1.400 121.829 120.400 0.049 0.000 2.117 441 D HA -0.025 4.616 4.640 0.001 0.000 0.197 441 D C 2.145 178.305 176.300 -0.234 0.000 0.987 441 D CA 0.863 54.852 54.000 -0.018 0.000 0.829 441 D CB -0.104 40.795 40.800 0.165 0.000 0.961 441 D HN 0.319 nan 8.370 nan 0.000 0.460 442 L N 0.552 121.608 121.223 -0.278 0.000 2.017 442 L HA -0.181 4.159 4.340 0.001 0.000 0.208 442 L C 2.668 179.474 176.870 -0.106 0.000 1.073 442 L CA 0.861 55.522 54.840 -0.299 0.000 0.745 442 L CB -0.317 41.649 42.059 -0.156 0.000 0.894 442 L HN -0.075 nan 8.230 nan 0.000 0.432 443 R N 0.281 120.761 120.500 -0.035 0.000 2.096 443 R HA -0.244 4.097 4.340 0.001 0.000 0.240 443 R C 2.284 178.582 176.300 -0.003 0.000 1.139 443 R CA 1.809 57.918 56.100 0.014 0.000 0.952 443 R CB -0.531 29.785 30.300 0.027 0.000 0.854 443 R HN 0.259 nan 8.270 nan 0.000 0.436 444 Q N 0.286 120.065 119.800 -0.035 0.000 2.061 444 Q HA -0.088 4.252 4.340 0.001 0.000 0.204 444 Q C 1.985 177.944 176.000 -0.069 0.000 0.984 444 Q CA 2.206 57.985 55.803 -0.039 0.000 0.846 444 Q CB -0.332 28.383 28.738 -0.038 0.000 0.902 444 Q HN 0.538 nan 8.270 nan 0.000 0.421 445 I N -0.567 119.914 120.570 -0.147 0.000 2.264 445 I HA -0.278 3.892 4.170 0.001 0.000 0.248 445 I C 2.060 178.087 176.117 -0.149 0.000 1.111 445 I CA 0.939 62.092 61.300 -0.246 0.000 1.382 445 I CB -0.338 37.353 38.000 -0.515 0.000 1.060 445 I HN 0.086 nan 8.210 nan 0.000 0.418 446 V N 0.441 120.354 119.914 -0.001 0.000 2.307 446 V HA -0.263 3.857 4.120 0.001 0.000 0.245 446 V C 2.512 178.670 176.094 0.107 0.000 1.045 446 V CA 2.467 64.863 62.300 0.159 0.000 1.024 446 V CB -0.958 30.974 31.823 0.181 0.000 0.651 446 V HN 0.459 nan 8.190 nan 0.000 0.449 447 T N -0.378 114.208 114.554 0.053 0.000 2.720 447 T HA -0.248 4.103 4.350 0.001 0.000 0.268 447 T C 1.824 176.526 174.700 0.003 0.000 1.037 447 T CA 1.886 64.005 62.100 0.032 0.000 1.144 447 T CB -0.257 68.621 68.868 0.016 0.000 0.864 447 T HN 0.572 nan 8.240 nan 0.000 0.444 448 E N -0.313 119.879 120.200 -0.013 0.000 2.072 448 E HA -0.160 4.190 4.350 0.001 0.000 0.191 448 E C 2.107 178.680 176.600 -0.044 0.000 0.985 448 E CA 0.961 57.334 56.400 -0.045 0.000 0.801 448 E CB -0.147 29.517 29.700 -0.060 0.000 0.750 448 E HN 0.573 nan 8.360 nan 0.000 0.452 449 H N 0.372 119.400 119.070 -0.070 0.000 2.319 449 H HA -0.130 4.427 4.556 0.002 0.000 0.299 449 H C 1.924 177.203 175.328 -0.081 0.000 1.092 449 H CA 1.883 57.919 56.048 -0.021 0.000 1.302 449 H CB -0.240 29.575 29.762 0.087 0.000 1.373 449 H HN -0.046 nan 8.280 nan 0.000 0.497 450 V N 0.839 120.684 119.914 -0.115 0.000 2.332 450 V HA -0.320 3.800 4.120 0.001 0.000 0.248 450 V C 2.386 178.346 176.094 -0.225 0.000 1.055 450 V CA 2.255 64.420 62.300 -0.226 0.000 1.038 450 V CB -0.639 31.139 31.823 -0.075 0.000 0.651 450 V HN 0.549 nan 8.190 nan 0.000 0.450 451 Q N -0.733 118.967 119.800 -0.166 0.000 2.030 451 Q HA -0.241 4.100 4.340 0.001 0.000 0.204 451 Q C 2.314 178.178 176.000 -0.227 0.000 0.986 451 Q CA 1.856 57.562 55.803 -0.163 0.000 0.843 451 Q CB -0.394 28.265 28.738 -0.131 0.000 0.904 451 Q HN 0.504 nan 8.270 nan 0.000 0.420 452 L N 0.463 121.504 121.223 -0.302 0.000 2.131 452 L HA -0.128 4.213 4.340 0.001 0.000 0.210 452 L C 1.977 178.622 176.870 -0.375 0.000 1.092 452 L CA 1.263 55.848 54.840 -0.425 0.000 0.759 452 L CB -0.413 41.242 42.059 -0.673 0.000 0.903 452 L HN 0.173 nan 8.230 nan 0.000 0.435 453 L N -0.866 120.153 121.223 -0.340 0.000 2.141 453 L HA -0.186 4.154 4.340 0.001 0.000 0.209 453 L C 2.505 179.243 176.870 -0.219 0.000 1.094 453 L CA 1.581 56.261 54.840 -0.267 0.000 0.763 453 L CB -0.492 41.286 42.059 -0.467 0.000 0.908 453 L HN 0.408 nan 8.230 nan 0.000 0.437 454 Q N -1.629 118.044 119.800 -0.211 0.000 2.079 454 Q HA -0.161 4.179 4.340 0.001 0.000 0.200 454 Q C 2.186 178.102 176.000 -0.140 0.000 0.974 454 Q CA 1.677 57.391 55.803 -0.149 0.000 0.840 454 Q CB -0.133 28.530 28.738 -0.124 0.000 0.898 454 Q HN 0.394 nan 8.270 nan 0.000 0.430 455 V N 1.346 121.155 119.914 -0.175 0.000 2.332 455 V HA -0.278 3.843 4.120 0.001 0.000 0.248 455 V C 2.217 178.210 176.094 -0.167 0.000 1.055 455 V CA 1.330 63.530 62.300 -0.167 0.000 1.038 455 V CB -0.555 31.143 31.823 -0.209 0.000 0.651 455 V HN 0.365 nan 8.190 nan 0.000 0.450 456 I N 0.391 120.830 120.570 -0.217 0.000 2.163 456 I HA -0.277 3.894 4.170 0.001 0.000 0.243 456 I C 2.454 178.495 176.117 -0.126 0.000 1.085 456 I CA 1.944 63.107 61.300 -0.228 0.000 1.347 456 I CB -1.342 36.457 38.000 -0.335 0.000 1.044 456 I HN 0.403 nan 8.210 nan 0.000 0.408 457 K N 1.284 121.624 120.400 -0.100 0.000 2.218 457 K HA -0.208 4.112 4.320 0.001 0.000 0.205 457 K C 1.961 178.539 176.600 -0.037 0.000 1.046 457 K CA 1.544 57.801 56.287 -0.049 0.000 0.933 457 K CB 0.126 32.600 32.500 -0.043 0.000 0.728 457 K HN 0.345 nan 8.250 nan 0.000 0.454 458 K N -0.872 119.497 120.400 -0.052 0.000 2.244 458 K HA -0.007 4.314 4.320 0.001 0.000 0.200 458 K C 2.019 178.600 176.600 -0.031 0.000 1.052 458 K CA 1.324 57.588 56.287 -0.038 0.000 0.980 458 K CB 0.271 32.744 32.500 -0.045 0.000 0.838 458 K HN 0.263 nan 8.250 nan 0.000 0.481 459 T N -1.146 113.383 114.554 -0.041 0.000 3.088 459 T HA 0.033 4.384 4.350 0.001 0.000 0.259 459 T C 0.567 175.268 174.700 0.002 0.000 1.122 459 T CA 0.515 62.602 62.100 -0.022 0.000 1.095 459 T CB 0.113 68.963 68.868 -0.030 0.000 0.930 459 T HN -0.123 nan 8.240 nan 0.000 0.508 460 E N 1.775 121.973 120.200 -0.003 0.000 3.303 460 E HA 0.279 4.629 4.350 0.001 0.000 0.215 460 E C 0.937 177.549 176.600 0.020 0.000 1.181 460 E CA -0.177 56.238 56.400 0.024 0.000 0.998 460 E CB 0.705 30.433 29.700 0.046 0.000 1.312 460 E HN 0.451 nan 8.360 nan 0.000 0.412 461 T N -2.001 112.563 114.554 0.016 0.000 3.118 461 T HA -0.109 4.241 4.350 0.001 0.000 0.260 461 T C 0.916 175.631 174.700 0.025 0.000 1.139 461 T CA 0.616 62.727 62.100 0.017 0.000 1.085 461 T CB 0.042 68.916 68.868 0.011 0.000 0.934 461 T HN 0.276 nan 8.240 nan 0.000 0.518 462 D N 0.100 120.518 120.400 0.030 0.000 2.388 462 D HA 0.156 4.796 4.640 0.001 0.000 0.221 462 D C 0.305 176.634 176.300 0.048 0.000 1.133 462 D CA -0.425 53.595 54.000 0.033 0.000 0.831 462 D CB -0.014 40.802 40.800 0.026 0.000 0.962 462 D HN 0.418 nan 8.370 nan 0.000 0.502 463 M N 1.702 121.339 119.600 0.061 0.000 2.311 463 M HA 0.269 4.750 4.480 0.001 0.000 0.325 463 M C -0.856 175.504 176.300 0.100 0.000 1.061 463 M CA -0.446 54.909 55.300 0.092 0.000 0.957 463 M CB 2.065 34.736 32.600 0.119 0.000 1.646 463 M HN -0.069 nan 8.290 nan 0.000 0.434 464 S N 4.109 119.874 115.700 0.107 0.000 2.646 464 S HA 0.766 5.236 4.470 0.001 0.000 0.276 464 S C -0.884 173.805 174.600 0.148 0.000 1.222 464 S CA -0.921 57.340 58.200 0.103 0.000 1.014 464 S CB 1.908 65.149 63.200 0.069 0.000 0.991 464 S HN 0.705 nan 8.310 nan 0.000 0.533 465 L N 1.994 123.304 121.223 0.145 0.000 2.385 465 L HA 0.409 4.749 4.340 0.001 0.000 0.273 465 L C -0.435 176.548 176.870 0.188 0.000 0.990 465 L CA -0.503 54.454 54.840 0.194 0.000 0.821 465 L CB 1.558 43.746 42.059 0.217 0.000 1.279 465 L HN 0.968 nan 8.230 nan 0.000 0.412 466 H N 6.263 125.394 119.070 0.102 0.000 3.125 466 H HA 0.054 4.611 4.556 0.001 0.000 0.310 466 H C -1.898 173.471 175.328 0.068 0.000 0.980 466 H CA -0.980 55.112 56.048 0.072 0.000 1.422 466 H CB 1.097 30.890 29.762 0.053 0.000 1.432 466 H HN 0.501 nan 8.280 nan 0.000 0.577 467 P HA -0.238 nan 4.420 nan 0.000 0.216 467 P C 1.839 179.277 177.300 0.230 0.000 1.154 467 P CA 0.992 64.224 63.100 0.220 0.000 0.865 467 P CB 0.181 31.954 31.700 0.120 0.000 0.789 468 L N -0.860 120.560 121.223 0.327 0.000 2.013 468 L HA -0.199 4.142 4.340 0.001 0.000 0.212 468 L C 2.184 179.026 176.870 -0.047 0.000 1.073 468 L CA 1.919 56.769 54.840 0.016 0.000 0.753 468 L CB -1.390 40.507 42.059 -0.269 0.000 0.890 468 L HN -0.089 nan 8.230 nan 0.000 0.432 469 L N -1.265 119.943 121.223 -0.024 0.000 2.141 469 L HA -0.204 4.137 4.340 0.001 0.000 0.209 469 L C 2.640 179.537 176.870 0.046 0.000 1.094 469 L CA 1.095 55.920 54.840 -0.026 0.000 0.763 469 L CB -0.639 41.499 42.059 0.133 0.000 0.908 469 L HN 0.414 nan 8.230 nan 0.000 0.437 470 Q N -0.164 119.728 119.800 0.153 0.000 2.084 470 Q HA -0.258 4.082 4.340 0.001 0.000 0.202 470 Q C 2.107 178.163 176.000 0.093 0.000 0.978 470 Q CA 1.532 57.443 55.803 0.180 0.000 0.844 470 Q CB -0.097 28.731 28.738 0.149 0.000 0.898 470 Q HN 0.312 nan 8.270 nan 0.000 0.426 471 E N 0.930 121.153 120.200 0.039 0.000 2.265 471 E HA -0.133 4.218 4.350 0.001 0.000 0.196 471 E C 1.542 178.111 176.600 -0.050 0.000 0.996 471 E CA 0.843 57.246 56.400 0.005 0.000 0.832 471 E CB -0.100 29.601 29.700 0.002 0.000 0.756 471 E HN 0.357 nan 8.360 nan 0.000 0.491 472 I N -0.955 119.539 120.570 -0.127 0.000 2.277 472 I HA -0.206 3.965 4.170 0.001 0.000 0.243 472 I C 1.363 177.333 176.117 -0.246 0.000 1.094 472 I CA 0.769 61.924 61.300 -0.241 0.000 1.393 472 I CB -0.209 37.580 38.000 -0.352 0.000 1.078 472 I HN 0.115 nan 8.210 nan 0.000 0.417 473 Y N 0.626 120.908 120.300 -0.031 0.000 2.616 473 Y HA -0.093 4.458 4.550 0.000 0.000 0.296 473 Y C 1.739 177.603 175.900 -0.059 0.000 1.154 473 Y CA 0.358 58.423 58.100 -0.059 0.000 1.325 473 Y CB -0.244 38.204 38.460 -0.021 0.000 1.007 473 Y HN 0.039 nan 8.280 nan 0.000 0.542 474 K N 2.213 122.653 120.400 0.068 0.000 3.025 474 K HA -0.033 4.288 4.320 0.001 0.000 0.260 474 K C -0.741 175.863 176.600 0.007 0.000 1.023 474 K CA -0.033 56.279 56.287 0.042 0.000 1.194 474 K CB -0.606 31.915 32.500 0.035 0.000 1.094 474 K HN 0.377 nan 8.250 nan 0.000 0.460 475 D N 0.000 120.386 120.400 -0.023 0.000 6.856 475 D HA 0.000 4.641 4.640 0.001 0.000 0.175 475 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 475 D CB 0.000 40.606 40.800 -0.323 0.000 0.688 475 D HN 0.000 nan 8.370 nan 0.000 0.683