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 2hkl_1_B DATA FIRST_RESID 217 DATA SEQUENCE KEQLASMNAI ANVKATYSIN GETFQIPSSD IMSWLTYNDG KVDLDTEQVR DATA SEQUENCE QYVTDLGTKY NTSTNDTKFK STKRGEVTVP VGTYSWTIQT DSETEALKKA DATA SEQUENCE ILAGQDFTRS PIVQGGTTAD HPLIEDTYIE VDLENQHMWY YKDGKVALET DATA SEQUENCE DIVSGKPTTP TPAGVFYVWN KEEDATLKGT NXXGTPYESP VNYWMPIDWT DATA SEQUENCE GVGIHDSDWQ PEYGGDLWKT RGSHGSINTP PSVMKELFGM VEKGTPVLVF 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 217 K HA 0.000 nan 4.320 nan 0.000 0.191 217 K C 0.000 176.589 176.600 -0.018 0.000 0.988 217 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 217 K CB 0.000 32.525 32.500 0.042 0.000 1.064 218 E N 1.193 121.392 120.200 -0.002 0.000 2.501 218 E HA -0.236 4.115 4.350 0.001 0.000 0.203 218 E C 0.599 177.201 176.600 0.003 0.000 1.072 218 E CA 1.436 57.833 56.400 -0.004 0.000 0.885 218 E CB -0.167 29.535 29.700 0.003 0.000 0.813 218 E HN 0.537 nan 8.360 nan 0.000 0.556 219 Q N 0.511 120.321 119.800 0.017 0.000 2.415 219 Q HA 0.069 4.410 4.340 0.001 0.000 0.206 219 Q C 1.732 177.738 176.000 0.010 0.000 0.946 219 Q CA 0.099 55.927 55.803 0.041 0.000 0.951 219 Q CB -0.037 28.767 28.738 0.110 0.000 1.026 219 Q HN 0.376 nan 8.270 nan 0.000 0.510 220 L N 0.176 121.372 121.223 -0.044 0.000 2.209 220 L HA 0.065 4.406 4.340 0.001 0.000 0.207 220 L C 2.482 179.330 176.870 -0.036 0.000 1.094 220 L CA 0.745 55.537 54.840 -0.080 0.000 0.790 220 L CB -0.349 41.644 42.059 -0.110 0.000 0.932 220 L HN 0.345 nan 8.230 nan 0.000 0.447 221 A N -0.777 122.031 122.820 -0.020 0.000 1.969 221 A HA -0.188 4.133 4.320 0.001 0.000 0.218 221 A C 2.530 180.116 177.584 0.002 0.000 1.169 221 A CA 1.816 53.847 52.037 -0.010 0.000 0.635 221 A CB -0.459 18.537 19.000 -0.007 0.000 0.810 221 A HN 0.336 nan 8.150 nan 0.000 0.445 222 S N -0.639 115.069 115.700 0.012 0.000 2.355 222 S HA -0.161 4.309 4.470 0.001 0.000 0.222 222 S C 2.103 176.722 174.600 0.031 0.000 1.031 222 S CA 1.736 59.951 58.200 0.026 0.000 0.993 222 S CB -0.413 62.811 63.200 0.041 0.000 0.859 222 S HN 0.547 nan 8.310 nan 0.000 0.453 223 M N 1.624 121.242 119.600 0.031 0.000 2.159 223 M HA -0.107 4.374 4.480 0.001 0.000 0.263 223 M C 2.311 178.622 176.300 0.017 0.000 1.063 223 M CA 1.446 56.767 55.300 0.034 0.000 1.110 223 M CB -0.587 32.029 32.600 0.026 0.000 1.374 223 M HN 0.438 nan 8.290 nan 0.000 0.411 224 N N 0.842 119.543 118.700 0.003 0.000 2.120 224 N HA -0.130 4.610 4.740 0.001 0.000 0.188 224 N C 1.647 177.159 175.510 0.003 0.000 1.024 224 N CA 1.748 54.796 53.050 -0.003 0.000 0.852 224 N CB 0.041 38.522 38.487 -0.010 0.000 1.003 224 N HN 0.322 nan 8.380 nan 0.000 0.424 225 A N 1.753 124.578 122.820 0.009 0.000 1.865 225 A HA -0.097 4.224 4.320 0.001 0.000 0.217 225 A C 2.440 180.038 177.584 0.023 0.000 1.191 225 A CA 1.148 53.193 52.037 0.014 0.000 0.623 225 A CB -0.777 18.233 19.000 0.017 0.000 0.826 225 A HN 0.358 nan 8.150 nan 0.000 0.444 226 I N -0.149 120.440 120.570 0.032 0.000 2.127 226 I HA -0.327 3.844 4.170 0.001 0.000 0.241 226 I C 2.930 179.068 176.117 0.034 0.000 1.075 226 I CA 1.277 62.605 61.300 0.047 0.000 1.334 226 I CB -0.492 37.544 38.000 0.060 0.000 1.040 226 I HN 0.367 nan 8.210 nan 0.000 0.405 227 A N 0.253 123.083 122.820 0.017 0.000 2.139 227 A HA -0.203 4.118 4.320 0.001 0.000 0.221 227 A C 1.866 179.437 177.584 -0.023 0.000 1.159 227 A CA 1.732 53.764 52.037 -0.010 0.000 0.662 227 A CB -0.662 18.329 19.000 -0.014 0.000 0.796 227 A HN 0.545 nan 8.150 nan 0.000 0.463 228 N N -0.802 117.892 118.700 -0.010 0.000 2.205 228 N HA 0.094 4.835 4.740 0.001 0.000 0.201 228 N C 0.155 175.657 175.510 -0.013 0.000 1.128 228 N CA 0.006 53.046 53.050 -0.016 0.000 0.867 228 N CB 0.742 39.222 38.487 -0.012 0.000 0.996 228 N HN 0.283 nan 8.380 nan 0.000 0.503 229 V N 2.087 122.004 119.914 0.006 0.000 2.872 229 V HA -0.010 4.111 4.120 0.001 0.000 0.307 229 V C 0.032 176.105 176.094 -0.034 0.000 1.072 229 V CA 0.234 62.545 62.300 0.018 0.000 1.148 229 V CB 0.512 32.389 31.823 0.091 0.000 0.954 229 V HN 0.042 nan 8.190 nan 0.000 0.490 230 K N 6.244 126.599 120.400 -0.075 0.000 2.299 230 K HA 0.555 4.876 4.320 0.001 0.000 0.268 230 K C -0.308 176.083 176.600 -0.348 0.000 1.075 230 K CA -0.188 56.008 56.287 -0.152 0.000 0.936 230 K CB 1.355 33.782 32.500 -0.123 0.000 1.228 230 K HN 0.772 nan 8.250 nan 0.000 0.454 231 A N 2.949 125.525 122.820 -0.407 0.000 2.343 231 A HA 0.227 4.548 4.320 0.001 0.000 0.305 231 A C -0.121 177.070 177.584 -0.655 0.000 1.308 231 A CA -0.174 51.352 52.037 -0.852 0.000 0.949 231 A CB 0.161 18.940 19.000 -0.367 0.000 1.148 231 A HN 0.507 nan 8.150 nan 0.000 0.545 232 T N 3.070 117.133 114.554 -0.817 0.000 2.771 232 T HA 0.473 4.824 4.350 0.001 0.000 0.281 232 T C -0.948 173.409 174.700 -0.572 0.000 0.982 232 T CA 0.187 61.971 62.100 -0.525 0.000 0.978 232 T CB 0.228 68.877 68.868 -0.365 0.000 0.930 232 T HN 0.451 nan 8.240 nan 0.000 0.447 233 Y N 1.422 121.336 120.300 -0.643 0.000 2.387 233 Y HA 0.547 5.098 4.550 0.001 0.000 0.330 233 Y C 0.603 176.150 175.900 -0.589 0.000 1.133 233 Y CA -0.675 57.036 58.100 -0.649 0.000 1.152 233 Y CB 1.950 39.815 38.460 -0.991 0.000 1.215 233 Y HN 0.537 nan 8.280 nan 0.000 0.466 234 S N 4.597 120.221 115.700 -0.127 0.000 2.774 234 S HA 0.665 5.136 4.470 0.001 0.000 0.297 234 S C -1.367 173.161 174.600 -0.121 0.000 1.143 234 S CA -0.466 57.661 58.200 -0.122 0.000 1.090 234 S CB -0.396 62.748 63.200 -0.092 0.000 1.019 234 S HN 0.518 nan 8.310 nan 0.000 0.482 235 I N 4.119 124.586 120.570 -0.172 0.000 2.466 235 I HA 0.410 4.580 4.170 0.001 0.000 0.289 235 I C 0.252 176.294 176.117 -0.125 0.000 1.026 235 I CA -0.886 60.254 61.300 -0.266 0.000 1.078 235 I CB 1.751 39.387 38.000 -0.607 0.000 1.249 235 I HN 0.650 nan 8.210 nan 0.000 0.429 236 N N 4.663 123.356 118.700 -0.011 0.000 2.716 236 N HA -0.215 4.526 4.740 0.001 0.000 0.250 236 N C 0.865 176.431 175.510 0.092 0.000 1.033 236 N CA 1.449 54.585 53.050 0.144 0.000 0.727 236 N CB -0.632 38.064 38.487 0.347 0.000 0.950 236 N HN 1.177 nan 8.380 nan 0.000 0.541 237 G N -1.443 107.380 108.800 0.039 0.000 2.179 237 G HA2 -0.302 3.659 3.960 0.001 0.000 0.260 237 G HA3 -0.302 3.659 3.960 0.001 0.000 0.260 237 G C -0.189 174.753 174.900 0.071 0.000 0.977 237 G CA 0.566 45.702 45.100 0.060 0.000 0.641 237 G HN 0.604 nan 8.290 nan 0.000 0.533 238 E N 0.388 120.636 120.200 0.081 0.000 2.179 238 E HA 0.585 4.936 4.350 0.001 0.000 0.275 238 E C -0.562 176.118 176.600 0.135 0.000 0.945 238 E CA -0.351 56.134 56.400 0.141 0.000 0.792 238 E CB 1.511 31.361 29.700 0.250 0.000 1.125 238 E HN 0.104 nan 8.360 nan 0.000 0.397 239 T N 3.196 117.840 114.554 0.150 0.000 2.829 239 T HA 0.639 4.990 4.350 0.001 0.000 0.280 239 T C -1.006 173.820 174.700 0.210 0.000 0.999 239 T CA -0.603 61.539 62.100 0.071 0.000 0.983 239 T CB 0.347 69.219 68.868 0.008 0.000 0.968 239 T HN 0.423 nan 8.240 nan 0.000 0.446 240 F N -0.151 119.831 119.950 0.053 0.000 2.741 240 F HA 0.626 5.154 4.527 0.001 0.000 0.311 240 F C -1.337 174.507 175.800 0.073 0.000 1.149 240 F CA -1.330 56.711 58.000 0.068 0.000 0.930 240 F CB 1.328 40.392 39.000 0.106 0.000 1.312 240 F HN 0.330 nan 8.300 nan 0.000 0.450 241 Q N 1.879 121.821 119.800 0.237 0.000 2.274 241 Q HA 0.587 4.928 4.340 0.001 0.000 0.260 241 Q C -0.711 175.464 176.000 0.292 0.000 0.974 241 Q CA -1.072 54.794 55.803 0.104 0.000 0.876 241 Q CB 2.674 31.426 28.738 0.022 0.000 1.297 241 Q HN 0.652 nan 8.270 nan 0.000 0.446 242 I N 4.479 125.175 120.570 0.211 0.000 2.587 242 I HA 0.057 4.228 4.170 0.001 0.000 0.284 242 I C -1.991 174.144 176.117 0.029 0.000 1.134 242 I CA -1.705 59.735 61.300 0.233 0.000 1.410 242 I CB 0.327 38.396 38.000 0.116 0.000 1.392 242 I HN 0.288 nan 8.210 nan 0.000 0.545 243 P HA -0.062 nan 4.420 nan 0.000 0.261 243 P C 0.797 177.995 177.300 -0.170 0.000 1.183 243 P CA 0.156 63.222 63.100 -0.056 0.000 0.761 243 P CB 0.557 32.234 31.700 -0.038 0.000 0.785 244 S N 2.002 117.625 115.700 -0.129 0.000 2.419 244 S HA -0.207 4.264 4.470 0.001 0.000 0.235 244 S C 1.901 176.381 174.600 -0.199 0.000 1.019 244 S CA 1.518 59.625 58.200 -0.154 0.000 0.982 244 S CB -1.227 61.916 63.200 -0.095 0.000 0.789 244 S HN 0.527 nan 8.310 nan 0.000 0.490 245 S N 2.052 117.646 115.700 -0.177 0.000 2.382 245 S HA -0.168 4.302 4.470 0.001 0.000 0.228 245 S C 1.528 175.949 174.600 -0.297 0.000 1.027 245 S CA 1.169 59.264 58.200 -0.176 0.000 0.991 245 S CB -0.710 62.422 63.200 -0.114 0.000 0.823 245 S HN 0.513 nan 8.310 nan 0.000 0.469 246 D N 1.761 121.894 120.400 -0.445 0.000 2.117 246 D HA 0.011 4.652 4.640 0.001 0.000 0.197 246 D C 2.005 177.485 176.300 -1.367 0.000 0.987 246 D CA 1.281 54.771 54.000 -0.850 0.000 0.829 246 D CB -0.326 39.892 40.800 -0.969 0.000 0.961 246 D HN 0.467 nan 8.370 nan 0.000 0.460 247 I N 0.788 120.763 120.570 -0.991 0.000 2.142 247 I HA -0.260 3.911 4.170 0.001 0.000 0.240 247 I C 2.593 178.537 176.117 -0.289 0.000 1.078 247 I CA 0.877 61.801 61.300 -0.626 0.000 1.343 247 I CB -0.248 37.575 38.000 -0.294 0.000 1.046 247 I HN -0.061 nan 8.210 nan 0.000 0.405 248 M N -0.127 119.337 119.600 -0.225 0.000 2.195 248 M HA -0.235 4.246 4.480 0.001 0.000 0.260 248 M C 2.509 178.764 176.300 -0.076 0.000 1.066 248 M CA 1.862 57.098 55.300 -0.106 0.000 1.089 248 M CB -0.571 31.974 32.600 -0.093 0.000 1.377 248 M HN 0.257 nan 8.290 nan 0.000 0.411 249 S N -0.392 115.211 115.700 -0.161 0.000 2.402 249 S HA -0.112 4.358 4.470 0.001 0.000 0.229 249 S C 1.454 176.130 174.600 0.127 0.000 1.021 249 S CA 0.796 58.962 58.200 -0.056 0.000 0.974 249 S CB -0.160 62.970 63.200 -0.116 0.000 0.800 249 S HN 0.583 nan 8.310 nan 0.000 0.484 250 W N 1.603 122.904 121.300 0.003 0.000 2.658 250 W HA 0.394 5.055 4.660 0.001 0.000 0.263 250 W C 0.874 177.404 176.519 0.018 0.000 1.274 250 W CA -0.990 56.360 57.345 0.008 0.000 1.343 250 W CB -1.356 28.102 29.460 -0.004 0.000 1.106 250 W HN 0.223 nan 8.180 nan 0.000 0.615 251 L N 1.377 122.730 121.223 0.217 0.000 2.573 251 L HA -0.040 4.301 4.340 0.001 0.000 0.290 251 L C 0.454 177.406 176.870 0.137 0.000 1.247 251 L CA 1.352 56.282 54.840 0.150 0.000 0.876 251 L CB 0.238 42.355 42.059 0.097 0.000 1.123 251 L HN -0.224 nan 8.230 nan 0.000 0.505 252 T N 2.572 117.205 114.554 0.131 0.000 2.956 252 T HA 0.406 4.757 4.350 0.001 0.000 0.312 252 T C -1.776 173.017 174.700 0.155 0.000 1.151 252 T CA -0.437 61.734 62.100 0.118 0.000 1.024 252 T CB 1.256 70.168 68.868 0.074 0.000 1.140 252 T HN 0.385 nan 8.240 nan 0.000 0.473 253 Y N 3.521 123.837 120.300 0.027 0.000 2.332 253 Y HA 0.559 5.110 4.550 0.001 0.000 0.325 253 Y C -1.030 174.880 175.900 0.016 0.000 1.054 253 Y CA -0.643 57.468 58.100 0.020 0.000 1.119 253 Y CB 1.027 39.497 38.460 0.017 0.000 1.168 253 Y HN 0.572 nan 8.280 nan 0.000 0.439 254 N N 5.787 124.212 118.700 -0.458 0.000 2.406 254 N HA 0.162 4.903 4.740 0.001 0.000 0.283 254 N C -1.788 173.514 175.510 -0.347 0.000 1.074 254 N CA -0.540 52.350 53.050 -0.266 0.000 0.916 254 N CB 2.161 40.581 38.487 -0.113 0.000 1.639 254 N HN 0.812 nan 8.380 nan 0.000 0.485 255 D N 1.389 121.654 120.400 -0.223 0.000 2.697 255 D HA -0.183 4.458 4.640 0.001 0.000 0.238 255 D C 0.927 177.088 176.300 -0.231 0.000 1.152 255 D CA 1.345 55.249 54.000 -0.160 0.000 0.666 255 D CB -1.014 39.721 40.800 -0.107 0.000 1.037 255 D HN 1.071 nan 8.370 nan 0.000 0.423 256 G N 0.059 108.642 108.800 -0.362 0.000 2.180 256 G HA2 -0.375 3.586 3.960 0.001 0.000 0.263 256 G HA3 -0.375 3.586 3.960 0.001 0.000 0.263 256 G C 0.211 174.890 174.900 -0.368 0.000 0.989 256 G CA 1.064 46.003 45.100 -0.269 0.000 0.692 256 G HN 0.501 nan 8.290 nan 0.000 0.526 257 K N 0.035 120.100 120.400 -0.559 0.000 2.274 257 K HA 0.580 4.901 4.320 0.001 0.000 0.262 257 K C 0.066 176.489 176.600 -0.295 0.000 0.961 257 K CA -0.865 55.239 56.287 -0.304 0.000 0.833 257 K CB 2.675 35.062 32.500 -0.188 0.000 1.102 257 K HN 0.018 nan 8.250 nan 0.000 0.436 258 V N 3.008 122.891 119.914 -0.051 0.000 2.607 258 V HA 0.245 4.366 4.120 0.001 0.000 0.289 258 V C 0.096 176.209 176.094 0.031 0.000 1.053 258 V CA 0.075 62.423 62.300 0.079 0.000 0.996 258 V CB 1.268 33.183 31.823 0.153 0.000 0.995 258 V HN 0.861 nan 8.190 nan 0.000 0.476 259 D N 2.181 122.612 120.400 0.051 0.000 3.145 259 D HA 0.529 5.170 4.640 0.001 0.000 0.345 259 D C -1.638 174.704 176.300 0.070 0.000 1.391 259 D CA -0.387 53.636 54.000 0.037 0.000 0.930 259 D CB 1.400 42.202 40.800 0.002 0.000 1.451 259 D HN 0.328 nan 8.370 nan 0.000 0.555 260 L N 0.946 122.202 121.223 0.056 0.000 2.409 260 L HA 0.320 4.661 4.340 0.001 0.000 0.262 260 L C -0.576 176.310 176.870 0.026 0.000 0.992 260 L CA -0.927 53.966 54.840 0.087 0.000 0.817 260 L CB 2.075 44.191 42.059 0.095 0.000 1.350 260 L HN 0.322 nan 8.230 nan 0.000 0.411 261 D N 1.371 121.795 120.400 0.041 0.000 2.357 261 D HA -0.011 4.629 4.640 0.001 0.000 0.265 261 D C 1.018 177.257 176.300 -0.101 0.000 1.334 261 D CA 0.265 54.261 54.000 -0.007 0.000 0.984 261 D CB 1.020 41.844 40.800 0.042 0.000 1.077 261 D HN 0.546 nan 8.370 nan 0.000 0.514 262 T N 3.045 117.550 114.554 -0.082 0.000 2.649 262 T HA -0.268 4.082 4.350 0.001 0.000 0.268 262 T C 1.598 176.225 174.700 -0.121 0.000 1.036 262 T CA 1.583 63.620 62.100 -0.105 0.000 1.157 262 T CB -0.041 68.789 68.868 -0.063 0.000 0.861 262 T HN 0.588 nan 8.240 nan 0.000 0.445 263 E N 0.669 120.821 120.200 -0.080 0.000 2.038 263 E HA -0.232 4.119 4.350 0.001 0.000 0.195 263 E C 2.350 178.897 176.600 -0.089 0.000 1.000 263 E CA 1.382 57.746 56.400 -0.061 0.000 0.803 263 E CB -0.089 29.596 29.700 -0.025 0.000 0.750 263 E HN 0.603 nan 8.360 nan 0.000 0.448 264 Q N -0.216 119.511 119.800 -0.121 0.000 2.119 264 Q HA -0.123 4.218 4.340 0.001 0.000 0.201 264 Q C 2.351 178.091 176.000 -0.433 0.000 0.972 264 Q CA 1.446 57.157 55.803 -0.153 0.000 0.847 264 Q CB 0.132 28.843 28.738 -0.044 0.000 0.903 264 Q HN 0.231 nan 8.270 nan 0.000 0.433 265 V N 0.814 120.308 119.914 -0.698 0.000 2.427 265 V HA -0.232 3.889 4.120 0.001 0.000 0.248 265 V C 2.277 178.189 176.094 -0.303 0.000 1.051 265 V CA 1.745 63.532 62.300 -0.855 0.000 1.048 265 V CB -0.523 30.869 31.823 -0.718 0.000 0.666 265 V HN 0.291 nan 8.190 nan 0.000 0.456 266 R N -0.127 120.264 120.500 -0.181 0.000 2.115 266 R HA -0.220 4.121 4.340 0.001 0.000 0.230 266 R C 2.358 178.645 176.300 -0.021 0.000 1.111 266 R CA 1.651 57.709 56.100 -0.070 0.000 0.976 266 R CB -0.119 30.148 30.300 -0.055 0.000 0.870 266 R HN 0.491 nan 8.270 nan 0.000 0.445 267 Q N -0.401 119.389 119.800 -0.015 0.000 2.079 267 Q HA -0.207 4.133 4.340 0.001 0.000 0.200 267 Q C 1.640 177.693 176.000 0.089 0.000 0.974 267 Q CA 1.788 57.613 55.803 0.037 0.000 0.840 267 Q CB -0.563 28.210 28.738 0.059 0.000 0.898 267 Q HN 0.469 nan 8.270 nan 0.000 0.430 268 Y N -0.319 119.978 120.300 -0.005 0.000 2.097 268 Y HA -0.225 4.326 4.550 0.001 0.000 0.282 268 Y C 1.975 177.912 175.900 0.061 0.000 1.152 268 Y CA 1.965 60.119 58.100 0.090 0.000 1.136 268 Y CB -0.348 38.216 38.460 0.173 0.000 0.975 268 Y HN 0.014 nan 8.280 nan 0.000 0.498 269 V N -0.829 119.161 119.914 0.126 0.000 2.407 269 V HA -0.316 3.805 4.120 0.001 0.000 0.248 269 V C 2.301 178.385 176.094 -0.016 0.000 1.055 269 V CA 2.318 64.643 62.300 0.042 0.000 1.049 269 V CB -1.122 30.750 31.823 0.083 0.000 0.662 269 V HN 0.457 nan 8.190 nan 0.000 0.455 270 T N -0.223 114.328 114.554 -0.005 0.000 2.720 270 T HA -0.200 4.151 4.350 0.001 0.000 0.268 270 T C 1.658 176.335 174.700 -0.038 0.000 1.037 270 T CA 1.791 63.884 62.100 -0.011 0.000 1.144 270 T CB -0.381 68.485 68.868 -0.004 0.000 0.864 270 T HN 0.504 nan 8.240 nan 0.000 0.444 271 D N 1.048 121.406 120.400 -0.070 0.000 2.144 271 D HA -0.010 4.631 4.640 0.001 0.000 0.199 271 D C 2.131 178.347 176.300 -0.140 0.000 0.984 271 D CA 0.676 54.608 54.000 -0.112 0.000 0.834 271 D CB -0.384 40.335 40.800 -0.136 0.000 0.955 271 D HN 0.337 nan 8.370 nan 0.000 0.465 272 L N 0.514 121.637 121.223 -0.167 0.000 2.131 272 L HA -0.084 4.256 4.340 0.001 0.000 0.210 272 L C 2.525 179.452 176.870 0.095 0.000 1.092 272 L CA 1.298 56.114 54.840 -0.039 0.000 0.759 272 L CB -0.659 41.316 42.059 -0.140 0.000 0.903 272 L HN 0.090 nan 8.230 nan 0.000 0.435 273 G N -0.718 108.102 108.800 0.033 0.000 2.414 273 G HA2 -0.302 3.659 3.960 0.001 0.000 0.215 273 G HA3 -0.302 3.659 3.960 0.001 0.000 0.215 273 G C 1.684 176.592 174.900 0.014 0.000 1.188 273 G CA 1.205 46.344 45.100 0.066 0.000 0.783 273 G HN 0.379 nan 8.290 nan 0.000 0.537 274 T N -0.767 113.765 114.554 -0.037 0.000 3.007 274 T HA -0.001 4.349 4.350 0.001 0.000 0.270 274 T C 2.091 176.715 174.700 -0.127 0.000 1.107 274 T CA 1.898 63.955 62.100 -0.072 0.000 1.118 274 T CB -0.158 68.668 68.868 -0.069 0.000 0.889 274 T HN 0.437 nan 8.240 nan 0.000 0.506 275 K N -1.311 118.988 120.400 -0.168 0.000 2.202 275 K HA 0.077 4.398 4.320 0.001 0.000 0.201 275 K C 1.121 177.444 176.600 -0.462 0.000 1.051 275 K CA 0.639 56.704 56.287 -0.370 0.000 0.977 275 K CB 0.098 32.270 32.500 -0.545 0.000 0.792 275 K HN 0.481 nan 8.250 nan 0.000 0.469 276 Y N 0.401 120.673 120.300 -0.047 0.000 2.426 276 Y HA 0.259 4.810 4.550 0.001 0.000 0.249 276 Y C -0.090 175.740 175.900 -0.117 0.000 1.103 276 Y CA -0.835 57.265 58.100 0.000 0.000 1.256 276 Y CB 0.311 38.868 38.460 0.161 0.000 1.208 276 Y HN -0.088 nan 8.280 nan 0.000 0.519 277 N N 1.437 120.143 118.700 0.010 0.000 2.365 277 N HA -0.064 4.677 4.740 0.001 0.000 0.265 277 N C 1.206 176.400 175.510 -0.526 0.000 1.288 277 N CA 0.996 53.898 53.050 -0.248 0.000 0.869 277 N CB 0.933 39.369 38.487 -0.086 0.000 1.071 277 N HN 0.350 nan 8.380 nan 0.000 0.480 278 T N -2.271 111.633 114.554 -1.083 0.000 3.160 278 T HA -0.076 4.275 4.350 0.001 0.000 0.257 278 T C 1.466 175.845 174.700 -0.535 0.000 1.147 278 T CA 0.608 62.198 62.100 -0.849 0.000 1.064 278 T CB -0.127 68.014 68.868 -1.212 0.000 0.949 278 T HN 0.406 nan 8.240 nan 0.000 0.526 279 S N 1.092 116.539 115.700 -0.421 0.000 2.524 279 S HA 0.055 4.526 4.470 0.001 0.000 0.216 279 S C 1.689 176.195 174.600 -0.157 0.000 0.987 279 S CA 0.411 58.474 58.200 -0.228 0.000 0.909 279 S CB -0.333 62.784 63.200 -0.137 0.000 0.781 279 S HN 0.706 nan 8.310 nan 0.000 0.521 280 T N -2.215 112.234 114.554 -0.176 0.000 3.192 280 T HA 0.386 4.737 4.350 0.001 0.000 0.295 280 T C -0.427 174.191 174.700 -0.137 0.000 0.947 280 T CA -0.589 61.436 62.100 -0.125 0.000 0.916 280 T CB -0.500 68.313 68.868 -0.091 0.000 1.169 280 T HN 0.229 nan 8.240 nan 0.000 0.540 281 N N 1.876 120.467 118.700 -0.181 0.000 2.296 281 N HA 0.486 5.226 4.740 0.001 0.000 0.294 281 N C -1.375 174.031 175.510 -0.173 0.000 1.033 281 N CA -0.718 52.231 53.050 -0.169 0.000 0.839 281 N CB 1.500 39.877 38.487 -0.182 0.000 1.395 281 N HN 0.122 nan 8.380 nan 0.000 0.479 282 D N 0.498 120.815 120.400 -0.137 0.000 2.369 282 D HA 0.157 4.798 4.640 0.001 0.000 0.241 282 D C -0.067 176.156 176.300 -0.128 0.000 1.271 282 D CA 0.502 54.424 54.000 -0.131 0.000 0.942 282 D CB 0.620 41.360 40.800 -0.100 0.000 1.129 282 D HN 0.293 nan 8.370 nan 0.000 0.476 283 T N 0.840 115.321 114.554 -0.123 0.000 2.812 283 T HA 0.247 4.598 4.350 0.001 0.000 0.282 283 T C 0.083 174.740 174.700 -0.071 0.000 0.990 283 T CA -0.799 61.241 62.100 -0.100 0.000 0.960 283 T CB 1.251 70.050 68.868 -0.115 0.000 0.948 283 T HN 0.046 nan 8.240 nan 0.000 0.438 284 K N 2.369 122.737 120.400 -0.053 0.000 2.368 284 K HA 0.359 4.680 4.320 0.001 0.000 0.282 284 K C -0.911 175.684 176.600 -0.010 0.000 1.035 284 K CA -0.237 56.021 56.287 -0.049 0.000 0.973 284 K CB 0.514 32.978 32.500 -0.060 0.000 0.957 284 K HN 0.431 nan 8.250 nan 0.000 0.474 285 F N 2.679 122.476 119.950 -0.255 0.000 2.529 285 F HA 0.259 4.787 4.527 0.001 0.000 0.320 285 F C -0.634 174.962 175.800 -0.341 0.000 1.118 285 F CA -1.137 56.662 58.000 -0.335 0.000 0.915 285 F CB 1.316 40.049 39.000 -0.446 0.000 1.161 285 F HN 0.253 nan 8.300 nan 0.000 0.445 286 K N 5.080 124.877 120.400 -1.005 0.000 2.231 286 K HA 0.293 4.614 4.320 0.001 0.000 0.275 286 K C 0.121 175.956 176.600 -1.275 0.000 1.105 286 K CA -0.355 55.423 56.287 -0.849 0.000 0.931 286 K CB 0.433 32.595 32.500 -0.563 0.000 1.296 286 K HN 0.686 nan 8.250 nan 0.000 0.446 287 S N 1.196 116.324 115.700 -0.953 0.000 2.608 287 S HA 0.064 4.535 4.470 0.001 0.000 0.261 287 S C 1.202 175.555 174.600 -0.411 0.000 1.314 287 S CA -0.411 57.416 58.200 -0.621 0.000 0.992 287 S CB 1.210 64.315 63.200 -0.158 0.000 0.935 287 S HN 0.439 nan 8.310 nan 0.000 0.564 288 T N 1.314 115.633 114.554 -0.390 0.000 2.812 288 T HA 0.032 4.382 4.350 0.001 0.000 0.264 288 T C 1.460 176.033 174.700 -0.213 0.000 1.042 288 T CA 1.235 63.063 62.100 -0.453 0.000 1.140 288 T CB -0.242 67.968 68.868 -1.096 0.000 0.870 288 T HN 0.661 nan 8.240 nan 0.000 0.445 289 K N -0.011 120.344 120.400 -0.075 0.000 2.370 289 K HA 0.237 4.558 4.320 0.001 0.000 0.194 289 K C 1.850 178.494 176.600 0.074 0.000 1.070 289 K CA 0.099 56.428 56.287 0.070 0.000 0.998 289 K CB 0.486 33.119 32.500 0.221 0.000 0.911 289 K HN 0.063 nan 8.250 nan 0.000 0.533 290 R N 0.813 121.368 120.500 0.091 0.000 2.432 290 R HA 0.203 4.544 4.340 0.001 0.000 0.260 290 R C 0.528 176.832 176.300 0.006 0.000 0.935 290 R CA 0.388 56.540 56.100 0.086 0.000 1.080 290 R CB 1.020 31.435 30.300 0.192 0.000 1.155 290 R HN 0.236 nan 8.270 nan 0.000 0.531 291 G N 2.169 110.931 108.800 -0.064 0.000 2.542 291 G HA2 -0.326 3.635 3.960 0.001 0.000 0.235 291 G HA3 -0.326 3.635 3.960 0.001 0.000 0.235 291 G C -0.797 173.998 174.900 -0.174 0.000 1.286 291 G CA -0.339 44.696 45.100 -0.108 0.000 0.904 291 G HN 0.333 nan 8.290 nan 0.000 0.577 292 E N -0.250 119.857 120.200 -0.155 0.000 2.200 292 E HA 0.546 4.896 4.350 0.001 0.000 0.283 292 E C 0.606 177.124 176.600 -0.137 0.000 1.015 292 E CA -0.320 55.968 56.400 -0.186 0.000 0.819 292 E CB 1.148 30.754 29.700 -0.157 0.000 1.081 292 E HN 1.224 nan 8.360 nan 0.000 0.397 293 V N 0.813 120.627 119.914 -0.167 0.000 3.145 293 V HA 0.657 4.778 4.120 0.001 0.000 0.311 293 V C -0.378 175.659 176.094 -0.096 0.000 1.238 293 V CA -0.833 61.401 62.300 -0.111 0.000 1.066 293 V CB 1.987 33.735 31.823 -0.125 0.000 1.144 293 V HN 0.590 nan 8.190 nan 0.000 0.465 294 T N 1.290 115.807 114.554 -0.063 0.000 2.842 294 T HA 0.575 4.926 4.350 0.001 0.000 0.308 294 T C -0.412 174.255 174.700 -0.056 0.000 1.041 294 T CA -0.224 61.840 62.100 -0.060 0.000 0.964 294 T CB 0.959 69.797 68.868 -0.049 0.000 0.972 294 T HN 0.679 nan 8.240 nan 0.000 0.460 295 V N 6.589 126.450 119.914 -0.089 0.000 2.583 295 V HA 0.272 4.393 4.120 0.001 0.000 0.287 295 V C -2.020 174.005 176.094 -0.115 0.000 1.051 295 V CA -1.926 60.315 62.300 -0.099 0.000 1.010 295 V CB 0.713 32.419 31.823 -0.195 0.000 0.988 295 V HN 0.629 nan 8.190 nan 0.000 0.478 296 P HA 0.168 nan 4.420 nan 0.000 0.274 296 P C -0.315 176.875 177.300 -0.184 0.000 1.237 296 P CA -0.366 62.665 63.100 -0.114 0.000 0.793 296 P CB 0.468 32.126 31.700 -0.069 0.000 0.977 297 V N 1.838 121.656 119.914 -0.160 0.000 2.644 297 V HA 0.213 4.334 4.120 0.001 0.000 0.305 297 V C 1.258 177.218 176.094 -0.222 0.000 1.053 297 V CA 1.640 63.830 62.300 -0.184 0.000 1.186 297 V CB -0.371 31.370 31.823 -0.137 0.000 0.895 297 V HN 0.858 nan 8.190 nan 0.000 0.490 298 G N 2.888 111.517 108.800 -0.286 0.000 3.257 298 G HA2 0.441 4.402 3.960 0.001 0.000 0.205 298 G HA3 0.441 4.402 3.960 0.001 0.000 0.205 298 G C 0.933 175.768 174.900 -0.108 0.000 1.234 298 G CA 0.375 45.241 45.100 -0.389 0.000 0.918 298 G HN 0.671 nan 8.290 nan 0.000 0.602 299 T N -2.758 111.803 114.554 0.012 0.000 2.985 299 T HA 0.015 4.365 4.350 0.001 0.000 0.266 299 T C 0.733 175.573 174.700 0.234 0.000 1.076 299 T CA 0.664 62.800 62.100 0.059 0.000 1.135 299 T CB -0.234 68.396 68.868 -0.396 0.000 0.890 299 T HN 0.204 nan 8.240 nan 0.000 0.480 300 Y N 3.711 124.036 120.300 0.042 0.000 2.486 300 Y HA 0.489 5.040 4.550 0.001 0.000 0.348 300 Y C 0.253 176.061 175.900 -0.153 0.000 1.000 300 Y CA -0.773 57.254 58.100 -0.122 0.000 1.253 300 Y CB 0.051 38.458 38.460 -0.088 0.000 1.140 300 Y HN 0.516 nan 8.280 nan 0.000 0.526 301 S N 5.196 120.655 115.700 -0.402 0.000 2.663 301 S HA 0.622 5.093 4.470 0.001 0.000 0.264 301 S C -1.578 172.866 174.600 -0.260 0.000 1.112 301 S CA -1.150 56.772 58.200 -0.463 0.000 0.823 301 S CB 1.299 64.304 63.200 -0.326 0.000 1.111 301 S HN 0.860 nan 8.310 nan 0.000 0.476 302 W N -0.683 120.507 121.300 -0.184 0.000 3.118 302 W HA 0.728 5.389 4.660 0.002 0.000 0.328 302 W C -1.871 174.602 176.519 -0.076 0.000 1.239 302 W CA -0.939 56.329 57.345 -0.128 0.000 1.176 302 W CB 1.012 30.383 29.460 -0.150 0.000 1.433 302 W HN 0.731 nan 8.180 nan 0.000 0.562 303 T N 2.376 117.139 114.554 0.349 0.000 2.921 303 T HA 0.381 4.732 4.350 0.001 0.000 0.297 303 T C -0.158 174.685 174.700 0.237 0.000 1.013 303 T CA -0.615 61.632 62.100 0.245 0.000 0.990 303 T CB 1.863 70.794 68.868 0.104 0.000 1.023 303 T HN 0.287 nan 8.240 nan 0.000 0.447 304 I N 3.274 123.987 120.570 0.237 0.000 2.618 304 I HA 0.036 4.206 4.170 0.001 0.000 0.284 304 I C 0.535 176.701 176.117 0.081 0.000 1.146 304 I CA -0.193 61.187 61.300 0.134 0.000 1.425 304 I CB 0.579 38.653 38.000 0.123 0.000 1.383 304 I HN 0.371 nan 8.210 nan 0.000 0.562 305 Q N 5.966 125.798 119.800 0.053 0.000 2.472 305 Q HA 0.127 4.468 4.340 0.001 0.000 0.227 305 Q C 1.144 177.163 176.000 0.033 0.000 1.156 305 Q CA -0.028 55.797 55.803 0.037 0.000 0.924 305 Q CB 0.540 29.294 28.738 0.025 0.000 1.354 305 Q HN 0.695 nan 8.270 nan 0.000 0.525 306 T N 1.579 116.152 114.554 0.031 0.000 2.592 306 T HA -0.209 4.142 4.350 0.001 0.000 0.267 306 T C 1.014 175.724 174.700 0.017 0.000 1.060 306 T CA 1.907 64.022 62.100 0.025 0.000 1.167 306 T CB 0.076 68.954 68.868 0.017 0.000 0.863 306 T HN 0.500 nan 8.240 nan 0.000 0.431 307 D N 0.755 121.160 120.400 0.009 0.000 2.097 307 D HA -0.049 4.592 4.640 0.001 0.000 0.195 307 D C 2.565 178.866 176.300 0.001 0.000 0.989 307 D CA 1.229 55.229 54.000 0.001 0.000 0.827 307 D CB -0.388 40.410 40.800 -0.003 0.000 0.966 307 D HN 0.342 nan 8.370 nan 0.000 0.456 308 S N 0.893 116.596 115.700 0.006 0.000 2.348 308 S HA -0.148 4.322 4.470 0.001 0.000 0.221 308 S C 1.799 176.406 174.600 0.011 0.000 1.033 308 S CA 0.844 59.046 58.200 0.003 0.000 1.010 308 S CB -0.163 63.039 63.200 0.004 0.000 0.891 308 S HN 0.197 nan 8.310 nan 0.000 0.442 309 E N 1.121 121.339 120.200 0.030 0.000 2.085 309 E HA -0.110 4.241 4.350 0.001 0.000 0.194 309 E C 2.293 178.932 176.600 0.064 0.000 0.994 309 E CA 1.252 57.690 56.400 0.063 0.000 0.801 309 E CB -0.726 29.033 29.700 0.098 0.000 0.743 309 E HN 0.481 nan 8.360 nan 0.000 0.453 310 T N 1.551 116.127 114.554 0.037 0.000 2.652 310 T HA -0.153 4.198 4.350 0.001 0.000 0.267 310 T C 1.624 176.318 174.700 -0.010 0.000 1.039 310 T CA 1.352 63.458 62.100 0.010 0.000 1.153 310 T CB -0.129 68.727 68.868 -0.020 0.000 0.863 310 T HN 0.104 nan 8.240 nan 0.000 0.428 311 E N 1.153 121.343 120.200 -0.016 0.000 2.085 311 E HA -0.083 4.268 4.350 0.001 0.000 0.194 311 E C 2.522 179.100 176.600 -0.037 0.000 0.994 311 E CA 1.312 57.695 56.400 -0.029 0.000 0.801 311 E CB -0.663 29.021 29.700 -0.026 0.000 0.743 311 E HN 0.513 nan 8.360 nan 0.000 0.453 312 A N 1.315 124.118 122.820 -0.030 0.000 1.902 312 A HA -0.127 4.193 4.320 0.001 0.000 0.217 312 A C 2.339 179.873 177.584 -0.083 0.000 1.181 312 A CA 1.080 53.083 52.037 -0.057 0.000 0.623 312 A CB -0.697 18.281 19.000 -0.037 0.000 0.818 312 A HN 0.255 nan 8.150 nan 0.000 0.443 313 L N -0.680 120.537 121.223 -0.010 0.000 2.017 313 L HA -0.213 4.128 4.340 0.001 0.000 0.208 313 L C 2.565 179.425 176.870 -0.016 0.000 1.073 313 L CA 2.010 56.868 54.840 0.030 0.000 0.745 313 L CB -0.412 41.752 42.059 0.175 0.000 0.894 313 L HN 0.421 nan 8.230 nan 0.000 0.432 314 K N -0.093 120.294 120.400 -0.022 0.000 2.001 314 K HA -0.296 4.025 4.320 0.001 0.000 0.214 314 K C 2.127 178.696 176.600 -0.052 0.000 1.050 314 K CA 2.027 58.300 56.287 -0.023 0.000 0.934 314 K CB -0.234 32.243 32.500 -0.038 0.000 0.718 314 K HN 0.184 nan 8.250 nan 0.000 0.443 315 K N 0.684 121.034 120.400 -0.084 0.000 2.044 315 K HA -0.220 4.101 4.320 0.001 0.000 0.210 315 K C 2.109 178.599 176.600 -0.183 0.000 1.049 315 K CA 1.514 57.736 56.287 -0.108 0.000 0.927 315 K CB -0.168 32.268 32.500 -0.106 0.000 0.713 315 K HN 0.195 nan 8.250 nan 0.000 0.443 316 A N 1.369 123.997 122.820 -0.319 0.000 1.865 316 A HA -0.177 4.144 4.320 0.001 0.000 0.217 316 A C 2.132 179.459 177.584 -0.430 0.000 1.191 316 A CA 1.852 53.502 52.037 -0.645 0.000 0.623 316 A CB -0.704 17.476 19.000 -1.367 0.000 0.826 316 A HN 0.370 nan 8.150 nan 0.000 0.444 317 I N -0.306 120.167 120.570 -0.162 0.000 2.163 317 I HA -0.271 3.900 4.170 0.001 0.000 0.243 317 I C 2.319 178.473 176.117 0.062 0.000 1.085 317 I CA 1.261 62.628 61.300 0.112 0.000 1.347 317 I CB -0.425 37.707 38.000 0.220 0.000 1.044 317 I HN 0.284 nan 8.210 nan 0.000 0.408 318 L N 0.638 121.872 121.223 0.019 0.000 2.265 318 L HA -0.162 4.179 4.340 0.001 0.000 0.215 318 L C 2.689 179.561 176.870 0.003 0.000 1.117 318 L CA 0.882 55.735 54.840 0.021 0.000 0.782 318 L CB -0.638 41.425 42.059 0.008 0.000 0.914 318 L HN 0.247 nan 8.230 nan 0.000 0.441 319 A N 0.013 122.813 122.820 -0.033 0.000 2.172 319 A HA 0.049 4.369 4.320 0.001 0.000 0.216 319 A C 1.845 179.430 177.584 0.002 0.000 1.154 319 A CA 0.895 52.911 52.037 -0.035 0.000 0.701 319 A CB -0.789 18.160 19.000 -0.085 0.000 0.789 319 A HN 0.528 nan 8.150 nan 0.000 0.465 320 G N -1.321 107.498 108.800 0.031 0.000 2.283 320 G HA2 -0.261 3.699 3.960 0.001 0.000 0.280 320 G HA3 -0.261 3.699 3.960 0.001 0.000 0.280 320 G C -0.077 174.859 174.900 0.060 0.000 1.029 320 G CA 0.678 45.809 45.100 0.052 0.000 0.840 320 G HN 0.691 nan 8.290 nan 0.000 0.505 321 Q N -0.290 119.565 119.800 0.091 0.000 2.347 321 Q HA 0.366 4.707 4.340 0.001 0.000 0.271 321 Q C -0.857 175.253 176.000 0.182 0.000 1.064 321 Q CA -1.171 54.689 55.803 0.095 0.000 0.800 321 Q CB 1.590 30.364 28.738 0.060 0.000 1.304 321 Q HN 0.251 nan 8.270 nan 0.000 0.438 322 D N 2.084 122.545 120.400 0.103 0.000 2.515 322 D HA 0.171 4.812 4.640 0.001 0.000 0.232 322 D C -0.527 175.859 176.300 0.143 0.000 1.157 322 D CA 1.157 55.187 54.000 0.050 0.000 0.871 322 D CB 0.228 41.014 40.800 -0.023 0.000 1.200 322 D HN 0.337 nan 8.370 nan 0.000 0.466 323 F N -2.450 117.454 119.950 -0.076 0.000 2.744 323 F HA 0.535 5.063 4.527 0.001 0.000 0.311 323 F C -1.316 174.402 175.800 -0.136 0.000 1.144 323 F CA -0.933 57.009 58.000 -0.097 0.000 0.938 323 F CB 1.161 40.101 39.000 -0.099 0.000 1.292 323 F HN 0.044 nan 8.300 nan 0.000 0.444 324 T N 2.215 116.756 114.554 -0.021 0.000 2.881 324 T HA 0.748 5.098 4.350 0.001 0.000 0.290 324 T C -1.074 173.619 174.700 -0.012 0.000 1.000 324 T CA -0.927 61.083 62.100 -0.150 0.000 0.978 324 T CB 1.784 70.576 68.868 -0.127 0.000 0.997 324 T HN 0.980 nan 8.240 nan 0.000 0.443 325 R N 0.336 120.767 120.500 -0.115 0.000 2.764 325 R HA 0.841 5.182 4.340 0.001 0.000 0.270 325 R C -1.451 174.792 176.300 -0.094 0.000 1.014 325 R CA -0.937 55.118 56.100 -0.076 0.000 0.904 325 R CB 1.348 31.627 30.300 -0.035 0.000 1.236 325 R HN 0.429 nan 8.270 nan 0.000 0.466 326 S N 1.918 117.596 115.700 -0.038 0.000 2.482 326 S HA 0.525 4.996 4.470 0.001 0.000 0.303 326 S C -2.445 172.162 174.600 0.012 0.000 1.091 326 S CA -1.374 56.812 58.200 -0.023 0.000 1.057 326 S CB 1.831 64.968 63.200 -0.105 0.000 1.031 326 S HN 0.547 nan 8.310 nan 0.000 0.485 327 P HA 0.138 nan 4.420 nan 0.000 0.268 327 P C -0.692 176.570 177.300 -0.063 0.000 1.208 327 P CA -0.157 62.973 63.100 0.051 0.000 0.777 327 P CB 0.415 32.123 31.700 0.013 0.000 0.875 328 I N 2.040 122.600 120.570 -0.015 0.000 2.452 328 I HA 0.121 4.292 4.170 0.001 0.000 0.287 328 I C 0.972 177.066 176.117 -0.039 0.000 1.079 328 I CA 0.015 61.295 61.300 -0.034 0.000 1.387 328 I CB 0.630 38.627 38.000 -0.006 0.000 1.404 328 I HN 0.209 nan 8.210 nan 0.000 0.522 329 V N 3.528 123.403 119.914 -0.065 0.000 3.167 329 V HA 0.617 4.738 4.120 0.001 0.000 0.310 329 V C -1.069 175.032 176.094 0.011 0.000 1.207 329 V CA -0.766 61.523 62.300 -0.020 0.000 1.059 329 V CB 2.190 33.965 31.823 -0.080 0.000 1.079 329 V HN 0.722 nan 8.190 nan 0.000 0.446 330 Q N -0.064 119.778 119.800 0.070 0.000 2.347 330 Q HA 0.795 5.136 4.340 0.001 0.000 0.271 330 Q C -0.159 175.909 176.000 0.112 0.000 1.064 330 Q CA -0.050 55.794 55.803 0.069 0.000 0.800 330 Q CB 2.270 31.040 28.738 0.054 0.000 1.304 330 Q HN 1.623 nan 8.270 nan 0.000 0.438 331 G N -0.054 108.803 108.800 0.094 0.000 2.339 331 G HA2 0.106 4.067 3.960 0.001 0.000 0.275 331 G HA3 0.106 4.067 3.960 0.001 0.000 0.275 331 G C 0.302 175.236 174.900 0.058 0.000 1.323 331 G CA -0.253 44.903 45.100 0.094 0.000 0.927 331 G HN 0.649 nan 8.290 nan 0.000 0.486 332 G N -1.201 107.572 108.800 -0.046 0.000 2.450 332 G HA2 0.333 4.294 3.960 0.001 0.000 0.220 332 G HA3 0.333 4.294 3.960 0.001 0.000 0.220 332 G C 0.913 175.816 174.900 0.005 0.000 1.130 332 G CA 2.767 47.803 45.100 -0.107 0.000 0.760 332 G HN 1.539 nan 8.290 nan 0.000 0.557 333 T N -2.206 112.336 114.554 -0.021 0.000 2.645 333 T HA 0.517 4.868 4.350 0.001 0.000 0.300 333 T C -0.306 174.376 174.700 -0.030 0.000 1.210 333 T CA 0.172 62.319 62.100 0.077 0.000 1.034 333 T CB 1.054 70.055 68.868 0.222 0.000 1.537 333 T HN 0.252 nan 8.240 nan 0.000 0.492 334 T N -0.179 114.341 114.554 -0.056 0.000 2.897 334 T HA 0.711 5.062 4.350 0.001 0.000 0.278 334 T C 0.821 175.073 174.700 -0.747 0.000 0.981 334 T CA -0.200 61.704 62.100 -0.328 0.000 0.973 334 T CB 1.127 69.912 68.868 -0.139 0.000 1.092 334 T HN 0.770 nan 8.240 nan 0.000 0.543 335 A N 0.494 122.716 122.820 -0.997 0.000 2.462 335 A HA 0.216 4.537 4.320 0.001 0.000 0.261 335 A C 1.262 178.508 177.584 -0.564 0.000 1.323 335 A CA -0.151 51.187 52.037 -1.165 0.000 0.913 335 A CB -0.619 17.362 19.000 -1.698 0.000 1.028 335 A HN 0.860 nan 8.150 nan 0.000 0.511 336 D N 0.182 120.370 120.400 -0.354 0.000 2.336 336 D HA 0.002 4.643 4.640 0.001 0.000 0.228 336 D C 0.254 176.556 176.300 0.004 0.000 1.120 336 D CA 0.142 54.067 54.000 -0.126 0.000 0.839 336 D CB -0.398 40.382 40.800 -0.033 0.000 0.932 336 D HN 0.684 nan 8.370 nan 0.000 0.509 337 H N -3.038 116.008 119.070 -0.040 0.000 3.003 337 H HA 0.404 4.961 4.556 0.001 0.000 0.327 337 H C -3.432 171.944 175.328 0.081 0.000 1.353 337 H CA -1.779 54.283 56.048 0.023 0.000 1.142 337 H CB 0.009 29.791 29.762 0.034 0.000 1.864 337 H HN -0.315 nan 8.280 nan 0.000 0.529 338 P HA -0.050 nan 4.420 nan 0.000 0.265 338 P C 1.310 178.736 177.300 0.210 0.000 1.193 338 P CA -0.281 62.905 63.100 0.143 0.000 0.765 338 P CB 0.782 32.572 31.700 0.151 0.000 0.823 339 L N 4.663 125.986 121.223 0.166 0.000 2.043 339 L HA -0.084 4.256 4.340 0.001 0.000 0.212 339 L C 0.624 177.679 176.870 0.308 0.000 1.075 339 L CA 2.107 57.076 54.840 0.215 0.000 0.752 339 L CB -0.245 41.860 42.059 0.077 0.000 0.891 339 L HN 0.270 nan 8.230 nan 0.000 0.432 340 I N -0.094 120.596 120.570 0.200 0.000 2.378 340 I HA 0.266 4.436 4.170 0.001 0.000 0.291 340 I C 0.602 176.821 176.117 0.171 0.000 0.992 340 I CA -0.301 61.096 61.300 0.162 0.000 1.154 340 I CB 1.309 39.319 38.000 0.017 0.000 1.315 340 I HN 0.321 nan 8.210 nan 0.000 0.448 341 E N 3.913 124.245 120.200 0.220 0.000 3.770 341 E HA 0.142 4.493 4.350 0.001 0.000 0.331 341 E C -0.267 176.476 176.600 0.239 0.000 0.714 341 E CA -0.133 56.384 56.400 0.195 0.000 1.547 341 E CB 0.516 30.320 29.700 0.174 0.000 2.420 341 E HN 0.620 nan 8.360 nan 0.000 0.501 342 D N 0.005 120.540 120.400 0.225 0.000 2.620 342 D HA 0.114 4.754 4.640 0.001 0.000 0.260 342 D C -0.617 175.725 176.300 0.070 0.000 1.367 342 D CA -0.054 54.065 54.000 0.199 0.000 0.805 342 D CB 0.529 41.380 40.800 0.085 0.000 1.096 342 D HN -0.052 nan 8.370 nan 0.000 0.488 343 T N 0.997 115.640 114.554 0.149 0.000 2.965 343 T HA 0.525 4.876 4.350 0.001 0.000 0.306 343 T C -1.367 173.436 174.700 0.172 0.000 0.991 343 T CA -0.527 61.573 62.100 0.000 0.000 1.001 343 T CB 0.720 69.619 68.868 0.052 0.000 0.984 343 T HN 0.228 nan 8.240 nan 0.000 0.446 344 Y N 0.812 121.216 120.300 0.174 0.000 2.741 344 Y HA 0.695 5.246 4.550 0.001 0.000 0.339 344 Y C -1.953 174.152 175.900 0.341 0.000 1.226 344 Y CA -1.767 56.462 58.100 0.214 0.000 1.072 344 Y CB 0.688 39.231 38.460 0.138 0.000 1.331 344 Y HN 0.402 nan 8.280 nan 0.000 0.453 345 I N 2.138 123.018 120.570 0.518 0.000 2.354 345 I HA 0.318 4.488 4.170 0.001 0.000 0.292 345 I C -0.516 175.922 176.117 0.535 0.000 0.989 345 I CA -0.560 61.017 61.300 0.462 0.000 1.188 345 I CB 1.700 39.852 38.000 0.254 0.000 1.342 345 I HN 0.671 nan 8.210 nan 0.000 0.457 346 E N 6.245 126.847 120.200 0.669 0.000 2.134 346 E HA 0.433 4.784 4.350 0.001 0.000 0.278 346 E C -1.482 175.471 176.600 0.589 0.000 0.959 346 E CA -0.580 56.258 56.400 0.729 0.000 0.783 346 E CB 1.677 31.999 29.700 1.037 0.000 1.095 346 E HN 0.339 nan 8.360 nan 0.000 0.399 347 V N 5.193 125.346 119.914 0.398 0.000 2.284 347 V HA 0.093 4.213 4.120 0.001 0.000 0.274 347 V C -0.309 175.736 176.094 -0.081 0.000 1.023 347 V CA -0.846 61.552 62.300 0.162 0.000 0.808 347 V CB 1.160 33.020 31.823 0.061 0.000 1.035 347 V HN 0.668 nan 8.190 nan 0.000 0.445 348 D N 4.240 124.631 120.400 -0.015 0.000 2.374 348 D HA 0.221 4.862 4.640 0.001 0.000 0.240 348 D C 1.011 177.118 176.300 -0.322 0.000 1.229 348 D CA 0.037 53.814 54.000 -0.373 0.000 0.895 348 D CB 1.283 42.248 40.800 0.276 0.000 1.046 348 D HN 0.402 nan 8.370 nan 0.000 0.498 349 L N 2.897 123.832 121.223 -0.480 0.000 2.056 349 L HA -0.117 4.224 4.340 0.001 0.000 0.207 349 L C 2.207 178.887 176.870 -0.317 0.000 1.078 349 L CA 0.834 55.452 54.840 -0.370 0.000 0.749 349 L CB -0.165 41.673 42.059 -0.368 0.000 0.901 349 L HN 0.419 nan 8.230 nan 0.000 0.433 350 E N 0.333 120.401 120.200 -0.220 0.000 2.070 350 E HA -0.203 4.148 4.350 0.001 0.000 0.197 350 E C 1.409 177.994 176.600 -0.024 0.000 1.004 350 E CA 1.247 57.595 56.400 -0.086 0.000 0.805 350 E CB 0.078 29.779 29.700 0.002 0.000 0.744 350 E HN 0.409 nan 8.360 nan 0.000 0.451 351 N N 0.588 119.288 118.700 0.000 0.000 2.268 351 N HA -0.046 4.695 4.740 0.001 0.000 0.204 351 N C -0.310 175.221 175.510 0.036 0.000 1.124 351 N CA 0.122 53.204 53.050 0.054 0.000 0.838 351 N CB 0.752 39.316 38.487 0.128 0.000 0.994 351 N HN 0.070 nan 8.380 nan 0.000 0.489 352 Q N 0.824 120.598 119.800 -0.043 0.000 2.395 352 Q HA -0.257 4.083 4.340 0.001 0.000 0.326 352 Q C -1.097 174.907 176.000 0.006 0.000 1.302 352 Q CA 0.988 56.756 55.803 -0.058 0.000 0.949 352 Q CB -1.675 27.064 28.738 0.002 0.000 1.204 352 Q HN 0.527 nan 8.270 nan 0.000 0.444 353 H N -0.525 118.438 119.070 -0.178 0.000 2.797 353 H HA 0.783 5.340 4.556 0.001 0.000 0.372 353 H C -0.967 174.117 175.328 -0.407 0.000 1.168 353 H CA -0.642 55.189 56.048 -0.362 0.000 1.163 353 H CB 1.256 30.697 29.762 -0.534 0.000 1.778 353 H HN 0.361 nan 8.280 nan 0.000 0.551 354 M N 3.408 122.444 119.600 -0.940 0.000 2.393 354 M HA 0.341 4.821 4.480 0.001 0.000 0.299 354 M C -1.876 174.087 176.300 -0.561 0.000 1.103 354 M CA -0.405 54.610 55.300 -0.475 0.000 0.910 354 M CB 1.575 34.014 32.600 -0.267 0.000 1.659 354 M HN 0.547 nan 8.290 nan 0.000 0.445 355 W N 3.119 124.442 121.300 0.039 0.000 2.781 355 W HA 0.392 5.052 4.660 0.001 0.000 0.345 355 W C -1.549 175.035 176.519 0.109 0.000 1.085 355 W CA -0.660 56.704 57.345 0.032 0.000 1.198 355 W CB 1.643 31.178 29.460 0.125 0.000 1.423 355 W HN 0.592 nan 8.180 nan 0.000 0.532 356 Y N 2.572 122.917 120.300 0.074 0.000 2.376 356 Y HA 0.396 4.946 4.550 0.001 0.000 0.326 356 Y C -1.556 174.257 175.900 -0.144 0.000 0.970 356 Y CA -1.682 56.416 58.100 -0.003 0.000 1.248 356 Y CB 0.057 38.486 38.460 -0.052 0.000 1.117 356 Y HN 0.231 nan 8.280 nan 0.000 0.476 357 Y N 5.047 124.942 120.300 -0.675 0.000 2.308 357 Y HA 0.478 5.028 4.550 0.001 0.000 0.329 357 Y C 0.225 175.551 175.900 -0.957 0.000 1.111 357 Y CA -0.170 57.450 58.100 -0.799 0.000 1.179 357 Y CB 1.110 38.976 38.460 -0.991 0.000 1.201 357 Y HN 0.325 nan 8.280 nan 0.000 0.483 358 K N 3.699 123.770 120.400 -0.548 0.000 2.579 358 K HA 0.181 4.502 4.320 0.001 0.000 0.250 358 K C -1.019 175.488 176.600 -0.155 0.000 0.952 358 K CA -0.520 55.539 56.287 -0.380 0.000 0.857 358 K CB 0.741 33.027 32.500 -0.357 0.000 1.123 358 K HN 0.785 nan 8.250 nan 0.000 0.433 359 D N 3.101 123.453 120.400 -0.080 0.000 2.723 359 D HA -0.198 4.443 4.640 0.001 0.000 0.236 359 D C 0.644 176.941 176.300 -0.005 0.000 1.138 359 D CA 1.628 55.613 54.000 -0.025 0.000 0.676 359 D CB -1.047 39.741 40.800 -0.020 0.000 1.069 359 D HN 1.027 nan 8.370 nan 0.000 0.430 360 G N -0.556 108.253 108.800 0.015 0.000 2.162 360 G HA2 -0.359 3.601 3.960 0.001 0.000 0.260 360 G HA3 -0.359 3.601 3.960 0.001 0.000 0.260 360 G C 0.233 175.220 174.900 0.145 0.000 0.976 360 G CA 0.918 46.056 45.100 0.064 0.000 0.655 360 G HN 0.510 nan 8.290 nan 0.000 0.533 361 K N -0.217 120.234 120.400 0.085 0.000 2.371 361 K HA 0.595 4.915 4.320 0.001 0.000 0.251 361 K C 0.023 176.489 176.600 -0.223 0.000 0.934 361 K CA -1.021 55.265 56.287 -0.002 0.000 0.798 361 K CB 2.962 35.439 32.500 -0.038 0.000 1.204 361 K HN 0.010 nan 8.250 nan 0.000 0.427 362 V N 2.455 122.144 119.914 -0.374 0.000 2.485 362 V HA 0.027 4.148 4.120 0.001 0.000 0.287 362 V C 0.862 176.789 176.094 -0.277 0.000 1.022 362 V CA 0.499 62.466 62.300 -0.555 0.000 1.067 362 V CB 0.755 32.361 31.823 -0.361 0.000 0.967 362 V HN 1.038 nan 8.190 nan 0.000 0.479 363 A N 5.425 128.078 122.820 -0.278 0.000 2.288 363 A HA 0.616 4.937 4.320 0.001 0.000 0.216 363 A C 0.254 177.835 177.584 -0.005 0.000 1.199 363 A CA 0.210 52.179 52.037 -0.113 0.000 0.891 363 A CB 0.321 19.257 19.000 -0.106 0.000 0.923 363 A HN 0.724 nan 8.150 nan 0.000 0.500 364 L N -0.214 121.006 121.223 -0.005 0.000 2.700 364 L HA 0.463 4.804 4.340 0.001 0.000 0.255 364 L C -2.008 174.837 176.870 -0.041 0.000 0.933 364 L CA -0.580 54.262 54.840 0.004 0.000 0.920 364 L CB 1.812 43.903 42.059 0.052 0.000 1.472 364 L HN 0.475 nan 8.230 nan 0.000 0.426 365 E N 2.039 122.161 120.200 -0.130 0.000 2.445 365 E HA 0.799 5.150 4.350 0.001 0.000 0.279 365 E C -1.432 174.922 176.600 -0.410 0.000 1.018 365 E CA -0.708 55.490 56.400 -0.336 0.000 0.816 365 E CB 2.815 32.304 29.700 -0.352 0.000 1.356 365 E HN 0.570 nan 8.360 nan 0.000 0.462 366 T N -0.246 113.841 114.554 -0.778 0.000 2.886 366 T HA 0.138 4.489 4.350 0.001 0.000 0.341 366 T C -1.777 172.516 174.700 -0.679 0.000 1.839 366 T CA -0.769 61.006 62.100 -0.542 0.000 1.052 366 T CB 1.270 69.909 68.868 -0.382 0.000 1.715 366 T HN 0.523 nan 8.240 nan 0.000 0.504 367 D N 1.265 121.533 120.400 -0.219 0.000 2.357 367 D HA 0.564 5.205 4.640 0.001 0.000 0.242 367 D C 0.322 176.551 176.300 -0.119 0.000 1.153 367 D CA 0.340 54.326 54.000 -0.024 0.000 0.918 367 D CB 0.891 41.752 40.800 0.102 0.000 1.181 367 D HN 0.631 nan 8.370 nan 0.000 0.435 368 I N -2.707 117.867 120.570 0.006 0.000 3.279 368 I HA 0.455 4.626 4.170 0.001 0.000 0.315 368 I C -1.098 175.116 176.117 0.162 0.000 1.225 368 I CA -1.083 60.263 61.300 0.078 0.000 0.947 368 I CB 1.613 39.570 38.000 -0.072 0.000 1.293 368 I HN -0.010 nan 8.210 nan 0.000 0.468 369 V N 2.215 122.222 119.914 0.155 0.000 2.349 369 V HA 0.614 4.734 4.120 0.001 0.000 0.284 369 V C 0.519 176.643 176.094 0.050 0.000 1.014 369 V CA 0.006 62.359 62.300 0.089 0.000 0.826 369 V CB 0.497 32.317 31.823 -0.005 0.000 1.009 369 V HN 1.111 nan 8.190 nan 0.000 0.431 370 S N 4.577 120.289 115.700 0.021 0.000 2.484 370 S HA 0.589 5.060 4.470 0.001 0.000 0.256 370 S C 0.707 175.353 174.600 0.077 0.000 1.223 370 S CA 0.171 58.359 58.200 -0.020 0.000 1.002 370 S CB 0.663 63.762 63.200 -0.168 0.000 1.043 370 S HN 1.022 nan 8.310 nan 0.000 0.517 371 G N 0.171 109.010 108.800 0.066 0.000 2.476 371 G HA2 0.453 4.414 3.960 0.001 0.000 0.269 371 G HA3 0.453 4.414 3.960 0.001 0.000 0.269 371 G C -0.385 174.670 174.900 0.257 0.000 1.195 371 G CA -1.017 44.161 45.100 0.130 0.000 0.843 371 G HN 0.923 nan 8.290 nan 0.000 0.545 372 K N 1.995 122.503 120.400 0.180 0.000 2.258 372 K HA 0.217 4.538 4.320 0.001 0.000 0.264 372 K C -2.032 174.695 176.600 0.212 0.000 1.007 372 K CA -1.102 55.294 56.287 0.181 0.000 0.941 372 K CB 0.991 33.498 32.500 0.012 0.000 0.966 372 K HN 0.064 nan 8.250 nan 0.000 0.480 373 P HA -0.296 nan 4.420 nan 0.000 0.218 373 P C 1.047 178.421 177.300 0.124 0.000 1.152 373 P CA 2.035 65.258 63.100 0.205 0.000 0.857 373 P CB -0.121 31.620 31.700 0.069 0.000 0.787 374 T N -5.453 109.142 114.554 0.069 0.000 2.951 374 T HA -0.034 4.316 4.350 0.001 0.000 0.268 374 T C 0.917 175.658 174.700 0.068 0.000 1.073 374 T CA 1.382 63.514 62.100 0.054 0.000 1.134 374 T CB -1.015 67.867 68.868 0.023 0.000 0.884 374 T HN 0.218 nan 8.240 nan 0.000 0.479 375 T N -0.195 114.403 114.554 0.072 0.000 3.418 375 T HA 0.524 4.874 4.350 0.001 0.000 0.315 375 T C -3.360 171.403 174.700 0.104 0.000 1.447 375 T CA -1.906 60.247 62.100 0.090 0.000 1.641 375 T CB 1.161 70.079 68.868 0.084 0.000 0.904 375 T HN 0.012 nan 8.240 nan 0.000 0.640 376 P HA 0.261 nan 4.420 nan 0.000 0.271 376 P C 0.154 177.490 177.300 0.059 0.000 1.218 376 P CA -0.024 63.131 63.100 0.091 0.000 0.780 376 P CB 0.374 32.126 31.700 0.087 0.000 0.901 377 T N 5.113 119.676 114.554 0.015 0.000 2.834 377 T HA 0.206 4.556 4.350 0.001 0.000 0.298 377 T C -1.872 172.846 174.700 0.030 0.000 0.966 377 T CA -0.632 61.470 62.100 0.003 0.000 1.141 377 T CB -0.455 68.388 68.868 -0.042 0.000 0.905 377 T HN 0.386 nan 8.240 nan 0.000 0.535 378 P HA 0.373 nan 4.420 nan 0.000 0.275 378 P C -0.803 176.666 177.300 0.282 0.000 1.227 378 P CA -0.580 62.613 63.100 0.156 0.000 0.781 378 P CB 0.694 32.505 31.700 0.185 0.000 0.906 379 A N 2.301 125.249 122.820 0.212 0.000 2.351 379 A HA 0.711 5.032 4.320 0.001 0.000 0.257 379 A C 0.617 178.265 177.584 0.106 0.000 1.087 379 A CA 0.409 52.559 52.037 0.187 0.000 0.798 379 A CB -0.191 18.874 19.000 0.109 0.000 1.033 379 A HN 0.868 nan 8.150 nan 0.000 0.488 380 G N -1.218 107.500 108.800 -0.137 0.000 2.350 380 G HA2 0.424 4.385 3.960 0.001 0.000 0.305 380 G HA3 0.424 4.385 3.960 0.001 0.000 0.305 380 G C -1.286 173.038 174.900 -0.960 0.000 1.479 380 G CA -0.402 44.292 45.100 -0.677 0.000 0.949 380 G HN 1.213 nan 8.290 nan 0.000 0.651 381 V N 1.720 121.188 119.914 -0.742 0.000 2.338 381 V HA 0.506 4.626 4.120 0.001 0.000 0.255 381 V C -0.093 175.726 176.094 -0.458 0.000 1.082 381 V CA 0.135 62.163 62.300 -0.455 0.000 0.951 381 V CB -0.996 30.689 31.823 -0.231 0.000 1.102 381 V HN 0.466 nan 8.190 nan 0.000 0.489 382 F N 4.207 124.183 119.950 0.043 0.000 2.629 382 F HA 0.864 5.392 4.527 0.001 0.000 0.386 382 F C -0.074 175.812 175.800 0.142 0.000 1.135 382 F CA -1.051 57.001 58.000 0.086 0.000 1.116 382 F CB 1.185 40.172 39.000 -0.020 0.000 1.426 382 F HN 0.505 nan 8.300 nan 0.000 0.501 383 Y N -3.036 117.330 120.300 0.109 0.000 2.677 383 Y HA 0.607 5.157 4.550 0.001 0.000 0.334 383 Y C -1.708 174.183 175.900 -0.015 0.000 1.196 383 Y CA -2.179 55.870 58.100 -0.085 0.000 1.059 383 Y CB 0.148 38.399 38.460 -0.348 0.000 1.315 383 Y HN 0.268 nan 8.280 nan 0.000 0.455 384 V N 4.400 124.206 119.914 -0.179 0.000 2.341 384 V HA -0.054 4.067 4.120 0.001 0.000 0.248 384 V C 0.566 176.433 176.094 -0.377 0.000 1.107 384 V CA -0.047 62.038 62.300 -0.358 0.000 1.069 384 V CB -0.867 30.799 31.823 -0.262 0.000 1.177 384 V HN 0.935 nan 8.190 nan 0.000 0.492 385 W N 3.667 124.563 121.300 -0.672 0.000 3.345 385 W HA 0.339 4.999 4.660 0.001 0.000 0.282 385 W C 0.200 176.619 176.519 -0.168 0.000 1.302 385 W CA -0.388 56.679 57.345 -0.463 0.000 1.724 385 W CB -0.310 28.844 29.460 -0.511 0.000 1.104 385 W HN 0.635 nan 8.180 nan 0.000 0.694 386 N N 0.910 119.364 118.700 -0.410 0.000 3.217 386 N HA 0.158 4.899 4.740 0.001 0.000 0.236 386 N C -2.023 173.250 175.510 -0.395 0.000 1.136 386 N CA -0.426 52.434 53.050 -0.316 0.000 0.997 386 N CB 1.238 39.529 38.487 -0.326 0.000 1.658 386 N HN -0.078 nan 8.380 nan 0.000 0.527 387 K N 1.561 121.839 120.400 -0.202 0.000 2.358 387 K HA 0.393 4.714 4.320 0.001 0.000 0.260 387 K C -1.177 175.543 176.600 0.200 0.000 0.956 387 K CA -0.617 55.594 56.287 -0.127 0.000 0.834 387 K CB 2.020 34.273 32.500 -0.411 0.000 1.102 387 K HN 0.472 nan 8.250 nan 0.000 0.431 388 E N 2.915 123.350 120.200 0.390 0.000 2.248 388 E HA 0.181 4.531 4.350 0.001 0.000 0.267 388 E C -1.057 175.696 176.600 0.256 0.000 0.877 388 E CA -0.496 56.099 56.400 0.325 0.000 0.759 388 E CB 1.528 31.416 29.700 0.314 0.000 1.182 388 E HN 0.448 nan 8.360 nan 0.000 0.418 389 E N 2.304 122.541 120.200 0.062 0.000 2.227 389 E HA 0.140 4.491 4.350 0.001 0.000 0.268 389 E C -0.909 175.592 176.600 -0.166 0.000 0.990 389 E CA -0.810 55.458 56.400 -0.221 0.000 0.856 389 E CB 0.828 30.370 29.700 -0.262 0.000 1.159 389 E HN 0.531 nan 8.360 nan 0.000 0.401 390 D N 0.609 120.846 120.400 -0.272 0.000 2.894 390 D HA -0.201 4.439 4.640 0.001 0.000 0.216 390 D C -0.724 175.507 176.300 -0.115 0.000 1.245 390 D CA 0.866 54.754 54.000 -0.187 0.000 0.728 390 D CB -0.823 39.882 40.800 -0.159 0.000 0.924 390 D HN 0.451 nan 8.370 nan 0.000 0.395 391 A N 0.585 123.337 122.820 -0.112 0.000 2.309 391 A HA 0.813 5.134 4.320 0.001 0.000 0.317 391 A C 0.245 177.717 177.584 -0.186 0.000 1.134 391 A CA -0.443 51.527 52.037 -0.112 0.000 0.866 391 A CB 1.688 20.644 19.000 -0.073 0.000 1.329 391 A HN 0.096 nan 8.150 nan 0.000 0.477 392 T N 1.985 116.412 114.554 -0.211 0.000 2.985 392 T HA 0.411 4.762 4.350 0.001 0.000 0.315 392 T C -0.626 173.901 174.700 -0.287 0.000 1.001 392 T CA -0.437 61.524 62.100 -0.232 0.000 1.016 392 T CB 0.446 69.217 68.868 -0.161 0.000 0.993 392 T HN 0.394 nan 8.240 nan 0.000 0.454 393 L N 3.169 124.166 121.223 -0.377 0.000 2.417 393 L HA 0.513 4.853 4.340 0.001 0.000 0.268 393 L C 0.570 177.279 176.870 -0.268 0.000 1.158 393 L CA 0.271 54.886 54.840 -0.375 0.000 0.819 393 L CB 0.180 41.974 42.059 -0.441 0.000 1.112 393 L HN 0.569 nan 8.230 nan 0.000 0.458 394 K N 1.000 121.223 120.400 -0.295 0.000 2.427 394 K HA 0.741 5.062 4.320 0.001 0.000 0.252 394 K C -0.162 176.060 176.600 -0.631 0.000 0.931 394 K CA -0.555 55.461 56.287 -0.451 0.000 0.793 394 K CB 2.660 34.983 32.500 -0.296 0.000 1.211 394 K HN 0.832 nan 8.250 nan 0.000 0.426 395 G N 0.270 108.291 108.800 -1.298 0.000 2.846 395 G HA2 0.594 4.555 3.960 0.001 0.000 0.299 395 G HA3 0.594 4.555 3.960 0.001 0.000 0.299 395 G C -1.366 173.065 174.900 -0.782 0.000 1.242 395 G CA -0.395 44.088 45.100 -1.028 0.000 0.800 395 G HN 0.363 nan 8.290 nan 0.000 0.538 396 T N 0.774 115.222 114.554 -0.177 0.000 3.172 396 T HA 0.468 4.819 4.350 0.001 0.000 0.320 396 T C -0.578 174.297 174.700 0.292 0.000 1.085 396 T CA -0.608 61.534 62.100 0.071 0.000 1.052 396 T CB 1.591 70.469 68.868 0.017 0.000 1.107 396 T HN 0.503 nan 8.240 nan 0.000 0.458 401 T N 0.587 115.170 114.554 0.049 0.000 4.165 401 T HA -0.057 4.294 4.350 0.001 0.000 0.359 401 T C -2.641 172.112 174.700 0.089 0.000 0.758 401 T CA -0.356 61.783 62.100 0.065 0.000 2.009 401 T CB -1.000 67.918 68.868 0.084 0.000 1.844 401 T HN 0.600 nan 8.240 nan 0.000 0.943 402 P HA 0.358 nan 4.420 nan 0.000 0.265 402 P C -0.661 176.654 177.300 0.025 0.000 1.187 402 P CA -0.034 63.047 63.100 -0.031 0.000 0.766 402 P CB 0.154 31.819 31.700 -0.059 0.000 0.820 403 Y N -1.824 118.414 120.300 -0.102 0.000 2.544 403 Y HA 0.722 5.273 4.550 0.001 0.000 0.342 403 Y C 0.356 176.153 175.900 -0.172 0.000 1.062 403 Y CA -0.976 57.042 58.100 -0.138 0.000 1.023 403 Y CB 0.249 38.615 38.460 -0.157 0.000 1.308 403 Y HN 0.370 nan 8.280 nan 0.000 0.457 404 E N 0.912 121.125 120.200 0.022 0.000 3.172 404 E HA 0.573 4.924 4.350 0.001 0.000 0.339 404 E C 0.200 176.784 176.600 -0.028 0.000 0.677 404 E CA 0.078 56.428 56.400 -0.083 0.000 1.512 404 E CB -0.808 28.829 29.700 -0.105 0.000 2.231 404 E HN 1.755 nan 8.360 nan 0.000 0.534 405 S N 0.952 116.567 115.700 -0.141 0.000 3.741 405 S HA -0.024 4.446 4.470 0.001 0.000 0.746 405 S C -2.919 171.521 174.600 -0.267 0.000 0.477 405 S CA 0.257 58.290 58.200 -0.278 0.000 1.449 405 S CB -1.107 61.888 63.200 -0.341 0.000 0.863 405 S HN 0.337 nan 8.310 nan 0.000 1.075 406 P HA 0.674 nan 4.420 nan 0.000 0.274 406 P C -0.595 176.620 177.300 -0.142 0.000 1.256 406 P CA -0.609 62.384 63.100 -0.179 0.000 0.795 406 P CB 1.011 32.635 31.700 -0.127 0.000 1.038 407 V N 0.777 120.609 119.914 -0.137 0.000 3.077 407 V HA 0.241 4.362 4.120 0.001 0.000 0.299 407 V C 0.245 176.280 176.094 -0.099 0.000 1.276 407 V CA -0.569 61.689 62.300 -0.070 0.000 0.993 407 V CB 2.162 33.877 31.823 -0.181 0.000 1.076 407 V HN 0.402 nan 8.190 nan 0.000 0.434 408 N N 2.846 121.493 118.700 -0.088 0.000 2.354 408 N HA 0.075 4.816 4.740 0.001 0.000 0.179 408 N C -0.843 174.248 175.510 -0.698 0.000 1.021 408 N CA 1.270 54.108 53.050 -0.353 0.000 0.887 408 N CB 0.105 38.404 38.487 -0.313 0.000 0.974 408 N HN 0.653 nan 8.380 nan 0.000 0.437 409 Y N -1.150 119.080 120.300 -0.118 0.000 2.396 409 Y HA 0.300 4.851 4.550 0.001 0.000 0.332 409 Y C -0.858 175.180 175.900 0.230 0.000 1.034 409 Y CA -1.071 56.887 58.100 -0.237 0.000 1.057 409 Y CB 1.543 39.748 38.460 -0.425 0.000 1.220 409 Y HN -0.049 nan 8.280 nan 0.000 0.440 410 W N 6.683 128.109 121.300 0.210 0.000 2.702 410 W HA 0.712 5.373 4.660 0.001 0.000 0.331 410 W C -1.803 174.851 176.519 0.225 0.000 1.049 410 W CA -1.336 56.133 57.345 0.208 0.000 1.230 410 W CB 1.658 31.165 29.460 0.077 0.000 1.408 410 W HN 0.491 nan 8.180 nan 0.000 0.492 411 M N 7.974 127.326 119.600 -0.413 0.000 2.037 411 M HA 0.202 4.683 4.480 0.001 0.000 0.255 411 M C -2.588 172.922 176.300 -1.317 0.000 0.914 411 M CA -1.533 53.320 55.300 -0.746 0.000 0.986 411 M CB 1.571 33.950 32.600 -0.368 0.000 1.947 411 M HN -0.023 nan 8.290 nan 0.000 0.419 412 P HA 0.241 nan 4.420 nan 0.000 0.272 412 P C 0.337 176.951 177.300 -1.143 0.000 1.230 412 P CA -0.099 62.044 63.100 -1.594 0.000 0.788 412 P CB 0.696 31.316 31.700 -1.800 0.000 0.949 413 I N -3.567 116.668 120.570 -0.558 0.000 4.827 413 I HA 0.442 4.613 4.170 0.001 0.000 0.362 413 I C -0.310 175.712 176.117 -0.159 0.000 1.237 413 I CA 0.038 61.158 61.300 -0.299 0.000 1.366 413 I CB 0.671 38.501 38.000 -0.283 0.000 1.742 413 I HN 0.048 nan 8.210 nan 0.000 0.588 414 D N -0.060 120.291 120.400 -0.083 0.000 2.467 414 D HA 0.411 5.052 4.640 0.001 0.000 0.245 414 D C -0.403 175.942 176.300 0.076 0.000 1.038 414 D CA -0.477 53.378 54.000 -0.242 0.000 1.038 414 D CB 1.439 42.065 40.800 -0.289 0.000 1.278 414 D HN 0.220 nan 8.370 nan 0.000 0.564 415 W N -0.747 120.636 121.300 0.138 0.000 3.220 415 W HA 0.099 4.760 4.660 0.001 0.000 0.328 415 W C 1.435 178.025 176.519 0.118 0.000 1.205 415 W CA 0.082 57.468 57.345 0.068 0.000 1.773 415 W CB 0.675 30.143 29.460 0.013 0.000 1.086 415 W HN 0.418 nan 8.180 nan 0.000 0.622 416 T N -3.492 111.253 114.554 0.319 0.000 3.092 416 T HA 0.409 4.760 4.350 0.001 0.000 0.258 416 T C 1.475 176.324 174.700 0.248 0.000 1.031 416 T CA 0.546 62.791 62.100 0.242 0.000 0.925 416 T CB 0.359 69.331 68.868 0.174 0.000 1.036 416 T HN 0.188 nan 8.240 nan 0.000 0.544 417 G N 0.728 109.727 108.800 0.331 0.000 2.176 417 G HA2 -0.208 3.753 3.960 0.001 0.000 0.232 417 G HA3 -0.208 3.753 3.960 0.001 0.000 0.232 417 G C -0.020 175.130 174.900 0.416 0.000 0.986 417 G CA -0.179 45.156 45.100 0.393 0.000 0.643 417 G HN 0.684 nan 8.290 nan 0.000 0.522 418 V N 1.024 121.078 119.914 0.234 0.000 2.555 418 V HA 0.659 4.780 4.120 0.001 0.000 0.286 418 V C 1.073 177.200 176.094 0.056 0.000 1.044 418 V CA 1.051 63.434 62.300 0.139 0.000 1.026 418 V CB 0.974 32.749 31.823 -0.079 0.000 0.981 418 V HN 1.126 nan 8.190 nan 0.000 0.480 419 G N 4.316 113.210 108.800 0.157 0.000 2.706 419 G HA2 0.672 4.633 3.960 0.001 0.000 0.307 419 G HA3 0.672 4.633 3.960 0.001 0.000 0.307 419 G C -1.534 173.352 174.900 -0.025 0.000 1.307 419 G CA -0.787 44.181 45.100 -0.220 0.000 0.790 419 G HN 0.517 nan 8.290 nan 0.000 0.503 420 I N 1.526 122.013 120.570 -0.138 0.000 2.389 420 I HA 0.529 4.699 4.170 0.001 0.000 0.288 420 I C -0.362 175.895 176.117 0.232 0.000 0.999 420 I CA -0.794 60.495 61.300 -0.018 0.000 1.129 420 I CB 1.954 39.899 38.000 -0.092 0.000 1.288 420 I HN 0.820 nan 8.210 nan 0.000 0.444 421 H N 2.357 121.610 119.070 0.304 0.000 2.990 421 H HA 0.526 5.082 4.556 0.001 0.000 0.343 421 H C -1.529 173.900 175.328 0.168 0.000 1.270 421 H CA -1.604 54.648 56.048 0.339 0.000 1.118 421 H CB 0.506 30.546 29.762 0.462 0.000 1.861 421 H HN 0.520 nan 8.280 nan 0.000 0.544 422 D N -0.460 120.205 120.400 0.441 0.000 2.350 422 D HA 0.305 4.946 4.640 0.001 0.000 0.249 422 D C -0.320 176.092 176.300 0.187 0.000 1.119 422 D CA -0.622 53.519 54.000 0.236 0.000 0.886 422 D CB 1.266 42.190 40.800 0.206 0.000 1.195 422 D HN 0.491 nan 8.370 nan 0.000 0.437 423 S N 1.381 117.017 115.700 -0.107 0.000 2.457 423 S HA 0.097 4.568 4.470 0.001 0.000 0.216 423 S C 0.459 174.677 174.600 -0.637 0.000 1.392 423 S CA -0.740 57.009 58.200 -0.752 0.000 1.102 423 S CB 0.058 62.888 63.200 -0.617 0.000 1.114 423 S HN 0.520 nan 8.310 nan 0.000 0.484 424 D N 2.543 122.743 120.400 -0.332 0.000 2.158 424 D HA -0.159 4.481 4.640 0.001 0.000 0.197 424 D C 1.431 177.791 176.300 0.099 0.000 0.995 424 D CA 1.744 55.777 54.000 0.055 0.000 0.846 424 D CB 0.054 41.030 40.800 0.294 0.000 0.941 424 D HN 0.910 nan 8.370 nan 0.000 0.456 425 W N -0.287 121.039 121.300 0.043 0.000 3.180 425 W HA 0.308 4.968 4.660 0.001 0.000 0.254 425 W C -0.030 176.473 176.519 -0.027 0.000 1.318 425 W CA -0.634 56.715 57.345 0.006 0.000 1.608 425 W CB -0.201 29.254 29.460 -0.008 0.000 1.124 425 W HN -0.262 nan 8.180 nan 0.000 0.694 426 Q N 2.706 122.258 119.800 -0.413 0.000 2.322 426 Q HA 0.113 4.454 4.340 0.001 0.000 0.256 426 Q C -1.158 174.667 176.000 -0.291 0.000 0.960 426 Q CA -1.714 53.807 55.803 -0.471 0.000 0.934 426 Q CB 1.569 29.760 28.738 -0.912 0.000 1.200 426 Q HN 0.099 nan 8.270 nan 0.000 0.435 427 P HA -0.076 nan 4.420 nan 0.000 0.215 427 P C 0.127 177.388 177.300 -0.064 0.000 1.157 427 P CA 1.215 64.268 63.100 -0.078 0.000 0.856 427 P CB 0.641 32.310 31.700 -0.051 0.000 0.786 428 E N -1.160 118.936 120.200 -0.173 0.000 2.392 428 E HA 0.662 5.012 4.350 0.001 0.000 0.269 428 E C -1.440 174.996 176.600 -0.273 0.000 0.924 428 E CA -0.760 55.601 56.400 -0.064 0.000 0.784 428 E CB 1.013 30.700 29.700 -0.021 0.000 1.292 428 E HN 0.099 nan 8.360 nan 0.000 0.447 429 Y N -0.974 119.311 120.300 -0.025 0.000 2.698 429 Y HA 0.727 5.277 4.550 0.001 0.000 0.332 429 Y C 1.209 177.115 175.900 0.011 0.000 1.119 429 Y CA -0.139 57.949 58.100 -0.020 0.000 1.109 429 Y CB 2.017 40.447 38.460 -0.049 0.000 1.308 429 Y HN 1.373 nan 8.280 nan 0.000 0.499 430 G N 0.041 108.964 108.800 0.206 0.000 2.698 430 G HA2 0.274 4.235 3.960 0.001 0.000 0.233 430 G HA3 0.274 4.235 3.960 0.001 0.000 0.233 430 G C 0.538 175.526 174.900 0.146 0.000 1.352 430 G CA 0.113 45.302 45.100 0.150 0.000 0.879 430 G HN 1.969 nan 8.290 nan 0.000 0.567 431 G N -1.069 107.809 108.800 0.130 0.000 2.583 431 G HA2 -0.144 3.817 3.960 0.001 0.000 0.292 431 G HA3 -0.144 3.817 3.960 0.001 0.000 0.292 431 G C 0.528 175.567 174.900 0.232 0.000 1.203 431 G CA 1.451 46.632 45.100 0.134 0.000 0.987 431 G HN 1.755 nan 8.290 nan 0.000 0.554 432 D N 0.704 121.190 120.400 0.142 0.000 2.433 432 D HA 0.365 5.006 4.640 0.001 0.000 0.211 432 D C 2.460 178.661 176.300 -0.165 0.000 1.114 432 D CA 0.055 54.078 54.000 0.037 0.000 0.837 432 D CB 0.235 40.984 40.800 -0.084 0.000 0.984 432 D HN 0.385 nan 8.370 nan 0.000 0.505 433 L N 1.193 122.417 121.223 0.003 0.000 2.054 433 L HA -0.242 4.099 4.340 0.001 0.000 0.220 433 L C 2.522 179.350 176.870 -0.070 0.000 1.081 433 L CA 1.628 56.443 54.840 -0.042 0.000 0.780 433 L CB -0.958 41.097 42.059 -0.006 0.000 0.893 433 L HN 0.460 nan 8.230 nan 0.000 0.438 434 W N 1.243 122.520 121.300 -0.038 0.000 2.292 434 W HA -0.261 4.400 4.660 0.001 0.000 0.304 434 W C 1.878 178.379 176.519 -0.029 0.000 1.228 434 W CA 1.385 58.711 57.345 -0.033 0.000 1.241 434 W CB -1.228 28.220 29.460 -0.020 0.000 1.142 434 W HN 0.202 nan 8.180 nan 0.000 0.520 435 K N 0.093 119.850 120.400 -1.072 0.000 2.209 435 K HA -0.083 4.237 4.320 0.001 0.000 0.204 435 K C 2.115 178.468 176.600 -0.411 0.000 1.048 435 K CA 2.125 57.827 56.287 -0.975 0.000 0.940 435 K CB -0.184 31.694 32.500 -1.037 0.000 0.729 435 K HN 0.135 nan 8.250 nan 0.000 0.451 436 T N 0.055 114.437 114.554 -0.287 0.000 3.056 436 T HA 0.090 4.441 4.350 0.001 0.000 0.241 436 T C 1.145 175.786 174.700 -0.098 0.000 1.006 436 T CA 0.328 62.330 62.100 -0.164 0.000 1.115 436 T CB 0.291 69.075 68.868 -0.140 0.000 0.939 436 T HN 0.145 nan 8.240 nan 0.000 0.462 437 R N 1.547 122.005 120.500 -0.071 0.000 2.586 437 R HA 0.377 4.718 4.340 0.001 0.000 0.336 437 R C 0.875 177.187 176.300 0.019 0.000 1.060 437 R CA -0.440 55.644 56.100 -0.026 0.000 1.079 437 R CB 0.569 30.846 30.300 -0.038 0.000 1.317 437 R HN 0.184 nan 8.270 nan 0.000 0.568 438 G N 1.494 110.317 108.800 0.039 0.000 2.484 438 G HA2 0.034 3.995 3.960 0.001 0.000 0.235 438 G HA3 0.034 3.995 3.960 0.001 0.000 0.235 438 G C 0.518 175.451 174.900 0.055 0.000 1.282 438 G CA -0.237 44.930 45.100 0.112 0.000 0.857 438 G HN 0.288 nan 8.290 nan 0.000 0.571 439 S N 0.723 116.483 115.700 0.100 0.000 2.596 439 S HA 0.117 4.587 4.470 0.001 0.000 0.262 439 S C 0.919 175.533 174.600 0.023 0.000 1.218 439 S CA -0.100 58.177 58.200 0.127 0.000 0.998 439 S CB 0.432 63.760 63.200 0.213 0.000 1.060 439 S HN 0.597 nan 8.310 nan 0.000 0.552 440 H N -0.741 118.396 119.070 0.112 0.000 2.539 440 H HA 0.392 4.949 4.556 0.002 0.000 0.267 440 H C 1.422 176.830 175.328 0.133 0.000 0.982 440 H CA 0.784 56.904 56.048 0.121 0.000 1.146 440 H CB 0.360 30.221 29.762 0.164 0.000 1.382 440 H HN 0.839 nan 8.280 nan 0.000 0.577 441 G N -1.360 107.568 108.800 0.213 0.000 3.611 441 G HA2 -0.174 3.786 3.960 0.001 0.000 0.217 441 G HA3 -0.174 3.786 3.960 0.001 0.000 0.217 441 G C 0.442 175.408 174.900 0.110 0.000 1.023 441 G CA -0.060 45.127 45.100 0.145 0.000 0.887 441 G HN 0.244 nan 8.290 nan 0.000 0.420 442 S N 0.385 116.186 115.700 0.168 0.000 2.596 442 S HA 0.518 4.989 4.470 0.001 0.000 0.260 442 S C -0.054 174.550 174.600 0.007 0.000 1.336 442 S CA 0.232 58.504 58.200 0.120 0.000 0.993 442 S CB 0.930 64.273 63.200 0.238 0.000 0.923 442 S HN 0.267 nan 8.310 nan 0.000 0.567 443 I N 2.846 123.374 120.570 -0.071 0.000 2.291 443 I HA 0.217 4.388 4.170 0.001 0.000 0.290 443 I C -0.221 175.788 176.117 -0.179 0.000 1.050 443 I CA -0.372 60.871 61.300 -0.095 0.000 1.245 443 I CB -0.087 37.861 38.000 -0.086 0.000 1.405 443 I HN 0.349 nan 8.210 nan 0.000 0.478 444 N N 4.503 123.129 118.700 -0.122 0.000 2.468 444 N HA 0.221 4.961 4.740 0.001 0.000 0.265 444 N C -0.314 175.215 175.510 0.032 0.000 1.199 444 N CA 0.287 53.268 53.050 -0.114 0.000 0.928 444 N CB 0.507 38.952 38.487 -0.069 0.000 1.059 444 N HN 0.467 nan 8.380 nan 0.000 0.467 445 T N 2.808 117.349 114.554 -0.021 0.000 2.863 445 T HA 0.424 4.774 4.350 0.001 0.000 0.285 445 T C -2.623 171.944 174.700 -0.222 0.000 1.009 445 T CA -1.498 60.526 62.100 -0.126 0.000 0.989 445 T CB 1.925 70.712 68.868 -0.135 0.000 1.004 445 T HN 0.175 nan 8.240 nan 0.000 0.455 446 P HA 0.100 nan 4.420 nan 0.000 0.258 446 P C -1.897 175.276 177.300 -0.211 0.000 1.187 446 P CA -0.919 61.851 63.100 -0.550 0.000 0.767 446 P CB 0.182 31.481 31.700 -0.669 0.000 0.770 447 P HA -0.337 nan 4.420 nan 0.000 0.219 447 P C 1.545 178.822 177.300 -0.039 0.000 1.161 447 P CA 2.304 65.395 63.100 -0.015 0.000 0.909 447 P CB -0.261 31.452 31.700 0.022 0.000 0.793 448 S N -1.692 113.970 115.700 -0.064 0.000 2.368 448 S HA -0.112 4.359 4.470 0.001 0.000 0.224 448 S C 1.995 176.527 174.600 -0.113 0.000 1.029 448 S CA 1.510 59.668 58.200 -0.070 0.000 0.988 448 S CB -1.678 61.486 63.200 -0.060 0.000 0.838 448 S HN -0.031 nan 8.310 nan 0.000 0.462 449 V N 1.969 121.795 119.914 -0.147 0.000 2.307 449 V HA -0.140 3.981 4.120 0.001 0.000 0.245 449 V C 2.621 178.610 176.094 -0.175 0.000 1.045 449 V CA 2.088 64.288 62.300 -0.166 0.000 1.024 449 V CB -0.925 30.770 31.823 -0.215 0.000 0.651 449 V HN 0.464 nan 8.190 nan 0.000 0.449 450 M N 0.713 120.212 119.600 -0.170 0.000 2.089 450 M HA -0.249 4.232 4.480 0.001 0.000 0.257 450 M C 2.141 178.252 176.300 -0.316 0.000 1.071 450 M CA 2.115 57.318 55.300 -0.161 0.000 1.096 450 M CB -0.739 31.826 32.600 -0.059 0.000 1.330 450 M HN 0.274 nan 8.290 nan 0.000 0.403 451 K N -0.618 119.542 120.400 -0.400 0.000 2.057 451 K HA -0.228 4.093 4.320 0.001 0.000 0.207 451 K C 2.073 178.454 176.600 -0.366 0.000 1.049 451 K CA 1.910 57.802 56.287 -0.657 0.000 0.931 451 K CB -0.307 32.000 32.500 -0.321 0.000 0.714 451 K HN 0.590 nan 8.250 nan 0.000 0.440 452 E N 0.142 120.214 120.200 -0.214 0.000 2.208 452 E HA -0.147 4.204 4.350 0.001 0.000 0.193 452 E C 1.958 178.471 176.600 -0.145 0.000 0.988 452 E CA 0.414 56.731 56.400 -0.138 0.000 0.828 452 E CB 0.100 29.740 29.700 -0.100 0.000 0.763 452 E HN 0.245 nan 8.360 nan 0.000 0.478 453 L N -0.020 121.096 121.223 -0.178 0.000 2.007 453 L HA -0.060 4.281 4.340 0.001 0.000 0.205 453 L C 2.048 178.782 176.870 -0.225 0.000 1.073 453 L CA 1.504 56.212 54.840 -0.220 0.000 0.744 453 L CB -0.677 41.261 42.059 -0.201 0.000 0.898 453 L HN 0.143 nan 8.230 nan 0.000 0.435 454 F N 0.494 120.244 119.950 -0.334 0.000 2.236 454 F HA -0.134 4.394 4.527 0.001 0.000 0.302 454 F C 2.021 177.694 175.800 -0.213 0.000 1.073 454 F CA 1.644 59.478 58.000 -0.277 0.000 1.336 454 F CB -0.636 38.153 39.000 -0.352 0.000 1.040 454 F HN 0.173 nan 8.300 nan 0.000 0.507 455 G N 0.127 108.929 108.800 0.002 0.000 2.430 455 G HA2 -0.132 3.828 3.960 0.001 0.000 0.216 455 G HA3 -0.132 3.828 3.960 0.001 0.000 0.216 455 G C 1.513 176.369 174.900 -0.072 0.000 1.146 455 G CA 0.677 45.782 45.100 0.009 0.000 0.793 455 G HN 0.504 nan 8.290 nan 0.000 0.537 456 M N -0.352 119.165 119.600 -0.137 0.000 2.414 456 M HA 0.401 4.882 4.480 0.001 0.000 0.251 456 M C -0.183 175.976 176.300 -0.235 0.000 1.116 456 M CA 0.166 55.395 55.300 -0.119 0.000 1.056 456 M CB 0.540 33.119 32.600 -0.035 0.000 1.388 456 M HN -0.203 nan 8.290 nan 0.000 0.487 457 V N 2.650 122.309 119.914 -0.424 0.000 2.432 457 V HA 0.226 4.347 4.120 0.001 0.000 0.275 457 V C -0.068 175.840 176.094 -0.309 0.000 1.043 457 V CA -0.410 61.590 62.300 -0.500 0.000 0.925 457 V CB 1.100 32.543 31.823 -0.633 0.000 0.985 457 V HN 0.345 nan 8.190 nan 0.000 0.466 458 E N 4.134 124.234 120.200 -0.165 0.000 2.301 458 E HA 0.190 4.541 4.350 0.001 0.000 0.275 458 E C 0.086 176.622 176.600 -0.107 0.000 1.030 458 E CA -0.760 55.575 56.400 -0.108 0.000 0.852 458 E CB 0.752 30.441 29.700 -0.018 0.000 1.060 458 E HN 0.505 nan 8.360 nan 0.000 0.401 459 K N 2.482 122.819 120.400 -0.105 0.000 2.472 459 K HA -0.016 4.304 4.320 0.001 0.000 0.280 459 K C 0.405 177.030 176.600 0.042 0.000 1.028 459 K CA 1.355 57.601 56.287 -0.068 0.000 1.045 459 K CB 0.304 32.779 32.500 -0.042 0.000 0.902 459 K HN 0.822 nan 8.250 nan 0.000 0.478 460 G N 2.882 111.743 108.800 0.101 0.000 2.253 460 G HA2 -0.220 3.741 3.960 0.001 0.000 0.209 460 G HA3 -0.220 3.741 3.960 0.001 0.000 0.209 460 G C 0.120 175.097 174.900 0.129 0.000 0.997 460 G CA 0.106 45.351 45.100 0.242 0.000 0.640 460 G HN 0.646 nan 8.290 nan 0.000 0.496 461 T N 4.155 118.740 114.554 0.053 0.000 2.871 461 T HA 0.416 4.767 4.350 0.001 0.000 0.296 461 T C -2.018 172.676 174.700 -0.010 0.000 0.998 461 T CA 0.194 62.321 62.100 0.045 0.000 1.162 461 T CB 1.242 70.152 68.868 0.070 0.000 0.947 461 T HN 0.162 nan 8.240 nan 0.000 0.536 462 P HA 0.236 nan 4.420 nan 0.000 0.269 462 P C -0.992 176.332 177.300 0.040 0.000 1.209 462 P CA -0.332 62.663 63.100 -0.175 0.000 0.776 462 P CB 0.543 32.151 31.700 -0.153 0.000 0.876 463 V N 4.485 124.423 119.914 0.039 0.000 2.398 463 V HA 0.233 4.354 4.120 0.001 0.000 0.282 463 V C -0.155 175.986 176.094 0.079 0.000 1.014 463 V CA -0.425 61.940 62.300 0.108 0.000 0.838 463 V CB 0.986 32.879 31.823 0.117 0.000 1.018 463 V HN 0.345 nan 8.190 nan 0.000 0.432 464 L N 5.549 126.755 121.223 -0.028 0.000 2.281 464 L HA 0.565 4.906 4.340 0.001 0.000 0.285 464 L C -0.307 176.633 176.870 0.116 0.000 1.074 464 L CA -0.253 54.487 54.840 -0.167 0.000 0.817 464 L CB 1.293 42.879 42.059 -0.789 0.000 1.168 464 L HN 0.346 nan 8.230 nan 0.000 0.434 465 V N 4.757 124.779 119.914 0.180 0.000 2.444 465 V HA 0.583 4.704 4.120 0.001 0.000 0.294 465 V C -0.332 175.915 176.094 0.255 0.000 1.022 465 V CA -0.508 61.923 62.300 0.219 0.000 0.850 465 V CB 1.052 33.043 31.823 0.280 0.000 0.992 465 V HN 0.602 nan 8.190 nan 0.000 0.426 466 F N 0.000 119.974 119.950 0.040 0.000 2.286 466 F HA 0.000 4.528 4.527 0.001 0.000 0.279 466 F CA 0.000 58.020 58.000 0.033 0.000 1.383 466 F CB 0.000 39.027 39.000 0.045 0.000 1.145 466 F HN 0.000 nan 8.300 nan 0.000 0.574