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 1gvm_1_A DATA FIRST_RESID 192 DATA SEQUENCE GSYPKDKFEK INGTWYYFDS SGYMLADRWR KHTDGNWYWF DNSGEMATGW DATA SEQUENCE KKIADKWYYF NEEGAMKTGW VKYKDTWYYL DAKEGAMVSN AFIQSADGTG DATA SEQUENCE WYYLKPDGTL ADRPEFTVEP DGLITVK 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 192 G HA2 0.000 nan 3.960 nan 0.000 0.244 192 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 192 G C 0.000 174.845 174.900 -0.091 0.000 0.946 192 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 193 S N 0.421 116.027 115.700 -0.156 0.000 2.556 193 S HA 0.366 4.842 4.470 0.011 0.000 0.216 193 S C -0.607 173.568 174.600 -0.708 0.000 0.970 193 S CA -0.001 57.919 58.200 -0.466 0.000 0.912 193 S CB -0.002 62.822 63.200 -0.628 0.000 0.790 193 S HN 0.385 nan 8.310 nan 0.000 0.504 194 Y N 1.474 121.672 120.300 -0.170 0.000 2.646 194 Y HA 0.416 4.972 4.550 0.011 0.000 0.334 194 Y C -2.850 172.898 175.900 -0.252 0.000 1.004 194 Y CA -3.172 54.800 58.100 -0.214 0.000 1.301 194 Y CB -0.204 38.167 38.460 -0.148 0.000 1.093 194 Y HN -0.041 nan 8.280 nan 0.000 0.530 195 P HA 0.085 nan 4.420 nan 0.000 0.261 195 P C -0.549 176.605 177.300 -0.242 0.000 1.183 195 P CA 0.144 63.022 63.100 -0.370 0.000 0.761 195 P CB 0.631 31.791 31.700 -0.900 0.000 0.785 196 K N 2.488 122.826 120.400 -0.104 0.000 2.482 196 K HA 0.145 4.472 4.320 0.011 0.000 0.251 196 K C -0.804 175.775 176.600 -0.035 0.000 0.936 196 K CA -0.743 55.514 56.287 -0.050 0.000 0.791 196 K CB 1.636 34.123 32.500 -0.022 0.000 1.213 196 K HN 0.461 nan 8.250 nan 0.000 0.428 197 D N 3.523 123.891 120.400 -0.053 0.000 2.886 197 D HA -0.215 4.432 4.640 0.011 0.000 0.221 197 D C -0.611 175.670 176.300 -0.032 0.000 1.227 197 D CA 1.417 55.401 54.000 -0.027 0.000 0.746 197 D CB -0.670 40.175 40.800 0.077 0.000 0.935 197 D HN 0.611 nan 8.370 nan 0.000 0.399 198 K N -1.091 119.135 120.400 -0.289 0.000 2.610 198 K HA 0.493 4.820 4.320 0.011 0.000 0.278 198 K C -0.992 175.475 176.600 -0.222 0.000 0.964 198 K CA -0.912 55.344 56.287 -0.051 0.000 0.859 198 K CB 0.895 33.445 32.500 0.083 0.000 1.434 198 K HN -0.139 nan 8.250 nan 0.000 0.410 199 F N 1.100 121.102 119.950 0.086 0.000 2.378 199 F HA 0.364 4.898 4.527 0.010 0.000 0.319 199 F C 0.290 176.296 175.800 0.342 0.000 1.155 199 F CA 0.558 58.681 58.000 0.205 0.000 1.157 199 F CB 1.256 40.375 39.000 0.199 0.000 1.252 199 F HN 0.613 nan 8.300 nan 0.000 0.550 200 E N 1.369 121.974 120.200 0.676 0.000 2.397 200 E HA 0.128 4.484 4.350 0.011 0.000 0.293 200 E C -1.495 175.148 176.600 0.071 0.000 0.930 200 E CA -0.864 55.771 56.400 0.392 0.000 0.793 200 E CB 1.579 31.517 29.700 0.396 0.000 1.259 200 E HN 0.410 nan 8.360 nan 0.000 0.406 201 K N 4.604 124.693 120.400 -0.519 0.000 2.285 201 K HA 0.421 4.748 4.320 0.011 0.000 0.286 201 K C -0.877 175.551 176.600 -0.286 0.000 1.072 201 K CA -0.118 55.659 56.287 -0.850 0.000 0.913 201 K CB 0.471 32.131 32.500 -1.400 0.000 1.067 201 K HN 0.408 nan 8.250 nan 0.000 0.479 202 I N 4.269 124.797 120.570 -0.070 0.000 2.466 202 I HA 0.134 4.311 4.170 0.011 0.000 0.289 202 I C -0.228 175.905 176.117 0.026 0.000 1.026 202 I CA -0.771 60.516 61.300 -0.021 0.000 1.078 202 I CB 1.655 39.606 38.000 -0.081 0.000 1.249 202 I HN 0.864 nan 8.210 nan 0.000 0.429 203 N N 4.293 122.973 118.700 -0.034 0.000 2.735 203 N HA -0.210 4.537 4.740 0.011 0.000 0.248 203 N C 0.894 176.390 175.510 -0.023 0.000 1.083 203 N CA 0.520 53.560 53.050 -0.017 0.000 0.703 203 N CB -0.752 37.743 38.487 0.014 0.000 1.005 203 N HN 1.167 nan 8.380 nan 0.000 0.550 204 G N -1.634 107.116 108.800 -0.083 0.000 2.155 204 G HA2 -0.344 3.622 3.960 0.011 0.000 0.257 204 G HA3 -0.344 3.622 3.960 0.011 0.000 0.257 204 G C 0.067 174.879 174.900 -0.147 0.000 0.983 204 G CA 0.892 45.922 45.100 -0.118 0.000 0.676 204 G HN 0.462 nan 8.290 nan 0.000 0.528 205 T N -0.349 114.130 114.554 -0.126 0.000 2.841 205 T HA 0.509 4.865 4.350 0.011 0.000 0.283 205 T C -0.358 174.182 174.700 -0.265 0.000 1.000 205 T CA -0.473 61.531 62.100 -0.160 0.000 0.977 205 T CB 1.249 70.064 68.868 -0.089 0.000 0.979 205 T HN 0.308 nan 8.240 nan 0.000 0.446 206 W N 2.379 123.587 121.300 -0.154 0.000 2.272 206 W HA 0.552 5.220 4.660 0.012 0.000 0.318 206 W C -0.520 175.849 176.519 -0.251 0.000 1.255 206 W CA -0.232 57.088 57.345 -0.042 0.000 1.200 206 W CB 0.485 29.970 29.460 0.041 0.000 1.170 206 W HN 0.594 nan 8.180 nan 0.000 0.549 207 Y N 1.339 121.810 120.300 0.285 0.000 2.581 207 Y HA 0.378 4.935 4.550 0.011 0.000 0.345 207 Y C -1.112 174.641 175.900 -0.245 0.000 1.036 207 Y CA -1.664 56.389 58.100 -0.079 0.000 1.042 207 Y CB 1.567 39.760 38.460 -0.444 0.000 1.289 207 Y HN 0.267 nan 8.280 nan 0.000 0.471 208 Y N 1.712 121.573 120.300 -0.733 0.000 2.350 208 Y HA 0.585 5.143 4.550 0.012 0.000 0.338 208 Y C -1.741 173.647 175.900 -0.853 0.000 0.961 208 Y CA -1.756 55.755 58.100 -0.983 0.000 1.100 208 Y CB 0.771 38.314 38.460 -1.529 0.000 1.179 208 Y HN 0.493 nan 8.280 nan 0.000 0.454 209 F N 5.650 124.957 119.950 -1.072 0.000 2.404 209 F HA 0.244 4.778 4.527 0.011 0.000 0.354 209 F C 0.374 175.840 175.800 -0.556 0.000 1.122 209 F CA -0.837 56.796 58.000 -0.612 0.000 1.080 209 F CB 0.751 39.512 39.000 -0.398 0.000 1.131 209 F HN 0.609 nan 8.300 nan 0.000 0.471 210 D N 0.673 121.050 120.400 -0.039 0.000 2.398 210 D HA 0.060 4.707 4.640 0.011 0.000 0.264 210 D C 1.003 177.335 176.300 0.055 0.000 1.263 210 D CA -0.461 53.564 54.000 0.043 0.000 1.037 210 D CB 0.227 41.070 40.800 0.073 0.000 1.101 210 D HN 0.323 nan 8.370 nan 0.000 0.551 211 S N -1.157 114.578 115.700 0.059 0.000 2.419 211 S HA -0.116 4.361 4.470 0.011 0.000 0.233 211 S C 1.852 176.483 174.600 0.051 0.000 1.016 211 S CA 0.962 59.188 58.200 0.043 0.000 0.974 211 S CB -0.332 62.889 63.200 0.034 0.000 0.786 211 S HN 0.468 nan 8.310 nan 0.000 0.492 212 S N -0.209 115.546 115.700 0.091 0.000 2.496 212 S HA 0.279 4.755 4.470 0.011 0.000 0.224 212 S C 1.558 176.305 174.600 0.245 0.000 0.996 212 S CA 0.646 58.937 58.200 0.151 0.000 0.927 212 S CB 0.162 63.440 63.200 0.129 0.000 0.774 212 S HN 0.748 nan 8.310 nan 0.000 0.524 213 G N 0.128 109.039 108.800 0.185 0.000 2.134 213 G HA2 -0.211 3.755 3.960 0.011 0.000 0.209 213 G HA3 -0.211 3.755 3.960 0.011 0.000 0.209 213 G C -0.331 174.604 174.900 0.059 0.000 0.993 213 G CA -0.442 44.671 45.100 0.021 0.000 0.669 213 G HN 0.420 nan 8.290 nan 0.000 0.519 214 Y N 0.414 120.784 120.300 0.116 0.000 2.387 214 Y HA 0.724 5.281 4.550 0.011 0.000 0.336 214 Y C 1.226 177.199 175.900 0.121 0.000 1.067 214 Y CA -1.014 57.163 58.100 0.128 0.000 1.114 214 Y CB 1.029 39.509 38.460 0.034 0.000 1.208 214 Y HN 0.170 nan 8.280 nan 0.000 0.458 215 M N 3.505 123.176 119.600 0.119 0.000 2.250 215 M HA 0.155 4.642 4.480 0.011 0.000 0.325 215 M C -0.529 175.675 176.300 -0.161 0.000 1.084 215 M CA 0.418 55.580 55.300 -0.230 0.000 1.161 215 M CB 0.261 32.709 32.600 -0.253 0.000 1.481 215 M HN 0.393 nan 8.290 nan 0.000 0.449 216 L N 1.954 122.979 121.223 -0.332 0.000 2.395 216 L HA 0.645 4.991 4.340 0.011 0.000 0.269 216 L C 0.012 176.734 176.870 -0.247 0.000 1.133 216 L CA -0.642 54.033 54.840 -0.274 0.000 0.812 216 L CB 0.961 42.759 42.059 -0.435 0.000 1.125 216 L HN 0.826 nan 8.230 nan 0.000 0.452 217 A N 1.432 124.163 122.820 -0.148 0.000 2.402 217 A HA 0.528 4.855 4.320 0.011 0.000 0.291 217 A C -0.765 176.733 177.584 -0.143 0.000 1.051 217 A CA -0.479 51.471 52.037 -0.145 0.000 0.716 217 A CB 0.997 19.949 19.000 -0.080 0.000 1.223 217 A HN 0.785 nan 8.150 nan 0.000 0.425 218 D N 0.364 120.593 120.400 -0.285 0.000 2.718 218 D HA -0.128 4.518 4.640 0.011 0.000 0.242 218 D C -0.143 176.131 176.300 -0.044 0.000 1.123 218 D CA 1.704 55.593 54.000 -0.185 0.000 0.690 218 D CB -0.888 39.920 40.800 0.013 0.000 1.059 218 D HN 0.729 nan 8.370 nan 0.000 0.429 219 R N -0.698 119.713 120.500 -0.150 0.000 2.584 219 R HA 0.449 4.795 4.340 0.011 0.000 0.276 219 R C -0.624 175.790 176.300 0.189 0.000 1.046 219 R CA -0.782 55.376 56.100 0.097 0.000 0.906 219 R CB 1.172 31.536 30.300 0.106 0.000 1.215 219 R HN -0.043 nan 8.270 nan 0.000 0.449 220 W N 2.042 123.565 121.300 0.372 0.000 2.215 220 W HA 0.426 5.095 4.660 0.014 0.000 0.342 220 W C 0.774 177.577 176.519 0.473 0.000 1.237 220 W CA -0.084 57.555 57.345 0.490 0.000 1.283 220 W CB 0.691 30.411 29.460 0.433 0.000 1.131 220 W HN 0.021 nan 8.180 nan 0.000 0.606 221 R N 2.936 123.884 120.500 0.746 0.000 2.985 221 R HA 0.073 4.419 4.340 0.011 0.000 0.259 221 R C -0.996 175.407 176.300 0.171 0.000 1.815 221 R CA -0.853 55.458 56.100 0.352 0.000 1.278 221 R CB 0.674 31.052 30.300 0.129 0.000 1.403 221 R HN 0.645 nan 8.270 nan 0.000 0.534 222 K N 2.955 123.207 120.400 -0.247 0.000 2.405 222 K HA -0.098 4.229 4.320 0.011 0.000 0.276 222 K C 0.085 176.586 176.600 -0.166 0.000 1.099 222 K CA 0.282 56.187 56.287 -0.636 0.000 1.120 222 K CB 0.016 31.770 32.500 -1.243 0.000 0.877 222 K HN 0.410 nan 8.250 nan 0.000 0.472 223 H N 2.109 121.167 119.070 -0.019 0.000 2.430 223 H HA 0.020 4.582 4.556 0.011 0.000 0.359 223 H C 0.878 176.198 175.328 -0.014 0.000 1.672 223 H CA 0.706 56.764 56.048 0.017 0.000 1.445 223 H CB 0.971 30.868 29.762 0.226 0.000 1.642 223 H HN 0.594 nan 8.280 nan 0.000 0.593 224 T N -0.591 113.548 114.554 -0.691 0.000 3.118 224 T HA -0.065 4.292 4.350 0.011 0.000 0.260 224 T C 0.472 175.037 174.700 -0.226 0.000 1.139 224 T CA 0.978 62.803 62.100 -0.458 0.000 1.085 224 T CB -0.368 68.177 68.868 -0.537 0.000 0.934 224 T HN 0.680 nan 8.240 nan 0.000 0.518 225 D N -0.540 119.817 120.400 -0.072 0.000 2.340 225 D HA 0.253 4.899 4.640 0.011 0.000 0.217 225 D C 1.354 177.682 176.300 0.046 0.000 1.081 225 D CA 0.557 54.594 54.000 0.062 0.000 0.842 225 D CB -0.562 40.359 40.800 0.203 0.000 0.934 225 D HN 0.299 nan 8.370 nan 0.000 0.511 226 G N -0.184 108.615 108.800 -0.001 0.000 2.136 226 G HA2 -0.285 3.681 3.960 0.011 0.000 0.242 226 G HA3 -0.285 3.681 3.960 0.011 0.000 0.242 226 G C -0.266 174.596 174.900 -0.063 0.000 0.989 226 G CA -0.030 45.040 45.100 -0.049 0.000 0.682 226 G HN 0.524 nan 8.290 nan 0.000 0.522 227 N N -1.316 117.371 118.700 -0.022 0.000 2.404 227 N HA 0.657 5.404 4.740 0.011 0.000 0.297 227 N C -0.661 174.749 175.510 -0.166 0.000 1.163 227 N CA -0.831 52.164 53.050 -0.092 0.000 0.864 227 N CB 1.057 39.441 38.487 -0.171 0.000 1.247 227 N HN 0.235 nan 8.380 nan 0.000 0.510 228 W N 1.011 122.257 121.300 -0.091 0.000 2.438 228 W HA 0.419 5.084 4.660 0.009 0.000 0.324 228 W C -0.781 175.719 176.519 -0.032 0.000 1.119 228 W CA -0.168 57.238 57.345 0.102 0.000 1.221 228 W CB 0.639 30.203 29.460 0.175 0.000 1.253 228 W HN 0.368 nan 8.180 nan 0.000 0.555 229 Y N 1.209 121.843 120.300 0.557 0.000 2.512 229 Y HA 0.396 4.953 4.550 0.012 0.000 0.348 229 Y C -0.835 175.029 175.900 -0.060 0.000 0.990 229 Y CA -1.394 56.796 58.100 0.150 0.000 1.033 229 Y CB 1.525 39.995 38.460 0.017 0.000 1.259 229 Y HN 0.409 nan 8.280 nan 0.000 0.461 230 W N 3.745 124.590 121.300 -0.759 0.000 2.844 230 W HA 0.757 5.423 4.660 0.011 0.000 0.340 230 W C -2.299 173.474 176.519 -1.242 0.000 1.093 230 W CA -1.583 55.164 57.345 -0.996 0.000 1.212 230 W CB 1.221 29.923 29.460 -1.264 0.000 1.422 230 W HN 0.287 nan 8.180 nan 0.000 0.515 231 F N 4.573 123.702 119.950 -1.368 0.000 2.529 231 F HA 0.255 4.788 4.527 0.011 0.000 0.320 231 F C 0.518 175.285 175.800 -1.723 0.000 1.118 231 F CA -1.016 56.317 58.000 -1.111 0.000 0.915 231 F CB 1.089 39.722 39.000 -0.612 0.000 1.161 231 F HN 0.303 nan 8.300 nan 0.000 0.445 232 D N 0.555 120.275 120.400 -1.134 0.000 2.356 232 D HA 0.031 4.677 4.640 0.011 0.000 0.258 232 D C 0.792 176.859 176.300 -0.389 0.000 1.279 232 D CA -0.281 53.210 54.000 -0.848 0.000 1.016 232 D CB 0.404 41.044 40.800 -0.267 0.000 1.107 232 D HN 0.388 nan 8.370 nan 0.000 0.544 233 N N -0.735 117.869 118.700 -0.160 0.000 2.192 233 N HA -0.180 4.566 4.740 0.011 0.000 0.188 233 N C 1.658 177.135 175.510 -0.054 0.000 1.013 233 N CA 1.689 54.696 53.050 -0.073 0.000 0.863 233 N CB -0.273 38.210 38.487 -0.006 0.000 0.990 233 N HN 0.610 nan 8.380 nan 0.000 0.430 234 S N -0.761 114.911 115.700 -0.047 0.000 2.470 234 S HA 0.166 4.643 4.470 0.011 0.000 0.225 234 S C 1.461 176.087 174.600 0.043 0.000 1.006 234 S CA 0.861 59.068 58.200 0.013 0.000 0.934 234 S CB 0.329 63.550 63.200 0.035 0.000 0.778 234 S HN 0.417 nan 8.310 nan 0.000 0.517 235 G N 0.884 109.651 108.800 -0.054 0.000 2.134 235 G HA2 -0.231 3.735 3.960 0.011 0.000 0.209 235 G HA3 -0.231 3.735 3.960 0.011 0.000 0.209 235 G C -0.261 174.590 174.900 -0.081 0.000 0.993 235 G CA 0.096 45.174 45.100 -0.037 0.000 0.669 235 G HN 0.741 nan 8.290 nan 0.000 0.519 236 E N 0.185 120.255 120.200 -0.217 0.000 2.354 236 E HA 0.467 4.824 4.350 0.011 0.000 0.269 236 E C 1.014 177.477 176.600 -0.228 0.000 1.036 236 E CA -0.725 55.451 56.400 -0.373 0.000 0.876 236 E CB 0.353 29.888 29.700 -0.276 0.000 1.009 236 E HN 0.400 nan 8.360 nan 0.000 0.416 237 M N 4.066 123.575 119.600 -0.153 0.000 2.217 237 M HA 0.213 4.700 4.480 0.011 0.000 0.352 237 M C -0.406 175.681 176.300 -0.355 0.000 1.376 237 M CA -0.237 54.897 55.300 -0.277 0.000 1.107 237 M CB 0.498 33.111 32.600 0.022 0.000 1.723 237 M HN 0.618 nan 8.290 nan 0.000 0.461 238 A N 4.536 127.008 122.820 -0.580 0.000 2.561 238 A HA 0.323 4.650 4.320 0.011 0.000 0.234 238 A C -0.018 177.277 177.584 -0.481 0.000 1.055 238 A CA 0.341 52.040 52.037 -0.563 0.000 0.756 238 A CB 0.083 18.469 19.000 -1.023 0.000 0.986 238 A HN 0.871 nan 8.150 nan 0.000 0.505 239 T N 0.720 115.141 114.554 -0.222 0.000 2.993 239 T HA 0.639 4.996 4.350 0.011 0.000 0.312 239 T C 0.466 175.175 174.700 0.016 0.000 1.115 239 T CA 0.892 62.938 62.100 -0.089 0.000 1.027 239 T CB 1.264 70.109 68.868 -0.038 0.000 1.116 239 T HN 2.506 nan 8.240 nan 0.000 0.464 240 G N 2.497 111.263 108.800 -0.055 0.000 2.512 240 G HA2 -0.197 3.770 3.960 0.011 0.000 0.254 240 G HA3 -0.197 3.770 3.960 0.011 0.000 0.254 240 G C -1.031 173.913 174.900 0.073 0.000 1.199 240 G CA -0.054 45.069 45.100 0.039 0.000 0.941 240 G HN 0.714 nan 8.290 nan 0.000 0.569 241 W N 1.499 122.991 121.300 0.320 0.000 2.449 241 W HA 0.769 5.436 4.660 0.011 0.000 0.331 241 W C 0.383 177.124 176.519 0.371 0.000 1.119 241 W CA -0.289 57.304 57.345 0.414 0.000 1.240 241 W CB 1.471 31.164 29.460 0.388 0.000 1.251 241 W HN 0.334 nan 8.180 nan 0.000 0.576 242 K N 2.386 123.084 120.400 0.497 0.000 2.553 242 K HA 0.147 4.473 4.320 0.011 0.000 0.250 242 K C -1.190 175.201 176.600 -0.348 0.000 0.953 242 K CA -1.072 55.243 56.287 0.047 0.000 0.800 242 K CB 2.216 34.731 32.500 0.026 0.000 1.243 242 K HN 0.427 nan 8.250 nan 0.000 0.435 243 K N 4.864 124.726 120.400 -0.897 0.000 2.231 243 K HA 0.317 4.643 4.320 0.011 0.000 0.275 243 K C -0.511 175.732 176.600 -0.595 0.000 1.105 243 K CA -0.258 55.346 56.287 -1.139 0.000 0.931 243 K CB 0.051 31.689 32.500 -1.436 0.000 1.296 243 K HN 0.531 nan 8.250 nan 0.000 0.446 244 I N 3.300 123.635 120.570 -0.391 0.000 2.312 244 I HA 0.198 4.375 4.170 0.011 0.000 0.290 244 I C 0.393 176.443 176.117 -0.112 0.000 1.008 244 I CA -0.570 60.478 61.300 -0.420 0.000 1.226 244 I CB 1.531 39.089 38.000 -0.736 0.000 1.371 244 I HN 0.756 nan 8.210 nan 0.000 0.468 245 A N 4.684 127.442 122.820 -0.103 0.000 2.519 245 A HA -0.255 4.072 4.320 0.011 0.000 0.297 245 A C 0.855 178.427 177.584 -0.021 0.000 1.472 245 A CA 0.982 53.010 52.037 -0.015 0.000 0.739 245 A CB -1.779 17.253 19.000 0.054 0.000 1.096 245 A HN 1.059 nan 8.150 nan 0.000 0.414 246 D N -1.900 118.452 120.400 -0.081 0.000 2.931 246 D HA -0.201 4.446 4.640 0.011 0.000 0.228 246 D C 0.168 176.433 176.300 -0.058 0.000 1.180 246 D CA 2.473 56.427 54.000 -0.078 0.000 0.784 246 D CB -0.683 40.105 40.800 -0.020 0.000 1.093 246 D HN 0.969 nan 8.370 nan 0.000 0.421 247 K N -0.530 119.825 120.400 -0.074 0.000 2.371 247 K HA 0.481 4.808 4.320 0.011 0.000 0.251 247 K C -0.767 175.735 176.600 -0.163 0.000 0.934 247 K CA -0.837 55.418 56.287 -0.052 0.000 0.798 247 K CB 1.201 33.712 32.500 0.018 0.000 1.204 247 K HN -0.010 nan 8.250 nan 0.000 0.427 248 W N 1.522 122.675 121.300 -0.246 0.000 2.449 248 W HA 0.383 5.049 4.660 0.010 0.000 0.331 248 W C -0.441 175.742 176.519 -0.561 0.000 1.119 248 W CA 0.089 57.335 57.345 -0.164 0.000 1.240 248 W CB 0.745 30.223 29.460 0.031 0.000 1.251 248 W HN 0.431 nan 8.180 nan 0.000 0.576 249 Y N 1.134 121.558 120.300 0.207 0.000 2.581 249 Y HA 0.413 4.969 4.550 0.010 0.000 0.345 249 Y C -1.173 174.476 175.900 -0.419 0.000 1.036 249 Y CA -1.615 56.374 58.100 -0.185 0.000 1.042 249 Y CB 1.756 40.056 38.460 -0.267 0.000 1.289 249 Y HN 0.295 nan 8.280 nan 0.000 0.471 250 Y N 1.921 121.713 120.300 -0.848 0.000 2.406 250 Y HA 0.710 5.266 4.550 0.010 0.000 0.340 250 Y C -2.116 173.293 175.900 -0.819 0.000 0.975 250 Y CA -1.807 55.656 58.100 -1.062 0.000 1.056 250 Y CB 0.965 38.465 38.460 -1.601 0.000 1.210 250 Y HN 0.478 nan 8.280 nan 0.000 0.448 251 F N 4.128 123.461 119.950 -1.028 0.000 2.538 251 F HA 0.421 4.956 4.527 0.012 0.000 0.325 251 F C -0.037 175.203 175.800 -0.933 0.000 1.066 251 F CA -1.105 56.477 58.000 -0.697 0.000 0.946 251 F CB 1.300 40.068 39.000 -0.386 0.000 1.199 251 F HN 0.623 nan 8.300 nan 0.000 0.473 252 N N 0.013 118.518 118.700 -0.325 0.000 2.408 252 N HA 0.075 4.821 4.740 0.011 0.000 0.260 252 N C 0.201 175.639 175.510 -0.121 0.000 1.242 252 N CA -0.538 52.389 53.050 -0.205 0.000 0.959 252 N CB 0.190 38.639 38.487 -0.063 0.000 1.201 252 N HN 0.701 nan 8.380 nan 0.000 0.511 253 E N -0.779 119.393 120.200 -0.047 0.000 2.501 253 E HA -0.151 4.206 4.350 0.011 0.000 0.203 253 E C -0.116 176.465 176.600 -0.033 0.000 1.072 253 E CA 0.758 57.149 56.400 -0.015 0.000 0.885 253 E CB -0.181 29.535 29.700 0.027 0.000 0.813 253 E HN 0.610 nan 8.360 nan 0.000 0.556 254 E N -0.529 119.633 120.200 -0.064 0.000 2.498 254 E HA 0.115 4.472 4.350 0.011 0.000 0.203 254 E C 1.398 177.923 176.600 -0.126 0.000 1.013 254 E CA 0.528 56.859 56.400 -0.115 0.000 0.927 254 E CB 1.208 30.846 29.700 -0.104 0.000 1.012 254 E HN 0.358 nan 8.360 nan 0.000 0.482 255 G N 1.549 110.303 108.800 -0.077 0.000 2.313 255 G HA2 -0.280 3.686 3.960 0.011 0.000 0.215 255 G HA3 -0.280 3.686 3.960 0.011 0.000 0.215 255 G C 0.660 175.465 174.900 -0.159 0.000 1.023 255 G CA -0.118 44.971 45.100 -0.018 0.000 0.626 255 G HN 0.528 nan 8.290 nan 0.000 0.503 256 A N 1.560 124.223 122.820 -0.263 0.000 2.520 256 A HA 0.580 4.907 4.320 0.011 0.000 0.245 256 A C 0.698 178.204 177.584 -0.130 0.000 1.072 256 A CA 1.016 52.808 52.037 -0.410 0.000 0.761 256 A CB 0.098 18.961 19.000 -0.229 0.000 1.004 256 A HN 1.341 nan 8.150 nan 0.000 0.499 257 M N 3.694 123.258 119.600 -0.060 0.000 2.217 257 M HA 0.158 4.645 4.480 0.011 0.000 0.352 257 M C -0.041 176.160 176.300 -0.164 0.000 1.376 257 M CA 0.172 55.379 55.300 -0.154 0.000 1.107 257 M CB 0.311 32.888 32.600 -0.038 0.000 1.723 257 M HN 0.557 nan 8.290 nan 0.000 0.461 258 K N 3.243 123.505 120.400 -0.230 0.000 2.098 258 K HA 0.503 4.830 4.320 0.011 0.000 0.257 258 K C -0.189 176.330 176.600 -0.136 0.000 0.999 258 K CA -0.166 56.064 56.287 -0.096 0.000 0.924 258 K CB 1.569 34.105 32.500 0.061 0.000 1.028 258 K HN 0.859 nan 8.250 nan 0.000 0.466 259 T N -2.828 111.663 114.554 -0.104 0.000 2.864 259 T HA 0.700 5.057 4.350 0.011 0.000 0.299 259 T C 0.374 174.968 174.700 -0.177 0.000 1.166 259 T CA -0.056 61.933 62.100 -0.185 0.000 1.007 259 T CB 2.015 70.802 68.868 -0.135 0.000 1.219 259 T HN 0.796 nan 8.240 nan 0.000 0.506 260 G N 0.309 108.875 108.800 -0.391 0.000 2.484 260 G HA2 -0.126 3.841 3.960 0.011 0.000 0.225 260 G HA3 -0.126 3.841 3.960 0.011 0.000 0.225 260 G C -1.300 173.448 174.900 -0.253 0.000 1.250 260 G CA -0.372 44.579 45.100 -0.247 0.000 0.926 260 G HN 0.967 nan 8.290 nan 0.000 0.581 261 W N 0.190 121.644 121.300 0.257 0.000 2.332 261 W HA 0.568 5.233 4.660 0.008 0.000 0.306 261 W C 0.425 177.195 176.519 0.420 0.000 1.149 261 W CA -0.110 57.470 57.345 0.391 0.000 1.271 261 W CB 1.537 31.171 29.460 0.290 0.000 1.243 261 W HN 0.542 nan 8.180 nan 0.000 0.459 262 V N 5.232 125.443 119.914 0.495 0.000 2.555 262 V HA 0.475 4.601 4.120 0.011 0.000 0.302 262 V C -0.551 175.607 176.094 0.106 0.000 1.038 262 V CA -1.312 61.087 62.300 0.165 0.000 0.887 262 V CB 1.539 33.240 31.823 -0.204 0.000 0.991 262 V HN 0.462 nan 8.190 nan 0.000 0.434 263 K N 5.447 125.661 120.400 -0.310 0.000 2.234 263 K HA 0.412 4.739 4.320 0.011 0.000 0.277 263 K C -1.783 174.712 176.600 -0.176 0.000 1.038 263 K CA -0.586 55.346 56.287 -0.591 0.000 0.888 263 K CB 1.057 32.832 32.500 -1.208 0.000 1.091 263 K HN 0.795 nan 8.250 nan 0.000 0.467 264 Y N 3.710 123.938 120.300 -0.121 0.000 2.361 264 Y HA 0.205 4.761 4.550 0.011 0.000 0.337 264 Y C -0.738 175.128 175.900 -0.056 0.000 0.965 264 Y CA -0.630 57.428 58.100 -0.070 0.000 1.091 264 Y CB 1.178 39.559 38.460 -0.132 0.000 1.182 264 Y HN 0.698 nan 8.280 nan 0.000 0.450 265 K N 5.353 125.389 120.400 -0.606 0.000 3.451 265 K HA -0.252 4.075 4.320 0.011 0.000 0.273 265 K C -0.283 176.198 176.600 -0.199 0.000 0.944 265 K CA 1.354 57.369 56.287 -0.454 0.000 0.734 265 K CB -1.361 30.800 32.500 -0.566 0.000 1.437 265 K HN 1.026 nan 8.250 nan 0.000 0.454 266 D N -1.895 118.387 120.400 -0.197 0.000 2.706 266 D HA -0.213 4.434 4.640 0.011 0.000 0.230 266 D C -0.391 175.843 176.300 -0.111 0.000 1.184 266 D CA 1.746 55.649 54.000 -0.163 0.000 0.628 266 D CB -1.005 39.732 40.800 -0.105 0.000 1.019 266 D HN 0.411 nan 8.370 nan 0.000 0.415 267 T N -1.329 113.159 114.554 -0.110 0.000 3.237 267 T HA 0.453 4.810 4.350 0.011 0.000 0.319 267 T C -1.056 173.629 174.700 -0.026 0.000 1.037 267 T CA -0.955 61.120 62.100 -0.042 0.000 1.048 267 T CB 0.270 69.117 68.868 -0.036 0.000 1.081 267 T HN 0.288 nan 8.240 nan 0.000 0.455 268 W N 3.679 124.966 121.300 -0.022 0.000 2.202 268 W HA 0.610 5.278 4.660 0.013 0.000 0.332 268 W C -0.411 176.112 176.519 0.007 0.000 1.263 268 W CA -0.089 57.324 57.345 0.115 0.000 1.223 268 W CB 0.481 30.000 29.460 0.098 0.000 1.128 268 W HN 0.581 nan 8.180 nan 0.000 0.573 269 Y N 1.093 121.717 120.300 0.539 0.000 2.545 269 Y HA 0.340 4.896 4.550 0.010 0.000 0.348 269 Y C -0.980 175.083 175.900 0.271 0.000 1.002 269 Y CA -1.654 56.633 58.100 0.312 0.000 1.039 269 Y CB 1.490 40.067 38.460 0.194 0.000 1.271 269 Y HN 0.300 nan 8.280 nan 0.000 0.467 270 Y N 2.866 123.122 120.300 -0.073 0.000 2.364 270 Y HA 0.685 5.241 4.550 0.010 0.000 0.340 270 Y C -1.599 174.120 175.900 -0.302 0.000 0.975 270 Y CA -1.399 56.356 58.100 -0.576 0.000 1.089 270 Y CB 0.991 38.690 38.460 -1.269 0.000 1.192 270 Y HN 0.532 nan 8.280 nan 0.000 0.454 271 L N 5.886 126.419 121.223 -1.150 0.000 2.298 271 L HA 0.256 4.602 4.340 0.011 0.000 0.284 271 L C -0.542 175.698 176.870 -1.049 0.000 1.013 271 L CA -1.032 53.309 54.840 -0.830 0.000 0.824 271 L CB 1.176 42.937 42.059 -0.496 0.000 1.221 271 L HN 0.665 nan 8.230 nan 0.000 0.418 272 D N 2.811 122.830 120.400 -0.635 0.000 2.502 272 D HA -0.012 4.635 4.640 0.011 0.000 0.249 272 D C 1.041 177.185 176.300 -0.259 0.000 1.188 272 D CA 0.384 54.181 54.000 -0.339 0.000 0.890 272 D CB 1.512 42.210 40.800 -0.170 0.000 1.140 272 D HN 0.624 nan 8.370 nan 0.000 0.505 273 A N 4.430 127.158 122.820 -0.154 0.000 2.125 273 A HA -0.166 4.161 4.320 0.011 0.000 0.219 273 A C 1.930 179.482 177.584 -0.053 0.000 1.156 273 A CA 1.568 53.558 52.037 -0.080 0.000 0.671 273 A CB -0.297 18.707 19.000 0.006 0.000 0.794 273 A HN 0.575 nan 8.150 nan 0.000 0.459 274 K N 0.197 120.563 120.400 -0.056 0.000 1.975 274 K HA -0.049 4.278 4.320 0.011 0.000 0.210 274 K C 1.160 177.693 176.600 -0.112 0.000 1.041 274 K CA 1.733 57.989 56.287 -0.052 0.000 0.942 274 K CB -0.072 32.406 32.500 -0.035 0.000 0.729 274 K HN 0.240 nan 8.250 nan 0.000 0.439 275 E N -1.027 119.080 120.200 -0.155 0.000 2.501 275 E HA 0.204 4.561 4.350 0.011 0.000 0.201 275 E C 0.708 177.165 176.600 -0.239 0.000 1.016 275 E CA 0.570 56.823 56.400 -0.245 0.000 0.920 275 E CB 0.860 30.434 29.700 -0.210 0.000 1.023 275 E HN 0.607 nan 8.360 nan 0.000 0.474 276 G N 1.484 110.162 108.800 -0.205 0.000 2.189 276 G HA2 -0.347 3.620 3.960 0.011 0.000 0.267 276 G HA3 -0.347 3.620 3.960 0.011 0.000 0.267 276 G C 0.651 175.379 174.900 -0.287 0.000 0.975 276 G CA 0.443 45.431 45.100 -0.186 0.000 0.644 276 G HN 0.553 nan 8.290 nan 0.000 0.537 277 A N 0.037 122.638 122.820 -0.364 0.000 2.332 277 A HA 0.729 5.056 4.320 0.011 0.000 0.258 277 A C 0.706 178.057 177.584 -0.388 0.000 1.087 277 A CA 0.440 52.101 52.037 -0.627 0.000 0.802 277 A CB 0.446 19.189 19.000 -0.429 0.000 1.042 277 A HN 1.103 nan 8.150 nan 0.000 0.489 278 M N 3.229 122.645 119.600 -0.306 0.000 2.292 278 M HA 0.257 4.744 4.480 0.011 0.000 0.342 278 M C -0.714 175.539 176.300 -0.079 0.000 1.538 278 M CA -0.114 55.110 55.300 -0.127 0.000 1.163 278 M CB -0.220 32.403 32.600 0.039 0.000 1.823 278 M HN 0.463 nan 8.290 nan 0.000 0.462 279 V N 5.050 124.922 119.914 -0.070 0.000 2.963 279 V HA 0.304 4.431 4.120 0.011 0.000 0.306 279 V C 0.173 176.252 176.094 -0.025 0.000 1.077 279 V CA 0.146 62.439 62.300 -0.012 0.000 1.124 279 V CB 1.266 33.142 31.823 0.090 0.000 0.987 279 V HN 1.020 nan 8.190 nan 0.000 0.487 280 S N 2.312 117.986 115.700 -0.044 0.000 2.535 280 S HA 0.449 4.926 4.470 0.011 0.000 0.272 280 S C -0.421 174.116 174.600 -0.104 0.000 1.149 280 S CA -0.610 57.534 58.200 -0.094 0.000 0.888 280 S CB 1.048 64.213 63.200 -0.058 0.000 1.110 280 S HN 1.205 nan 8.310 nan 0.000 0.463 281 N N 0.262 118.834 118.700 -0.213 0.000 2.696 281 N HA -0.105 4.642 4.740 0.011 0.000 0.256 281 N C -0.457 175.041 175.510 -0.020 0.000 1.031 281 N CA 1.253 54.239 53.050 -0.107 0.000 0.730 281 N CB -1.279 37.227 38.487 0.032 0.000 0.894 281 N HN 1.551 nan 8.380 nan 0.000 0.544 282 A N 0.360 123.093 122.820 -0.145 0.000 2.609 282 A HA 0.737 5.064 4.320 0.011 0.000 0.291 282 A C -1.162 176.404 177.584 -0.031 0.000 1.096 282 A CA -0.716 51.336 52.037 0.025 0.000 0.684 282 A CB 0.834 19.876 19.000 0.071 0.000 1.282 282 A HN 0.172 nan 8.150 nan 0.000 0.412 283 F N 0.819 120.920 119.950 0.250 0.000 2.450 283 F HA 0.685 5.219 4.527 0.012 0.000 0.332 283 F C 0.233 176.268 175.800 0.390 0.000 1.093 283 F CA -0.732 57.484 58.000 0.360 0.000 1.003 283 F CB 1.578 40.730 39.000 0.254 0.000 1.151 283 F HN 0.230 nan 8.300 nan 0.000 0.474 284 I N 1.982 122.899 120.570 0.578 0.000 2.545 284 I HA 0.224 4.401 4.170 0.011 0.000 0.292 284 I C -0.259 176.032 176.117 0.289 0.000 1.040 284 I CA -0.823 60.649 61.300 0.287 0.000 1.068 284 I CB 1.808 39.693 38.000 -0.192 0.000 1.251 284 I HN 0.621 nan 8.210 nan 0.000 0.424 285 Q N 3.453 123.211 119.800 -0.069 0.000 2.337 285 Q HA 0.165 4.511 4.340 0.011 0.000 0.270 285 Q C 0.233 176.141 176.000 -0.153 0.000 1.002 285 Q CA -0.201 55.297 55.803 -0.507 0.000 0.888 285 Q CB 0.957 29.279 28.738 -0.694 0.000 1.222 285 Q HN 0.782 nan 8.270 nan 0.000 0.400 286 S N 2.411 118.010 115.700 -0.169 0.000 2.573 286 S HA 0.139 4.615 4.470 0.011 0.000 0.277 286 S C 1.077 175.650 174.600 -0.046 0.000 1.346 286 S CA -0.131 58.087 58.200 0.031 0.000 1.034 286 S CB 1.245 64.417 63.200 -0.046 0.000 0.879 286 S HN 0.769 nan 8.310 nan 0.000 0.528 287 A N 1.451 124.272 122.820 0.001 0.000 2.032 287 A HA -0.141 4.186 4.320 0.011 0.000 0.221 287 A C 1.575 179.135 177.584 -0.040 0.000 1.165 287 A CA 1.739 53.772 52.037 -0.007 0.000 0.645 287 A CB -0.919 18.081 19.000 -0.000 0.000 0.807 287 A HN 0.989 nan 8.150 nan 0.000 0.453 288 D N -2.041 118.322 120.400 -0.062 0.000 2.388 288 D HA 0.294 4.941 4.640 0.011 0.000 0.221 288 D C 0.986 177.227 176.300 -0.100 0.000 1.133 288 D CA 0.386 54.345 54.000 -0.068 0.000 0.831 288 D CB -0.973 39.793 40.800 -0.058 0.000 0.962 288 D HN 0.645 nan 8.370 nan 0.000 0.502 289 G N -0.037 108.673 108.800 -0.150 0.000 2.341 289 G HA2 -0.335 3.632 3.960 0.011 0.000 0.292 289 G HA3 -0.335 3.632 3.960 0.011 0.000 0.292 289 G C 0.826 175.613 174.900 -0.189 0.000 1.021 289 G CA 0.987 45.965 45.100 -0.204 0.000 0.905 289 G HN 0.407 nan 8.290 nan 0.000 0.508 290 T N -1.238 113.203 114.554 -0.189 0.000 2.990 290 T HA 0.510 4.867 4.350 0.011 0.000 0.249 290 T C 1.261 175.863 174.700 -0.163 0.000 1.039 290 T CA 1.451 63.465 62.100 -0.142 0.000 1.036 290 T CB 0.514 69.318 68.868 -0.107 0.000 0.994 290 T HN 1.381 nan 8.240 nan 0.000 0.489 291 G N -0.594 108.045 108.800 -0.268 0.000 2.619 291 G HA2 0.526 4.493 3.960 0.011 0.000 0.305 291 G HA3 0.526 4.493 3.960 0.011 0.000 0.305 291 G C -2.262 172.361 174.900 -0.461 0.000 1.330 291 G CA -0.909 44.048 45.100 -0.239 0.000 0.789 291 G HN 0.179 nan 8.290 nan 0.000 0.487 292 W N -1.225 120.002 121.300 -0.121 0.000 2.882 292 W HA 0.759 5.421 4.660 0.003 0.000 0.345 292 W C -1.279 175.199 176.519 -0.068 0.000 1.125 292 W CA -0.765 56.588 57.345 0.012 0.000 1.167 292 W CB 1.661 31.202 29.460 0.135 0.000 1.431 292 W HN 0.441 nan 8.180 nan 0.000 0.543 293 Y N 0.947 121.512 120.300 0.441 0.000 2.446 293 Y HA 0.355 4.911 4.550 0.009 0.000 0.345 293 Y C -0.795 175.355 175.900 0.416 0.000 0.984 293 Y CA -1.266 57.029 58.100 0.325 0.000 1.058 293 Y CB 1.722 40.287 38.460 0.175 0.000 1.220 293 Y HN 0.299 nan 8.280 nan 0.000 0.455 294 Y N 4.023 124.520 120.300 0.329 0.000 2.328 294 Y HA 0.605 5.160 4.550 0.009 0.000 0.337 294 Y C -1.394 174.527 175.900 0.035 0.000 1.008 294 Y CA -1.445 56.672 58.100 0.027 0.000 1.129 294 Y CB 0.680 39.066 38.460 -0.124 0.000 1.185 294 Y HN 0.494 nan 8.280 nan 0.000 0.476 295 L N 7.179 127.922 121.223 -0.799 0.000 2.282 295 L HA 0.450 4.796 4.340 0.011 0.000 0.288 295 L C 0.044 176.276 176.870 -1.064 0.000 1.033 295 L CA -0.794 53.678 54.840 -0.614 0.000 0.807 295 L CB 1.190 43.094 42.059 -0.260 0.000 1.209 295 L HN 0.586 nan 8.230 nan 0.000 0.423 296 K N 3.337 123.338 120.400 -0.664 0.000 2.120 296 K HA 0.186 4.512 4.320 0.011 0.000 0.245 296 K C -1.571 174.895 176.600 -0.224 0.000 1.024 296 K CA -1.498 54.541 56.287 -0.413 0.000 0.906 296 K CB 0.649 33.044 32.500 -0.175 0.000 1.051 296 K HN 0.211 nan 8.250 nan 0.000 0.491 297 P HA -0.238 nan 4.420 nan 0.000 0.216 297 P C 0.441 177.704 177.300 -0.061 0.000 1.154 297 P CA 1.612 64.680 63.100 -0.053 0.000 0.865 297 P CB 0.058 31.750 31.700 -0.014 0.000 0.789 298 D N -2.268 118.087 120.400 -0.074 0.000 2.363 298 D HA 0.036 4.683 4.640 0.011 0.000 0.226 298 D C 1.455 177.707 176.300 -0.081 0.000 1.020 298 D CA 0.964 54.919 54.000 -0.075 0.000 0.892 298 D CB -0.871 39.882 40.800 -0.077 0.000 0.900 298 D HN 0.291 nan 8.370 nan 0.000 0.531 299 G N -0.080 108.660 108.800 -0.099 0.000 2.194 299 G HA2 -0.238 3.729 3.960 0.011 0.000 0.236 299 G HA3 -0.238 3.729 3.960 0.011 0.000 0.236 299 G C 0.438 175.223 174.900 -0.191 0.000 0.987 299 G CA 0.294 45.359 45.100 -0.058 0.000 0.635 299 G HN 0.746 nan 8.290 nan 0.000 0.520 300 T N -0.280 114.076 114.554 -0.331 0.000 2.889 300 T HA 0.641 4.998 4.350 0.011 0.000 0.291 300 T C 0.417 174.971 174.700 -0.245 0.000 0.995 300 T CA -0.324 61.476 62.100 -0.500 0.000 1.092 300 T CB 2.466 71.070 68.868 -0.441 0.000 0.954 300 T HN 1.199 nan 8.240 nan 0.000 0.506 301 L N 2.893 124.037 121.223 -0.132 0.000 2.513 301 L HA 0.485 4.832 4.340 0.011 0.000 0.272 301 L C 0.328 177.201 176.870 0.004 0.000 1.187 301 L CA 0.106 54.960 54.840 0.024 0.000 0.895 301 L CB -0.562 41.563 42.059 0.111 0.000 1.147 301 L HN 0.946 nan 8.230 nan 0.000 0.483 302 A N 3.742 126.588 122.820 0.044 0.000 2.309 302 A HA 0.464 4.791 4.320 0.011 0.000 0.298 302 A C 0.232 177.880 177.584 0.106 0.000 1.165 302 A CA -0.424 51.655 52.037 0.070 0.000 0.821 302 A CB 0.263 19.346 19.000 0.138 0.000 1.102 302 A HN 0.874 nan 8.150 nan 0.000 0.500 303 D N 0.520 120.963 120.400 0.072 0.000 2.379 303 D HA 0.143 4.790 4.640 0.011 0.000 0.208 303 D C 0.358 176.695 176.300 0.061 0.000 1.065 303 D CA 0.516 54.563 54.000 0.078 0.000 0.848 303 D CB 0.346 41.181 40.800 0.058 0.000 0.949 303 D HN 0.573 nan 8.370 nan 0.000 0.509 304 R N 1.108 121.631 120.500 0.039 0.000 2.647 304 R HA 0.211 4.558 4.340 0.011 0.000 0.295 304 R C -2.563 173.713 176.300 -0.040 0.000 1.267 304 R CA -1.032 55.077 56.100 0.014 0.000 1.386 304 R CB 1.071 31.374 30.300 0.006 0.000 1.309 304 R HN 0.077 nan 8.270 nan 0.000 0.692 305 P HA 0.014 nan 4.420 nan 0.000 0.268 305 P C -0.652 176.343 177.300 -0.509 0.000 1.204 305 P CA 0.208 63.129 63.100 -0.299 0.000 0.768 305 P CB 1.048 32.551 31.700 -0.327 0.000 0.842 306 E N 1.671 121.550 120.200 -0.535 0.000 2.179 306 E HA 0.474 4.831 4.350 0.011 0.000 0.275 306 E C -0.850 175.399 176.600 -0.585 0.000 0.945 306 E CA -0.461 55.703 56.400 -0.393 0.000 0.792 306 E CB 0.895 30.488 29.700 -0.178 0.000 1.125 306 E HN 0.340 nan 8.360 nan 0.000 0.397 307 F N 0.712 120.639 119.950 -0.038 0.000 2.508 307 F HA 0.395 4.929 4.527 0.012 0.000 0.325 307 F C 0.185 175.962 175.800 -0.040 0.000 1.090 307 F CA -0.916 57.056 58.000 -0.046 0.000 0.945 307 F CB 2.007 40.980 39.000 -0.045 0.000 1.156 307 F HN 0.178 nan 8.300 nan 0.000 0.463 308 T N 0.061 114.694 114.554 0.132 0.000 2.833 308 T HA 0.594 4.951 4.350 0.011 0.000 0.297 308 T C -0.813 173.920 174.700 0.055 0.000 1.015 308 T CA -0.754 61.386 62.100 0.067 0.000 0.963 308 T CB 0.839 69.721 68.868 0.023 0.000 0.955 308 T HN 0.296 nan 8.240 nan 0.000 0.449 309 V N 3.983 123.918 119.914 0.036 0.000 2.364 309 V HA 0.267 4.394 4.120 0.011 0.000 0.272 309 V C 0.684 176.777 176.094 -0.002 0.000 1.036 309 V CA -0.621 61.683 62.300 0.006 0.000 0.880 309 V CB 0.517 32.329 31.823 -0.018 0.000 0.991 309 V HN 0.863 nan 8.190 nan 0.000 0.460 310 E N 7.090 127.287 120.200 -0.006 0.000 2.405 310 E HA 0.177 4.534 4.350 0.011 0.000 0.253 310 E C -1.203 175.389 176.600 -0.013 0.000 1.257 310 E CA -1.302 55.093 56.400 -0.008 0.000 0.960 310 E CB 0.361 30.058 29.700 -0.007 0.000 1.077 310 E HN 0.440 nan 8.360 nan 0.000 0.512 311 P HA -0.207 nan 4.420 nan 0.000 0.215 311 P C 0.614 177.903 177.300 -0.018 0.000 1.157 311 P CA 1.592 64.683 63.100 -0.014 0.000 0.868 311 P CB -0.038 31.655 31.700 -0.011 0.000 0.788 312 D N -1.404 118.985 120.400 -0.018 0.000 2.324 312 D HA 0.084 4.731 4.640 0.011 0.000 0.235 312 D C 1.433 177.715 176.300 -0.029 0.000 1.095 312 D CA 0.555 54.542 54.000 -0.022 0.000 0.871 312 D CB -0.737 40.051 40.800 -0.019 0.000 0.906 312 D HN 0.363 nan 8.370 nan 0.000 0.522 313 G N 0.076 108.856 108.800 -0.033 0.000 2.268 313 G HA2 -0.302 3.665 3.960 0.011 0.000 0.240 313 G HA3 -0.302 3.665 3.960 0.011 0.000 0.240 313 G C 0.149 175.020 174.900 -0.049 0.000 1.010 313 G CA 0.059 45.132 45.100 -0.046 0.000 0.618 313 G HN 0.529 nan 8.290 nan 0.000 0.516 314 L N 1.884 123.086 121.223 -0.036 0.000 2.593 314 L HA 0.459 4.806 4.340 0.011 0.000 0.287 314 L C 0.463 177.320 176.870 -0.023 0.000 1.243 314 L CA 0.647 55.470 54.840 -0.030 0.000 0.890 314 L CB 0.240 42.290 42.059 -0.015 0.000 1.134 314 L HN 0.277 nan 8.230 nan 0.000 0.502 315 I N 3.837 124.396 120.570 -0.019 0.000 2.474 315 I HA 0.426 4.603 4.170 0.011 0.000 0.294 315 I C -0.226 175.923 176.117 0.054 0.000 1.005 315 I CA -0.568 60.740 61.300 0.014 0.000 1.113 315 I CB 1.840 39.829 38.000 -0.018 0.000 1.289 315 I HN 0.688 nan 8.210 nan 0.000 0.436 316 T N 2.899 117.493 114.554 0.066 0.000 2.829 316 T HA 0.729 5.085 4.350 0.011 0.000 0.280 316 T C -0.447 174.254 174.700 0.001 0.000 0.999 316 T CA -0.765 61.355 62.100 0.033 0.000 0.983 316 T CB 1.961 70.834 68.868 0.008 0.000 0.968 316 T HN 0.198 nan 8.240 nan 0.000 0.446 317 V N 2.337 122.190 119.914 -0.103 0.000 2.667 317 V HA 0.725 4.852 4.120 0.011 0.000 0.308 317 V C 0.109 176.032 176.094 -0.285 0.000 1.048 317 V CA -0.830 61.262 62.300 -0.346 0.000 0.928 317 V CB 1.840 33.190 31.823 -0.789 0.000 1.004 317 V HN 0.987 nan 8.190 nan 0.000 0.444 318 K N 0.000 120.206 120.400 -0.324 0.000 2.780 318 K HA 0.000 4.327 4.320 0.011 0.000 0.191 318 K CA 0.000 56.187 56.287 -0.167 0.000 0.838 318 K CB 0.000 32.421 32.500 -0.131 0.000 1.064 318 K HN 0.000 nan 8.250 nan 0.000 0.543