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 3f9z_1_D DATA FIRST_RESID 192 DATA SEQUENCE RKSKAELQSE ERKRIDELIE SGKEEGMKID LIDGKGRGVI ATKQFSRGDF DATA SEQUENCE VVEFHGDLIE ITDAKKREAL YAQDPSTGCY MYYFQYLSKT YCVDATRETN DATA SEQUENCE RLGRLINHSK CGNCQTKLHD IDGVPHLILI ASRDIAAGEE LLYDYGDRSK DATA SEQUENCE ASIEAHPWLK H 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 R HA 0.000 nan 4.340 nan 0.000 0.208 192 R C 0.000 176.302 176.300 0.003 0.000 0.893 192 R CA 0.000 56.101 56.100 0.002 0.000 0.921 192 R CB 0.000 30.302 30.300 0.003 0.000 0.687 193 K N 1.993 122.395 120.400 0.003 0.000 2.322 193 K HA 0.379 4.699 4.320 -0.000 0.000 0.283 193 K C 0.757 177.360 176.600 0.005 0.000 1.042 193 K CA 0.360 56.649 56.287 0.004 0.000 0.958 193 K CB 1.375 33.877 32.500 0.004 0.000 0.984 193 K HN 0.866 nan 8.250 nan 0.000 0.473 194 S N 2.041 117.744 115.700 0.005 0.000 2.587 194 S HA 0.006 4.476 4.470 -0.000 0.000 0.260 194 S C 1.204 175.809 174.600 0.007 0.000 1.353 194 S CA -0.397 57.806 58.200 0.006 0.000 0.995 194 S CB 1.044 64.248 63.200 0.005 0.000 0.912 194 S HN 0.651 nan 8.310 nan 0.000 0.568 195 K N 0.783 121.189 120.400 0.009 0.000 2.147 195 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 195 K C 2.179 178.786 176.600 0.012 0.000 1.049 195 K CA 1.436 57.730 56.287 0.011 0.000 0.936 195 K CB -1.097 31.410 32.500 0.011 0.000 0.722 195 K HN 0.775 nan 8.250 nan 0.000 0.446 196 A N 1.223 124.049 122.820 0.010 0.000 1.873 196 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 196 A C 1.983 179.572 177.584 0.009 0.000 1.186 196 A CA 1.576 53.618 52.037 0.009 0.000 0.616 196 A CB -0.441 18.563 19.000 0.008 0.000 0.823 196 A HN 0.438 nan 8.150 nan 0.000 0.442 197 E N -0.095 120.109 120.200 0.007 0.000 2.077 197 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 197 E C 1.963 178.567 176.600 0.006 0.000 0.989 197 E CA 1.163 57.566 56.400 0.005 0.000 0.800 197 E CB -0.295 29.407 29.700 0.003 0.000 0.746 197 E HN 0.602 nan 8.360 nan 0.000 0.452 198 L N 0.819 122.047 121.223 0.009 0.000 2.017 198 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 198 L C 2.686 179.565 176.870 0.014 0.000 1.073 198 L CA 1.071 55.917 54.840 0.011 0.000 0.745 198 L CB -0.382 41.685 42.059 0.012 0.000 0.894 198 L HN 0.189 nan 8.230 nan 0.000 0.432 199 Q N -0.291 119.520 119.800 0.017 0.000 2.046 199 Q HA -0.177 4.163 4.340 -0.000 0.000 0.200 199 Q C 2.518 178.531 176.000 0.022 0.000 0.975 199 Q CA 2.016 57.833 55.803 0.023 0.000 0.836 199 Q CB -0.362 28.390 28.738 0.024 0.000 0.896 199 Q HN 0.626 nan 8.270 nan 0.000 0.428 200 S N 0.580 116.289 115.700 0.015 0.000 2.368 200 S HA -0.167 4.303 4.470 -0.000 0.000 0.225 200 S C 1.724 176.327 174.600 0.006 0.000 1.030 200 S CA 1.302 59.508 58.200 0.011 0.000 0.999 200 S CB -0.256 62.948 63.200 0.006 0.000 0.844 200 S HN 0.354 nan 8.310 nan 0.000 0.459 201 E N 1.024 121.226 120.200 0.003 0.000 2.106 201 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 201 E C 2.126 178.723 176.600 -0.004 0.000 0.984 201 E CA 1.276 57.674 56.400 -0.003 0.000 0.806 201 E CB -0.167 29.531 29.700 -0.002 0.000 0.750 201 E HN 0.770 nan 8.360 nan 0.000 0.458 202 E N 1.544 121.747 120.200 0.007 0.000 2.072 202 E HA -0.207 4.142 4.350 -0.000 0.000 0.191 202 E C 2.043 178.644 176.600 0.001 0.000 0.985 202 E CA 1.289 57.694 56.400 0.009 0.000 0.801 202 E CB -0.034 29.681 29.700 0.025 0.000 0.750 202 E HN 0.080 nan 8.360 nan 0.000 0.452 203 R N 0.437 120.951 120.500 0.024 0.000 2.096 203 R HA -0.145 4.194 4.340 -0.000 0.000 0.235 203 R C 2.362 178.656 176.300 -0.010 0.000 1.127 203 R CA 1.740 57.869 56.100 0.048 0.000 0.968 203 R CB -0.195 30.152 30.300 0.078 0.000 0.861 203 R HN 0.111 nan 8.270 nan 0.000 0.440 204 K N 0.352 120.738 120.400 -0.023 0.000 2.002 204 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 204 K C 2.192 178.741 176.600 -0.085 0.000 1.048 204 K CA 1.606 57.865 56.287 -0.046 0.000 0.930 204 K CB -0.042 32.438 32.500 -0.032 0.000 0.714 204 K HN 0.169 nan 8.250 nan 0.000 0.438 205 R N 0.389 120.841 120.500 -0.079 0.000 2.115 205 R HA -0.182 4.158 4.340 -0.000 0.000 0.239 205 R C 2.425 178.594 176.300 -0.219 0.000 1.133 205 R CA 2.182 58.218 56.100 -0.107 0.000 0.935 205 R CB -0.579 29.688 30.300 -0.056 0.000 0.853 205 R HN 0.290 nan 8.270 nan 0.000 0.433 206 I N 0.782 121.201 120.570 -0.250 0.000 2.113 206 I HA -0.260 3.910 4.170 -0.000 0.000 0.238 206 I C 1.681 177.458 176.117 -0.567 0.000 1.070 206 I CA 1.389 62.393 61.300 -0.492 0.000 1.332 206 I CB -0.393 37.334 38.000 -0.455 0.000 1.044 206 I HN 0.101 nan 8.210 nan 0.000 0.402 207 D N 0.755 120.970 120.400 -0.309 0.000 2.182 207 D HA -0.177 4.463 4.640 -0.000 0.000 0.201 207 D C 2.086 178.243 176.300 -0.239 0.000 0.986 207 D CA 1.147 55.016 54.000 -0.219 0.000 0.847 207 D CB -0.208 40.561 40.800 -0.052 0.000 0.942 207 D HN 0.436 nan 8.370 nan 0.000 0.467 208 E N -0.160 119.907 120.200 -0.222 0.000 2.152 208 E HA -0.028 4.322 4.350 -0.000 0.000 0.192 208 E C 2.215 178.680 176.600 -0.225 0.000 0.983 208 E CA 0.260 56.552 56.400 -0.179 0.000 0.818 208 E CB 0.025 29.650 29.700 -0.124 0.000 0.758 208 E HN 0.277 nan 8.360 nan 0.000 0.467 209 L N 0.754 121.760 121.223 -0.363 0.000 2.056 209 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 209 L C 2.439 179.073 176.870 -0.395 0.000 1.078 209 L CA 0.908 55.502 54.840 -0.411 0.000 0.749 209 L CB -0.411 41.258 42.059 -0.650 0.000 0.901 209 L HN 0.138 nan 8.230 nan 0.000 0.433 210 I N -0.021 120.221 120.570 -0.547 0.000 2.091 210 I HA -0.324 3.846 4.170 -0.000 0.000 0.239 210 I C 2.532 178.557 176.117 -0.154 0.000 1.061 210 I CA 1.641 62.763 61.300 -0.296 0.000 1.317 210 I CB -0.390 37.389 38.000 -0.368 0.000 1.031 210 I HN 0.316 nan 8.210 nan 0.000 0.401 211 E N 0.463 120.564 120.200 -0.164 0.000 2.153 211 E HA -0.187 4.162 4.350 -0.000 0.000 0.194 211 E C 2.273 178.831 176.600 -0.069 0.000 0.988 211 E CA 1.688 58.035 56.400 -0.089 0.000 0.811 211 E CB -0.104 29.546 29.700 -0.084 0.000 0.746 211 E HN 0.586 nan 8.360 nan 0.000 0.466 212 S N -0.344 115.305 115.700 -0.086 0.000 2.395 212 S HA 0.038 4.507 4.470 -0.000 0.000 0.225 212 S C 1.855 176.419 174.600 -0.060 0.000 1.027 212 S CA 0.618 58.779 58.200 -0.064 0.000 0.965 212 S CB -0.096 63.067 63.200 -0.063 0.000 0.812 212 S HN 0.340 nan 8.310 nan 0.000 0.482 213 G N 1.939 110.701 108.800 -0.063 0.000 2.225 213 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.267 213 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.267 213 G C 0.824 175.698 174.900 -0.043 0.000 1.024 213 G CA 0.634 45.694 45.100 -0.068 0.000 0.784 213 G HN 0.439 nan 8.290 nan 0.000 0.507 214 K N 0.303 120.693 120.400 -0.017 0.000 2.148 214 K HA 0.007 4.327 4.320 -0.000 0.000 0.204 214 K C 1.324 177.938 176.600 0.023 0.000 1.050 214 K CA 1.016 57.301 56.287 -0.004 0.000 0.942 214 K CB -0.202 32.296 32.500 -0.003 0.000 0.724 214 K HN 0.798 nan 8.250 nan 0.000 0.446 215 E N 1.042 121.280 120.200 0.063 0.000 2.320 215 E HA -0.204 4.146 4.350 -0.000 0.000 0.234 215 E C -0.876 175.779 176.600 0.092 0.000 1.183 215 E CA 0.340 56.794 56.400 0.090 0.000 0.713 215 E CB -1.658 28.069 29.700 0.045 0.000 1.226 215 E HN 0.436 nan 8.360 nan 0.000 0.382 216 E N -0.442 119.816 120.200 0.096 0.000 2.383 216 E HA 0.263 4.613 4.350 -0.000 0.000 0.264 216 E C 1.260 177.936 176.600 0.126 0.000 1.050 216 E CA 0.759 57.205 56.400 0.076 0.000 0.896 216 E CB 0.725 30.447 29.700 0.037 0.000 0.982 216 E HN 0.431 nan 8.360 nan 0.000 0.424 217 G N 1.904 110.758 108.800 0.091 0.000 2.141 217 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.242 217 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.242 217 G C -0.079 174.958 174.900 0.228 0.000 0.982 217 G CA 0.117 45.287 45.100 0.117 0.000 0.662 217 G HN 0.351 nan 8.290 nan 0.000 0.527 218 M N -0.581 119.111 119.600 0.154 0.000 2.531 218 M HA 0.593 5.072 4.480 -0.000 0.000 0.286 218 M C -0.386 175.956 176.300 0.069 0.000 1.232 218 M CA -0.865 54.508 55.300 0.121 0.000 0.877 218 M CB 2.723 35.382 32.600 0.098 0.000 1.726 218 M HN 0.299 nan 8.290 nan 0.000 0.463 219 K N 1.240 121.672 120.400 0.053 0.000 2.508 219 K HA 0.718 5.038 4.320 -0.000 0.000 0.260 219 K C -1.575 175.041 176.600 0.026 0.000 0.949 219 K CA -0.825 55.482 56.287 0.034 0.000 0.834 219 K CB 1.943 34.461 32.500 0.029 0.000 1.365 219 K HN 0.648 nan 8.250 nan 0.000 0.437 220 I N 1.787 122.368 120.570 0.019 0.000 2.529 220 I HA 0.133 4.303 4.170 -0.000 0.000 0.284 220 I C -0.229 175.895 176.117 0.012 0.000 1.082 220 I CA 0.186 61.495 61.300 0.015 0.000 1.406 220 I CB 0.840 38.846 38.000 0.010 0.000 1.405 220 I HN 0.704 nan 8.210 nan 0.000 0.548 221 D N 5.222 125.627 120.400 0.009 0.000 2.559 221 D HA 0.482 5.122 4.640 -0.000 0.000 0.250 221 D C -1.114 175.185 176.300 -0.002 0.000 1.135 221 D CA -0.522 53.480 54.000 0.004 0.000 0.955 221 D CB 1.674 42.477 40.800 0.004 0.000 1.442 221 D HN 0.230 nan 8.370 nan 0.000 0.471 222 L N 1.919 123.138 121.223 -0.006 0.000 2.265 222 L HA 0.408 4.747 4.340 -0.000 0.000 0.288 222 L C -0.336 176.523 176.870 -0.018 0.000 1.058 222 L CA -0.729 54.104 54.840 -0.012 0.000 0.809 222 L CB 0.863 42.916 42.059 -0.010 0.000 1.179 222 L HN 0.278 nan 8.230 nan 0.000 0.429 223 I N 2.374 122.926 120.570 -0.029 0.000 2.339 223 I HA 0.160 4.330 4.170 -0.000 0.000 0.290 223 I C 0.140 176.228 176.117 -0.049 0.000 0.994 223 I CA -0.543 60.733 61.300 -0.039 0.000 1.191 223 I CB 1.305 39.274 38.000 -0.052 0.000 1.343 223 I HN 0.509 nan 8.210 nan 0.000 0.458 224 D N 4.998 125.373 120.400 -0.041 0.000 2.520 224 D HA 0.180 4.820 4.640 -0.000 0.000 0.243 224 D C 1.369 177.635 176.300 -0.057 0.000 1.160 224 D CA 1.687 55.662 54.000 -0.041 0.000 0.877 224 D CB 0.621 41.402 40.800 -0.032 0.000 1.150 224 D HN 0.903 nan 8.370 nan 0.000 0.494 225 G N 3.884 112.650 108.800 -0.057 0.000 2.184 225 G HA2 -0.352 3.607 3.960 -0.000 0.000 0.264 225 G HA3 -0.352 3.607 3.960 -0.000 0.000 0.264 225 G C 1.030 175.851 174.900 -0.131 0.000 0.975 225 G CA 0.812 45.870 45.100 -0.071 0.000 0.642 225 G HN 0.597 nan 8.290 nan 0.000 0.536 226 K N -0.341 119.972 120.400 -0.144 0.000 2.391 226 K HA 0.471 4.791 4.320 -0.000 0.000 0.197 226 K C 1.636 178.135 176.600 -0.168 0.000 1.087 226 K CA 0.534 56.687 56.287 -0.223 0.000 1.012 226 K CB 1.087 33.454 32.500 -0.221 0.000 0.925 226 K HN 1.326 nan 8.250 nan 0.000 0.547 227 G N 2.241 110.984 108.800 -0.096 0.000 2.545 227 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.240 227 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.240 227 G C -0.888 173.991 174.900 -0.036 0.000 1.172 227 G CA -0.594 44.474 45.100 -0.054 0.000 0.949 227 G HN 0.181 nan 8.290 nan 0.000 0.574 228 R N 0.606 121.098 120.500 -0.012 0.000 2.531 228 R HA 0.559 4.899 4.340 -0.000 0.000 0.273 228 R C 0.663 176.961 176.300 -0.004 0.000 1.070 228 R CA 0.406 56.506 56.100 0.001 0.000 1.112 228 R CB 0.995 31.309 30.300 0.023 0.000 1.049 228 R HN 1.122 nan 8.270 nan 0.000 0.508 229 G N -0.065 108.735 108.800 0.001 0.000 2.727 229 G HA2 0.520 4.480 3.960 -0.000 0.000 0.289 229 G HA3 0.520 4.480 3.960 -0.000 0.000 0.289 229 G C -1.581 173.333 174.900 0.022 0.000 1.418 229 G CA -0.524 44.582 45.100 0.009 0.000 0.818 229 G HN 0.342 nan 8.290 nan 0.000 0.486 230 V N 1.101 121.032 119.914 0.029 0.000 2.540 230 V HA 0.474 4.594 4.120 -0.000 0.000 0.302 230 V C -0.571 175.536 176.094 0.021 0.000 1.035 230 V CA -0.782 61.535 62.300 0.028 0.000 0.873 230 V CB 1.519 33.362 31.823 0.034 0.000 0.992 230 V HN 0.529 nan 8.190 nan 0.000 0.428 231 I N 3.446 124.032 120.570 0.027 0.000 2.392 231 I HA 0.549 4.719 4.170 -0.000 0.000 0.295 231 I C 0.715 176.869 176.117 0.061 0.000 0.985 231 I CA -0.508 60.813 61.300 0.034 0.000 1.221 231 I CB 1.635 39.653 38.000 0.031 0.000 1.366 231 I HN 0.715 nan 8.210 nan 0.000 0.467 232 A N 4.091 126.961 122.820 0.083 0.000 2.450 232 A HA 0.385 4.705 4.320 -0.000 0.000 0.255 232 A C 1.011 178.683 177.584 0.146 0.000 1.096 232 A CA 0.008 52.156 52.037 0.185 0.000 0.778 232 A CB -0.111 19.038 19.000 0.248 0.000 1.031 232 A HN 0.875 nan 8.150 nan 0.000 0.494 233 T N -0.959 113.683 114.554 0.147 0.000 3.054 233 T HA 0.293 4.643 4.350 -0.000 0.000 0.255 233 T C 0.306 175.030 174.700 0.039 0.000 1.035 233 T CA 0.219 62.364 62.100 0.075 0.000 0.941 233 T CB -0.550 68.351 68.868 0.054 0.000 1.026 233 T HN 0.846 nan 8.240 nan 0.000 0.533 234 K N -0.089 120.333 120.400 0.037 0.000 2.466 234 K HA 0.524 4.844 4.320 -0.000 0.000 0.260 234 K C -0.987 175.578 176.600 -0.059 0.000 1.011 234 K CA -1.121 55.123 56.287 -0.073 0.000 0.871 234 K CB 1.407 33.781 32.500 -0.211 0.000 1.404 234 K HN -0.071 nan 8.250 nan 0.000 0.450 235 Q N 0.512 120.255 119.800 -0.095 0.000 2.373 235 Q HA 0.240 4.580 4.340 -0.000 0.000 0.255 235 Q C -1.200 174.684 176.000 -0.194 0.000 0.980 235 Q CA 0.118 55.899 55.803 -0.036 0.000 0.882 235 Q CB 0.504 29.224 28.738 -0.029 0.000 1.249 235 Q HN 0.399 nan 8.270 nan 0.000 0.438 236 F N -0.170 119.784 119.950 0.007 0.000 2.532 236 F HA 0.310 4.836 4.527 -0.000 0.000 0.321 236 F C 0.193 175.998 175.800 0.008 0.000 1.089 236 F CA -0.684 57.321 58.000 0.008 0.000 0.926 236 F CB 2.105 41.106 39.000 0.002 0.000 1.168 236 F HN 0.330 nan 8.300 nan 0.000 0.459 237 S N 1.635 117.436 115.700 0.168 0.000 2.617 237 S HA 0.383 4.852 4.470 -0.000 0.000 0.283 237 S C -0.180 174.484 174.600 0.107 0.000 1.189 237 S CA -0.853 57.410 58.200 0.104 0.000 1.036 237 S CB 1.238 64.474 63.200 0.059 0.000 1.014 237 S HN 0.594 nan 8.310 nan 0.000 0.522 238 R N 0.667 121.211 120.500 0.072 0.000 2.494 238 R HA 0.159 4.499 4.340 -0.000 0.000 0.291 238 R C 1.245 177.579 176.300 0.057 0.000 0.953 238 R CA 1.489 57.623 56.100 0.056 0.000 1.098 238 R CB -0.595 29.729 30.300 0.040 0.000 0.911 238 R HN 1.023 nan 8.270 nan 0.000 0.407 239 G N 3.135 111.966 108.800 0.052 0.000 2.268 239 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.240 239 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.240 239 G C -0.304 174.641 174.900 0.074 0.000 1.010 239 G CA 0.207 45.338 45.100 0.052 0.000 0.618 239 G HN 0.698 nan 8.290 nan 0.000 0.516 240 D N 0.486 120.950 120.400 0.107 0.000 2.488 240 D HA 0.343 4.982 4.640 -0.000 0.000 0.238 240 D C 0.624 177.023 176.300 0.164 0.000 1.138 240 D CA -0.237 53.864 54.000 0.169 0.000 0.873 240 D CB 0.203 41.163 40.800 0.268 0.000 1.183 240 D HN 0.233 nan 8.370 nan 0.000 0.458 241 F N 2.654 122.629 119.950 0.041 0.000 2.608 241 F HA -0.053 4.473 4.527 -0.000 0.000 0.380 241 F C 0.891 176.734 175.800 0.073 0.000 1.083 241 F CA 0.127 58.131 58.000 0.006 0.000 1.266 241 F CB 0.494 39.475 39.000 -0.032 0.000 1.076 241 F HN 0.111 nan 8.300 nan 0.000 0.574 242 V N 5.752 125.281 119.914 -0.641 0.000 2.599 242 V HA 0.229 4.348 4.120 -0.000 0.000 0.237 242 V C 0.081 175.753 176.094 -0.702 0.000 1.081 242 V CA 0.767 62.701 62.300 -0.611 0.000 1.107 242 V CB 0.559 31.958 31.823 -0.707 0.000 0.808 242 V HN 0.636 nan 8.190 nan 0.000 0.486 243 V N -0.652 118.608 119.914 -1.091 0.000 3.236 243 V HA 0.355 4.475 4.120 -0.000 0.000 0.287 243 V C -1.497 174.274 176.094 -0.538 0.000 1.491 243 V CA -0.782 61.130 62.300 -0.647 0.000 1.037 243 V CB 2.241 33.928 31.823 -0.226 0.000 1.160 243 V HN 0.524 nan 8.190 nan 0.000 0.453 244 E N 2.485 122.686 120.200 0.001 0.000 2.343 244 E HA 0.299 4.649 4.350 -0.000 0.000 0.269 244 E C -1.240 175.418 176.600 0.096 0.000 1.047 244 E CA -0.534 55.944 56.400 0.131 0.000 0.874 244 E CB 1.057 30.940 29.700 0.306 0.000 1.033 244 E HN 0.523 nan 8.360 nan 0.000 0.409 245 F N 5.511 125.442 119.950 -0.030 0.000 2.423 245 F HA 0.127 4.654 4.527 0.000 0.000 0.356 245 F C -0.442 175.402 175.800 0.072 0.000 1.170 245 F CA -0.213 57.796 58.000 0.014 0.000 1.163 245 F CB 0.161 39.144 39.000 -0.029 0.000 1.318 245 F HN 0.425 nan 8.300 nan 0.000 0.569 246 H N 4.777 123.675 119.070 -0.287 0.000 2.466 246 H HA 0.669 5.225 4.556 -0.000 0.000 0.338 246 H C -0.179 175.024 175.328 -0.209 0.000 1.091 246 H CA 0.174 56.141 56.048 -0.135 0.000 1.207 246 H CB 1.381 31.102 29.762 -0.068 0.000 1.466 246 H HN 0.817 nan 8.280 nan 0.000 0.493 247 G N 3.440 112.025 108.800 -0.357 0.000 2.450 247 G HA2 0.013 3.973 3.960 -0.000 0.000 0.273 247 G HA3 0.013 3.973 3.960 -0.000 0.000 0.273 247 G C -1.421 173.365 174.900 -0.190 0.000 1.221 247 G CA -0.693 44.294 45.100 -0.187 0.000 0.900 247 G HN 0.489 nan 8.290 nan 0.000 0.483 248 D N 1.063 121.429 120.400 -0.056 0.000 2.325 248 D HA 0.393 5.033 4.640 -0.000 0.000 0.251 248 D C -0.135 176.158 176.300 -0.011 0.000 1.196 248 D CA -0.083 53.897 54.000 -0.033 0.000 0.866 248 D CB 1.850 42.661 40.800 0.017 0.000 1.101 248 D HN 0.281 nan 8.370 nan 0.000 0.476 249 L N 4.949 126.146 121.223 -0.043 0.000 2.315 249 L HA 0.342 4.682 4.340 -0.000 0.000 0.283 249 L C -0.343 176.537 176.870 0.017 0.000 1.089 249 L CA -0.074 54.761 54.840 -0.009 0.000 0.833 249 L CB -0.129 41.880 42.059 -0.083 0.000 1.170 249 L HN 0.325 nan 8.230 nan 0.000 0.442 250 I N 1.338 121.945 120.570 0.061 0.000 3.002 250 I HA 0.781 4.951 4.170 -0.000 0.000 0.310 250 I C -0.681 175.528 176.117 0.153 0.000 1.087 250 I CA -0.975 60.371 61.300 0.077 0.000 1.017 250 I CB 2.066 40.094 38.000 0.047 0.000 1.226 250 I HN 0.598 nan 8.210 nan 0.000 0.443 251 E N 2.873 123.162 120.200 0.147 0.000 2.267 251 E HA 0.342 4.692 4.350 -0.000 0.000 0.258 251 E C 0.606 177.210 176.600 0.007 0.000 1.074 251 E CA -0.629 55.832 56.400 0.102 0.000 0.915 251 E CB 1.459 31.223 29.700 0.107 0.000 1.186 251 E HN 0.783 nan 8.360 nan 0.000 0.439 252 I N 0.147 120.674 120.570 -0.073 0.000 2.286 252 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 252 I C 1.722 177.849 176.117 0.016 0.000 1.115 252 I CA 2.193 63.484 61.300 -0.016 0.000 1.392 252 I CB -0.212 37.741 38.000 -0.078 0.000 1.065 252 I HN 0.838 nan 8.210 nan 0.000 0.418 253 T N -2.460 112.090 114.554 -0.007 0.000 2.777 253 T HA -0.232 4.118 4.350 -0.000 0.000 0.266 253 T C 1.676 176.381 174.700 0.008 0.000 1.040 253 T CA 1.628 63.727 62.100 -0.001 0.000 1.141 253 T CB -0.513 68.350 68.868 -0.009 0.000 0.868 253 T HN 0.344 nan 8.240 nan 0.000 0.444 254 D N 1.801 122.209 120.400 0.013 0.000 2.117 254 D HA 0.055 4.694 4.640 -0.000 0.000 0.197 254 D C 2.406 178.713 176.300 0.013 0.000 0.987 254 D CA 1.413 55.418 54.000 0.009 0.000 0.829 254 D CB -0.657 40.152 40.800 0.015 0.000 0.961 254 D HN 0.516 nan 8.370 nan 0.000 0.460 255 A N 0.548 123.396 122.820 0.047 0.000 1.883 255 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 255 A C 2.149 179.802 177.584 0.115 0.000 1.186 255 A CA 1.914 54.005 52.037 0.090 0.000 0.624 255 A CB -0.561 18.537 19.000 0.163 0.000 0.822 255 A HN 0.222 nan 8.150 nan 0.000 0.444 256 K N -0.447 120.013 120.400 0.102 0.000 2.057 256 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 256 K C 2.159 178.761 176.600 0.003 0.000 1.049 256 K CA 1.412 57.734 56.287 0.058 0.000 0.931 256 K CB -0.096 32.420 32.500 0.026 0.000 0.714 256 K HN 0.258 nan 8.250 nan 0.000 0.440 257 K N 0.797 121.185 120.400 -0.021 0.000 2.002 257 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 257 K C 2.158 178.681 176.600 -0.129 0.000 1.048 257 K CA 1.364 57.618 56.287 -0.055 0.000 0.930 257 K CB -0.232 32.241 32.500 -0.046 0.000 0.714 257 K HN 0.159 nan 8.250 nan 0.000 0.438 258 R N 0.828 121.218 120.500 -0.184 0.000 2.096 258 R HA -0.178 4.162 4.340 -0.000 0.000 0.240 258 R C 2.387 178.312 176.300 -0.625 0.000 1.139 258 R CA 1.690 57.511 56.100 -0.466 0.000 0.952 258 R CB -0.281 29.787 30.300 -0.386 0.000 0.854 258 R HN 0.354 nan 8.270 nan 0.000 0.436 259 E N 0.264 120.340 120.200 -0.205 0.000 2.085 259 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 259 E C 1.964 178.572 176.600 0.014 0.000 0.994 259 E CA 1.288 57.703 56.400 0.025 0.000 0.801 259 E CB -0.053 29.742 29.700 0.159 0.000 0.743 259 E HN 0.401 nan 8.360 nan 0.000 0.453 260 A N 0.502 123.304 122.820 -0.030 0.000 1.940 260 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 260 A C 2.129 179.702 177.584 -0.019 0.000 1.176 260 A CA 1.230 53.260 52.037 -0.012 0.000 0.631 260 A CB -0.581 18.406 19.000 -0.021 0.000 0.814 260 A HN 0.272 nan 8.150 nan 0.000 0.446 261 L N -2.097 119.068 121.223 -0.097 0.000 2.072 261 L HA -0.144 4.196 4.340 -0.000 0.000 0.205 261 L C 2.518 179.428 176.870 0.068 0.000 1.079 261 L CA 1.002 55.805 54.840 -0.062 0.000 0.752 261 L CB -0.668 41.306 42.059 -0.142 0.000 0.906 261 L HN 0.404 nan 8.230 nan 0.000 0.436 262 Y N 0.269 120.608 120.300 0.065 0.000 2.256 262 Y HA -0.207 4.343 4.550 -0.000 0.000 0.288 262 Y C 2.618 178.562 175.900 0.073 0.000 1.155 262 Y CA 0.576 58.721 58.100 0.076 0.000 1.203 262 Y CB -1.225 37.293 38.460 0.096 0.000 0.980 262 Y HN 0.138 nan 8.280 nan 0.000 0.530 263 A N -0.265 122.683 122.820 0.213 0.000 2.067 263 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 263 A C 2.029 179.680 177.584 0.112 0.000 1.158 263 A CA 1.162 53.287 52.037 0.147 0.000 0.661 263 A CB -0.550 18.515 19.000 0.107 0.000 0.801 263 A HN 0.549 nan 8.150 nan 0.000 0.452 264 Q N -0.881 118.983 119.800 0.105 0.000 2.435 264 Q HA -0.021 4.319 4.340 -0.000 0.000 0.207 264 Q C -0.373 175.677 176.000 0.085 0.000 0.956 264 Q CA 0.548 56.399 55.803 0.080 0.000 0.917 264 Q CB 0.241 29.018 28.738 0.064 0.000 0.997 264 Q HN 0.497 nan 8.270 nan 0.000 0.497 265 D N -0.041 120.425 120.400 0.110 0.000 2.440 265 D HA 0.122 4.762 4.640 -0.000 0.000 0.252 265 D C -1.997 174.363 176.300 0.100 0.000 1.180 265 D CA -2.280 51.779 54.000 0.099 0.000 0.894 265 D CB 1.551 42.419 40.800 0.113 0.000 1.111 265 D HN -0.159 nan 8.370 nan 0.000 0.544 266 P HA -0.114 nan 4.420 nan 0.000 0.225 266 P C 1.096 178.446 177.300 0.083 0.000 1.148 266 P CA 0.630 63.783 63.100 0.088 0.000 0.779 266 P CB 0.171 31.916 31.700 0.076 0.000 0.780 267 S N -1.960 113.783 115.700 0.071 0.000 2.481 267 S HA -0.052 4.418 4.470 -0.000 0.000 0.231 267 S C 1.837 176.476 174.600 0.064 0.000 0.996 267 S CA 1.077 59.315 58.200 0.062 0.000 0.942 267 S CB -1.567 61.660 63.200 0.046 0.000 0.768 267 S HN 0.055 nan 8.310 nan 0.000 0.520 268 T N 1.702 116.293 114.554 0.062 0.000 2.821 268 T HA 0.324 4.674 4.350 -0.000 0.000 0.267 268 T C 1.165 175.929 174.700 0.106 0.000 1.046 268 T CA 1.163 63.273 62.100 0.017 0.000 1.139 268 T CB -1.215 67.632 68.868 -0.034 0.000 0.871 268 T HN 1.074 nan 8.240 nan 0.000 0.454 269 G N -0.253 108.622 108.800 0.125 0.000 2.860 269 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.553 269 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.553 269 G C -0.282 174.648 174.900 0.050 0.000 1.439 269 G CA -0.564 44.612 45.100 0.127 0.000 0.879 269 G HN 0.565 nan 8.290 nan 0.000 0.545 270 C N 0.589 119.751 119.300 -0.230 0.000 2.264 270 C HA 0.647 5.107 4.460 -0.000 0.000 0.322 270 C C 0.239 174.956 174.990 -0.456 0.000 1.210 270 C CA -0.307 58.591 59.018 -0.200 0.000 1.539 270 C CB -0.681 26.981 27.740 -0.130 0.000 2.167 270 C HN 0.593 nan 8.230 nan 0.000 0.463 271 Y N 0.919 121.241 120.300 0.036 0.000 2.738 271 Y HA 0.361 4.911 4.550 -0.000 0.000 0.249 271 Y C 0.648 176.687 175.900 0.230 0.000 1.157 271 Y CA -0.311 57.866 58.100 0.129 0.000 1.189 271 Y CB -0.039 38.457 38.460 0.061 0.000 1.262 271 Y HN 0.533 nan 8.280 nan 0.000 0.554 272 M N 0.459 120.184 119.600 0.208 0.000 2.264 272 M HA 0.318 4.798 4.480 -0.000 0.000 0.352 272 M C -1.528 174.792 176.300 0.034 0.000 1.173 272 M CA -0.662 54.724 55.300 0.143 0.000 1.075 272 M CB 1.415 34.064 32.600 0.081 0.000 1.621 272 M HN 0.010 nan 8.290 nan 0.000 0.457 273 Y N 3.072 123.295 120.300 -0.130 0.000 2.363 273 Y HA 0.436 4.986 4.550 -0.000 0.000 0.325 273 Y C -1.523 174.356 175.900 -0.036 0.000 0.984 273 Y CA -1.553 56.437 58.100 -0.184 0.000 1.248 273 Y CB 0.620 38.744 38.460 -0.560 0.000 1.116 273 Y HN 0.487 nan 8.280 nan 0.000 0.470 274 Y N 6.210 126.752 120.300 0.403 0.000 2.301 274 Y HA 0.487 5.037 4.550 -0.000 0.000 0.325 274 Y C -0.163 175.979 175.900 0.402 0.000 1.203 274 Y CA -0.127 58.146 58.100 0.289 0.000 1.255 274 Y CB 0.821 39.362 38.460 0.136 0.000 1.232 274 Y HN 0.468 nan 8.280 nan 0.000 0.501 275 F N -0.882 119.222 119.950 0.258 0.000 2.713 275 F HA 0.584 5.111 4.527 -0.000 0.000 0.311 275 F C -1.769 174.149 175.800 0.196 0.000 1.141 275 F CA -1.424 56.682 58.000 0.178 0.000 0.939 275 F CB 1.312 40.354 39.000 0.069 0.000 1.325 275 F HN 0.179 nan 8.300 nan 0.000 0.453 276 Q N 1.815 121.794 119.800 0.299 0.000 2.282 276 Q HA 0.403 4.743 4.340 -0.000 0.000 0.260 276 Q C -1.921 174.343 176.000 0.440 0.000 0.964 276 Q CA -0.585 55.337 55.803 0.199 0.000 0.880 276 Q CB 2.596 31.413 28.738 0.132 0.000 1.286 276 Q HN 0.868 nan 8.270 nan 0.000 0.445 277 Y N 1.741 122.195 120.300 0.257 0.000 2.401 277 Y HA 0.237 4.787 4.550 0.000 0.000 0.330 277 Y C -0.198 175.854 175.900 0.253 0.000 1.071 277 Y CA -0.868 57.425 58.100 0.321 0.000 1.049 277 Y CB 0.889 39.623 38.460 0.456 0.000 1.239 277 Y HN 0.654 nan 8.280 nan 0.000 0.437 278 L N 5.614 126.656 121.223 -0.301 0.000 3.833 278 L HA -0.376 3.964 4.340 -0.000 0.000 0.447 278 L C 0.599 177.421 176.870 -0.080 0.000 1.213 278 L CA 1.205 55.883 54.840 -0.271 0.000 0.801 278 L CB -2.167 39.609 42.059 -0.472 0.000 1.676 278 L HN 0.869 nan 8.230 nan 0.000 0.883 279 S N -2.441 113.244 115.700 -0.025 0.000 3.361 279 S HA -0.172 4.298 4.470 -0.000 0.000 0.288 279 S C 0.303 174.876 174.600 -0.045 0.000 1.269 279 S CA 1.830 60.016 58.200 -0.023 0.000 0.976 279 S CB -0.668 62.513 63.200 -0.031 0.000 1.162 279 S HN 0.715 nan 8.310 nan 0.000 0.643 280 K N 0.401 120.768 120.400 -0.055 0.000 2.477 280 K HA 0.522 4.841 4.320 -0.000 0.000 0.255 280 K C -0.564 175.793 176.600 -0.405 0.000 0.952 280 K CA -0.753 55.399 56.287 -0.225 0.000 0.826 280 K CB 1.690 34.026 32.500 -0.274 0.000 1.331 280 K HN 0.020 nan 8.250 nan 0.000 0.437 281 T N 1.840 116.087 114.554 -0.511 0.000 2.806 281 T HA 0.403 4.753 4.350 -0.000 0.000 0.290 281 T C -0.839 173.333 174.700 -0.879 0.000 0.966 281 T CA -0.150 61.660 62.100 -0.482 0.000 1.060 281 T CB 0.100 68.842 68.868 -0.211 0.000 0.927 281 T HN 0.270 nan 8.240 nan 0.000 0.485 282 Y N 0.081 120.096 120.300 -0.476 0.000 2.662 282 Y HA 0.695 5.245 4.550 -0.000 0.000 0.335 282 Y C 0.132 175.687 175.900 -0.574 0.000 1.066 282 Y CA -1.273 56.485 58.100 -0.571 0.000 1.116 282 Y CB 1.524 39.535 38.460 -0.750 0.000 1.308 282 Y HN 0.731 nan 8.280 nan 0.000 0.502 283 C N 0.974 120.191 119.300 -0.138 0.000 2.701 283 C HA 0.742 5.201 4.460 -0.000 0.000 0.336 283 C C -1.322 173.743 174.990 0.126 0.000 1.123 283 C CA -0.618 58.323 59.018 -0.128 0.000 1.326 283 C CB 0.221 27.677 27.740 -0.472 0.000 1.833 283 C HN 0.582 nan 8.230 nan 0.000 0.473 284 V N 5.405 125.480 119.914 0.269 0.000 2.353 284 V HA 0.270 4.390 4.120 -0.000 0.000 0.264 284 V C 0.055 176.319 176.094 0.283 0.000 1.049 284 V CA 0.226 62.687 62.300 0.269 0.000 0.896 284 V CB 0.990 33.038 31.823 0.374 0.000 1.025 284 V HN 0.854 nan 8.190 nan 0.000 0.475 285 D N 4.948 125.448 120.400 0.168 0.000 2.428 285 D HA 0.436 5.076 4.640 -0.000 0.000 0.221 285 D C 0.540 176.935 176.300 0.158 0.000 1.123 285 D CA -0.399 53.711 54.000 0.183 0.000 0.869 285 D CB 1.590 42.485 40.800 0.158 0.000 1.032 285 D HN 0.572 nan 8.370 nan 0.000 0.506 286 A N 3.251 126.196 122.820 0.209 0.000 2.577 286 A HA 0.166 4.486 4.320 -0.000 0.000 0.280 286 A C 1.655 179.212 177.584 -0.046 0.000 1.331 286 A CA -0.288 51.767 52.037 0.031 0.000 0.935 286 A CB -0.187 18.703 19.000 -0.184 0.000 1.082 286 A HN 0.539 nan 8.150 nan 0.000 0.525 287 T N -0.085 114.456 114.554 -0.022 0.000 2.746 287 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 287 T C 1.253 175.749 174.700 -0.340 0.000 1.039 287 T CA 0.956 62.911 62.100 -0.241 0.000 1.142 287 T CB -0.227 68.404 68.868 -0.395 0.000 0.866 287 T HN 0.619 nan 8.240 nan 0.000 0.444 288 R N 2.304 122.699 120.500 -0.176 0.000 2.570 288 R HA -0.009 4.331 4.340 -0.000 0.000 0.277 288 R C -0.255 175.924 176.300 -0.202 0.000 1.039 288 R CA 0.033 56.046 56.100 -0.145 0.000 1.065 288 R CB 0.343 30.608 30.300 -0.058 0.000 0.964 288 R HN 0.198 nan 8.270 nan 0.000 0.428 289 E N 2.742 122.829 120.200 -0.189 0.000 2.324 289 E HA 0.032 4.382 4.350 -0.000 0.000 0.271 289 E C -0.090 176.445 176.600 -0.108 0.000 1.028 289 E CA 0.385 56.680 56.400 -0.174 0.000 0.890 289 E CB 1.348 30.966 29.700 -0.137 0.000 1.004 289 E HN 0.738 nan 8.360 nan 0.000 0.431 290 T N -0.652 113.841 114.554 -0.103 0.000 2.669 290 T HA 0.250 4.600 4.350 -0.000 0.000 0.283 290 T C 0.687 175.350 174.700 -0.063 0.000 1.019 290 T CA -0.842 61.219 62.100 -0.066 0.000 1.039 290 T CB 0.689 69.528 68.868 -0.049 0.000 1.374 290 T HN 0.309 nan 8.240 nan 0.000 0.523 291 N N -0.399 118.270 118.700 -0.052 0.000 2.322 291 N HA 0.049 4.789 4.740 -0.000 0.000 0.194 291 N C 0.001 175.480 175.510 -0.053 0.000 1.126 291 N CA -0.399 52.623 53.050 -0.047 0.000 0.845 291 N CB -0.238 38.225 38.487 -0.040 0.000 0.976 291 N HN 0.301 nan 8.380 nan 0.000 0.475 292 R N 0.645 121.105 120.500 -0.067 0.000 2.594 292 R HA 0.205 4.545 4.340 -0.000 0.000 0.272 292 R C 1.240 177.505 176.300 -0.058 0.000 1.074 292 R CA -0.285 55.769 56.100 -0.076 0.000 1.105 292 R CB 0.759 31.007 30.300 -0.088 0.000 1.008 292 R HN 0.202 nan 8.270 nan 0.000 0.472 293 L N 0.990 122.188 121.223 -0.041 0.000 2.463 293 L HA 0.120 4.460 4.340 -0.000 0.000 0.219 293 L C 2.186 179.057 176.870 0.002 0.000 1.088 293 L CA 0.806 55.639 54.840 -0.012 0.000 0.849 293 L CB -0.233 41.826 42.059 0.001 0.000 1.012 293 L HN 0.823 nan 8.230 nan 0.000 0.468 294 G N 1.736 110.516 108.800 -0.034 0.000 2.446 294 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 294 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 294 G C 1.632 176.564 174.900 0.054 0.000 1.168 294 G CA 0.945 46.046 45.100 0.003 0.000 0.771 294 G HN 0.477 nan 8.290 nan 0.000 0.551 295 R N 0.211 120.601 120.500 -0.184 0.000 2.241 295 R HA 0.124 4.464 4.340 -0.000 0.000 0.224 295 R C 1.834 178.293 176.300 0.265 0.000 1.101 295 R CA 0.993 57.059 56.100 -0.057 0.000 0.995 295 R CB -0.465 29.731 30.300 -0.174 0.000 0.870 295 R HN 0.404 nan 8.270 nan 0.000 0.463 296 L N 1.030 122.361 121.223 0.180 0.000 2.607 296 L HA 0.305 4.645 4.340 -0.000 0.000 0.228 296 L C 0.650 177.629 176.870 0.182 0.000 1.123 296 L CA -0.282 54.664 54.840 0.177 0.000 0.890 296 L CB 0.137 42.254 42.059 0.096 0.000 1.103 296 L HN 0.095 nan 8.230 nan 0.000 0.468 297 I N 0.907 121.639 120.570 0.270 0.000 2.441 297 I HA 0.037 4.207 4.170 -0.000 0.000 0.287 297 I C 0.273 176.573 176.117 0.305 0.000 1.049 297 I CA -0.114 61.361 61.300 0.291 0.000 1.381 297 I CB 0.528 38.773 38.000 0.408 0.000 1.409 297 I HN 0.176 nan 8.210 nan 0.000 0.523 298 N N 3.808 122.572 118.700 0.106 0.000 2.379 298 N HA 0.149 4.889 4.740 -0.000 0.000 0.260 298 N C -0.493 174.841 175.510 -0.294 0.000 1.254 298 N CA -0.412 52.590 53.050 -0.080 0.000 0.958 298 N CB 0.517 38.905 38.487 -0.165 0.000 1.208 298 N HN 0.537 nan 8.380 nan 0.000 0.532 299 H N -1.116 117.481 119.070 -0.788 0.000 2.487 299 H HA 0.492 5.048 4.556 -0.000 0.000 0.333 299 H C -0.973 174.146 175.328 -0.348 0.000 1.114 299 H CA -0.022 55.474 56.048 -0.920 0.000 1.310 299 H CB 0.739 29.711 29.762 -1.316 0.000 1.462 299 H HN 0.231 nan 8.280 nan 0.000 0.516 300 S N 2.737 117.837 115.700 -1.000 0.000 2.543 300 S HA 0.182 4.652 4.470 -0.000 0.000 0.271 300 S C 0.329 174.473 174.600 -0.759 0.000 1.148 300 S CA -0.873 56.855 58.200 -0.785 0.000 0.914 300 S CB 1.184 64.188 63.200 -0.327 0.000 1.096 300 S HN 0.859 nan 8.310 nan 0.000 0.471 301 K N 1.034 121.086 120.400 -0.580 0.000 2.209 301 K HA -0.009 4.311 4.320 -0.000 0.000 0.204 301 K C 0.929 177.417 176.600 -0.187 0.000 1.048 301 K CA 1.023 57.156 56.287 -0.257 0.000 0.940 301 K CB -0.002 32.423 32.500 -0.125 0.000 0.729 301 K HN 0.482 nan 8.250 nan 0.000 0.451 302 C N 1.556 120.717 119.300 -0.232 0.000 2.534 302 C HA 0.417 4.877 4.460 -0.000 0.000 0.285 302 C C 0.915 175.833 174.990 -0.120 0.000 1.505 302 C CA -1.089 57.841 59.018 -0.146 0.000 1.715 302 C CB -1.413 26.240 27.740 -0.144 0.000 2.935 302 C HN 0.440 nan 8.230 nan 0.000 0.540 303 G N 1.858 110.592 108.800 -0.111 0.000 2.504 303 G HA2 0.208 4.168 3.960 -0.000 0.000 0.257 303 G HA3 0.208 4.168 3.960 -0.000 0.000 0.257 303 G C 0.688 175.573 174.900 -0.024 0.000 1.451 303 G CA 0.244 45.303 45.100 -0.069 0.000 1.059 303 G HN 0.611 nan 8.290 nan 0.000 0.550 304 N N -2.380 116.317 118.700 -0.006 0.000 2.171 304 N HA 0.153 4.893 4.740 -0.000 0.000 0.212 304 N C -0.220 175.283 175.510 -0.012 0.000 1.184 304 N CA -0.331 52.715 53.050 -0.008 0.000 0.888 304 N CB 0.081 38.560 38.487 -0.014 0.000 1.038 304 N HN 0.292 nan 8.380 nan 0.000 0.517 305 C N 0.036 119.349 119.300 0.021 0.000 2.667 305 C HA 0.654 5.114 4.460 -0.000 0.000 0.323 305 C C -0.646 174.380 174.990 0.060 0.000 1.214 305 C CA -0.834 58.189 59.018 0.007 0.000 1.721 305 C CB 1.539 29.269 27.740 -0.016 0.000 2.275 305 C HN 0.448 nan 8.230 nan 0.000 0.491 306 Q N 0.715 120.519 119.800 0.006 0.000 2.321 306 Q HA 0.466 4.806 4.340 -0.000 0.000 0.270 306 Q C -0.889 175.086 176.000 -0.043 0.000 1.032 306 Q CA -0.003 55.818 55.803 0.029 0.000 0.784 306 Q CB 1.466 30.220 28.738 0.026 0.000 1.264 306 Q HN 0.806 nan 8.270 nan 0.000 0.448 307 T N 4.471 119.003 114.554 -0.038 0.000 2.851 307 T HA 0.342 4.692 4.350 -0.000 0.000 0.298 307 T C -0.536 174.110 174.700 -0.089 0.000 0.977 307 T CA -0.352 61.668 62.100 -0.133 0.000 1.126 307 T CB 0.461 69.246 68.868 -0.139 0.000 0.916 307 T HN 0.307 nan 8.240 nan 0.000 0.529 308 K N 2.039 122.369 120.400 -0.117 0.000 2.385 308 K HA 0.469 4.788 4.320 -0.000 0.000 0.248 308 K C -0.844 175.696 176.600 -0.101 0.000 0.955 308 K CA -1.081 55.169 56.287 -0.062 0.000 0.816 308 K CB 2.547 35.043 32.500 -0.006 0.000 1.250 308 K HN 0.389 nan 8.250 nan 0.000 0.434 309 L N 2.230 123.414 121.223 -0.066 0.000 2.281 309 L HA 0.266 4.606 4.340 -0.000 0.000 0.285 309 L C -0.738 176.153 176.870 0.035 0.000 1.074 309 L CA 0.096 54.879 54.840 -0.096 0.000 0.817 309 L CB 0.168 42.201 42.059 -0.043 0.000 1.168 309 L HN 0.584 nan 8.230 nan 0.000 0.434 310 H N 3.179 122.203 119.070 -0.077 0.000 2.589 310 H HA 0.427 4.983 4.556 -0.000 0.000 0.335 310 H C -1.450 173.884 175.328 0.010 0.000 1.019 310 H CA -0.656 55.387 56.048 -0.007 0.000 1.213 310 H CB 1.047 30.814 29.762 0.009 0.000 1.472 310 H HN 0.665 nan 8.280 nan 0.000 0.508 311 D N 5.382 125.570 120.400 -0.353 0.000 2.329 311 D HA 0.198 4.838 4.640 -0.000 0.000 0.232 311 D C -0.551 175.554 176.300 -0.326 0.000 1.088 311 D CA -0.429 53.444 54.000 -0.213 0.000 0.835 311 D CB 0.544 41.340 40.800 -0.006 0.000 1.078 311 D HN 0.553 nan 8.370 nan 0.000 0.495 312 I N 2.659 123.159 120.570 -0.117 0.000 2.339 312 I HA 0.155 4.325 4.170 -0.000 0.000 0.290 312 I C 0.502 176.622 176.117 0.005 0.000 0.994 312 I CA -0.759 60.503 61.300 -0.064 0.000 1.191 312 I CB 1.381 39.373 38.000 -0.013 0.000 1.343 312 I HN 0.290 nan 8.210 nan 0.000 0.458 313 D N 5.542 125.938 120.400 -0.006 0.000 2.702 313 D HA -0.221 4.419 4.640 -0.000 0.000 0.233 313 D C 1.116 177.434 176.300 0.031 0.000 1.164 313 D CA 1.706 55.715 54.000 0.014 0.000 0.638 313 D CB -0.724 40.085 40.800 0.015 0.000 1.041 313 D HN 1.140 nan 8.370 nan 0.000 0.422 314 G N -2.165 106.666 108.800 0.051 0.000 2.157 314 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.248 314 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.248 314 G C 0.220 175.157 174.900 0.061 0.000 0.979 314 G CA 0.139 45.301 45.100 0.103 0.000 0.650 314 G HN 0.857 nan 8.290 nan 0.000 0.529 315 V N 2.638 122.533 119.914 -0.032 0.000 2.409 315 V HA 0.560 4.680 4.120 -0.000 0.000 0.291 315 V C -1.785 174.110 176.094 -0.332 0.000 1.020 315 V CA -1.691 60.500 62.300 -0.181 0.000 0.848 315 V CB 2.114 33.868 31.823 -0.115 0.000 0.990 315 V HN 0.189 nan 8.190 nan 0.000 0.430 316 P HA 0.345 nan 4.420 nan 0.000 0.279 316 P C -0.982 175.970 177.300 -0.580 0.000 1.239 316 P CA -0.093 62.598 63.100 -0.681 0.000 0.789 316 P CB 0.799 31.940 31.700 -0.931 0.000 0.933 317 H N 1.700 120.597 119.070 -0.288 0.000 2.717 317 H HA 0.377 4.932 4.556 -0.000 0.000 0.366 317 H C -0.312 174.839 175.328 -0.296 0.000 1.132 317 H CA -0.829 55.099 56.048 -0.199 0.000 1.180 317 H CB 1.946 31.702 29.762 -0.011 0.000 1.678 317 H HN 0.282 nan 8.280 nan 0.000 0.537 318 L N 4.888 125.966 121.223 -0.242 0.000 2.257 318 L HA 0.403 4.742 4.340 -0.000 0.000 0.290 318 L C 0.292 177.089 176.870 -0.122 0.000 1.044 318 L CA -0.506 54.126 54.840 -0.346 0.000 0.810 318 L CB 0.525 42.227 42.059 -0.595 0.000 1.193 318 L HN 0.422 nan 8.230 nan 0.000 0.425 319 I N 0.854 121.355 120.570 -0.115 0.000 2.646 319 I HA 0.519 4.689 4.170 -0.000 0.000 0.299 319 I C -1.117 174.869 176.117 -0.218 0.000 1.036 319 I CA -1.107 60.141 61.300 -0.086 0.000 1.074 319 I CB 2.047 40.106 38.000 0.099 0.000 1.258 319 I HN 0.218 nan 8.210 nan 0.000 0.430 320 L N 6.302 127.318 121.223 -0.345 0.000 2.276 320 L HA 0.486 4.826 4.340 -0.000 0.000 0.286 320 L C -0.169 176.482 176.870 -0.365 0.000 1.061 320 L CA -0.220 54.412 54.840 -0.346 0.000 0.807 320 L CB 1.065 42.907 42.059 -0.361 0.000 1.177 320 L HN 0.439 nan 8.230 nan 0.000 0.429 321 I N 2.402 122.845 120.570 -0.211 0.000 2.530 321 I HA 0.503 4.673 4.170 -0.000 0.000 0.297 321 I C 0.442 176.495 176.117 -0.106 0.000 1.011 321 I CA -1.065 60.151 61.300 -0.138 0.000 1.107 321 I CB 1.688 39.659 38.000 -0.049 0.000 1.285 321 I HN 0.618 nan 8.210 nan 0.000 0.436 322 A N 3.611 126.384 122.820 -0.078 0.000 2.492 322 A HA 0.284 4.604 4.320 -0.000 0.000 0.254 322 A C 1.125 178.704 177.584 -0.007 0.000 1.091 322 A CA 0.258 52.267 52.037 -0.048 0.000 0.768 322 A CB 0.039 19.045 19.000 0.011 0.000 1.028 322 A HN 0.873 nan 8.150 nan 0.000 0.498 323 S N 2.116 117.813 115.700 -0.006 0.000 2.528 323 S HA 0.160 4.630 4.470 -0.000 0.000 0.219 323 S C 0.693 175.303 174.600 0.016 0.000 0.985 323 S CA 0.385 58.590 58.200 0.009 0.000 0.914 323 S CB -0.221 62.986 63.200 0.012 0.000 0.776 323 S HN 0.970 nan 8.310 nan 0.000 0.526 324 R N -0.796 119.716 120.500 0.020 0.000 2.762 324 R HA 0.504 4.844 4.340 -0.000 0.000 0.271 324 R C -2.214 174.112 176.300 0.044 0.000 1.038 324 R CA -1.040 55.077 56.100 0.028 0.000 0.906 324 R CB -0.256 30.056 30.300 0.021 0.000 1.259 324 R HN -0.131 nan 8.270 nan 0.000 0.457 325 D N 0.858 121.287 120.400 0.048 0.000 2.455 325 D HA 0.235 4.874 4.640 -0.000 0.000 0.241 325 D C -0.227 176.115 176.300 0.071 0.000 1.138 325 D CA 0.447 54.487 54.000 0.066 0.000 0.877 325 D CB 0.615 41.445 40.800 0.050 0.000 1.187 325 D HN 0.307 nan 8.370 nan 0.000 0.451 326 I N 1.626 122.263 120.570 0.112 0.000 2.389 326 I HA 0.385 4.555 4.170 -0.000 0.000 0.288 326 I C 0.277 176.472 176.117 0.129 0.000 0.999 326 I CA -1.003 60.365 61.300 0.114 0.000 1.129 326 I CB 1.696 39.777 38.000 0.136 0.000 1.288 326 I HN 0.277 nan 8.210 nan 0.000 0.444 327 A N 4.911 127.782 122.820 0.085 0.000 2.354 327 A HA 0.724 5.044 4.320 -0.000 0.000 0.269 327 A C 0.483 178.118 177.584 0.084 0.000 1.109 327 A CA -0.391 51.688 52.037 0.069 0.000 0.800 327 A CB 0.584 19.611 19.000 0.044 0.000 1.045 327 A HN 0.849 nan 8.150 nan 0.000 0.489 328 A N 0.866 123.729 122.820 0.071 0.000 2.540 328 A HA 0.478 4.797 4.320 -0.000 0.000 0.239 328 A C 1.554 179.170 177.584 0.053 0.000 1.061 328 A CA 0.899 52.978 52.037 0.070 0.000 0.758 328 A CB -0.564 18.459 19.000 0.039 0.000 0.991 328 A HN 2.720 nan 8.150 nan 0.000 0.502 329 G N 1.147 109.980 108.800 0.056 0.000 2.238 329 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 329 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 329 G C 0.123 175.045 174.900 0.035 0.000 0.996 329 G CA 0.254 45.377 45.100 0.038 0.000 0.632 329 G HN 0.839 nan 8.290 nan 0.000 0.503 330 E N 1.197 121.423 120.200 0.044 0.000 2.373 330 E HA 0.322 4.672 4.350 -0.000 0.000 0.267 330 E C 0.218 176.832 176.600 0.024 0.000 1.032 330 E CA -0.267 56.153 56.400 0.032 0.000 0.889 330 E CB 0.896 30.616 29.700 0.035 0.000 0.984 330 E HN 0.459 nan 8.360 nan 0.000 0.425 331 E N 3.137 123.344 120.200 0.012 0.000 2.324 331 E HA 0.037 4.387 4.350 -0.000 0.000 0.271 331 E C -0.608 175.991 176.600 -0.001 0.000 1.028 331 E CA -0.313 56.090 56.400 0.004 0.000 0.890 331 E CB 0.511 30.208 29.700 -0.005 0.000 1.004 331 E HN 0.343 nan 8.360 nan 0.000 0.431 332 L N 6.001 127.222 121.223 -0.003 0.000 2.410 332 L HA 0.229 4.569 4.340 -0.000 0.000 0.273 332 L C -0.210 176.683 176.870 0.039 0.000 1.152 332 L CA 0.080 54.915 54.840 -0.008 0.000 0.855 332 L CB 0.137 42.171 42.059 -0.041 0.000 1.129 332 L HN 0.481 nan 8.230 nan 0.000 0.463 333 L N 4.546 125.798 121.223 0.049 0.000 2.445 333 L HA 0.541 4.880 4.340 -0.000 0.000 0.262 333 L C -0.985 175.962 176.870 0.128 0.000 0.974 333 L CA -0.820 54.041 54.840 0.036 0.000 0.822 333 L CB 2.076 44.097 42.059 -0.064 0.000 1.339 333 L HN 0.475 nan 8.230 nan 0.000 0.409 334 Y N -1.303 119.011 120.300 0.023 0.000 2.609 334 Y HA 0.610 5.160 4.550 -0.000 0.000 0.342 334 Y C -0.930 175.009 175.900 0.066 0.000 1.058 334 Y CA -1.375 56.755 58.100 0.050 0.000 1.055 334 Y CB 1.249 39.780 38.460 0.118 0.000 1.292 334 Y HN 0.461 nan 8.280 nan 0.000 0.476 335 D N 1.221 121.704 120.400 0.138 0.000 2.338 335 D HA 0.063 4.703 4.640 -0.000 0.000 0.255 335 D C 0.261 176.801 176.300 0.401 0.000 1.237 335 D CA 0.127 54.212 54.000 0.142 0.000 0.883 335 D CB 0.265 41.151 40.800 0.143 0.000 1.087 335 D HN 0.591 nan 8.370 nan 0.000 0.485 336 Y N 2.824 123.264 120.300 0.234 0.000 2.315 336 Y HA -0.016 4.534 4.550 -0.000 0.000 0.288 336 Y C 2.381 178.287 175.900 0.010 0.000 1.154 336 Y CA 1.165 59.262 58.100 -0.005 0.000 1.229 336 Y CB -0.529 37.865 38.460 -0.110 0.000 0.980 336 Y HN 0.723 nan 8.280 nan 0.000 0.540 337 G N -0.592 108.348 108.800 0.235 0.000 2.199 337 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.254 337 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.254 337 G C 0.046 174.989 174.900 0.073 0.000 0.982 337 G CA 0.280 45.469 45.100 0.150 0.000 0.632 337 G HN 0.382 nan 8.290 nan 0.000 0.529 338 D N 0.317 120.732 120.400 0.025 0.000 2.365 338 D HA 0.479 5.119 4.640 -0.000 0.000 0.237 338 D C 1.391 177.649 176.300 -0.071 0.000 1.190 338 D CA -0.412 53.570 54.000 -0.030 0.000 0.867 338 D CB 0.272 41.038 40.800 -0.057 0.000 1.050 338 D HN 0.408 nan 8.370 nan 0.000 0.491 339 R N 1.387 121.862 120.500 -0.041 0.000 2.432 339 R HA 0.103 4.442 4.340 -0.000 0.000 0.260 339 R C 0.713 176.981 176.300 -0.054 0.000 0.935 339 R CA -0.280 55.793 56.100 -0.046 0.000 1.080 339 R CB 0.383 30.674 30.300 -0.014 0.000 1.155 339 R HN 0.391 nan 8.270 nan 0.000 0.531 340 S N 0.283 115.949 115.700 -0.057 0.000 2.568 340 S HA 0.018 4.488 4.470 -0.000 0.000 0.282 340 S C 1.110 175.672 174.600 -0.063 0.000 1.338 340 S CA -0.438 57.731 58.200 -0.052 0.000 1.045 340 S CB 1.754 64.925 63.200 -0.048 0.000 0.873 340 S HN 0.180 nan 8.310 nan 0.000 0.516 341 K N 2.044 122.412 120.400 -0.053 0.000 2.063 341 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 341 K C 2.277 178.836 176.600 -0.068 0.000 1.048 341 K CA 1.485 57.737 56.287 -0.058 0.000 0.928 341 K CB -0.806 31.667 32.500 -0.045 0.000 0.713 341 K HN 0.839 nan 8.250 nan 0.000 0.442 342 A N 0.366 123.151 122.820 -0.059 0.000 1.902 342 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 342 A C 2.172 179.712 177.584 -0.074 0.000 1.181 342 A CA 2.024 54.025 52.037 -0.060 0.000 0.623 342 A CB -0.551 18.424 19.000 -0.042 0.000 0.818 342 A HN 0.331 nan 8.150 nan 0.000 0.443 343 S N 0.046 115.706 115.700 -0.066 0.000 2.355 343 S HA -0.136 4.334 4.470 -0.000 0.000 0.222 343 S C 1.880 176.394 174.600 -0.144 0.000 1.031 343 S CA 1.479 59.645 58.200 -0.057 0.000 0.993 343 S CB -0.633 62.526 63.200 -0.068 0.000 0.859 343 S HN 0.759 nan 8.310 nan 0.000 0.453 344 I N -0.119 120.349 120.570 -0.170 0.000 2.676 344 I HA 0.006 4.176 4.170 -0.000 0.000 0.259 344 I C 1.865 177.862 176.117 -0.200 0.000 1.194 344 I CA 1.309 62.476 61.300 -0.222 0.000 1.473 344 I CB -0.358 37.540 38.000 -0.169 0.000 1.096 344 I HN 0.153 nan 8.210 nan 0.000 0.443 345 E N 1.859 121.962 120.200 -0.162 0.000 2.170 345 E HA -0.002 4.348 4.350 -0.000 0.000 0.191 345 E C 2.390 178.871 176.600 -0.199 0.000 0.981 345 E CA 1.071 57.383 56.400 -0.146 0.000 0.830 345 E CB 0.067 29.704 29.700 -0.106 0.000 0.775 345 E HN 0.669 nan 8.360 nan 0.000 0.470 346 A N 0.965 123.619 122.820 -0.277 0.000 2.021 346 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 346 A C 0.755 177.869 177.584 -0.784 0.000 1.163 346 A CA 0.674 52.416 52.037 -0.491 0.000 0.676 346 A CB 0.062 18.735 19.000 -0.545 0.000 0.818 346 A HN 0.162 nan 8.150 nan 0.000 0.453 347 H N -1.523 117.379 119.070 -0.279 0.000 2.488 347 H HA 0.228 4.784 4.556 -0.000 0.000 0.237 347 H C -2.366 172.476 175.328 -0.810 0.000 1.395 347 H CA -1.619 54.106 56.048 -0.538 0.000 1.491 347 H CB 0.674 30.013 29.762 -0.705 0.000 1.567 347 H HN 0.193 nan 8.280 nan 0.000 0.508 348 P HA -0.154 nan 4.420 nan 0.000 0.221 348 P C 1.855 179.033 177.300 -0.203 0.000 1.145 348 P CA 1.024 63.979 63.100 -0.242 0.000 0.795 348 P CB -0.085 31.566 31.700 -0.082 0.000 0.775 349 W N -0.809 120.495 121.300 0.007 0.000 2.424 349 W HA -0.067 4.593 4.660 0.000 0.000 0.264 349 W C 1.042 177.577 176.519 0.025 0.000 1.229 349 W CA 0.312 57.666 57.345 0.015 0.000 1.208 349 W CB -1.769 27.683 29.460 -0.013 0.000 1.127 349 W HN -0.029 nan 8.180 nan 0.000 0.588 350 L N 1.387 122.226 121.223 -0.640 0.000 2.265 350 L HA -0.147 4.193 4.340 -0.000 0.000 0.215 350 L C 2.389 179.183 176.870 -0.128 0.000 1.117 350 L CA 1.435 55.889 54.840 -0.643 0.000 0.782 350 L CB -0.531 41.046 42.059 -0.804 0.000 0.914 350 L HN -0.078 nan 8.230 nan 0.000 0.441 351 K N -1.493 118.881 120.400 -0.044 0.000 2.486 351 K HA -0.052 4.268 4.320 -0.000 0.000 0.194 351 K C 0.515 177.197 176.600 0.136 0.000 1.033 351 K CA 0.071 56.379 56.287 0.034 0.000 1.004 351 K CB -0.042 32.459 32.500 0.003 0.000 0.798 351 K HN 0.302 nan 8.250 nan 0.000 0.495 352 H N 0.000 119.145 119.070 0.124 0.000 2.539 352 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 352 H CA 0.000 56.099 56.048 0.086 0.000 1.023 352 H CB 0.000 29.819 29.762 0.094 0.000 1.292 352 H HN 0.000 nan 8.280 nan 0.000 0.496