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 3ir2_1_B DATA FIRST_RESID 195 DATA SEQUENCE HSMDPPTFTF NFNNEPWVRG RHETYLCYEV ERMHNDTWVK LNQRRGFLAN DATA SEQUENCE QAPHKHGFLE GRHAELCFLD VIPFWKLDLD QDYRVTCFTS WSPCFSCAQE DATA SEQUENCE MAKFISKNKH VSLCIKTARI YDDQGRAQEG LRTLAEAGAK ISIMTYSEFK DATA SEQUENCE HCWDTFVDHQ GAPFQPWDGL DEHSQDLSGR LRAILQN 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 195 H HA 0.000 nan 4.556 nan 0.000 0.296 195 H C 0.000 175.488 175.328 0.267 0.000 0.993 195 H CA 0.000 56.109 56.048 0.102 0.000 1.023 195 H CB 0.000 29.816 29.762 0.089 0.000 1.292 196 S N 0.148 116.007 115.700 0.265 0.000 2.607 196 S HA 0.622 5.091 4.470 -0.002 0.000 0.303 196 S C -0.099 174.592 174.600 0.151 0.000 1.086 196 S CA -0.179 58.138 58.200 0.196 0.000 0.995 196 S CB 1.235 64.407 63.200 -0.047 0.000 1.084 196 S HN 0.745 nan 8.310 nan 0.000 0.507 197 M N 2.384 121.834 119.600 -0.250 0.000 2.216 197 M HA 0.267 4.746 4.480 -0.002 0.000 0.356 197 M C -0.646 175.512 176.300 -0.237 0.000 1.205 197 M CA -0.501 54.543 55.300 -0.426 0.000 1.122 197 M CB 0.675 32.790 32.600 -0.809 0.000 1.571 197 M HN 0.615 nan 8.290 nan 0.000 0.464 198 D N 5.813 126.143 120.400 -0.117 0.000 2.458 198 D HA 0.102 4.741 4.640 -0.002 0.000 0.243 198 D C -1.982 174.278 176.300 -0.066 0.000 1.146 198 D CA -1.206 52.750 54.000 -0.074 0.000 0.877 198 D CB 1.159 41.953 40.800 -0.011 0.000 1.176 198 D HN 0.308 nan 8.370 nan 0.000 0.461 199 P HA -0.101 nan 4.420 nan 0.000 0.215 199 P C -1.591 175.853 177.300 0.240 0.000 1.157 199 P CA 1.402 64.534 63.100 0.054 0.000 0.868 199 P CB -0.543 31.218 31.700 0.101 0.000 0.788 200 P HA -0.097 nan 4.420 nan 0.000 0.218 200 P C 1.473 178.848 177.300 0.125 0.000 1.149 200 P CA 1.753 64.941 63.100 0.147 0.000 0.817 200 P CB -0.706 31.038 31.700 0.073 0.000 0.785 201 T N -0.747 113.839 114.554 0.053 0.000 2.708 201 T HA -0.173 4.176 4.350 -0.002 0.000 0.266 201 T C 1.444 176.126 174.700 -0.029 0.000 1.037 201 T CA 1.156 63.231 62.100 -0.043 0.000 1.146 201 T CB -1.024 67.764 68.868 -0.133 0.000 0.865 201 T HN 0.056 nan 8.240 nan 0.000 0.435 202 F N 1.927 121.848 119.950 -0.049 0.000 2.102 202 F HA -0.164 4.362 4.527 -0.002 0.000 0.298 202 F C 2.469 178.408 175.800 0.230 0.000 1.105 202 F CA 1.491 59.552 58.000 0.103 0.000 1.239 202 F CB -0.727 38.332 39.000 0.098 0.000 0.991 202 F HN 0.045 nan 8.300 nan 0.000 0.474 203 T N 0.561 115.337 114.554 0.370 0.000 2.788 203 T HA -0.206 4.143 4.350 -0.002 0.000 0.268 203 T C 1.662 176.301 174.700 -0.101 0.000 1.044 203 T CA 1.556 63.767 62.100 0.184 0.000 1.139 203 T CB -0.713 68.332 68.868 0.296 0.000 0.867 203 T HN 0.358 nan 8.240 nan 0.000 0.454 204 F N 2.380 122.237 119.950 -0.155 0.000 2.146 204 F HA -0.025 4.501 4.527 -0.002 0.000 0.298 204 F C 2.137 177.748 175.800 -0.316 0.000 1.096 204 F CA 1.088 58.960 58.000 -0.213 0.000 1.275 204 F CB -0.183 38.732 39.000 -0.141 0.000 1.008 204 F HN 0.074 nan 8.300 nan 0.000 0.480 205 N N -1.013 117.543 118.700 -0.241 0.000 2.395 205 N HA -0.059 4.680 4.740 -0.002 0.000 0.175 205 N C 1.433 176.519 175.510 -0.706 0.000 1.029 205 N CA 0.818 53.605 53.050 -0.439 0.000 0.897 205 N CB -0.160 38.099 38.487 -0.379 0.000 0.991 205 N HN 0.285 nan 8.380 nan 0.000 0.441 206 F N 1.082 120.671 119.950 -0.602 0.000 2.746 206 F HA 0.168 4.694 4.527 -0.001 0.000 0.297 206 F C 1.071 176.522 175.800 -0.582 0.000 1.113 206 F CA -0.462 57.235 58.000 -0.504 0.000 1.367 206 F CB -0.062 38.545 39.000 -0.656 0.000 1.111 206 F HN -0.089 nan 8.300 nan 0.000 0.590 207 N N 2.353 120.532 118.700 -0.868 0.000 2.223 207 N HA -0.168 4.571 4.740 -0.002 0.000 0.271 207 N C 0.382 175.453 175.510 -0.732 0.000 1.315 207 N CA 0.225 52.497 53.050 -1.296 0.000 0.835 207 N CB 0.287 38.134 38.487 -1.066 0.000 1.066 207 N HN 0.232 nan 8.380 nan 0.000 0.486 208 N N 2.336 120.770 118.700 -0.443 0.000 2.295 208 N HA -0.034 4.705 4.740 -0.002 0.000 0.221 208 N C -0.368 175.018 175.510 -0.208 0.000 1.129 208 N CA -0.284 52.696 53.050 -0.117 0.000 0.836 208 N CB 0.221 38.866 38.487 0.264 0.000 1.040 208 N HN 0.543 nan 8.380 nan 0.000 0.494 209 E N 2.187 122.166 120.200 -0.369 0.000 2.366 209 E HA 0.102 4.451 4.350 -0.002 0.000 0.266 209 E C -1.431 174.875 176.600 -0.491 0.000 1.015 209 E CA -1.553 54.575 56.400 -0.452 0.000 0.906 209 E CB 0.979 30.508 29.700 -0.285 0.000 0.979 209 E HN 0.129 nan 8.360 nan 0.000 0.443 210 P HA -0.080 nan 4.420 nan 0.000 0.218 210 P C -0.069 176.817 177.300 -0.691 0.000 1.152 210 P CA 1.073 63.752 63.100 -0.702 0.000 0.826 210 P CB 0.010 31.174 31.700 -0.892 0.000 0.790 211 W N 1.766 122.986 121.300 -0.133 0.000 2.824 211 W HA 0.320 4.979 4.660 -0.002 0.000 0.435 211 W C 0.341 176.818 176.519 -0.069 0.000 0.765 211 W CA -0.679 56.624 57.345 -0.071 0.000 2.346 211 W CB 0.204 29.635 29.460 -0.047 0.000 1.275 211 W HN -0.227 nan 8.180 nan 0.000 0.831 212 V N -1.753 118.186 119.914 0.041 0.000 3.074 212 V HA 0.732 4.851 4.120 -0.002 0.000 0.314 212 V C -0.258 175.842 176.094 0.008 0.000 1.117 212 V CA -1.370 60.941 62.300 0.018 0.000 1.014 212 V CB 2.286 34.063 31.823 -0.077 0.000 1.057 212 V HN -0.074 nan 8.190 nan 0.000 0.438 213 R N 0.153 120.678 120.500 0.041 0.000 2.922 213 R HA 0.805 5.144 4.340 -0.002 0.000 0.256 213 R C 0.755 177.116 176.300 0.102 0.000 1.138 213 R CA -0.249 55.898 56.100 0.078 0.000 0.995 213 R CB 1.148 31.513 30.300 0.108 0.000 1.226 213 R HN 1.976 nan 8.270 nan 0.000 0.481 214 G N 0.681 109.582 108.800 0.169 0.000 2.157 214 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.239 214 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.239 214 G C -0.064 175.037 174.900 0.336 0.000 0.982 214 G CA -0.031 45.240 45.100 0.284 0.000 0.650 214 G HN 0.395 nan 8.290 nan 0.000 0.527 215 R N 0.703 121.305 120.500 0.169 0.000 3.657 215 R HA 0.376 4.715 4.340 -0.002 0.000 0.220 215 R C 1.542 178.012 176.300 0.283 0.000 1.548 215 R CA 0.315 56.480 56.100 0.110 0.000 1.465 215 R CB -0.349 29.857 30.300 -0.155 0.000 1.330 215 R HN 0.811 nan 8.270 nan 0.000 0.707 216 H N -1.533 117.683 119.070 0.243 0.000 2.470 216 H HA 0.122 4.677 4.556 -0.001 0.000 0.289 216 H C 0.028 175.414 175.328 0.096 0.000 1.033 216 H CA 0.114 56.235 56.048 0.122 0.000 1.331 216 H CB 0.213 30.012 29.762 0.063 0.000 1.414 216 H HN 0.254 nan 8.280 nan 0.000 0.545 217 E N 0.893 121.024 120.200 -0.116 0.000 2.371 217 E HA 0.217 4.566 4.350 -0.002 0.000 0.257 217 E C -0.474 176.179 176.600 0.088 0.000 1.134 217 E CA -0.150 56.240 56.400 -0.017 0.000 0.919 217 E CB 1.001 30.680 29.700 -0.034 0.000 1.025 217 E HN 0.236 nan 8.360 nan 0.000 0.438 218 T N 1.514 116.053 114.554 -0.025 0.000 2.792 218 T HA 0.355 4.704 4.350 -0.002 0.000 0.280 218 T C -1.241 173.372 174.700 -0.145 0.000 0.990 218 T CA -0.484 61.622 62.100 0.010 0.000 0.960 218 T CB 0.247 69.110 68.868 -0.008 0.000 0.939 218 T HN 0.224 nan 8.240 nan 0.000 0.439 219 Y N 2.155 122.404 120.300 -0.086 0.000 2.377 219 Y HA 0.683 5.232 4.550 -0.002 0.000 0.339 219 Y C -0.181 175.765 175.900 0.077 0.000 1.011 219 Y CA -1.078 57.036 58.100 0.023 0.000 1.093 219 Y CB 1.576 40.050 38.460 0.023 0.000 1.201 219 Y HN 0.450 nan 8.280 nan 0.000 0.455 220 L N 3.832 125.224 121.223 0.282 0.000 2.404 220 L HA 0.636 4.975 4.340 -0.002 0.000 0.272 220 L C -1.626 175.364 176.870 0.201 0.000 0.980 220 L CA -0.288 54.670 54.840 0.196 0.000 0.836 220 L CB 0.571 42.667 42.059 0.062 0.000 1.238 220 L HN 0.724 nan 8.230 nan 0.000 0.408 221 C N 4.206 123.545 119.300 0.064 0.000 2.329 221 C HA 0.682 5.141 4.460 -0.002 0.000 0.329 221 C C -0.466 174.443 174.990 -0.135 0.000 1.275 221 C CA -0.760 58.013 59.018 -0.409 0.000 1.726 221 C CB 0.175 27.134 27.740 -1.301 0.000 2.291 221 C HN 0.703 nan 8.230 nan 0.000 0.514 222 Y N -0.187 120.128 120.300 0.025 0.000 2.524 222 Y HA 0.869 5.418 4.550 -0.002 0.000 0.344 222 Y C -0.382 175.768 175.900 0.416 0.000 1.012 222 Y CA -1.233 57.003 58.100 0.227 0.000 1.068 222 Y CB 0.898 39.548 38.460 0.317 0.000 1.249 222 Y HN 0.632 nan 8.280 nan 0.000 0.468 223 E N 1.110 121.619 120.200 0.515 0.000 2.383 223 E HA 0.684 5.033 4.350 -0.002 0.000 0.275 223 E C -1.793 174.946 176.600 0.233 0.000 0.918 223 E CA -1.230 55.392 56.400 0.369 0.000 0.764 223 E CB 3.312 33.248 29.700 0.392 0.000 1.252 223 E HN 0.526 nan 8.360 nan 0.000 0.449 224 V N 1.735 121.721 119.914 0.120 0.000 2.638 224 V HA 0.358 4.477 4.120 -0.002 0.000 0.306 224 V C -0.688 175.481 176.094 0.124 0.000 1.052 224 V CA -0.727 61.618 62.300 0.076 0.000 0.885 224 V CB 1.880 33.645 31.823 -0.096 0.000 0.999 224 V HN 0.624 nan 8.190 nan 0.000 0.424 225 E N 2.381 122.668 120.200 0.145 0.000 2.227 225 E HA 0.845 5.194 4.350 -0.002 0.000 0.268 225 E C -0.180 176.670 176.600 0.415 0.000 0.907 225 E CA -0.737 55.799 56.400 0.228 0.000 0.786 225 E CB 2.118 31.884 29.700 0.111 0.000 1.191 225 E HN 0.752 nan 8.360 nan 0.000 0.411 226 R N 1.513 122.269 120.500 0.428 0.000 2.599 226 R HA 0.496 4.835 4.340 -0.002 0.000 0.295 226 R C -0.727 175.626 176.300 0.088 0.000 0.963 226 R CA -0.903 55.320 56.100 0.204 0.000 0.883 226 R CB 1.133 31.472 30.300 0.064 0.000 1.171 226 R HN 0.585 nan 8.270 nan 0.000 0.450 227 M N 3.354 122.789 119.600 -0.276 0.000 2.146 227 M HA 0.344 4.823 4.480 -0.002 0.000 0.352 227 M C -1.157 174.768 176.300 -0.624 0.000 1.343 227 M CA -0.131 54.792 55.300 -0.629 0.000 1.115 227 M CB 0.118 32.163 32.600 -0.925 0.000 1.657 227 M HN 0.695 nan 8.290 nan 0.000 0.471 228 H N 5.187 124.132 119.070 -0.209 0.000 2.744 228 H HA 0.330 4.885 4.556 -0.002 0.000 0.339 228 H C -0.402 174.844 175.328 -0.135 0.000 1.004 228 H CA -0.390 55.578 56.048 -0.133 0.000 1.257 228 H CB 0.991 30.713 29.762 -0.066 0.000 1.552 228 H HN 0.788 nan 8.280 nan 0.000 0.522 229 N N 3.356 122.043 118.700 -0.022 0.000 2.705 229 N HA -0.201 4.538 4.740 -0.002 0.000 0.255 229 N C -0.432 175.024 175.510 -0.088 0.000 1.008 229 N CA 1.246 54.269 53.050 -0.045 0.000 0.742 229 N CB -0.832 37.649 38.487 -0.010 0.000 0.906 229 N HN 0.826 nan 8.380 nan 0.000 0.541 230 D N -3.000 117.303 120.400 -0.162 0.000 3.079 230 D HA -0.174 4.465 4.640 -0.002 0.000 0.214 230 D C 0.263 176.433 176.300 -0.217 0.000 1.145 230 D CA 1.950 55.833 54.000 -0.196 0.000 0.958 230 D CB -1.534 39.197 40.800 -0.115 0.000 1.117 230 D HN 0.767 nan 8.370 nan 0.000 0.416 231 T N -3.170 111.255 114.554 -0.214 0.000 2.886 231 T HA 0.521 4.870 4.350 -0.002 0.000 0.292 231 T C -0.442 174.161 174.700 -0.160 0.000 1.012 231 T CA -0.835 61.173 62.100 -0.152 0.000 0.982 231 T CB 1.273 70.130 68.868 -0.018 0.000 1.018 231 T HN 0.136 nan 8.240 nan 0.000 0.451 232 W N 3.176 124.494 121.300 0.030 0.000 2.368 232 W HA 0.470 5.128 4.660 -0.003 0.000 0.316 232 W C 0.536 177.094 176.519 0.065 0.000 1.375 232 W CA -0.704 56.663 57.345 0.037 0.000 1.261 232 W CB 0.843 30.323 29.460 0.034 0.000 1.298 232 W HN 0.714 nan 8.180 nan 0.000 0.539 233 V N 3.975 124.098 119.914 0.349 0.000 2.513 233 V HA 0.475 4.594 4.120 -0.002 0.000 0.299 233 V C -0.084 176.160 176.094 0.250 0.000 1.035 233 V CA -1.468 60.988 62.300 0.259 0.000 0.889 233 V CB 1.405 33.355 31.823 0.211 0.000 0.988 233 V HN 0.353 nan 8.190 nan 0.000 0.440 234 K N 5.457 125.963 120.400 0.176 0.000 2.339 234 K HA 0.340 4.659 4.320 -0.002 0.000 0.286 234 K C -0.847 175.830 176.600 0.128 0.000 1.050 234 K CA -0.483 55.890 56.287 0.144 0.000 0.956 234 K CB 1.122 33.685 32.500 0.104 0.000 0.990 234 K HN 0.574 nan 8.250 nan 0.000 0.475 235 L N 4.364 125.664 121.223 0.128 0.000 2.358 235 L HA 0.131 4.470 4.340 -0.002 0.000 0.274 235 L C 1.024 177.921 176.870 0.045 0.000 1.136 235 L CA 0.205 55.102 54.840 0.094 0.000 0.970 235 L CB -0.899 41.225 42.059 0.108 0.000 1.314 235 L HN 0.546 nan 8.230 nan 0.000 0.427 236 N N 0.562 119.284 118.700 0.037 0.000 2.443 236 N HA -0.150 4.589 4.740 -0.002 0.000 0.184 236 N C 1.409 176.916 175.510 -0.006 0.000 1.037 236 N CA 0.631 53.688 53.050 0.011 0.000 0.896 236 N CB 0.235 38.724 38.487 0.003 0.000 0.959 236 N HN 0.494 nan 8.380 nan 0.000 0.442 237 Q N 0.096 119.896 119.800 -0.000 0.000 2.297 237 Q HA -0.003 4.336 4.340 -0.002 0.000 0.204 237 Q C 0.584 176.570 176.000 -0.023 0.000 0.962 237 Q CA 0.768 56.568 55.803 -0.004 0.000 0.879 237 Q CB 0.166 28.909 28.738 0.008 0.000 0.947 237 Q HN 0.125 nan 8.270 nan 0.000 0.462 238 R N 0.977 121.436 120.500 -0.068 0.000 4.017 238 R HA 0.254 4.592 4.340 -0.002 0.000 0.272 238 R C -0.541 175.736 176.300 -0.039 0.000 1.516 238 R CA 0.097 56.085 56.100 -0.187 0.000 1.519 238 R CB -0.516 29.519 30.300 -0.443 0.000 1.422 238 R HN 0.061 nan 8.270 nan 0.000 0.719 239 R N -0.752 119.780 120.500 0.054 0.000 2.744 239 R HA 0.887 5.226 4.340 -0.002 0.000 0.279 239 R C -0.175 176.102 176.300 -0.038 0.000 0.977 239 R CA -0.359 55.775 56.100 0.057 0.000 0.906 239 R CB 1.587 31.904 30.300 0.029 0.000 1.197 239 R HN 0.492 nan 8.270 nan 0.000 0.463 240 G N -0.197 108.349 108.800 -0.424 0.000 2.441 240 G HA2 0.685 4.643 3.960 -0.002 0.000 0.294 240 G HA3 0.685 4.643 3.960 -0.002 0.000 0.294 240 G C -1.528 173.080 174.900 -0.487 0.000 1.393 240 G CA 0.094 44.992 45.100 -0.335 0.000 0.796 240 G HN 1.730 nan 8.290 nan 0.000 0.494 241 F N -0.700 119.140 119.950 -0.184 0.000 2.643 241 F HA 0.917 5.443 4.527 -0.002 0.000 0.314 241 F C -1.151 174.738 175.800 0.149 0.000 1.096 241 F CA -1.339 56.613 58.000 -0.080 0.000 0.953 241 F CB 1.777 40.731 39.000 -0.076 0.000 1.345 241 F HN 0.834 nan 8.300 nan 0.000 0.468 242 L N 0.262 121.614 121.223 0.215 0.000 2.765 242 L HA 1.070 5.409 4.340 -0.002 0.000 0.263 242 L C -1.208 175.714 176.870 0.088 0.000 1.068 242 L CA -1.117 53.763 54.840 0.066 0.000 0.903 242 L CB 1.188 43.306 42.059 0.097 0.000 1.512 242 L HN 1.212 nan 8.230 nan 0.000 0.404 243 A N 0.064 122.831 122.820 -0.087 0.000 2.530 243 A HA 0.782 5.101 4.320 -0.002 0.000 0.288 243 A C -0.952 176.537 177.584 -0.158 0.000 1.172 243 A CA -0.519 51.327 52.037 -0.318 0.000 0.733 243 A CB 1.108 19.679 19.000 -0.715 0.000 1.320 243 A HN 1.033 nan 8.150 nan 0.000 0.419 244 N N 1.141 119.739 118.700 -0.169 0.000 2.453 244 N HA 0.124 4.863 4.740 -0.002 0.000 0.253 244 N C -0.858 174.632 175.510 -0.034 0.000 1.252 244 N CA -0.009 53.003 53.050 -0.063 0.000 0.917 244 N CB 0.474 38.920 38.487 -0.069 0.000 1.117 244 N HN 0.533 nan 8.380 nan 0.000 0.442 245 Q N -0.054 119.754 119.800 0.012 0.000 2.222 245 Q HA 0.467 4.806 4.340 -0.002 0.000 0.252 245 Q C -0.285 175.730 176.000 0.026 0.000 0.926 245 Q CA -0.741 55.075 55.803 0.022 0.000 0.899 245 Q CB 1.753 30.513 28.738 0.036 0.000 1.250 245 Q HN 0.786 nan 8.270 nan 0.000 0.441 246 A N 3.767 126.607 122.820 0.033 0.000 2.445 246 A HA 0.417 4.736 4.320 -0.002 0.000 0.242 246 A C -1.909 175.679 177.584 0.007 0.000 1.075 246 A CA -0.827 51.225 52.037 0.024 0.000 0.777 246 A CB -0.536 18.483 19.000 0.031 0.000 1.013 246 A HN 0.439 nan 8.150 nan 0.000 0.493 247 P HA 0.152 nan 4.420 nan 0.000 0.274 247 P C -0.586 176.675 177.300 -0.065 0.000 1.231 247 P CA 0.051 63.081 63.100 -0.115 0.000 0.790 247 P CB 0.283 31.919 31.700 -0.106 0.000 0.951 248 H N -0.149 118.779 119.070 -0.237 0.000 2.690 248 H HA 0.170 4.725 4.556 -0.002 0.000 0.365 248 H C 1.736 176.824 175.328 -0.401 0.000 1.142 248 H CA -0.410 55.419 56.048 -0.365 0.000 1.417 248 H CB 0.550 29.942 29.762 -0.617 0.000 1.446 248 H HN 0.412 nan 8.280 nan 0.000 0.599 249 K N 1.603 121.928 120.400 -0.124 0.000 2.280 249 K HA -0.159 4.160 4.320 -0.002 0.000 0.202 249 K C 1.634 178.195 176.600 -0.065 0.000 1.047 249 K CA 1.907 58.144 56.287 -0.083 0.000 0.942 249 K CB -1.210 31.271 32.500 -0.031 0.000 0.739 249 K HN 0.892 nan 8.250 nan 0.000 0.457 250 H N -2.048 117.066 119.070 0.074 0.000 2.521 250 H HA 0.332 4.887 4.556 -0.002 0.000 0.286 250 H C 1.233 176.566 175.328 0.008 0.000 1.034 250 H CA 0.313 56.405 56.048 0.073 0.000 1.278 250 H CB -0.707 29.138 29.762 0.139 0.000 1.386 250 H HN 0.714 nan 8.280 nan 0.000 0.567 251 G N -0.393 108.378 108.800 -0.048 0.000 2.698 251 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.233 251 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.233 251 G C 0.265 175.236 174.900 0.118 0.000 1.352 251 G CA 0.075 45.102 45.100 -0.123 0.000 0.879 251 G HN 0.631 nan 8.290 nan 0.000 0.567 252 F N -3.399 116.600 119.950 0.082 0.000 2.568 252 F HA -0.230 4.296 4.527 -0.002 0.000 0.650 252 F C 1.283 177.104 175.800 0.035 0.000 0.492 252 F CA 1.773 59.809 58.000 0.061 0.000 0.801 252 F CB -1.361 37.682 39.000 0.071 0.000 1.661 252 F HN 0.608 nan 8.300 nan 0.000 0.261 253 L N 1.443 122.801 121.223 0.225 0.000 2.307 253 L HA 0.572 4.911 4.340 -0.002 0.000 0.282 253 L C 0.846 177.702 176.870 -0.024 0.000 1.051 253 L CA 0.452 55.346 54.840 0.090 0.000 0.804 253 L CB 0.675 42.792 42.059 0.097 0.000 1.197 253 L HN 0.296 nan 8.230 nan 0.000 0.431 254 E N 1.975 122.151 120.200 -0.041 0.000 2.404 254 E HA 0.442 4.791 4.350 -0.002 0.000 0.261 254 E C 0.666 177.205 176.600 -0.101 0.000 1.074 254 E CA -0.052 56.315 56.400 -0.055 0.000 0.917 254 E CB 0.347 30.022 29.700 -0.041 0.000 0.965 254 E HN 0.820 nan 8.360 nan 0.000 0.433 255 G N 0.646 109.410 108.800 -0.060 0.000 2.432 255 G HA2 0.305 4.264 3.960 -0.002 0.000 0.239 255 G HA3 0.305 4.264 3.960 -0.002 0.000 0.239 255 G C 0.346 175.242 174.900 -0.006 0.000 1.291 255 G CA -0.070 44.996 45.100 -0.057 0.000 0.863 255 G HN 0.707 nan 8.290 nan 0.000 0.560 256 R N 1.403 121.882 120.500 -0.035 0.000 2.449 256 R HA 0.057 4.396 4.340 -0.002 0.000 0.296 256 R C 0.231 176.593 176.300 0.104 0.000 1.047 256 R CA -0.169 55.922 56.100 -0.016 0.000 1.018 256 R CB -0.026 30.265 30.300 -0.015 0.000 0.962 256 R HN 0.753 nan 8.270 nan 0.000 0.428 257 H N 2.252 121.297 119.070 -0.041 0.000 2.790 257 H HA 0.010 4.565 4.556 -0.002 0.000 0.358 257 H C 1.236 176.549 175.328 -0.025 0.000 1.103 257 H CA -0.005 56.018 56.048 -0.041 0.000 1.426 257 H CB 1.342 31.078 29.762 -0.043 0.000 1.424 257 H HN 0.859 nan 8.280 nan 0.000 0.599 258 A N 3.321 126.187 122.820 0.078 0.000 1.917 258 A HA -0.279 4.040 4.320 -0.002 0.000 0.219 258 A C 2.070 179.713 177.584 0.098 0.000 1.182 258 A CA 2.039 54.106 52.037 0.049 0.000 0.633 258 A CB -0.406 18.591 19.000 -0.003 0.000 0.819 258 A HN 0.806 nan 8.150 nan 0.000 0.448 259 E N 0.070 120.330 120.200 0.099 0.000 2.110 259 E HA -0.125 4.224 4.350 -0.002 0.000 0.193 259 E C 1.913 178.583 176.600 0.117 0.000 0.988 259 E CA 1.147 57.623 56.400 0.127 0.000 0.804 259 E CB -0.314 29.441 29.700 0.092 0.000 0.745 259 E HN 0.667 nan 8.360 nan 0.000 0.458 260 L N -0.246 121.017 121.223 0.066 0.000 2.072 260 L HA -0.164 4.175 4.340 -0.002 0.000 0.205 260 L C 2.293 179.149 176.870 -0.022 0.000 1.079 260 L CA 0.716 55.555 54.840 -0.002 0.000 0.752 260 L CB -0.481 41.570 42.059 -0.015 0.000 0.906 260 L HN 0.301 nan 8.230 nan 0.000 0.436 261 C N -0.268 119.045 119.300 0.021 0.000 2.413 261 C HA -0.225 4.234 4.460 -0.002 0.000 0.277 261 C C 2.753 177.737 174.990 -0.010 0.000 1.265 261 C CA 0.617 59.641 59.018 0.009 0.000 1.752 261 C CB -0.911 26.852 27.740 0.038 0.000 1.998 261 C HN 0.561 nan 8.230 nan 0.000 0.489 262 F N 1.543 121.421 119.950 -0.120 0.000 2.102 262 F HA -0.097 4.429 4.527 -0.002 0.000 0.298 262 F C 2.038 177.621 175.800 -0.361 0.000 1.105 262 F CA 1.561 59.440 58.000 -0.202 0.000 1.239 262 F CB -0.610 38.315 39.000 -0.125 0.000 0.991 262 F HN 0.123 nan 8.300 nan 0.000 0.474 263 L N 0.036 120.917 121.223 -0.569 0.000 2.083 263 L HA -0.209 4.130 4.340 -0.002 0.000 0.209 263 L C 2.164 178.695 176.870 -0.566 0.000 1.083 263 L CA 1.335 55.697 54.840 -0.797 0.000 0.752 263 L CB -0.965 40.776 42.059 -0.531 0.000 0.899 263 L HN 0.094 nan 8.230 nan 0.000 0.433 264 D N 0.062 120.274 120.400 -0.313 0.000 2.149 264 D HA -0.165 4.474 4.640 -0.002 0.000 0.198 264 D C 2.202 178.417 176.300 -0.142 0.000 0.990 264 D CA 1.806 55.709 54.000 -0.161 0.000 0.839 264 D CB -0.188 40.573 40.800 -0.066 0.000 0.948 264 D HN 0.376 nan 8.370 nan 0.000 0.460 265 V N -1.187 118.545 119.914 -0.304 0.000 2.951 265 V HA -0.014 4.105 4.120 -0.002 0.000 0.255 265 V C 2.255 177.898 176.094 -0.752 0.000 1.088 265 V CA 0.502 62.631 62.300 -0.286 0.000 1.109 265 V CB -0.631 31.054 31.823 -0.229 0.000 0.724 265 V HN 0.051 nan 8.190 nan 0.000 0.471 266 I N 0.822 120.710 120.570 -1.138 0.000 2.208 266 I HA -0.110 4.059 4.170 -0.002 0.000 0.245 266 I C 0.031 175.650 176.117 -0.831 0.000 1.097 266 I CA 1.768 62.129 61.300 -1.565 0.000 1.363 266 I CB -1.448 35.795 38.000 -1.261 0.000 1.051 266 I HN 0.360 nan 8.210 nan 0.000 0.413 267 P HA -0.169 nan 4.420 nan 0.000 0.218 267 P C 1.436 178.500 177.300 -0.394 0.000 1.148 267 P CA 1.545 64.419 63.100 -0.377 0.000 0.822 267 P CB -0.137 31.294 31.700 -0.449 0.000 0.784 268 F N -2.858 116.958 119.950 -0.224 0.000 2.699 268 F HA -0.038 4.487 4.527 -0.002 0.000 0.298 268 F C 1.646 177.527 175.800 0.134 0.000 1.154 268 F CA 0.371 58.340 58.000 -0.052 0.000 1.457 268 F CB -0.797 38.179 39.000 -0.039 0.000 1.106 268 F HN -0.026 nan 8.300 nan 0.000 0.585 269 W N 0.444 121.792 121.300 0.081 0.000 2.678 269 W HA 0.103 4.762 4.660 -0.001 0.000 0.256 269 W C 1.608 178.137 176.519 0.017 0.000 1.280 269 W CA 0.943 58.315 57.345 0.044 0.000 1.345 269 W CB -1.331 28.121 29.460 -0.014 0.000 1.118 269 W HN -0.004 nan 8.180 nan 0.000 0.629 270 K N 0.023 120.535 120.400 0.187 0.000 3.096 270 K HA -0.191 4.128 4.320 -0.002 0.000 0.266 270 K C -0.184 176.479 176.600 0.105 0.000 1.043 270 K CA 1.229 57.575 56.287 0.098 0.000 0.758 270 K CB -2.706 29.851 32.500 0.095 0.000 1.260 270 K HN 0.051 nan 8.250 nan 0.000 0.481 271 L N 1.354 122.631 121.223 0.090 0.000 2.543 271 L HA 0.224 4.563 4.340 -0.002 0.000 0.285 271 L C 0.967 177.895 176.870 0.097 0.000 1.236 271 L CA 0.215 55.052 54.840 -0.005 0.000 0.871 271 L CB 0.965 42.922 42.059 -0.169 0.000 1.121 271 L HN 0.581 nan 8.230 nan 0.000 0.501 272 D N 2.840 123.409 120.400 0.281 0.000 2.336 272 D HA 0.061 4.700 4.640 -0.002 0.000 0.249 272 D C 1.144 177.544 176.300 0.167 0.000 1.213 272 D CA -0.071 54.054 54.000 0.207 0.000 0.870 272 D CB 0.690 41.627 40.800 0.229 0.000 1.076 272 D HN 0.440 nan 8.370 nan 0.000 0.483 273 L N 2.848 124.022 121.223 -0.081 0.000 2.349 273 L HA -0.155 4.184 4.340 -0.002 0.000 0.220 273 L C 1.312 178.142 176.870 -0.067 0.000 1.130 273 L CA 0.810 55.481 54.840 -0.282 0.000 0.791 273 L CB -0.050 41.837 42.059 -0.288 0.000 0.918 273 L HN 0.368 nan 8.230 nan 0.000 0.444 274 D N -1.267 119.139 120.400 0.009 0.000 2.323 274 D HA -0.008 4.631 4.640 -0.002 0.000 0.209 274 D C 1.086 177.402 176.300 0.026 0.000 0.973 274 D CA 0.554 54.565 54.000 0.018 0.000 0.874 274 D CB 0.246 41.050 40.800 0.008 0.000 0.930 274 D HN 0.240 nan 8.370 nan 0.000 0.521 275 Q N 0.644 120.477 119.800 0.055 0.000 2.180 275 Q HA 0.262 4.601 4.340 -0.002 0.000 0.241 275 Q C -0.429 175.535 176.000 -0.060 0.000 0.970 275 Q CA -0.221 55.532 55.803 -0.084 0.000 0.919 275 Q CB 1.246 29.848 28.738 -0.227 0.000 1.222 275 Q HN 0.022 nan 8.270 nan 0.000 0.482 276 D N 0.847 121.106 120.400 -0.236 0.000 2.217 276 D HA 0.400 5.039 4.640 -0.002 0.000 0.243 276 D C -0.791 175.473 176.300 -0.060 0.000 1.054 276 D CA -0.080 53.905 54.000 -0.026 0.000 0.838 276 D CB 0.866 41.664 40.800 -0.003 0.000 1.162 276 D HN 0.264 nan 8.370 nan 0.000 0.472 277 Y N 0.194 120.717 120.300 0.371 0.000 2.536 277 Y HA 0.426 4.975 4.550 -0.002 0.000 0.347 277 Y C 0.429 176.392 175.900 0.105 0.000 1.000 277 Y CA -1.093 57.216 58.100 0.347 0.000 1.051 277 Y CB 2.142 40.739 38.460 0.227 0.000 1.259 277 Y HN 0.094 nan 8.280 nan 0.000 0.468 278 R N 1.614 122.043 120.500 -0.118 0.000 2.360 278 R HA 0.733 5.072 4.340 -0.002 0.000 0.318 278 R C -2.185 174.032 176.300 -0.137 0.000 0.950 278 R CA -0.548 55.286 56.100 -0.444 0.000 0.837 278 R CB 1.020 30.518 30.300 -1.335 0.000 1.165 278 R HN 0.591 nan 8.270 nan 0.000 0.458 279 V N 4.365 124.279 119.914 -0.000 0.000 2.334 279 V HA 0.314 4.433 4.120 -0.002 0.000 0.281 279 V C -0.254 175.875 176.094 0.059 0.000 1.016 279 V CA -0.518 61.866 62.300 0.140 0.000 0.832 279 V CB 1.694 33.704 31.823 0.312 0.000 0.999 279 V HN 0.804 nan 8.190 nan 0.000 0.439 280 T N 4.315 118.880 114.554 0.017 0.000 2.767 280 T HA 0.378 4.727 4.350 -0.002 0.000 0.284 280 T C -0.238 174.355 174.700 -0.178 0.000 0.973 280 T CA -0.247 61.754 62.100 -0.166 0.000 0.996 280 T CB 0.812 69.507 68.868 -0.288 0.000 0.927 280 T HN 0.679 nan 8.240 nan 0.000 0.456 281 C N 3.807 122.916 119.300 -0.317 0.000 2.322 281 C HA 0.586 5.045 4.460 -0.002 0.000 0.324 281 C C -0.307 174.452 174.990 -0.384 0.000 1.284 281 C CA -1.089 57.741 59.018 -0.313 0.000 1.606 281 C CB -0.846 26.659 27.740 -0.392 0.000 2.251 281 C HN 0.832 nan 8.230 nan 0.000 0.502 282 F N 2.474 122.411 119.950 -0.020 0.000 2.334 282 F HA 0.451 4.977 4.527 -0.002 0.000 0.367 282 F C 1.043 176.942 175.800 0.165 0.000 1.115 282 F CA -0.310 57.719 58.000 0.047 0.000 1.116 282 F CB 1.042 40.047 39.000 0.009 0.000 1.230 282 F HN 0.578 nan 8.300 nan 0.000 0.484 283 T N -1.938 112.773 114.554 0.261 0.000 2.888 283 T HA 0.325 4.674 4.350 -0.002 0.000 0.284 283 T C 0.957 175.678 174.700 0.034 0.000 1.017 283 T CA -0.315 61.876 62.100 0.151 0.000 1.022 283 T CB 1.757 70.653 68.868 0.047 0.000 1.013 283 T HN 0.507 nan 8.240 nan 0.000 0.465 284 S N 0.682 116.201 115.700 -0.301 0.000 2.395 284 S HA 0.100 4.569 4.470 -0.002 0.000 0.225 284 S C 0.075 174.360 174.600 -0.525 0.000 1.027 284 S CA -0.398 57.382 58.200 -0.699 0.000 0.965 284 S CB -0.577 61.998 63.200 -1.041 0.000 0.812 284 S HN 0.803 nan 8.310 nan 0.000 0.482 285 W N 1.912 123.122 121.300 -0.150 0.000 2.799 285 W HA 0.633 5.292 4.660 -0.001 0.000 0.349 285 W C 0.098 176.598 176.519 -0.032 0.000 1.100 285 W CA -0.977 56.322 57.345 -0.077 0.000 1.174 285 W CB 1.595 30.983 29.460 -0.119 0.000 1.427 285 W HN 0.134 nan 8.180 nan 0.000 0.547 286 S N 1.504 117.423 115.700 0.365 0.000 2.603 286 S HA 0.501 4.970 4.470 -0.002 0.000 0.268 286 S C -2.453 172.263 174.600 0.193 0.000 1.317 286 S CA -1.236 57.097 58.200 0.221 0.000 1.012 286 S CB 0.708 64.030 63.200 0.203 0.000 0.926 286 S HN 0.120 nan 8.310 nan 0.000 0.539 287 P HA 0.194 nan 4.420 nan 0.000 0.268 287 P C 0.420 177.809 177.300 0.148 0.000 1.205 287 P CA -0.705 62.452 63.100 0.096 0.000 0.771 287 P CB -0.054 31.688 31.700 0.070 0.000 0.858 288 C N 2.608 121.983 119.300 0.125 0.000 2.705 288 C HA 0.228 4.687 4.460 -0.002 0.000 0.348 288 C C 1.827 176.943 174.990 0.209 0.000 1.386 288 C CA -0.460 58.691 59.018 0.221 0.000 2.361 288 C CB -1.311 26.538 27.740 0.182 0.000 2.486 288 C HN 0.644 nan 8.230 nan 0.000 0.728 289 F N 2.377 122.397 119.950 0.117 0.000 2.102 289 F HA -0.080 4.446 4.527 -0.002 0.000 0.298 289 F C 2.592 178.432 175.800 0.066 0.000 1.105 289 F CA 2.748 60.794 58.000 0.077 0.000 1.239 289 F CB -0.697 38.337 39.000 0.056 0.000 0.991 289 F HN 0.766 nan 8.300 nan 0.000 0.474 290 S N -0.682 114.950 115.700 -0.114 0.000 2.383 290 S HA -0.212 4.257 4.470 -0.002 0.000 0.227 290 S C 2.212 176.696 174.600 -0.193 0.000 1.026 290 S CA 1.153 59.203 58.200 -0.250 0.000 0.981 290 S CB -1.627 61.554 63.200 -0.032 0.000 0.818 290 S HN 0.511 nan 8.310 nan 0.000 0.472 291 C N 2.205 121.472 119.300 -0.056 0.000 2.425 291 C HA 0.162 4.621 4.460 -0.002 0.000 0.277 291 C C 3.319 178.273 174.990 -0.060 0.000 1.280 291 C CA 0.596 59.602 59.018 -0.019 0.000 1.744 291 C CB -1.746 26.040 27.740 0.076 0.000 1.989 291 C HN 0.762 nan 8.230 nan 0.000 0.491 292 A N -0.330 122.433 122.820 -0.095 0.000 1.930 292 A HA -0.220 4.099 4.320 -0.002 0.000 0.217 292 A C 2.137 179.634 177.584 -0.145 0.000 1.175 292 A CA 1.431 53.417 52.037 -0.085 0.000 0.627 292 A CB -0.579 18.395 19.000 -0.044 0.000 0.815 292 A HN 0.734 nan 8.150 nan 0.000 0.443 293 Q N -1.087 118.524 119.800 -0.316 0.000 2.050 293 Q HA -0.228 4.111 4.340 -0.002 0.000 0.202 293 Q C 2.136 178.059 176.000 -0.129 0.000 0.980 293 Q CA 1.663 57.299 55.803 -0.278 0.000 0.840 293 Q CB -0.184 28.288 28.738 -0.444 0.000 0.898 293 Q HN 0.629 nan 8.270 nan 0.000 0.424 294 E N 0.544 120.674 120.200 -0.116 0.000 2.110 294 E HA -0.136 4.213 4.350 -0.002 0.000 0.193 294 E C 1.773 178.383 176.600 0.016 0.000 0.988 294 E CA 1.291 57.665 56.400 -0.043 0.000 0.804 294 E CB -0.036 29.634 29.700 -0.050 0.000 0.745 294 E HN 0.298 nan 8.360 nan 0.000 0.458 295 M N -0.946 118.660 119.600 0.010 0.000 2.200 295 M HA -0.041 4.438 4.480 -0.002 0.000 0.265 295 M C 2.183 178.540 176.300 0.095 0.000 1.066 295 M CA 1.343 56.679 55.300 0.060 0.000 1.127 295 M CB -0.094 32.536 32.600 0.050 0.000 1.379 295 M HN 0.151 nan 8.290 nan 0.000 0.420 296 A N 1.071 123.916 122.820 0.042 0.000 1.898 296 A HA -0.154 4.165 4.320 -0.002 0.000 0.216 296 A C 2.404 180.015 177.584 0.046 0.000 1.181 296 A CA 2.384 54.445 52.037 0.040 0.000 0.620 296 A CB -1.004 18.002 19.000 0.009 0.000 0.819 296 A HN 0.438 nan 8.150 nan 0.000 0.442 297 K N -0.945 119.478 120.400 0.037 0.000 2.057 297 K HA -0.082 4.237 4.320 -0.002 0.000 0.207 297 K C 1.926 178.548 176.600 0.036 0.000 1.049 297 K CA 1.605 57.907 56.287 0.025 0.000 0.931 297 K CB -1.234 31.274 32.500 0.013 0.000 0.714 297 K HN 0.557 nan 8.250 nan 0.000 0.440 298 F N 1.882 121.803 119.950 -0.049 0.000 2.075 298 F HA -0.114 4.412 4.527 -0.002 0.000 0.297 298 F C 2.170 177.940 175.800 -0.051 0.000 1.113 298 F CA 2.180 60.142 58.000 -0.063 0.000 1.218 298 F CB -0.063 38.883 39.000 -0.091 0.000 0.984 298 F HN 0.240 nan 8.300 nan 0.000 0.472 299 I N -2.344 118.321 120.570 0.160 0.000 2.493 299 I HA -0.147 4.022 4.170 -0.002 0.000 0.254 299 I C 2.101 178.197 176.117 -0.035 0.000 1.160 299 I CA 1.445 62.782 61.300 0.062 0.000 1.445 299 I CB -0.957 37.119 38.000 0.127 0.000 1.086 299 I HN 0.010 nan 8.210 nan 0.000 0.433 300 S N 1.267 116.951 115.700 -0.027 0.000 2.399 300 S HA -0.116 4.353 4.470 -0.002 0.000 0.231 300 S C 2.254 176.811 174.600 -0.071 0.000 1.022 300 S CA 1.977 60.157 58.200 -0.033 0.000 0.983 300 S CB -0.350 62.839 63.200 -0.018 0.000 0.803 300 S HN 0.758 nan 8.310 nan 0.000 0.480 301 K N 1.031 121.345 120.400 -0.143 0.000 2.379 301 K HA 0.219 4.538 4.320 -0.002 0.000 0.194 301 K C 0.476 176.961 176.600 -0.193 0.000 1.031 301 K CA 0.292 56.480 56.287 -0.166 0.000 1.037 301 K CB -0.144 32.238 32.500 -0.196 0.000 0.824 301 K HN 0.324 nan 8.250 nan 0.000 0.516 302 N N 0.639 119.185 118.700 -0.256 0.000 2.918 302 N HA 0.123 4.862 4.740 -0.002 0.000 0.270 302 N C 0.664 176.140 175.510 -0.058 0.000 1.536 302 N CA 0.326 53.268 53.050 -0.180 0.000 0.877 302 N CB 1.531 39.666 38.487 -0.586 0.000 1.190 302 N HN 0.401 nan 8.380 nan 0.000 0.492 303 K N 0.506 120.952 120.400 0.077 0.000 2.442 303 K HA -0.126 4.193 4.320 -0.002 0.000 0.198 303 K C 1.438 178.122 176.600 0.140 0.000 1.042 303 K CA 0.925 57.260 56.287 0.079 0.000 0.958 303 K CB -0.997 31.546 32.500 0.072 0.000 0.766 303 K HN 0.586 nan 8.250 nan 0.000 0.474 304 H N -1.144 117.980 119.070 0.089 0.000 2.559 304 H HA 0.150 4.705 4.556 -0.002 0.000 0.273 304 H C -0.168 175.333 175.328 0.288 0.000 1.000 304 H CA 0.488 56.647 56.048 0.185 0.000 1.195 304 H CB -0.721 29.171 29.762 0.216 0.000 1.368 304 H HN 0.124 nan 8.280 nan 0.000 0.592 305 V N 1.672 121.478 119.914 -0.181 0.000 2.459 305 V HA 0.241 4.360 4.120 -0.002 0.000 0.295 305 V C -0.089 176.042 176.094 0.062 0.000 1.029 305 V CA -0.707 61.564 62.300 -0.047 0.000 0.874 305 V CB 1.850 33.605 31.823 -0.112 0.000 0.985 305 V HN 0.259 nan 8.190 nan 0.000 0.438 306 S N 5.368 121.127 115.700 0.099 0.000 2.448 306 S HA 0.539 5.008 4.470 -0.002 0.000 0.320 306 S C -0.563 174.052 174.600 0.026 0.000 1.071 306 S CA -0.363 57.875 58.200 0.064 0.000 1.113 306 S CB 1.060 64.299 63.200 0.064 0.000 0.972 306 S HN 0.550 nan 8.310 nan 0.000 0.465 307 L N 4.188 125.439 121.223 0.048 0.000 2.276 307 L HA 0.527 4.866 4.340 -0.002 0.000 0.286 307 L C -0.958 175.907 176.870 -0.009 0.000 1.061 307 L CA -0.144 54.726 54.840 0.050 0.000 0.807 307 L CB 0.262 42.380 42.059 0.099 0.000 1.177 307 L HN 0.689 nan 8.230 nan 0.000 0.429 308 C N 6.334 125.599 119.300 -0.058 0.000 2.319 308 C HA 0.562 5.021 4.460 -0.002 0.000 0.323 308 C C 0.078 174.979 174.990 -0.148 0.000 1.277 308 C CA -1.000 57.952 59.018 -0.110 0.000 1.517 308 C CB 0.118 27.757 27.740 -0.170 0.000 2.206 308 C HN 0.640 nan 8.230 nan 0.000 0.486 309 I N 3.739 124.240 120.570 -0.116 0.000 2.355 309 I HA 0.350 4.519 4.170 -0.002 0.000 0.288 309 I C -0.216 175.830 176.117 -0.119 0.000 0.999 309 I CA -0.243 60.982 61.300 -0.124 0.000 1.163 309 I CB 0.999 38.964 38.000 -0.059 0.000 1.316 309 I HN 0.565 nan 8.210 nan 0.000 0.454 310 K N 4.559 124.858 120.400 -0.168 0.000 2.507 310 K HA 0.386 4.705 4.320 -0.002 0.000 0.253 310 K C -0.542 176.058 176.600 -0.000 0.000 0.969 310 K CA -0.446 55.778 56.287 -0.105 0.000 0.908 310 K CB 2.206 34.596 32.500 -0.182 0.000 1.127 310 K HN 0.438 nan 8.250 nan 0.000 0.437 311 T N 0.872 115.441 114.554 0.024 0.000 2.824 311 T HA 0.370 4.719 4.350 -0.002 0.000 0.280 311 T C 1.174 175.913 174.700 0.066 0.000 0.995 311 T CA -0.318 61.819 62.100 0.061 0.000 1.009 311 T CB 1.408 70.317 68.868 0.068 0.000 0.955 311 T HN 0.602 nan 8.240 nan 0.000 0.452 312 A N 5.478 128.353 122.820 0.092 0.000 1.902 312 A HA 0.151 4.470 4.320 -0.002 0.000 0.217 312 A C 1.081 178.705 177.584 0.067 0.000 1.181 312 A CA 1.077 53.222 52.037 0.180 0.000 0.623 312 A CB -0.040 19.107 19.000 0.245 0.000 0.818 312 A HN 0.800 nan 8.150 nan 0.000 0.443 313 R N -1.709 118.741 120.500 -0.082 0.000 2.771 313 R HA 0.624 4.963 4.340 -0.002 0.000 0.274 313 R C -1.518 174.865 176.300 0.138 0.000 0.987 313 R CA -0.731 55.318 56.100 -0.085 0.000 0.908 313 R CB 1.609 31.612 30.300 -0.495 0.000 1.213 313 R HN 0.201 nan 8.270 nan 0.000 0.468 314 I N 1.977 122.670 120.570 0.205 0.000 2.371 314 I HA 0.141 4.310 4.170 -0.002 0.000 0.290 314 I C -0.480 175.914 176.117 0.462 0.000 1.028 314 I CA -0.380 61.082 61.300 0.270 0.000 1.345 314 I CB 0.573 38.657 38.000 0.140 0.000 1.407 314 I HN 0.502 nan 8.210 nan 0.000 0.501 315 Y N 6.418 126.902 120.300 0.308 0.000 2.535 315 Y HA 0.241 4.789 4.550 -0.002 0.000 0.349 315 Y C -0.423 175.467 175.900 -0.017 0.000 0.992 315 Y CA -0.488 57.618 58.100 0.010 0.000 1.248 315 Y CB 0.437 38.750 38.460 -0.244 0.000 1.124 315 Y HN 0.494 nan 8.280 nan 0.000 0.520 316 D N 5.129 125.267 120.400 -0.437 0.000 2.453 316 D HA 0.080 4.719 4.640 -0.002 0.000 0.238 316 D C -0.046 175.915 176.300 -0.566 0.000 1.088 316 D CA -0.643 53.110 54.000 -0.411 0.000 0.854 316 D CB 0.884 41.584 40.800 -0.168 0.000 1.076 316 D HN 0.748 nan 8.370 nan 0.000 0.533 317 D N 2.808 122.818 120.400 -0.650 0.000 2.328 317 D HA -0.075 4.563 4.640 -0.002 0.000 0.226 317 D C 0.202 176.364 176.300 -0.229 0.000 1.066 317 D CA 0.129 53.837 54.000 -0.486 0.000 0.861 317 D CB -0.232 40.338 40.800 -0.383 0.000 0.912 317 D HN 0.576 nan 8.370 nan 0.000 0.521 318 Q N -1.308 118.378 119.800 -0.189 0.000 2.480 318 Q HA -0.176 4.163 4.340 -0.002 0.000 0.265 318 Q C 0.712 176.654 176.000 -0.097 0.000 1.072 318 Q CA 0.764 56.498 55.803 -0.115 0.000 1.018 318 Q CB -1.853 26.832 28.738 -0.089 0.000 1.433 318 Q HN 0.575 nan 8.270 nan 0.000 0.513 319 G N 0.056 108.790 108.800 -0.110 0.000 2.851 319 G HA2 0.248 4.207 3.960 -0.002 0.000 0.208 319 G HA3 0.248 4.207 3.960 -0.002 0.000 0.208 319 G C 0.486 175.310 174.900 -0.126 0.000 1.894 319 G CA -0.277 44.761 45.100 -0.103 0.000 0.732 319 G HN 0.135 nan 8.290 nan 0.000 0.802 320 R N 0.606 121.013 120.500 -0.154 0.000 2.362 320 R HA 0.364 4.703 4.340 -0.002 0.000 0.227 320 R C 2.227 178.518 176.300 -0.016 0.000 0.905 320 R CA 0.460 56.413 56.100 -0.247 0.000 1.067 320 R CB 0.600 30.466 30.300 -0.723 0.000 1.078 320 R HN 0.336 nan 8.270 nan 0.000 0.516 321 A N 1.587 124.422 122.820 0.025 0.000 1.883 321 A HA -0.224 4.095 4.320 -0.002 0.000 0.217 321 A C 2.020 179.662 177.584 0.097 0.000 1.186 321 A CA 1.190 53.285 52.037 0.097 0.000 0.624 321 A CB -0.231 18.748 19.000 -0.034 0.000 0.822 321 A HN 0.284 nan 8.150 nan 0.000 0.444 322 Q N -0.934 118.886 119.800 0.033 0.000 2.061 322 Q HA -0.250 4.088 4.340 -0.002 0.000 0.204 322 Q C 2.183 178.229 176.000 0.077 0.000 0.984 322 Q CA 1.707 57.534 55.803 0.040 0.000 0.846 322 Q CB -0.249 28.493 28.738 0.006 0.000 0.902 322 Q HN 0.888 nan 8.270 nan 0.000 0.421 323 E N 0.065 120.313 120.200 0.081 0.000 2.097 323 E HA -0.204 4.145 4.350 -0.002 0.000 0.196 323 E C 1.976 178.716 176.600 0.234 0.000 1.000 323 E CA 1.321 57.796 56.400 0.125 0.000 0.804 323 E CB -0.263 29.475 29.700 0.063 0.000 0.740 323 E HN 0.396 nan 8.360 nan 0.000 0.454 324 G N 1.272 110.283 108.800 0.352 0.000 2.418 324 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.217 324 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.217 324 G C 1.622 176.600 174.900 0.130 0.000 1.158 324 G CA 0.841 46.110 45.100 0.282 0.000 0.771 324 G HN 0.223 nan 8.290 nan 0.000 0.545 325 L N -0.384 120.911 121.223 0.120 0.000 2.046 325 L HA -0.026 4.313 4.340 -0.002 0.000 0.208 325 L C 3.149 180.061 176.870 0.069 0.000 1.077 325 L CA 0.987 55.876 54.840 0.082 0.000 0.747 325 L CB -0.413 41.692 42.059 0.076 0.000 0.896 325 L HN 0.149 nan 8.230 nan 0.000 0.432 326 R N -0.590 119.955 120.500 0.074 0.000 2.096 326 R HA -0.111 4.228 4.340 -0.002 0.000 0.235 326 R C 2.302 178.639 176.300 0.062 0.000 1.127 326 R CA 1.759 57.896 56.100 0.062 0.000 0.968 326 R CB -0.461 29.874 30.300 0.058 0.000 0.861 326 R HN 0.311 nan 8.270 nan 0.000 0.440 327 T N 1.435 116.036 114.554 0.078 0.000 2.821 327 T HA -0.095 4.254 4.350 -0.002 0.000 0.267 327 T C 1.613 176.339 174.700 0.044 0.000 1.046 327 T CA 0.772 62.911 62.100 0.066 0.000 1.139 327 T CB -0.111 68.808 68.868 0.085 0.000 0.871 327 T HN 0.039 nan 8.240 nan 0.000 0.454 328 L N 1.481 122.730 121.223 0.042 0.000 2.056 328 L HA 0.181 4.520 4.340 -0.002 0.000 0.207 328 L C 2.585 179.479 176.870 0.039 0.000 1.078 328 L CA 1.682 56.544 54.840 0.036 0.000 0.749 328 L CB -1.184 40.897 42.059 0.036 0.000 0.901 328 L HN 0.210 nan 8.230 nan 0.000 0.433 329 A N -0.511 122.333 122.820 0.040 0.000 1.902 329 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 329 A C 2.333 179.938 177.584 0.036 0.000 1.181 329 A CA 2.057 54.116 52.037 0.037 0.000 0.623 329 A CB -1.125 17.896 19.000 0.036 0.000 0.818 329 A HN 0.512 nan 8.150 nan 0.000 0.443 330 E N -0.447 119.775 120.200 0.037 0.000 2.153 330 E HA 0.085 4.434 4.350 -0.002 0.000 0.194 330 E C 2.016 178.636 176.600 0.033 0.000 0.988 330 E CA 1.626 58.047 56.400 0.034 0.000 0.811 330 E CB -0.994 28.727 29.700 0.036 0.000 0.746 330 E HN 1.055 nan 8.360 nan 0.000 0.466 331 A N -1.053 121.787 122.820 0.034 0.000 2.235 331 A HA 0.460 4.779 4.320 -0.002 0.000 0.208 331 A C 2.199 179.805 177.584 0.037 0.000 1.172 331 A CA 1.310 53.367 52.037 0.033 0.000 0.786 331 A CB -0.434 18.586 19.000 0.034 0.000 0.804 331 A HN 1.545 nan 8.150 nan 0.000 0.479 332 G N -2.398 106.425 108.800 0.038 0.000 2.179 332 G HA2 0.139 4.098 3.960 -0.002 0.000 0.220 332 G HA3 0.139 4.098 3.960 -0.002 0.000 0.220 332 G C 0.416 175.341 174.900 0.040 0.000 0.990 332 G CA 0.098 45.222 45.100 0.040 0.000 0.646 332 G HN 1.534 nan 8.290 nan 0.000 0.517 333 A N 0.384 123.228 122.820 0.040 0.000 2.462 333 A HA 0.574 4.893 4.320 -0.002 0.000 0.243 333 A C 0.557 178.154 177.584 0.021 0.000 1.076 333 A CA 0.393 52.450 52.037 0.034 0.000 0.773 333 A CB 0.319 19.341 19.000 0.037 0.000 1.010 333 A HN 0.338 nan 8.150 nan 0.000 0.493 334 K N 2.415 122.819 120.400 0.006 0.000 2.281 334 K HA 0.434 4.753 4.320 -0.002 0.000 0.272 334 K C -1.119 175.472 176.600 -0.014 0.000 1.048 334 K CA 0.135 56.420 56.287 -0.002 0.000 0.898 334 K CB 1.001 33.493 32.500 -0.013 0.000 1.128 334 K HN 0.606 nan 8.250 nan 0.000 0.460 335 I N 2.251 122.821 120.570 0.000 0.000 2.359 335 I HA 0.180 4.349 4.170 -0.002 0.000 0.294 335 I C 0.338 176.456 176.117 0.002 0.000 0.987 335 I CA -0.261 61.040 61.300 0.001 0.000 1.225 335 I CB 1.596 39.608 38.000 0.020 0.000 1.366 335 I HN 0.617 nan 8.210 nan 0.000 0.466 336 S N 6.156 121.852 115.700 -0.006 0.000 2.638 336 S HA 0.638 5.107 4.470 -0.002 0.000 0.274 336 S C -0.972 173.633 174.600 0.009 0.000 1.157 336 S CA -0.963 57.238 58.200 0.002 0.000 0.826 336 S CB 1.889 65.082 63.200 -0.012 0.000 1.139 336 S HN 0.291 nan 8.310 nan 0.000 0.474 337 I N 1.749 122.333 120.570 0.023 0.000 2.353 337 I HA 0.298 4.467 4.170 -0.002 0.000 0.293 337 I C 0.441 176.561 176.117 0.004 0.000 0.992 337 I CA -0.811 60.510 61.300 0.036 0.000 1.268 337 I CB 1.062 39.103 38.000 0.068 0.000 1.387 337 I HN 0.778 nan 8.210 nan 0.000 0.478 338 M N 5.544 125.114 119.600 -0.051 0.000 2.252 338 M HA 0.060 4.539 4.480 -0.002 0.000 0.348 338 M C 0.672 176.868 176.300 -0.173 0.000 1.334 338 M CA 0.462 55.611 55.300 -0.252 0.000 1.071 338 M CB 0.203 32.398 32.600 -0.675 0.000 1.763 338 M HN 0.724 nan 8.290 nan 0.000 0.452 339 T N -0.334 114.154 114.554 -0.109 0.000 2.922 339 T HA 0.241 4.590 4.350 -0.002 0.000 0.281 339 T C 0.746 175.560 174.700 0.189 0.000 1.005 339 T CA -0.729 61.437 62.100 0.111 0.000 0.982 339 T CB 0.623 69.556 68.868 0.110 0.000 1.158 339 T HN 0.677 nan 8.240 nan 0.000 0.566 340 Y N 1.209 121.627 120.300 0.197 0.000 2.102 340 Y HA -0.226 4.323 4.550 -0.002 0.000 0.280 340 Y C 2.686 178.633 175.900 0.077 0.000 1.178 340 Y CA 2.575 60.791 58.100 0.192 0.000 1.146 340 Y CB -0.850 37.662 38.460 0.087 0.000 0.968 340 Y HN 0.645 nan 8.280 nan 0.000 0.504 341 S N -0.126 115.631 115.700 0.096 0.000 2.402 341 S HA -0.166 4.303 4.470 -0.002 0.000 0.229 341 S C 1.632 176.152 174.600 -0.133 0.000 1.021 341 S CA 1.396 59.583 58.200 -0.021 0.000 0.974 341 S CB -0.256 62.989 63.200 0.077 0.000 0.800 341 S HN 0.501 nan 8.310 nan 0.000 0.484 342 E N 0.854 120.976 120.200 -0.131 0.000 2.072 342 E HA 0.048 4.397 4.350 -0.002 0.000 0.190 342 E C 1.564 177.966 176.600 -0.329 0.000 0.982 342 E CA 0.862 57.171 56.400 -0.151 0.000 0.803 342 E CB -0.348 29.299 29.700 -0.089 0.000 0.755 342 E HN 0.557 nan 8.360 nan 0.000 0.453 343 F N 1.017 120.800 119.950 -0.280 0.000 2.134 343 F HA -0.169 4.357 4.527 -0.003 0.000 0.299 343 F C 2.354 177.582 175.800 -0.953 0.000 1.097 343 F CA 0.876 58.618 58.000 -0.431 0.000 1.264 343 F CB -0.072 38.704 39.000 -0.372 0.000 1.001 343 F HN -0.070 nan 8.300 nan 0.000 0.479 344 K N 0.178 119.968 120.400 -1.016 0.000 2.026 344 K HA -0.260 4.059 4.320 -0.002 0.000 0.208 344 K C 2.033 178.354 176.600 -0.465 0.000 1.048 344 K CA 1.957 57.648 56.287 -0.995 0.000 0.929 344 K CB -0.671 31.390 32.500 -0.732 0.000 0.713 344 K HN 0.334 nan 8.250 nan 0.000 0.439 345 H N 0.005 118.821 119.070 -0.423 0.000 2.353 345 H HA -0.087 4.468 4.556 -0.002 0.000 0.300 345 H C 2.182 177.270 175.328 -0.400 0.000 1.090 345 H CA 2.352 58.196 56.048 -0.341 0.000 1.327 345 H CB -0.435 29.152 29.762 -0.291 0.000 1.383 345 H HN 0.219 nan 8.280 nan 0.000 0.508 346 C N 0.227 119.197 119.300 -0.549 0.000 2.429 346 C HA -0.150 4.309 4.460 -0.002 0.000 0.277 346 C C 2.704 177.424 174.990 -0.449 0.000 1.262 346 C CA 0.805 59.549 59.018 -0.456 0.000 1.733 346 C CB -1.442 26.054 27.740 -0.407 0.000 2.010 346 C HN 0.813 nan 8.230 nan 0.000 0.483 347 W N 2.199 123.036 121.300 -0.771 0.000 2.333 347 W HA -0.142 4.517 4.660 -0.002 0.000 0.316 347 W C 1.755 178.006 176.519 -0.448 0.000 1.215 347 W CA 1.995 58.853 57.345 -0.813 0.000 1.278 347 W CB -0.739 28.325 29.460 -0.660 0.000 1.154 347 W HN 0.356 nan 8.180 nan 0.000 0.486 348 D N -0.306 119.964 120.400 -0.217 0.000 2.149 348 D HA -0.153 4.486 4.640 -0.002 0.000 0.198 348 D C 2.103 178.241 176.300 -0.270 0.000 0.990 348 D CA 2.413 56.271 54.000 -0.236 0.000 0.839 348 D CB -0.620 40.056 40.800 -0.206 0.000 0.948 348 D HN 0.142 nan 8.370 nan 0.000 0.460 349 T N -1.202 113.015 114.554 -0.562 0.000 3.033 349 T HA 0.104 4.453 4.350 -0.002 0.000 0.248 349 T C 1.334 175.513 174.700 -0.867 0.000 1.040 349 T CA 0.285 61.898 62.100 -0.811 0.000 1.133 349 T CB 0.066 68.143 68.868 -1.318 0.000 0.895 349 T HN 0.095 nan 8.240 nan 0.000 0.465 350 F N 0.615 120.311 119.950 -0.424 0.000 2.724 350 F HA 0.380 4.906 4.527 -0.001 0.000 0.306 350 F C 0.468 175.980 175.800 -0.480 0.000 1.100 350 F CA -0.393 57.383 58.000 -0.373 0.000 1.255 350 F CB 0.654 39.445 39.000 -0.348 0.000 1.072 350 F HN -0.155 nan 8.300 nan 0.000 0.589 351 V N 0.454 120.077 119.914 -0.486 0.000 2.617 351 V HA 0.116 4.235 4.120 -0.002 0.000 0.298 351 V C -0.309 175.383 176.094 -0.669 0.000 1.048 351 V CA -0.755 61.144 62.300 -0.669 0.000 0.964 351 V CB 1.570 32.673 31.823 -1.200 0.000 1.004 351 V HN -0.080 nan 8.190 nan 0.000 0.466 352 D N 1.961 122.038 120.400 -0.538 0.000 2.688 352 D HA 0.068 4.707 4.640 -0.002 0.000 0.228 352 D C 1.429 177.442 176.300 -0.479 0.000 1.116 352 D CA -0.069 53.644 54.000 -0.478 0.000 1.023 352 D CB -0.030 40.612 40.800 -0.263 0.000 1.100 352 D HN 0.756 nan 8.370 nan 0.000 0.487 353 H N 0.733 119.536 119.070 -0.446 0.000 2.548 353 H HA 0.038 4.593 4.556 -0.001 0.000 0.268 353 H C 0.112 175.379 175.328 -0.101 0.000 0.975 353 H CA 0.082 55.919 56.048 -0.352 0.000 1.195 353 H CB 0.132 29.609 29.762 -0.475 0.000 1.397 353 H HN 0.197 nan 8.280 nan 0.000 0.572 354 Q N 0.570 120.287 119.800 -0.138 0.000 2.434 354 Q HA -0.211 4.128 4.340 -0.002 0.000 0.299 354 Q C 1.290 177.371 176.000 0.135 0.000 1.286 354 Q CA 1.165 56.961 55.803 -0.012 0.000 0.872 354 Q CB -2.124 26.605 28.738 -0.015 0.000 1.193 354 Q HN 0.996 nan 8.270 nan 0.000 0.466 355 G N -1.972 107.032 108.800 0.340 0.000 2.225 355 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.254 355 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.254 355 G C 0.365 175.368 174.900 0.173 0.000 0.988 355 G CA 0.336 45.573 45.100 0.227 0.000 0.625 355 G HN 1.253 nan 8.290 nan 0.000 0.527 356 A N 1.934 124.896 122.820 0.237 0.000 2.477 356 A HA 0.627 4.946 4.320 -0.002 0.000 0.246 356 A C -1.072 176.673 177.584 0.268 0.000 1.078 356 A CA -0.091 52.082 52.037 0.228 0.000 0.770 356 A CB 0.355 19.530 19.000 0.293 0.000 1.011 356 A HN 0.341 nan 8.150 nan 0.000 0.494 357 P HA 0.294 nan 4.420 nan 0.000 0.278 357 P C -0.416 176.691 177.300 -0.322 0.000 1.258 357 P CA -0.541 62.550 63.100 -0.015 0.000 0.811 357 P CB 0.518 32.186 31.700 -0.052 0.000 1.063 358 F N 1.689 121.197 119.950 -0.736 0.000 2.572 358 F HA 0.065 4.591 4.527 -0.003 0.000 0.370 358 F C 0.312 175.728 175.800 -0.640 0.000 1.103 358 F CA 0.676 57.968 58.000 -1.180 0.000 1.286 358 F CB 0.241 38.760 39.000 -0.802 0.000 1.105 358 F HN 0.159 nan 8.300 nan 0.000 0.583 359 Q N 8.166 127.127 119.800 -1.399 0.000 2.381 359 Q HA 0.302 4.641 4.340 -0.002 0.000 0.263 359 Q C -2.416 172.834 176.000 -1.250 0.000 1.030 359 Q CA -1.935 53.286 55.803 -0.970 0.000 0.772 359 Q CB 1.457 29.860 28.738 -0.559 0.000 1.232 359 Q HN 0.449 nan 8.270 nan 0.000 0.476 360 P HA 0.079 nan 4.420 nan 0.000 0.271 360 P C -0.617 176.364 177.300 -0.531 0.000 1.216 360 P CA -0.196 62.323 63.100 -0.968 0.000 0.776 360 P CB 0.385 31.835 31.700 -0.416 0.000 0.881 361 W N 1.054 122.211 121.300 -0.238 0.000 2.253 361 W HA 0.397 5.057 4.660 0.001 0.000 0.348 361 W C -0.277 176.183 176.519 -0.098 0.000 1.229 361 W CA -0.931 56.324 57.345 -0.151 0.000 1.335 361 W CB -0.449 28.935 29.460 -0.126 0.000 1.165 361 W HN 0.168 nan 8.180 nan 0.000 0.631 362 D N 0.772 121.275 120.400 0.172 0.000 2.488 362 D HA 0.266 4.905 4.640 -0.002 0.000 0.238 362 D C 1.321 177.694 176.300 0.122 0.000 1.138 362 D CA 2.049 56.101 54.000 0.086 0.000 0.873 362 D CB 0.908 41.762 40.800 0.090 0.000 1.183 362 D HN 0.914 nan 8.370 nan 0.000 0.458 363 G N 1.835 110.593 108.800 -0.070 0.000 2.162 363 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.260 363 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.260 363 G C 1.060 175.654 174.900 -0.509 0.000 0.976 363 G CA 0.597 45.487 45.100 -0.350 0.000 0.655 363 G HN 0.547 nan 8.290 nan 0.000 0.533 364 L N 0.072 121.168 121.223 -0.211 0.000 1.990 364 L HA -0.106 4.232 4.340 -0.002 0.000 0.213 364 L C 2.515 179.363 176.870 -0.036 0.000 1.072 364 L CA 2.696 57.446 54.840 -0.150 0.000 0.755 364 L CB -0.277 41.420 42.059 -0.604 0.000 0.889 364 L HN 0.315 nan 8.230 nan 0.000 0.432 365 D N -0.130 120.226 120.400 -0.072 0.000 2.144 365 D HA -0.180 4.458 4.640 -0.002 0.000 0.200 365 D C 2.275 178.570 176.300 -0.009 0.000 0.978 365 D CA 1.545 55.546 54.000 0.002 0.000 0.833 365 D CB -0.025 40.760 40.800 -0.025 0.000 0.961 365 D HN 0.662 nan 8.370 nan 0.000 0.470 366 E N 0.942 121.078 120.200 -0.106 0.000 2.106 366 E HA -0.184 4.165 4.350 -0.002 0.000 0.192 366 E C 1.757 178.380 176.600 0.038 0.000 0.984 366 E CA 1.255 57.617 56.400 -0.062 0.000 0.806 366 E CB -1.336 28.304 29.700 -0.100 0.000 0.750 366 E HN 0.616 nan 8.360 nan 0.000 0.458 367 H N -0.559 118.571 119.070 0.101 0.000 2.389 367 H HA 0.006 4.562 4.556 -0.001 0.000 0.299 367 H C 2.645 178.042 175.328 0.116 0.000 1.081 367 H CA 1.091 57.197 56.048 0.097 0.000 1.345 367 H CB 0.212 30.041 29.762 0.112 0.000 1.393 367 H HN 0.410 nan 8.280 nan 0.000 0.520 368 S N 0.530 116.387 115.700 0.261 0.000 2.359 368 S HA -0.236 4.232 4.470 -0.002 0.000 0.224 368 S C 2.072 176.761 174.600 0.148 0.000 1.035 368 S CA 1.477 59.814 58.200 0.229 0.000 1.018 368 S CB -0.095 63.258 63.200 0.255 0.000 0.876 368 S HN 0.425 nan 8.310 nan 0.000 0.448 369 Q N 0.223 120.093 119.800 0.116 0.000 2.084 369 Q HA -0.128 4.210 4.340 -0.002 0.000 0.202 369 Q C 1.934 177.983 176.000 0.082 0.000 0.978 369 Q CA 1.622 57.475 55.803 0.084 0.000 0.844 369 Q CB -0.223 28.552 28.738 0.062 0.000 0.898 369 Q HN 0.518 nan 8.270 nan 0.000 0.426 370 D N 0.529 120.988 120.400 0.098 0.000 2.084 370 D HA -0.152 4.487 4.640 -0.002 0.000 0.194 370 D C 1.755 178.099 176.300 0.073 0.000 0.990 370 D CA 1.113 55.165 54.000 0.086 0.000 0.826 370 D CB -0.128 40.733 40.800 0.102 0.000 0.971 370 D HN 0.178 nan 8.370 nan 0.000 0.453 371 L N -0.041 121.234 121.223 0.087 0.000 2.127 371 L HA -0.149 4.190 4.340 -0.002 0.000 0.211 371 L C 2.712 179.623 176.870 0.069 0.000 1.089 371 L CA 1.014 55.899 54.840 0.076 0.000 0.757 371 L CB -0.443 41.673 42.059 0.095 0.000 0.899 371 L HN 0.031 nan 8.230 nan 0.000 0.434 372 S N -0.263 115.481 115.700 0.073 0.000 2.368 372 S HA -0.130 4.339 4.470 -0.002 0.000 0.225 372 S C 2.014 176.643 174.600 0.049 0.000 1.030 372 S CA 1.347 59.583 58.200 0.060 0.000 0.999 372 S CB -0.377 62.860 63.200 0.062 0.000 0.844 372 S HN 0.562 nan 8.310 nan 0.000 0.459 373 G N 1.389 110.218 108.800 0.048 0.000 2.422 373 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.218 373 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.218 373 G C 1.570 176.492 174.900 0.037 0.000 1.146 373 G CA 0.380 45.505 45.100 0.041 0.000 0.769 373 G HN 0.474 nan 8.290 nan 0.000 0.547 374 R N -0.602 119.922 120.500 0.039 0.000 2.081 374 R HA -0.006 4.333 4.340 -0.002 0.000 0.235 374 R C 2.462 178.782 176.300 0.034 0.000 1.131 374 R CA 1.115 57.235 56.100 0.033 0.000 0.960 374 R CB -0.581 29.738 30.300 0.032 0.000 0.856 374 R HN 0.375 nan 8.270 nan 0.000 0.436 375 L N 1.333 122.580 121.223 0.040 0.000 2.046 375 L HA -0.138 4.201 4.340 -0.002 0.000 0.208 375 L C 2.284 179.175 176.870 0.035 0.000 1.077 375 L CA 1.645 56.510 54.840 0.041 0.000 0.747 375 L CB -0.305 41.782 42.059 0.045 0.000 0.896 375 L HN -0.006 nan 8.230 nan 0.000 0.432 376 R N -0.689 119.831 120.500 0.033 0.000 2.083 376 R HA -0.171 4.168 4.340 -0.002 0.000 0.237 376 R C 2.233 178.549 176.300 0.027 0.000 1.137 376 R CA 1.472 57.590 56.100 0.029 0.000 0.951 376 R CB -0.664 29.653 30.300 0.029 0.000 0.851 376 R HN 0.546 nan 8.270 nan 0.000 0.434 377 A N 1.037 123.872 122.820 0.026 0.000 1.902 377 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 377 A C 2.140 179.737 177.584 0.021 0.000 1.181 377 A CA 1.301 53.351 52.037 0.022 0.000 0.623 377 A CB -0.487 18.525 19.000 0.020 0.000 0.818 377 A HN 0.211 nan 8.150 nan 0.000 0.443 378 I N -0.912 119.672 120.570 0.023 0.000 2.179 378 I HA -0.227 3.942 4.170 -0.002 0.000 0.242 378 I C 2.114 178.248 176.117 0.027 0.000 1.088 378 I CA 0.919 62.233 61.300 0.024 0.000 1.357 378 I CB -0.220 37.797 38.000 0.028 0.000 1.051 378 I HN 0.210 nan 8.210 nan 0.000 0.409 379 L N 0.497 121.738 121.223 0.030 0.000 2.291 379 L HA -0.148 4.191 4.340 -0.002 0.000 0.214 379 L C 2.878 179.764 176.870 0.027 0.000 1.120 379 L CA 1.959 56.817 54.840 0.031 0.000 0.799 379 L CB -1.638 40.439 42.059 0.031 0.000 0.925 379 L HN 0.343 nan 8.230 nan 0.000 0.446 380 Q N 0.052 119.867 119.800 0.024 0.000 2.096 380 Q HA 0.009 4.348 4.340 -0.002 0.000 0.197 380 Q C 1.476 177.488 176.000 0.020 0.000 0.964 380 Q CA 1.056 56.872 55.803 0.022 0.000 0.838 380 Q CB -1.900 26.850 28.738 0.020 0.000 0.906 380 Q HN 0.665 nan 8.270 nan 0.000 0.444 381 N N 0.000 118.711 118.700 0.019 0.000 1.763 381 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 381 N CA 0.000 53.059 53.050 0.016 0.000 0.885 381 N CB 0.000 38.495 38.487 0.014 0.000 1.341 381 N HN 0.000 nan 8.380 nan 0.000 0.667