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 1apy_1_D DATA FIRST_RESID 183 DATA SEQUENCE TIGMVVIHKT GHIAAGTSTN GIKFKIHGRV GDSPIPGAGA YADDTAGAAA DATA SEQUENCE ATGNGDILMR FLPSYQAVEY MRRGEDPTIA cQKVISRIQK HFPEFFGAVI DATA SEQUENCE cANVTGSYGA AcNKLSTFTQ FSFMVYNSEK NQPTEEKVDc I 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 183 T HA 0.000 nan 4.350 nan 0.000 0.228 183 T C 0.000 174.729 174.700 0.049 0.000 1.109 183 T CA 0.000 62.118 62.100 0.031 0.000 1.349 183 T CB 0.000 68.877 68.868 0.014 0.000 0.612 184 I N 1.819 122.416 120.570 0.045 0.000 2.436 184 I HA 0.756 4.926 4.170 -0.001 0.000 0.289 184 I C -0.138 176.011 176.117 0.054 0.000 1.010 184 I CA -0.407 60.929 61.300 0.059 0.000 1.098 184 I CB 1.046 39.077 38.000 0.052 0.000 1.266 184 I HN 0.808 nan 8.210 nan 0.000 0.434 185 G N 7.733 116.574 108.800 0.069 0.000 2.470 185 G HA2 0.625 4.584 3.960 -0.001 0.000 0.320 185 G HA3 0.625 4.584 3.960 -0.001 0.000 0.320 185 G C -1.362 173.578 174.900 0.067 0.000 1.245 185 G CA -0.629 44.507 45.100 0.061 0.000 0.935 185 G HN 0.620 nan 8.290 nan 0.000 0.476 186 M N 2.923 122.556 119.600 0.054 0.000 2.457 186 M HA 0.681 5.161 4.480 -0.001 0.000 0.300 186 M C -1.694 174.634 176.300 0.047 0.000 1.141 186 M CA -0.724 54.608 55.300 0.053 0.000 0.901 186 M CB 2.490 35.118 32.600 0.047 0.000 1.687 186 M HN 0.277 nan 8.290 nan 0.000 0.449 187 V N 4.360 124.303 119.914 0.048 0.000 2.604 187 V HA 0.743 4.863 4.120 -0.001 0.000 0.305 187 V C -1.075 175.046 176.094 0.046 0.000 1.043 187 V CA -0.597 61.731 62.300 0.047 0.000 0.888 187 V CB 2.209 34.064 31.823 0.054 0.000 0.995 187 V HN 0.718 nan 8.190 nan 0.000 0.429 188 V N 5.813 125.755 119.914 0.047 0.000 2.686 188 V HA 0.545 4.665 4.120 -0.001 0.000 0.306 188 V C -0.686 175.448 176.094 0.067 0.000 1.065 188 V CA -0.424 61.906 62.300 0.050 0.000 0.894 188 V CB 2.183 34.033 31.823 0.046 0.000 1.004 188 V HN 0.696 nan 8.190 nan 0.000 0.424 189 I N 4.274 124.885 120.570 0.068 0.000 2.382 189 I HA 0.384 4.554 4.170 -0.001 0.000 0.285 189 I C 0.313 176.482 176.117 0.087 0.000 1.007 189 I CA -0.505 60.845 61.300 0.084 0.000 1.142 189 I CB 1.013 39.056 38.000 0.071 0.000 1.289 189 I HN 0.700 nan 8.210 nan 0.000 0.453 190 H N 6.077 125.161 119.070 0.023 0.000 2.801 190 H HA 0.033 4.589 4.556 -0.001 0.000 0.377 190 H C 0.882 176.195 175.328 -0.025 0.000 1.304 190 H CA 0.796 56.847 56.048 0.005 0.000 1.451 190 H CB 1.267 31.050 29.762 0.035 0.000 1.474 190 H HN 0.598 nan 8.280 nan 0.000 0.620 191 K N 0.371 120.495 120.400 -0.461 0.000 2.147 191 K HA -0.108 4.211 4.320 -0.001 0.000 0.205 191 K C 1.592 178.167 176.600 -0.043 0.000 1.049 191 K CA 1.624 57.777 56.287 -0.224 0.000 0.936 191 K CB -0.060 32.260 32.500 -0.300 0.000 0.722 191 K HN 0.703 nan 8.250 nan 0.000 0.446 192 T N -3.072 111.567 114.554 0.142 0.000 3.160 192 T HA 0.153 4.502 4.350 -0.001 0.000 0.257 192 T C 1.219 175.787 174.700 -0.220 0.000 1.147 192 T CA 0.525 62.591 62.100 -0.057 0.000 1.064 192 T CB 0.175 68.927 68.868 -0.192 0.000 0.949 192 T HN 0.383 nan 8.240 nan 0.000 0.526 193 G N 0.883 109.637 108.800 -0.076 0.000 2.176 193 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.253 193 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.253 193 G C -0.071 174.844 174.900 0.026 0.000 0.979 193 G CA 0.035 45.110 45.100 -0.042 0.000 0.641 193 G HN 0.766 nan 8.290 nan 0.000 0.530 194 H N 0.051 119.165 119.070 0.073 0.000 2.722 194 H HA 0.555 5.111 4.556 -0.000 0.000 0.328 194 H C 0.696 176.049 175.328 0.042 0.000 1.067 194 H CA -0.135 55.928 56.048 0.024 0.000 1.447 194 H CB 0.842 30.576 29.762 -0.046 0.000 1.469 194 H HN 0.286 nan 8.280 nan 0.000 0.544 195 I N 2.014 122.669 120.570 0.142 0.000 2.562 195 I HA 0.608 4.778 4.170 -0.001 0.000 0.301 195 I C -0.156 175.979 176.117 0.031 0.000 1.003 195 I CA -0.731 60.616 61.300 0.078 0.000 1.127 195 I CB 1.889 39.921 38.000 0.052 0.000 1.304 195 I HN 0.606 nan 8.210 nan 0.000 0.446 196 A N 3.821 126.657 122.820 0.027 0.000 2.556 196 A HA 0.994 5.314 4.320 -0.001 0.000 0.294 196 A C -1.397 176.192 177.584 0.008 0.000 1.091 196 A CA -0.516 51.521 52.037 0.000 0.000 0.704 196 A CB 1.981 20.984 19.000 0.006 0.000 1.300 196 A HN 0.910 nan 8.150 nan 0.000 0.406 197 A N -0.496 122.322 122.820 -0.004 0.000 2.606 197 A HA 0.991 5.311 4.320 -0.001 0.000 0.293 197 A C -0.232 177.358 177.584 0.011 0.000 1.082 197 A CA -0.060 51.985 52.037 0.013 0.000 0.685 197 A CB 1.451 20.463 19.000 0.020 0.000 1.284 197 A HN 2.586 nan 8.150 nan 0.000 0.408 198 G N -0.791 108.022 108.800 0.023 0.000 2.523 198 G HA2 0.825 4.784 3.960 -0.001 0.000 0.291 198 G HA3 0.825 4.784 3.960 -0.001 0.000 0.291 198 G C -0.820 174.097 174.900 0.028 0.000 1.450 198 G CA 0.377 45.489 45.100 0.020 0.000 0.790 198 G HN 1.885 nan 8.290 nan 0.000 0.496 199 T N -2.679 111.889 114.554 0.023 0.000 2.843 199 T HA 0.828 5.178 4.350 -0.001 0.000 0.302 199 T C -0.825 173.886 174.700 0.018 0.000 1.232 199 T CA -0.661 61.454 62.100 0.024 0.000 1.009 199 T CB 1.847 70.730 68.868 0.024 0.000 1.254 199 T HN 1.556 nan 8.240 nan 0.000 0.504 200 S N -0.161 115.550 115.700 0.018 0.000 2.543 200 S HA 0.776 5.246 4.470 -0.001 0.000 0.271 200 S C -1.255 173.351 174.600 0.012 0.000 1.148 200 S CA -0.291 57.917 58.200 0.012 0.000 0.914 200 S CB 1.773 64.981 63.200 0.013 0.000 1.096 200 S HN 1.252 nan 8.310 nan 0.000 0.471 201 T N 1.771 116.328 114.554 0.005 0.000 2.786 201 T HA 0.425 4.774 4.350 -0.001 0.000 0.316 201 T C -0.790 173.906 174.700 -0.006 0.000 1.503 201 T CA -0.463 61.639 62.100 0.002 0.000 1.019 201 T CB 0.935 69.803 68.868 0.001 0.000 1.415 201 T HN 0.709 nan 8.240 nan 0.000 0.496 202 N N 0.914 119.608 118.700 -0.011 0.000 2.203 202 N HA 0.450 5.190 4.740 -0.001 0.000 0.207 202 N C 1.036 176.529 175.510 -0.028 0.000 1.130 202 N CA 0.674 53.713 53.050 -0.019 0.000 0.861 202 N CB 0.433 38.907 38.487 -0.022 0.000 1.005 202 N HN 1.219 nan 8.380 nan 0.000 0.507 203 G N 0.975 109.761 108.800 -0.023 0.000 2.542 203 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.235 203 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.235 203 G C -0.510 174.370 174.900 -0.033 0.000 1.286 203 G CA -0.115 44.970 45.100 -0.025 0.000 0.904 203 G HN 0.630 nan 8.290 nan 0.000 0.577 204 I N -1.820 118.727 120.570 -0.037 0.000 2.525 204 I HA 0.686 4.856 4.170 -0.001 0.000 0.301 204 I C 0.398 176.439 176.117 -0.126 0.000 0.992 204 I CA -1.237 60.030 61.300 -0.054 0.000 1.162 204 I CB 1.648 39.641 38.000 -0.010 0.000 1.332 204 I HN 0.505 nan 8.210 nan 0.000 0.458 205 K N 4.402 124.656 120.400 -0.244 0.000 2.489 205 K HA 0.150 4.469 4.320 -0.001 0.000 0.278 205 K C -0.776 175.523 176.600 -0.501 0.000 1.000 205 K CA 0.129 56.051 56.287 -0.610 0.000 1.012 205 K CB -0.022 31.909 32.500 -0.949 0.000 0.903 205 K HN 0.661 nan 8.250 nan 0.000 0.485 206 F N -0.849 119.116 119.950 0.025 0.000 3.057 206 F HA -0.312 4.215 4.527 -0.001 0.000 0.287 206 F C 0.485 176.304 175.800 0.030 0.000 0.834 206 F CA 0.621 58.637 58.000 0.027 0.000 1.147 206 F CB -2.351 36.661 39.000 0.020 0.000 1.245 206 F HN 0.545 nan 8.300 nan 0.000 0.509 207 K N 0.728 121.188 120.400 0.100 0.000 2.319 207 K HA 0.499 4.818 4.320 -0.001 0.000 0.265 207 K C 0.424 177.085 176.600 0.101 0.000 1.000 207 K CA -0.585 55.750 56.287 0.079 0.000 0.943 207 K CB 1.156 33.673 32.500 0.028 0.000 0.950 207 K HN 0.299 nan 8.250 nan 0.000 0.485 208 I N 2.209 122.829 120.570 0.084 0.000 2.648 208 I HA -0.083 4.087 4.170 -0.001 0.000 0.284 208 I C 0.680 176.859 176.117 0.103 0.000 1.153 208 I CA -0.227 61.130 61.300 0.095 0.000 1.426 208 I CB 0.039 38.081 38.000 0.069 0.000 1.381 208 I HN 0.643 nan 8.210 nan 0.000 0.571 209 H N 5.417 124.505 119.070 0.030 0.000 3.237 209 H HA 0.110 4.666 4.556 -0.001 0.000 0.270 209 H C 0.957 176.293 175.328 0.014 0.000 0.900 209 H CA 1.071 57.132 56.048 0.022 0.000 1.415 209 H CB -0.091 29.684 29.762 0.021 0.000 1.484 209 H HN 0.775 nan 8.280 nan 0.000 0.540 210 G N 4.012 112.634 108.800 -0.296 0.000 2.163 210 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.213 210 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.213 210 G C 0.466 175.306 174.900 -0.100 0.000 0.991 210 G CA -0.079 44.890 45.100 -0.217 0.000 0.653 210 G HN 0.776 nan 8.290 nan 0.000 0.518 211 R N 0.752 121.213 120.500 -0.065 0.000 2.438 211 R HA 0.504 4.843 4.340 -0.001 0.000 0.287 211 R C -0.652 175.623 176.300 -0.040 0.000 1.077 211 R CA 0.105 56.184 56.100 -0.035 0.000 1.034 211 R CB 0.935 31.228 30.300 -0.011 0.000 0.993 211 R HN 0.230 nan 8.270 nan 0.000 0.459 212 V N 4.452 124.345 119.914 -0.035 0.000 2.487 212 V HA 0.432 4.552 4.120 -0.001 0.000 0.298 212 V C 0.966 177.043 176.094 -0.028 0.000 1.028 212 V CA -0.540 61.741 62.300 -0.033 0.000 0.860 212 V CB 1.626 33.428 31.823 -0.034 0.000 0.991 212 V HN 0.980 nan 8.190 nan 0.000 0.427 213 G N 2.371 111.157 108.800 -0.024 0.000 2.582 213 G HA2 0.218 4.178 3.960 -0.001 0.000 0.232 213 G HA3 0.218 4.178 3.960 -0.001 0.000 0.232 213 G C 0.684 175.569 174.900 -0.024 0.000 1.458 213 G CA 0.488 45.574 45.100 -0.023 0.000 1.062 213 G HN 0.729 nan 8.290 nan 0.000 0.566 214 D N -1.027 119.360 120.400 -0.022 0.000 2.289 214 D HA -0.039 4.600 4.640 -0.001 0.000 0.207 214 D C 2.163 178.459 176.300 -0.006 0.000 0.966 214 D CA 0.951 54.940 54.000 -0.018 0.000 0.868 214 D CB -0.360 40.428 40.800 -0.020 0.000 0.943 214 D HN 0.192 nan 8.370 nan 0.000 0.514 215 S N 1.554 117.251 115.700 -0.005 0.000 2.372 215 S HA -0.100 4.369 4.470 -0.001 0.000 0.227 215 S C -0.706 173.899 174.600 0.008 0.000 1.044 215 S CA 1.729 59.931 58.200 0.003 0.000 1.050 215 S CB -1.049 62.151 63.200 0.001 0.000 0.901 215 S HN 0.457 nan 8.310 nan 0.000 0.447 216 P HA 0.214 nan 4.420 nan 0.000 0.257 216 P C -0.335 176.969 177.300 0.008 0.000 1.281 216 P CA 0.354 63.456 63.100 0.003 0.000 0.826 216 P CB -0.051 31.645 31.700 -0.006 0.000 1.237 217 I N 2.379 122.955 120.570 0.009 0.000 2.304 217 I HA 0.310 4.480 4.170 -0.001 0.000 0.291 217 I C -2.412 173.732 176.117 0.045 0.000 1.018 217 I CA -3.582 57.725 61.300 0.012 0.000 1.260 217 I CB 0.535 38.530 38.000 -0.009 0.000 1.390 217 I HN -0.242 nan 8.210 nan 0.000 0.475 218 P HA 0.181 nan 4.420 nan 0.000 0.264 218 P C 0.960 178.367 177.300 0.179 0.000 1.193 218 P CA 0.695 63.894 63.100 0.165 0.000 0.763 218 P CB 0.676 32.473 31.700 0.161 0.000 0.810 219 G N 2.300 111.272 108.800 0.287 0.000 2.268 219 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.240 219 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.240 219 G C 0.901 175.829 174.900 0.047 0.000 1.010 219 G CA 0.482 45.622 45.100 0.067 0.000 0.618 219 G HN 0.692 nan 8.290 nan 0.000 0.516 220 A N 0.092 122.942 122.820 0.050 0.000 1.982 220 A HA 0.641 4.961 4.320 -0.001 0.000 0.217 220 A C 2.620 180.227 177.584 0.038 0.000 1.457 220 A CA 1.649 53.700 52.037 0.024 0.000 0.654 220 A CB -1.011 17.988 19.000 -0.003 0.000 1.150 220 A HN 1.465 nan 8.150 nan 0.000 0.509 221 G N -0.711 108.112 108.800 0.039 0.000 2.408 221 G HA2 0.359 4.319 3.960 -0.001 0.000 0.217 221 G HA3 0.359 4.319 3.960 -0.001 0.000 0.217 221 G C 0.497 175.432 174.900 0.058 0.000 1.150 221 G CA 1.528 46.650 45.100 0.035 0.000 0.776 221 G HN 1.379 nan 8.290 nan 0.000 0.542 222 A N -2.179 120.699 122.820 0.095 0.000 2.612 222 A HA 0.687 5.007 4.320 -0.001 0.000 0.293 222 A C -2.128 175.592 177.584 0.228 0.000 1.075 222 A CA -0.564 51.546 52.037 0.121 0.000 0.680 222 A CB 1.409 20.454 19.000 0.076 0.000 1.279 222 A HN 0.380 nan 8.150 nan 0.000 0.411 223 Y N -0.400 119.921 120.300 0.035 0.000 2.480 223 Y HA 0.619 5.169 4.550 -0.000 0.000 0.329 223 Y C -0.511 175.406 175.900 0.029 0.000 1.127 223 Y CA 0.140 58.266 58.100 0.043 0.000 1.037 223 Y CB 2.049 40.547 38.460 0.062 0.000 1.320 223 Y HN 1.478 nan 8.280 nan 0.000 0.446 224 A N 3.888 126.485 122.820 -0.371 0.000 2.398 224 A HA 0.661 4.980 4.320 -0.001 0.000 0.301 224 A C -2.045 175.365 177.584 -0.290 0.000 1.041 224 A CA -0.487 51.427 52.037 -0.206 0.000 0.711 224 A CB 1.466 20.392 19.000 -0.124 0.000 1.240 224 A HN 0.553 nan 8.150 nan 0.000 0.420 225 D N 1.697 122.032 120.400 -0.107 0.000 2.616 225 D HA 0.252 4.892 4.640 -0.001 0.000 0.238 225 D C -0.334 175.965 176.300 -0.002 0.000 1.354 225 D CA -0.239 53.724 54.000 -0.060 0.000 0.970 225 D CB 1.528 42.338 40.800 0.016 0.000 1.369 225 D HN 0.366 nan 8.370 nan 0.000 0.585 226 D N 1.024 121.427 120.400 0.005 0.000 2.271 226 D HA -0.136 4.503 4.640 -0.001 0.000 0.207 226 D C 1.891 178.215 176.300 0.041 0.000 0.983 226 D CA 1.667 55.691 54.000 0.041 0.000 0.878 226 D CB 0.215 41.054 40.800 0.065 0.000 0.920 226 D HN 0.571 nan 8.370 nan 0.000 0.479 227 T N -3.597 110.976 114.554 0.032 0.000 3.081 227 T HA 0.428 4.777 4.350 -0.001 0.000 0.255 227 T C 1.460 176.178 174.700 0.031 0.000 1.113 227 T CA 0.659 62.778 62.100 0.032 0.000 1.082 227 T CB 0.564 69.450 68.868 0.029 0.000 0.939 227 T HN 0.068 nan 8.240 nan 0.000 0.506 228 A N 0.403 123.242 122.820 0.033 0.000 1.921 228 A HA 0.828 5.147 4.320 -0.001 0.000 0.202 228 A C 1.247 178.854 177.584 0.039 0.000 1.721 228 A CA 0.565 52.621 52.037 0.031 0.000 1.025 228 A CB 0.337 19.351 19.000 0.024 0.000 1.060 228 A HN 1.107 nan 8.150 nan 0.000 0.535 229 G N -1.798 107.029 108.800 0.046 0.000 2.332 229 G HA2 0.587 4.546 3.960 -0.001 0.000 0.265 229 G HA3 0.587 4.546 3.960 -0.001 0.000 0.265 229 G C -0.883 174.054 174.900 0.062 0.000 1.329 229 G CA 0.056 45.189 45.100 0.054 0.000 0.949 229 G HN 1.751 nan 8.290 nan 0.000 0.476 230 A N -1.438 121.424 122.820 0.071 0.000 2.594 230 A HA 1.169 5.488 4.320 -0.001 0.000 0.291 230 A C -0.277 177.358 177.584 0.086 0.000 1.105 230 A CA 0.399 52.485 52.037 0.081 0.000 0.694 230 A CB 1.236 20.270 19.000 0.057 0.000 1.291 230 A HN 2.659 nan 8.150 nan 0.000 0.410 231 A N -0.654 122.226 122.820 0.101 0.000 2.606 231 A HA 1.013 5.332 4.320 -0.001 0.000 0.293 231 A C -0.647 176.987 177.584 0.084 0.000 1.082 231 A CA 0.021 52.107 52.037 0.082 0.000 0.685 231 A CB 1.162 20.208 19.000 0.076 0.000 1.284 231 A HN 2.650 nan 8.150 nan 0.000 0.408 232 A N -0.219 122.636 122.820 0.059 0.000 2.520 232 A HA 0.960 5.279 4.320 -0.001 0.000 0.298 232 A C -0.342 177.259 177.584 0.029 0.000 1.051 232 A CA 0.111 52.181 52.037 0.054 0.000 0.690 232 A CB 1.286 20.319 19.000 0.056 0.000 1.281 232 A HN 2.558 nan 8.150 nan 0.000 0.402 233 A N 0.361 123.191 122.820 0.015 0.000 2.386 233 A HA 0.998 5.318 4.320 -0.001 0.000 0.308 233 A C -0.180 177.375 177.584 -0.049 0.000 1.128 233 A CA -0.247 51.774 52.037 -0.028 0.000 0.789 233 A CB 1.792 20.780 19.000 -0.019 0.000 1.325 233 A HN 1.761 nan 8.150 nan 0.000 0.437 234 T N -1.389 113.088 114.554 -0.128 0.000 2.840 234 T HA 0.703 5.053 4.350 -0.001 0.000 0.317 234 T C -0.076 174.409 174.700 -0.358 0.000 1.401 234 T CA 0.997 62.998 62.100 -0.166 0.000 1.028 234 T CB 1.190 69.999 68.868 -0.098 0.000 1.317 234 T HN 2.694 nan 8.240 nan 0.000 0.495 235 G N 2.989 111.560 108.800 -0.382 0.000 2.225 235 G HA2 0.051 4.011 3.960 -0.001 0.000 0.203 235 G HA3 0.051 4.011 3.960 -0.001 0.000 0.203 235 G C -1.080 173.713 174.900 -0.177 0.000 1.335 235 G CA -0.350 44.346 45.100 -0.674 0.000 1.183 235 G HN 0.921 nan 8.290 nan 0.000 0.488 236 N N 1.894 120.570 118.700 -0.040 0.000 2.421 236 N HA 0.396 5.136 4.740 -0.001 0.000 0.260 236 N C 1.585 177.100 175.510 0.009 0.000 1.173 236 N CA 1.097 54.187 53.050 0.067 0.000 0.960 236 N CB 0.630 39.201 38.487 0.141 0.000 1.273 236 N HN 1.072 nan 8.380 nan 0.000 0.497 237 G N 2.660 111.455 108.800 -0.008 0.000 2.448 237 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.219 237 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.219 237 G C 1.024 175.901 174.900 -0.039 0.000 1.127 237 G CA 0.405 45.490 45.100 -0.025 0.000 0.766 237 G HN 0.546 nan 8.290 nan 0.000 0.552 238 D N 0.635 121.012 120.400 -0.038 0.000 2.117 238 D HA -0.075 4.564 4.640 -0.001 0.000 0.197 238 D C 2.497 178.729 176.300 -0.113 0.000 0.987 238 D CA 0.639 54.603 54.000 -0.060 0.000 0.829 238 D CB -0.079 40.696 40.800 -0.042 0.000 0.961 238 D HN 0.393 nan 8.370 nan 0.000 0.460 239 I N 0.333 120.813 120.570 -0.149 0.000 2.277 239 I HA -0.147 4.023 4.170 -0.001 0.000 0.243 239 I C 2.431 178.477 176.117 -0.119 0.000 1.094 239 I CA 0.336 61.472 61.300 -0.272 0.000 1.393 239 I CB -0.043 37.690 38.000 -0.445 0.000 1.078 239 I HN -0.069 nan 8.210 nan 0.000 0.417 240 L N 0.729 121.906 121.223 -0.077 0.000 2.012 240 L HA -0.246 4.093 4.340 -0.001 0.000 0.210 240 L C 2.770 179.638 176.870 -0.003 0.000 1.073 240 L CA 1.742 56.568 54.840 -0.024 0.000 0.748 240 L CB -0.634 41.412 42.059 -0.022 0.000 0.891 240 L HN 0.397 nan 8.230 nan 0.000 0.431 241 M N -1.133 118.439 119.600 -0.046 0.000 2.539 241 M HA -0.152 4.328 4.480 -0.001 0.000 0.261 241 M C 1.797 178.025 176.300 -0.121 0.000 1.069 241 M CA 1.566 56.827 55.300 -0.065 0.000 1.081 241 M CB -0.502 32.059 32.600 -0.065 0.000 1.412 241 M HN 0.106 nan 8.290 nan 0.000 0.482 242 R N -0.473 119.915 120.500 -0.187 0.000 2.276 242 R HA 0.153 4.493 4.340 -0.001 0.000 0.196 242 R C 0.448 176.392 176.300 -0.594 0.000 0.961 242 R CA 0.630 56.489 56.100 -0.402 0.000 1.024 242 R CB 0.098 30.077 30.300 -0.534 0.000 0.940 242 R HN 0.409 nan 8.270 nan 0.000 0.480 243 F N 0.011 119.870 119.950 -0.152 0.000 2.682 243 F HA 0.234 4.761 4.527 -0.000 0.000 0.308 243 F C 0.050 175.788 175.800 -0.103 0.000 1.093 243 F CA -0.497 57.419 58.000 -0.141 0.000 1.244 243 F CB 0.550 39.447 39.000 -0.171 0.000 1.052 243 F HN -0.246 nan 8.300 nan 0.000 0.573 244 L N 1.958 123.195 121.223 0.023 0.000 3.895 244 L HA -0.223 4.117 4.340 -0.001 0.000 0.511 244 L C -1.305 175.594 176.870 0.049 0.000 1.222 244 L CA 0.191 55.033 54.840 0.004 0.000 0.739 244 L CB -1.832 40.192 42.059 -0.059 0.000 1.425 244 L HN 0.120 nan 8.230 nan 0.000 0.817 245 P HA -0.152 nan 4.420 nan 0.000 0.215 245 P C 1.601 178.923 177.300 0.036 0.000 1.153 245 P CA 1.518 64.646 63.100 0.046 0.000 0.853 245 P CB 0.385 32.105 31.700 0.033 0.000 0.788 246 S N -1.146 114.579 115.700 0.042 0.000 2.387 246 S HA -0.144 4.325 4.470 -0.001 0.000 0.226 246 S C 1.965 176.560 174.600 -0.009 0.000 1.026 246 S CA 0.773 59.009 58.200 0.059 0.000 0.972 246 S CB -1.196 62.077 63.200 0.122 0.000 0.814 246 S HN 0.185 nan 8.310 nan 0.000 0.477 247 Y N 2.309 122.461 120.300 -0.247 0.000 2.163 247 Y HA -0.171 4.379 4.550 -0.000 0.000 0.288 247 Y C 2.593 178.307 175.900 -0.311 0.000 1.136 247 Y CA 1.946 59.728 58.100 -0.530 0.000 1.147 247 Y CB -0.491 37.597 38.460 -0.620 0.000 0.987 247 Y HN 0.135 nan 8.280 nan 0.000 0.509 248 Q N 0.747 120.458 119.800 -0.149 0.000 2.124 248 Q HA -0.114 4.226 4.340 -0.001 0.000 0.202 248 Q C 2.227 178.050 176.000 -0.295 0.000 0.977 248 Q CA 1.840 57.483 55.803 -0.266 0.000 0.850 248 Q CB -0.648 28.020 28.738 -0.117 0.000 0.901 248 Q HN 0.563 nan 8.270 nan 0.000 0.429 249 A N -0.761 122.013 122.820 -0.078 0.000 1.898 249 A HA -0.106 4.214 4.320 -0.001 0.000 0.216 249 A C 2.250 179.836 177.584 0.003 0.000 1.181 249 A CA 1.585 53.661 52.037 0.065 0.000 0.620 249 A CB -0.774 18.268 19.000 0.070 0.000 0.819 249 A HN 0.257 nan 8.150 nan 0.000 0.442 250 V N 0.026 119.884 119.914 -0.094 0.000 2.427 250 V HA -0.210 3.910 4.120 -0.001 0.000 0.248 250 V C 2.564 178.552 176.094 -0.177 0.000 1.051 250 V CA 2.312 64.564 62.300 -0.080 0.000 1.048 250 V CB -0.638 31.186 31.823 0.002 0.000 0.666 250 V HN 0.688 nan 8.190 nan 0.000 0.456 251 E N -0.300 119.664 120.200 -0.394 0.000 2.110 251 E HA -0.209 4.141 4.350 -0.001 0.000 0.193 251 E C 1.987 178.456 176.600 -0.217 0.000 0.988 251 E CA 1.606 57.758 56.400 -0.414 0.000 0.804 251 E CB -0.322 29.012 29.700 -0.609 0.000 0.745 251 E HN 0.658 nan 8.360 nan 0.000 0.458 252 Y N -0.152 120.092 120.300 -0.094 0.000 2.200 252 Y HA -0.076 4.473 4.550 -0.000 0.000 0.290 252 Y C 2.273 178.152 175.900 -0.035 0.000 1.137 252 Y CA 1.354 59.425 58.100 -0.048 0.000 1.163 252 Y CB -0.444 37.997 38.460 -0.033 0.000 0.988 252 Y HN 0.099 nan 8.280 nan 0.000 0.518 253 M N -0.821 118.857 119.600 0.130 0.000 2.296 253 M HA -0.194 4.285 4.480 -0.001 0.000 0.265 253 M C 2.284 178.610 176.300 0.043 0.000 1.064 253 M CA 1.364 56.708 55.300 0.073 0.000 1.109 253 M CB -0.291 32.343 32.600 0.057 0.000 1.396 253 M HN 0.119 nan 8.290 nan 0.000 0.430 254 R N 0.706 121.216 120.500 0.016 0.000 2.115 254 R HA -0.073 4.267 4.340 -0.001 0.000 0.230 254 R C 1.865 178.176 176.300 0.019 0.000 1.111 254 R CA 1.130 57.232 56.100 0.004 0.000 0.976 254 R CB 0.075 30.355 30.300 -0.034 0.000 0.870 254 R HN 0.325 nan 8.270 nan 0.000 0.445 255 R N -1.099 119.424 120.500 0.037 0.000 2.299 255 R HA 0.058 4.397 4.340 -0.001 0.000 0.197 255 R C 0.979 177.309 176.300 0.050 0.000 0.971 255 R CA 0.818 56.948 56.100 0.051 0.000 1.030 255 R CB 0.586 30.939 30.300 0.088 0.000 0.932 255 R HN 0.537 nan 8.270 nan 0.000 0.477 256 G N 0.833 109.662 108.800 0.047 0.000 2.211 256 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.201 256 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.201 256 G C -0.132 174.786 174.900 0.030 0.000 0.997 256 G CA -0.572 44.548 45.100 0.034 0.000 0.652 256 G HN 0.193 nan 8.290 nan 0.000 0.500 257 E N 1.413 121.639 120.200 0.044 0.000 2.481 257 E HA 0.211 4.560 4.350 -0.001 0.000 0.263 257 E C 0.334 176.940 176.600 0.011 0.000 0.992 257 E CA 0.313 56.723 56.400 0.016 0.000 0.938 257 E CB 0.763 30.472 29.700 0.014 0.000 0.933 257 E HN 0.592 nan 8.360 nan 0.000 0.453 258 D N 3.123 123.516 120.400 -0.011 0.000 2.443 258 D HA -0.003 4.637 4.640 -0.001 0.000 0.239 258 D C -1.651 174.646 176.300 -0.006 0.000 1.136 258 D CA -1.213 52.779 54.000 -0.012 0.000 0.879 258 D CB 0.900 41.685 40.800 -0.025 0.000 1.195 258 D HN 0.008 nan 8.370 nan 0.000 0.443 259 P HA -0.198 nan 4.420 nan 0.000 0.216 259 P C 1.117 178.425 177.300 0.013 0.000 1.157 259 P CA 1.603 64.715 63.100 0.021 0.000 0.880 259 P CB 0.071 31.787 31.700 0.027 0.000 0.791 260 T N -0.505 114.048 114.554 -0.001 0.000 2.708 260 T HA -0.120 4.230 4.350 -0.001 0.000 0.266 260 T C 1.683 176.374 174.700 -0.016 0.000 1.037 260 T CA 1.120 63.221 62.100 0.002 0.000 1.146 260 T CB -0.749 68.120 68.868 0.002 0.000 0.865 260 T HN -0.040 nan 8.240 nan 0.000 0.435 261 I N 1.722 122.269 120.570 -0.037 0.000 2.286 261 I HA -0.086 4.084 4.170 -0.001 0.000 0.248 261 I C 2.878 178.920 176.117 -0.125 0.000 1.115 261 I CA 0.916 62.169 61.300 -0.078 0.000 1.392 261 I CB -1.712 36.236 38.000 -0.088 0.000 1.065 261 I HN 0.178 nan 8.210 nan 0.000 0.418 262 A N -0.013 122.760 122.820 -0.078 0.000 1.902 262 A HA -0.230 4.090 4.320 -0.001 0.000 0.217 262 A C 2.610 180.214 177.584 0.032 0.000 1.181 262 A CA 1.814 53.827 52.037 -0.039 0.000 0.623 262 A CB -1.230 17.832 19.000 0.104 0.000 0.818 262 A HN 0.484 nan 8.150 nan 0.000 0.443 263 c N -0.869 117.748 118.600 0.028 0.000 2.440 263 c HA -0.103 4.466 4.570 -0.001 0.000 0.278 263 c C 2.963 177.064 174.090 0.019 0.000 1.295 263 c CA 1.263 57.612 56.329 0.034 0.000 1.738 263 c CB -1.283 41.236 42.510 0.015 0.000 1.987 263 c HN 0.666 nan 8.230 nan 0.000 0.492 264 Q N 0.220 120.014 119.800 -0.011 0.000 2.079 264 Q HA -0.165 4.174 4.340 -0.001 0.000 0.200 264 Q C 2.239 178.226 176.000 -0.021 0.000 0.974 264 Q CA 1.256 57.051 55.803 -0.015 0.000 0.840 264 Q CB -0.155 28.565 28.738 -0.030 0.000 0.898 264 Q HN 0.658 nan 8.270 nan 0.000 0.430 265 K N 0.136 120.485 120.400 -0.084 0.000 2.097 265 K HA -0.117 4.202 4.320 -0.001 0.000 0.206 265 K C 2.096 178.727 176.600 0.051 0.000 1.049 265 K CA 1.162 57.383 56.287 -0.110 0.000 0.933 265 K CB -0.074 32.151 32.500 -0.458 0.000 0.717 265 K HN 0.029 nan 8.250 nan 0.000 0.442 266 V N 1.973 121.960 119.914 0.122 0.000 2.295 266 V HA -0.254 3.865 4.120 -0.001 0.000 0.246 266 V C 2.249 178.389 176.094 0.076 0.000 1.049 266 V CA 1.417 63.806 62.300 0.149 0.000 1.024 266 V CB -0.365 31.542 31.823 0.140 0.000 0.648 266 V HN 0.269 nan 8.190 nan 0.000 0.447 267 I N 0.192 120.816 120.570 0.090 0.000 2.208 267 I HA -0.204 3.965 4.170 -0.001 0.000 0.245 267 I C 2.594 178.796 176.117 0.143 0.000 1.097 267 I CA 1.709 63.105 61.300 0.161 0.000 1.363 267 I CB -1.360 36.713 38.000 0.122 0.000 1.051 267 I HN 0.308 nan 8.210 nan 0.000 0.413 268 S N 0.708 116.455 115.700 0.079 0.000 2.359 268 S HA -0.179 4.291 4.470 -0.001 0.000 0.224 268 S C 2.041 176.669 174.600 0.047 0.000 1.035 268 S CA 1.227 59.465 58.200 0.063 0.000 1.018 268 S CB -0.265 62.955 63.200 0.033 0.000 0.876 268 S HN 0.412 nan 8.310 nan 0.000 0.448 269 R N 0.673 121.193 120.500 0.033 0.000 2.103 269 R HA -0.075 4.265 4.340 -0.001 0.000 0.242 269 R C 2.210 178.445 176.300 -0.109 0.000 1.142 269 R CA 1.613 57.729 56.100 0.026 0.000 0.960 269 R CB -0.611 29.726 30.300 0.062 0.000 0.858 269 R HN 0.436 nan 8.270 nan 0.000 0.439 270 I N 0.371 120.731 120.570 -0.351 0.000 2.286 270 I HA -0.245 3.925 4.170 -0.001 0.000 0.245 270 I C 2.759 178.687 176.117 -0.315 0.000 1.104 270 I CA 1.049 61.834 61.300 -0.859 0.000 1.397 270 I CB -0.434 36.846 38.000 -1.200 0.000 1.072 270 I HN 0.251 nan 8.210 nan 0.000 0.417 271 Q N 1.447 121.282 119.800 0.059 0.000 2.112 271 Q HA -0.238 4.102 4.340 -0.001 0.000 0.206 271 Q C 2.034 178.109 176.000 0.126 0.000 0.987 271 Q CA 1.607 57.569 55.803 0.265 0.000 0.858 271 Q CB 0.144 29.017 28.738 0.226 0.000 0.905 271 Q HN 0.284 nan 8.270 nan 0.000 0.420 272 K N -0.532 119.899 120.400 0.052 0.000 2.283 272 K HA -0.140 4.179 4.320 -0.001 0.000 0.202 272 K C 1.594 178.109 176.600 -0.143 0.000 1.048 272 K CA 1.336 57.605 56.287 -0.030 0.000 0.948 272 K CB -0.197 32.278 32.500 -0.042 0.000 0.742 272 K HN 0.473 nan 8.250 nan 0.000 0.458 273 H N -1.817 117.185 119.070 -0.114 0.000 2.486 273 H HA 0.183 4.739 4.556 -0.001 0.000 0.287 273 H C -0.311 174.638 175.328 -0.631 0.000 1.010 273 H CA 0.512 56.394 56.048 -0.276 0.000 1.324 273 H CB 0.341 30.090 29.762 -0.021 0.000 1.446 273 H HN -0.043 nan 8.280 nan 0.000 0.537 274 F N 0.723 120.743 119.950 0.117 0.000 2.931 274 F HA 0.242 4.768 4.527 -0.001 0.000 0.375 274 F C -1.935 174.028 175.800 0.272 0.000 1.243 274 F CA -2.104 55.998 58.000 0.168 0.000 1.206 274 F CB 1.733 40.825 39.000 0.153 0.000 1.643 274 F HN -0.061 nan 8.300 nan 0.000 0.593 275 P HA -0.184 nan 4.420 nan 0.000 0.220 275 P C 0.309 177.744 177.300 0.226 0.000 1.144 275 P CA 1.580 64.814 63.100 0.224 0.000 0.800 275 P CB 0.444 32.213 31.700 0.115 0.000 0.772 276 E N -0.664 119.695 120.200 0.265 0.000 2.585 276 E HA 0.123 4.472 4.350 -0.001 0.000 0.206 276 E C 0.163 176.898 176.600 0.226 0.000 1.007 276 E CA -0.643 55.871 56.400 0.190 0.000 1.028 276 E CB -0.193 29.596 29.700 0.149 0.000 1.087 276 E HN 0.304 nan 8.360 nan 0.000 0.455 277 F N 0.018 120.072 119.950 0.174 0.000 2.418 277 F HA 0.377 4.904 4.527 -0.000 0.000 0.341 277 F C -0.277 175.634 175.800 0.185 0.000 1.120 277 F CA -1.333 56.751 58.000 0.140 0.000 1.232 277 F CB 0.353 39.393 39.000 0.066 0.000 1.175 277 F HN -0.205 nan 8.300 nan 0.000 0.569 278 F N 3.209 123.112 119.950 -0.077 0.000 2.411 278 F HA 0.743 5.270 4.527 -0.001 0.000 0.350 278 F C -0.056 175.652 175.800 -0.153 0.000 1.114 278 F CA -1.111 56.752 58.000 -0.228 0.000 1.135 278 F CB 0.771 39.665 39.000 -0.177 0.000 1.120 278 F HN 0.885 nan 8.300 nan 0.000 0.495 279 G N 3.489 111.892 108.800 -0.662 0.000 2.596 279 G HA2 0.670 4.630 3.960 -0.001 0.000 0.296 279 G HA3 0.670 4.630 3.960 -0.001 0.000 0.296 279 G C -2.467 172.202 174.900 -0.385 0.000 1.513 279 G CA -0.227 44.592 45.100 -0.469 0.000 0.851 279 G HN 1.074 nan 8.290 nan 0.000 0.548 280 A N 0.108 122.657 122.820 -0.452 0.000 2.515 280 A HA 0.947 5.267 4.320 -0.001 0.000 0.298 280 A C -1.131 176.213 177.584 -0.401 0.000 1.059 280 A CA -0.725 50.956 52.037 -0.594 0.000 0.698 280 A CB 2.150 20.293 19.000 -1.430 0.000 1.289 280 A HN 1.726 nan 8.150 nan 0.000 0.404 281 V N 2.206 121.951 119.914 -0.282 0.000 2.841 281 V HA 0.583 4.703 4.120 -0.001 0.000 0.310 281 V C -0.473 175.580 176.094 -0.068 0.000 1.090 281 V CA -0.388 61.844 62.300 -0.113 0.000 0.930 281 V CB 1.780 33.581 31.823 -0.037 0.000 1.014 281 V HN 0.957 nan 8.190 nan 0.000 0.425 282 I N 0.322 120.873 120.570 -0.031 0.000 2.493 282 I HA 0.886 5.055 4.170 -0.001 0.000 0.298 282 I C -0.678 175.430 176.117 -0.015 0.000 0.998 282 I CA -0.213 61.043 61.300 -0.074 0.000 1.137 282 I CB 1.787 39.735 38.000 -0.086 0.000 1.310 282 I HN 0.528 nan 8.210 nan 0.000 0.445 283 c N 4.321 122.920 118.600 -0.002 0.000 2.802 283 c HA 0.984 5.554 4.570 -0.001 0.000 0.307 283 c C -0.019 174.127 174.090 0.094 0.000 1.222 283 c CA -0.283 56.075 56.329 0.049 0.000 1.580 283 c CB 1.484 44.022 42.510 0.047 0.000 2.119 283 c HN 1.036 nan 8.230 nan 0.000 0.479 284 A N 2.761 125.638 122.820 0.095 0.000 2.512 284 A HA 0.687 5.007 4.320 -0.001 0.000 0.294 284 A C -0.858 176.778 177.584 0.088 0.000 1.054 284 A CA -0.494 51.615 52.037 0.120 0.000 0.756 284 A CB 0.793 19.875 19.000 0.137 0.000 1.293 284 A HN 0.984 nan 8.150 nan 0.000 0.395 285 N N 0.933 119.679 118.700 0.077 0.000 2.458 285 N HA 0.334 5.073 4.740 -0.001 0.000 0.271 285 N C 1.287 176.832 175.510 0.058 0.000 1.210 285 N CA -0.072 53.013 53.050 0.059 0.000 0.978 285 N CB 0.458 38.971 38.487 0.044 0.000 1.206 285 N HN 1.129 nan 8.380 nan 0.000 0.536 286 V N -2.656 117.287 119.914 0.048 0.000 2.546 286 V HA -0.215 3.904 4.120 -0.001 0.000 0.254 286 V C 1.418 177.537 176.094 0.042 0.000 1.076 286 V CA 2.386 64.713 62.300 0.045 0.000 1.087 286 V CB -1.920 29.925 31.823 0.038 0.000 0.674 286 V HN 0.893 nan 8.190 nan 0.000 0.470 287 T N -3.055 111.523 114.554 0.039 0.000 3.188 287 T HA 0.533 4.883 4.350 -0.001 0.000 0.250 287 T C 1.486 176.215 174.700 0.047 0.000 1.077 287 T CA 0.582 62.703 62.100 0.035 0.000 0.967 287 T CB 0.030 68.912 68.868 0.024 0.000 1.006 287 T HN 1.671 nan 8.240 nan 0.000 0.552 288 G N 0.686 109.527 108.800 0.069 0.000 2.157 288 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.239 288 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.239 288 G C 0.154 175.136 174.900 0.138 0.000 0.982 288 G CA -0.054 45.109 45.100 0.104 0.000 0.650 288 G HN 0.654 nan 8.290 nan 0.000 0.527 289 S N 0.310 116.058 115.700 0.080 0.000 2.545 289 S HA 0.677 5.147 4.470 -0.001 0.000 0.275 289 S C -0.138 174.512 174.600 0.085 0.000 1.299 289 S CA -0.006 58.202 58.200 0.013 0.000 1.048 289 S CB 0.551 63.733 63.200 -0.031 0.000 0.938 289 S HN 0.869 nan 8.310 nan 0.000 0.496 290 Y N -0.033 120.306 120.300 0.065 0.000 2.602 290 Y HA 0.961 5.511 4.550 -0.001 0.000 0.342 290 Y C 0.121 176.061 175.900 0.066 0.000 1.029 290 Y CA -1.115 57.024 58.100 0.066 0.000 1.080 290 Y CB 0.979 39.501 38.460 0.103 0.000 1.284 290 Y HN 0.733 nan 8.280 nan 0.000 0.485 291 G N -0.317 108.619 108.800 0.227 0.000 2.606 291 G HA2 0.803 4.763 3.960 -0.001 0.000 0.300 291 G HA3 0.803 4.763 3.960 -0.001 0.000 0.300 291 G C -2.060 172.830 174.900 -0.017 0.000 1.360 291 G CA -0.488 44.686 45.100 0.123 0.000 0.783 291 G HN 1.442 nan 8.290 nan 0.000 0.484 292 A N -1.707 121.099 122.820 -0.024 0.000 2.586 292 A HA 1.100 5.420 4.320 -0.001 0.000 0.290 292 A C -0.743 176.866 177.584 0.042 0.000 1.086 292 A CA 0.256 52.242 52.037 -0.086 0.000 0.665 292 A CB 1.156 19.936 19.000 -0.367 0.000 1.279 292 A HN 2.627 nan 8.150 nan 0.000 0.423 293 A N -0.965 121.874 122.820 0.032 0.000 2.608 293 A HA 0.822 5.141 4.320 -0.001 0.000 0.292 293 A C -0.571 176.976 177.584 -0.062 0.000 1.066 293 A CA 0.003 52.051 52.037 0.019 0.000 0.676 293 A CB 0.549 19.553 19.000 0.007 0.000 1.277 293 A HN 2.674 nan 8.150 nan 0.000 0.413 294 c N -0.069 118.492 118.600 -0.065 0.000 3.239 294 c HA 0.840 5.409 4.570 -0.001 0.000 0.317 294 c C -0.498 173.530 174.090 -0.104 0.000 1.310 294 c CA -1.050 55.210 56.329 -0.115 0.000 1.371 294 c CB 1.001 43.412 42.510 -0.166 0.000 1.714 294 c HN 1.016 nan 8.230 nan 0.000 0.473 295 N N 1.362 119.982 118.700 -0.134 0.000 2.472 295 N HA 0.253 4.993 4.740 -0.001 0.000 0.277 295 N C -0.470 174.997 175.510 -0.071 0.000 1.081 295 N CA 0.122 53.061 53.050 -0.184 0.000 0.973 295 N CB 0.828 38.955 38.487 -0.599 0.000 1.105 295 N HN 0.814 nan 8.380 nan 0.000 0.470 296 K N 4.060 124.421 120.400 -0.065 0.000 2.339 296 K HA 0.257 4.577 4.320 -0.001 0.000 0.286 296 K C -0.835 175.777 176.600 0.019 0.000 1.050 296 K CA -0.037 56.224 56.287 -0.043 0.000 0.956 296 K CB 0.328 32.802 32.500 -0.042 0.000 0.990 296 K HN 0.531 nan 8.250 nan 0.000 0.475 297 L N 2.167 123.431 121.223 0.068 0.000 2.303 297 L HA 0.213 4.553 4.340 -0.001 0.000 0.256 297 L C 1.495 178.405 176.870 0.067 0.000 1.034 297 L CA -0.715 54.177 54.840 0.085 0.000 0.832 297 L CB 2.031 44.173 42.059 0.139 0.000 1.403 297 L HN 0.815 nan 8.230 nan 0.000 0.419 298 S N -1.838 113.891 115.700 0.049 0.000 2.399 298 S HA -0.147 4.323 4.470 -0.001 0.000 0.231 298 S C 1.288 175.915 174.600 0.045 0.000 1.022 298 S CA 1.492 59.713 58.200 0.036 0.000 0.983 298 S CB -0.570 62.645 63.200 0.025 0.000 0.803 298 S HN 0.870 nan 8.310 nan 0.000 0.480 299 T N -2.865 111.724 114.554 0.058 0.000 3.069 299 T HA 0.367 4.717 4.350 -0.001 0.000 0.252 299 T C -0.225 174.575 174.700 0.167 0.000 1.053 299 T CA -0.419 61.718 62.100 0.061 0.000 0.964 299 T CB -0.313 68.552 68.868 -0.006 0.000 1.005 299 T HN 0.305 nan 8.240 nan 0.000 0.532 300 F N 2.899 122.839 119.950 -0.016 0.000 2.902 300 F HA 0.468 4.995 4.527 -0.001 0.000 0.368 300 F C 0.650 176.480 175.800 0.050 0.000 1.202 300 F CA -1.262 56.758 58.000 0.033 0.000 1.109 300 F CB 1.464 40.499 39.000 0.057 0.000 1.418 300 F HN 0.084 nan 8.300 nan 0.000 0.527 301 T N 0.146 114.616 114.554 -0.140 0.000 2.985 301 T HA 0.365 4.715 4.350 -0.001 0.000 0.254 301 T C 0.272 174.822 174.700 -0.250 0.000 1.021 301 T CA 0.093 62.080 62.100 -0.187 0.000 0.957 301 T CB 0.236 69.064 68.868 -0.065 0.000 1.047 301 T HN 0.483 nan 8.240 nan 0.000 0.511 302 Q N 0.168 119.794 119.800 -0.290 0.000 2.389 302 Q HA 0.614 4.954 4.340 -0.001 0.000 0.277 302 Q C -2.234 173.714 176.000 -0.088 0.000 1.082 302 Q CA -0.942 54.770 55.803 -0.151 0.000 0.810 302 Q CB 2.807 31.527 28.738 -0.030 0.000 1.374 302 Q HN 0.319 nan 8.270 nan 0.000 0.422 303 F N 1.052 120.946 119.950 -0.094 0.000 2.477 303 F HA 0.497 5.024 4.527 -0.000 0.000 0.335 303 F C -1.023 174.920 175.800 0.238 0.000 1.130 303 F CA -0.519 57.566 58.000 0.142 0.000 0.948 303 F CB 1.597 40.698 39.000 0.168 0.000 1.154 303 F HN 0.342 nan 8.300 nan 0.000 0.439 304 S N 6.718 122.243 115.700 -0.292 0.000 2.489 304 S HA 0.781 5.251 4.470 -0.001 0.000 0.291 304 S C -1.102 173.157 174.600 -0.569 0.000 1.151 304 S CA -0.395 57.582 58.200 -0.372 0.000 1.082 304 S CB 0.837 63.931 63.200 -0.177 0.000 1.019 304 S HN 0.523 nan 8.310 nan 0.000 0.492 305 F N -0.216 119.422 119.950 -0.520 0.000 2.631 305 F HA 0.702 5.229 4.527 -0.000 0.000 0.308 305 F C -1.015 174.656 175.800 -0.215 0.000 1.097 305 F CA -1.482 56.280 58.000 -0.397 0.000 0.952 305 F CB 0.858 39.624 39.000 -0.391 0.000 1.307 305 F HN 0.181 nan 8.300 nan 0.000 0.450 306 M N 3.030 122.616 119.600 -0.022 0.000 2.277 306 M HA 0.616 5.096 4.480 -0.001 0.000 0.350 306 M C -0.772 175.501 176.300 -0.045 0.000 1.180 306 M CA -0.808 54.439 55.300 -0.089 0.000 1.103 306 M CB 1.407 33.986 32.600 -0.035 0.000 1.577 306 M HN 0.567 nan 8.290 nan 0.000 0.459 307 V N 3.686 123.513 119.914 -0.146 0.000 2.709 307 V HA 0.433 4.553 4.120 -0.001 0.000 0.308 307 V C -1.649 174.402 176.094 -0.071 0.000 1.062 307 V CA -0.701 61.496 62.300 -0.172 0.000 0.901 307 V CB 2.484 34.061 31.823 -0.411 0.000 1.003 307 V HN 0.699 nan 8.190 nan 0.000 0.425 308 Y N 4.186 124.421 120.300 -0.109 0.000 2.333 308 Y HA 0.496 5.046 4.550 -0.001 0.000 0.324 308 Y C -0.120 175.758 175.900 -0.037 0.000 1.033 308 Y CA -0.958 57.106 58.100 -0.060 0.000 1.224 308 Y CB 1.666 40.101 38.460 -0.042 0.000 1.120 308 Y HN 0.769 nan 8.280 nan 0.000 0.457 309 N N 1.103 119.987 118.700 0.307 0.000 2.518 309 N HA 0.238 4.978 4.740 -0.001 0.000 0.284 309 N C 0.500 176.133 175.510 0.206 0.000 1.230 309 N CA -0.225 52.944 53.050 0.197 0.000 0.941 309 N CB 1.862 40.443 38.487 0.157 0.000 1.219 309 N HN 0.447 nan 8.380 nan 0.000 0.560 310 S N -0.345 115.422 115.700 0.112 0.000 2.470 310 S HA -0.061 4.409 4.470 -0.001 0.000 0.225 310 S C 1.378 176.026 174.600 0.081 0.000 1.006 310 S CA 0.620 58.867 58.200 0.078 0.000 0.934 310 S CB -0.147 63.071 63.200 0.030 0.000 0.778 310 S HN 0.613 nan 8.310 nan 0.000 0.517 311 E N 0.636 120.885 120.200 0.082 0.000 2.274 311 E HA -0.049 4.301 4.350 -0.001 0.000 0.194 311 E C -0.121 176.513 176.600 0.057 0.000 0.996 311 E CA 0.674 57.111 56.400 0.063 0.000 0.840 311 E CB 0.192 29.933 29.700 0.068 0.000 0.772 311 E HN 0.393 nan 8.360 nan 0.000 0.491 312 K N 0.024 120.469 120.400 0.076 0.000 2.156 312 K HA 0.296 4.616 4.320 -0.001 0.000 0.254 312 K C -0.428 176.215 176.600 0.071 0.000 0.950 312 K CA -0.409 55.895 56.287 0.028 0.000 0.849 312 K CB 1.366 33.845 32.500 -0.035 0.000 1.100 312 K HN -0.060 nan 8.250 nan 0.000 0.434 313 N N 1.506 120.213 118.700 0.011 0.000 2.238 313 N HA -0.011 4.729 4.740 -0.001 0.000 0.222 313 N C -1.140 174.355 175.510 -0.025 0.000 1.133 313 N CA -0.242 52.846 53.050 0.064 0.000 0.854 313 N CB 0.454 38.965 38.487 0.040 0.000 1.041 313 N HN 0.485 nan 8.380 nan 0.000 0.510 314 Q N -1.003 118.610 119.800 -0.312 0.000 2.479 314 Q HA 0.360 4.700 4.340 -0.001 0.000 0.276 314 Q C -3.265 172.166 176.000 -0.948 0.000 0.989 314 Q CA -1.916 53.571 55.803 -0.527 0.000 0.864 314 Q CB 1.657 30.251 28.738 -0.241 0.000 1.444 314 Q HN -0.180 nan 8.270 nan 0.000 0.388 315 P HA 0.008 nan 4.420 nan 0.000 0.271 315 P C -0.491 176.587 177.300 -0.369 0.000 1.233 315 P CA 0.330 63.005 63.100 -0.708 0.000 0.764 315 P CB 0.755 32.267 31.700 -0.312 0.000 0.825 316 T N -0.078 114.293 114.554 -0.305 0.000 2.824 316 T HA 0.313 4.663 4.350 -0.001 0.000 0.280 316 T C -0.177 174.382 174.700 -0.236 0.000 0.995 316 T CA -0.928 61.036 62.100 -0.225 0.000 1.009 316 T CB 1.532 70.291 68.868 -0.182 0.000 0.955 316 T HN 0.384 nan 8.240 nan 0.000 0.452 317 E N 2.468 122.533 120.200 -0.224 0.000 2.223 317 E HA 0.159 4.508 4.350 -0.001 0.000 0.282 317 E C -0.293 176.091 176.600 -0.361 0.000 1.046 317 E CA -0.499 55.731 56.400 -0.283 0.000 0.857 317 E CB 0.516 30.092 29.700 -0.208 0.000 1.055 317 E HN 0.591 nan 8.360 nan 0.000 0.409 318 E N 3.691 123.509 120.200 -0.637 0.000 2.222 318 E HA 0.442 4.792 4.350 -0.001 0.000 0.267 318 E C -0.713 175.448 176.600 -0.731 0.000 0.963 318 E CA -0.723 55.232 56.400 -0.741 0.000 0.837 318 E CB 1.928 30.928 29.700 -1.166 0.000 1.183 318 E HN 0.414 nan 8.360 nan 0.000 0.403 319 K N 0.237 120.422 120.400 -0.358 0.000 2.502 319 K HA 0.517 4.837 4.320 -0.001 0.000 0.257 319 K C -1.062 175.587 176.600 0.081 0.000 0.938 319 K CA -0.814 55.402 56.287 -0.118 0.000 0.819 319 K CB 2.449 34.897 32.500 -0.085 0.000 1.333 319 K HN 0.350 nan 8.250 nan 0.000 0.434 320 V N -1.667 118.360 119.914 0.188 0.000 2.841 320 V HA 0.490 4.610 4.120 -0.001 0.000 0.310 320 V C -1.108 175.042 176.094 0.094 0.000 1.090 320 V CA -1.053 61.360 62.300 0.188 0.000 0.930 320 V CB 1.943 33.943 31.823 0.294 0.000 1.014 320 V HN 0.610 nan 8.190 nan 0.000 0.425 321 D N 2.397 122.821 120.400 0.040 0.000 2.304 321 D HA 0.493 5.133 4.640 -0.001 0.000 0.250 321 D C 0.081 176.358 176.300 -0.039 0.000 1.107 321 D CA 0.124 54.113 54.000 -0.018 0.000 0.885 321 D CB 1.076 41.867 40.800 -0.014 0.000 1.192 321 D HN 0.903 nan 8.370 nan 0.000 0.436 322 c N 2.748 121.278 118.600 -0.116 0.000 2.652 322 c HA 0.413 4.983 4.570 -0.001 0.000 0.412 322 c C 0.985 175.033 174.090 -0.071 0.000 1.294 322 c CA -0.739 55.511 56.329 -0.132 0.000 2.127 322 c CB -0.937 41.415 42.510 -0.264 0.000 2.691 322 c HN 0.504 nan 8.230 nan 0.000 0.615 323 I N 0.000 120.541 120.570 -0.048 0.000 2.984 323 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 323 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 323 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 323 I HN 0.000 nan 8.210 nan 0.000 0.494