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 2pf5_1_B DATA FIRST_RESID 1 DATA SEQUENCE GVYHREARSG KYKLTYAEAK AVcEFEGGHL ATYKQLEAAR KIGFHVcAAG DATA SEQUENCE WMAKGRVGYP IVXXGPNcGF GKTGIIDYGI RLNRSERWDA YcYNPH 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 175.017 174.900 0.194 0.000 0.946 1 G CA 0.000 45.168 45.100 0.114 0.000 0.502 2 V N 1.321 121.277 119.914 0.069 0.000 2.513 2 V HA 0.773 4.894 4.120 0.003 0.000 0.299 2 V C -0.652 175.306 176.094 -0.227 0.000 1.035 2 V CA -0.398 61.876 62.300 -0.044 0.000 0.889 2 V CB 0.688 32.409 31.823 -0.169 0.000 0.988 2 V HN 0.978 nan 8.190 nan 0.000 0.440 3 Y N 1.139 121.389 120.300 -0.083 0.000 2.638 3 Y HA 0.603 5.154 4.550 0.002 0.000 0.335 3 Y C -0.627 175.493 175.900 0.366 0.000 1.155 3 Y CA -1.198 56.941 58.100 0.065 0.000 1.046 3 Y CB 1.356 39.852 38.460 0.060 0.000 1.303 3 Y HN 0.698 nan 8.280 nan 0.000 0.460 4 H N 3.177 122.564 119.070 0.527 0.000 2.473 4 H HA 0.581 5.139 4.556 0.002 0.000 0.327 4 H C -1.083 174.327 175.328 0.137 0.000 1.105 4 H CA -0.674 55.432 56.048 0.096 0.000 1.280 4 H CB 1.081 30.907 29.762 0.107 0.000 1.450 4 H HN 0.688 nan 8.280 nan 0.000 0.492 5 R N 3.251 123.406 120.500 -0.575 0.000 2.575 5 R HA 0.163 4.504 4.340 0.003 0.000 0.293 5 R C -0.624 175.351 176.300 -0.541 0.000 0.983 5 R CA -0.716 55.160 56.100 -0.373 0.000 0.887 5 R CB 2.148 32.394 30.300 -0.090 0.000 1.184 5 R HN 0.856 nan 8.270 nan 0.000 0.445 6 E N 1.430 121.432 120.200 -0.330 0.000 2.221 6 E HA 0.691 5.043 4.350 0.003 0.000 0.268 6 E C -0.610 175.955 176.600 -0.058 0.000 0.933 6 E CA -1.050 55.261 56.400 -0.148 0.000 0.809 6 E CB 1.500 31.163 29.700 -0.061 0.000 1.190 6 E HN 0.510 nan 8.360 nan 0.000 0.406 7 A N 1.818 124.631 122.820 -0.012 0.000 2.586 7 A HA -0.053 4.269 4.320 0.003 0.000 0.231 7 A C 1.086 178.657 177.584 -0.023 0.000 1.055 7 A CA 0.314 52.344 52.037 -0.013 0.000 0.756 7 A CB 0.023 19.030 19.000 0.012 0.000 0.988 7 A HN 0.850 nan 8.150 nan 0.000 0.509 8 R N 1.423 121.903 120.500 -0.034 0.000 2.120 8 R HA -0.133 4.209 4.340 0.003 0.000 0.234 8 R C 1.890 178.178 176.300 -0.020 0.000 1.123 8 R CA 1.692 57.774 56.100 -0.030 0.000 0.975 8 R CB -0.725 29.552 30.300 -0.040 0.000 0.866 8 R HN 0.782 nan 8.270 nan 0.000 0.446 9 S N -0.341 115.349 115.700 -0.017 0.000 2.474 9 S HA 0.137 4.609 4.470 0.003 0.000 0.235 9 S C 1.066 175.662 174.600 -0.008 0.000 0.997 9 S CA 0.192 58.385 58.200 -0.011 0.000 0.949 9 S CB -0.020 63.176 63.200 -0.007 0.000 0.766 9 S HN 0.735 nan 8.310 nan 0.000 0.517 10 G N 0.586 109.382 108.800 -0.006 0.000 2.302 10 G HA2 0.097 4.059 3.960 0.003 0.000 0.276 10 G HA3 0.097 4.059 3.960 0.003 0.000 0.276 10 G C -1.407 173.488 174.900 -0.007 0.000 1.316 10 G CA -0.784 44.309 45.100 -0.012 0.000 0.988 10 G HN 0.336 nan 8.290 nan 0.000 0.479 11 K N -0.074 120.298 120.400 -0.047 0.000 2.350 11 K HA 0.441 4.763 4.320 0.003 0.000 0.279 11 K C -0.299 176.299 176.600 -0.004 0.000 1.027 11 K CA -0.297 55.922 56.287 -0.114 0.000 0.969 11 K CB -0.036 32.283 32.500 -0.300 0.000 0.954 11 K HN 0.820 nan 8.250 nan 0.000 0.474 12 Y N 1.441 121.778 120.300 0.062 0.000 3.057 12 Y HA -0.234 4.318 4.550 0.002 0.000 0.192 12 Y C 0.007 175.903 175.900 -0.006 0.000 1.448 12 Y CA 0.595 58.716 58.100 0.035 0.000 1.065 12 Y CB -1.582 36.853 38.460 -0.041 0.000 1.369 12 Y HN 0.723 nan 8.280 nan 0.000 0.460 13 K N -0.102 120.411 120.400 0.190 0.000 2.501 13 K HA 0.386 4.708 4.320 0.003 0.000 0.204 13 K C -0.158 176.517 176.600 0.125 0.000 1.067 13 K CA -0.081 56.271 56.287 0.110 0.000 1.060 13 K CB 0.782 33.321 32.500 0.065 0.000 0.873 13 K HN 0.173 nan 8.250 nan 0.000 0.540 14 L N 1.827 123.178 121.223 0.212 0.000 2.313 14 L HA 0.292 4.634 4.340 0.003 0.000 0.283 14 L C 0.654 177.753 176.870 0.382 0.000 1.013 14 L CA -0.831 54.150 54.840 0.234 0.000 0.816 14 L CB 1.621 43.822 42.059 0.236 0.000 1.236 14 L HN 0.096 nan 8.230 nan 0.000 0.419 15 T N -1.621 113.058 114.554 0.209 0.000 2.726 15 T HA -0.017 4.334 4.350 0.003 0.000 0.294 15 T C 1.047 175.593 174.700 -0.257 0.000 1.013 15 T CA 0.005 62.206 62.100 0.169 0.000 0.996 15 T CB 0.670 69.564 68.868 0.044 0.000 1.016 15 T HN 0.502 nan 8.240 nan 0.000 0.529 16 Y N 1.473 121.191 120.300 -0.970 0.000 2.128 16 Y HA -0.046 4.506 4.550 0.002 0.000 0.284 16 Y C 2.718 178.255 175.900 -0.606 0.000 1.154 16 Y CA 2.004 59.176 58.100 -1.547 0.000 1.149 16 Y CB -1.170 36.298 38.460 -1.654 0.000 0.976 16 Y HN 0.799 nan 8.280 nan 0.000 0.505 17 A N 0.169 122.710 122.820 -0.466 0.000 1.908 17 A HA -0.229 4.093 4.320 0.003 0.000 0.218 17 A C 2.113 179.526 177.584 -0.286 0.000 1.181 17 A CA 2.046 53.868 52.037 -0.358 0.000 0.627 17 A CB -0.755 18.155 19.000 -0.150 0.000 0.818 17 A HN 0.661 nan 8.150 nan 0.000 0.445 18 E N -0.411 119.667 120.200 -0.203 0.000 2.072 18 E HA -0.049 4.302 4.350 0.003 0.000 0.191 18 E C 2.370 178.896 176.600 -0.123 0.000 0.985 18 E CA 0.829 57.157 56.400 -0.120 0.000 0.801 18 E CB -0.296 29.374 29.700 -0.050 0.000 0.750 18 E HN 0.612 nan 8.360 nan 0.000 0.452 19 A N 1.880 124.612 122.820 -0.147 0.000 1.883 19 A HA -0.289 4.033 4.320 0.003 0.000 0.217 19 A C 2.075 179.579 177.584 -0.135 0.000 1.186 19 A CA 1.963 53.958 52.037 -0.069 0.000 0.624 19 A CB -0.474 18.567 19.000 0.069 0.000 0.822 19 A HN 0.108 nan 8.150 nan 0.000 0.444 20 K N -0.345 119.869 120.400 -0.309 0.000 2.032 20 K HA -0.115 4.207 4.320 0.003 0.000 0.209 20 K C 2.145 178.669 176.600 -0.127 0.000 1.048 20 K CA 1.476 57.604 56.287 -0.265 0.000 0.927 20 K CB -0.407 31.808 32.500 -0.476 0.000 0.712 20 K HN 0.345 nan 8.250 nan 0.000 0.441 21 A N 0.630 123.378 122.820 -0.119 0.000 1.940 21 A HA -0.124 4.198 4.320 0.003 0.000 0.219 21 A C 2.264 179.855 177.584 0.013 0.000 1.176 21 A CA 1.770 53.782 52.037 -0.042 0.000 0.631 21 A CB -0.716 18.256 19.000 -0.047 0.000 0.814 21 A HN 0.201 nan 8.150 nan 0.000 0.446 22 V N -0.648 119.256 119.914 -0.016 0.000 2.255 22 V HA -0.355 3.766 4.120 0.003 0.000 0.247 22 V C 2.694 178.839 176.094 0.084 0.000 1.051 22 V CA 2.213 64.522 62.300 0.015 0.000 1.018 22 V CB -1.130 30.684 31.823 -0.015 0.000 0.641 22 V HN 0.728 nan 8.190 nan 0.000 0.445 23 c N -0.237 118.381 118.600 0.030 0.000 2.413 23 c HA -0.168 4.404 4.570 0.003 0.000 0.277 23 c C 2.649 176.742 174.090 0.004 0.000 1.265 23 c CA 1.040 57.381 56.329 0.021 0.000 1.752 23 c CB -1.129 41.370 42.510 -0.018 0.000 1.998 23 c HN 0.633 nan 8.230 nan 0.000 0.489 24 E N -0.150 120.038 120.200 -0.020 0.000 2.106 24 E HA -0.185 4.166 4.350 0.003 0.000 0.192 24 E C 1.812 178.416 176.600 0.006 0.000 0.984 24 E CA 1.091 57.449 56.400 -0.070 0.000 0.806 24 E CB -0.294 29.374 29.700 -0.054 0.000 0.750 24 E HN 0.739 nan 8.360 nan 0.000 0.458 25 F N 2.135 122.053 119.950 -0.054 0.000 2.126 25 F HA -0.190 4.339 4.527 0.003 0.000 0.299 25 F C 1.711 177.498 175.800 -0.022 0.000 1.096 25 F CA 1.506 59.486 58.000 -0.034 0.000 1.255 25 F CB 0.156 39.143 39.000 -0.022 0.000 0.997 25 F HN -0.096 nan 8.300 nan 0.000 0.479 26 E N -0.317 120.013 120.200 0.217 0.000 2.512 26 E HA 0.121 4.472 4.350 0.003 0.000 0.195 26 E C 1.325 177.944 176.600 0.032 0.000 1.083 26 E CA 0.463 56.950 56.400 0.145 0.000 0.873 26 E CB -0.299 29.566 29.700 0.275 0.000 0.897 26 E HN 0.624 nan 8.360 nan 0.000 0.514 27 G N 0.281 109.054 108.800 -0.045 0.000 2.141 27 G HA2 -0.207 3.755 3.960 0.003 0.000 0.231 27 G HA3 -0.207 3.755 3.960 0.003 0.000 0.231 27 G C 0.323 175.175 174.900 -0.080 0.000 0.984 27 G CA -0.208 44.849 45.100 -0.071 0.000 0.660 27 G HN 0.538 nan 8.290 nan 0.000 0.525 28 G N -1.478 107.240 108.800 -0.138 0.000 3.214 28 G HA2 0.737 4.699 3.960 0.003 0.000 0.188 28 G HA3 0.737 4.699 3.960 0.003 0.000 0.188 28 G C -0.913 173.701 174.900 -0.476 0.000 1.126 28 G CA -0.317 44.653 45.100 -0.218 0.000 0.796 28 G HN 0.502 nan 8.290 nan 0.000 0.631 29 H N -1.176 117.922 119.070 0.046 0.000 3.008 29 H HA 0.340 4.897 4.556 0.002 0.000 0.354 29 H C -0.627 174.745 175.328 0.073 0.000 1.252 29 H CA -0.607 55.480 56.048 0.065 0.000 1.117 29 H CB 1.699 31.520 29.762 0.100 0.000 1.857 29 H HN 0.246 nan 8.280 nan 0.000 0.547 30 L N 1.420 122.764 121.223 0.201 0.000 2.525 30 L HA 0.101 4.443 4.340 0.003 0.000 0.278 30 L C 0.974 177.972 176.870 0.213 0.000 1.218 30 L CA -0.139 54.811 54.840 0.183 0.000 0.878 30 L CB 0.183 42.365 42.059 0.205 0.000 1.127 30 L HN 0.608 nan 8.230 nan 0.000 0.492 31 A N 2.689 125.628 122.820 0.198 0.000 2.477 31 A HA 0.360 4.681 4.320 0.003 0.000 0.246 31 A C 0.620 178.270 177.584 0.110 0.000 1.078 31 A CA -0.218 51.912 52.037 0.155 0.000 0.770 31 A CB 0.067 19.148 19.000 0.134 0.000 1.011 31 A HN 0.778 nan 8.150 nan 0.000 0.494 32 T N 0.261 114.837 114.554 0.036 0.000 2.802 32 T HA 0.120 4.472 4.350 0.003 0.000 0.305 32 T C 0.914 175.631 174.700 0.028 0.000 1.053 32 T CA 0.510 62.635 62.100 0.041 0.000 1.058 32 T CB 0.138 69.007 68.868 0.000 0.000 0.988 32 T HN 0.608 nan 8.240 nan 0.000 0.539 33 Y N 1.821 122.097 120.300 -0.041 0.000 2.114 33 Y HA -0.170 4.381 4.550 0.002 0.000 0.282 33 Y C 2.542 178.391 175.900 -0.085 0.000 1.165 33 Y CA 2.011 60.069 58.100 -0.069 0.000 1.148 33 Y CB -0.240 38.180 38.460 -0.067 0.000 0.972 33 Y HN 0.716 nan 8.280 nan 0.000 0.504 34 K N -0.358 120.083 120.400 0.068 0.000 2.097 34 K HA -0.222 4.100 4.320 0.003 0.000 0.206 34 K C 2.127 178.638 176.600 -0.148 0.000 1.049 34 K CA 1.839 58.115 56.287 -0.018 0.000 0.933 34 K CB -0.191 32.313 32.500 0.006 0.000 0.717 34 K HN 0.493 nan 8.250 nan 0.000 0.442 35 Q N 0.511 120.199 119.800 -0.188 0.000 2.050 35 Q HA -0.161 4.180 4.340 0.003 0.000 0.202 35 Q C 2.117 177.992 176.000 -0.207 0.000 0.980 35 Q CA 1.087 56.728 55.803 -0.269 0.000 0.840 35 Q CB -0.136 28.341 28.738 -0.434 0.000 0.898 35 Q HN 0.138 nan 8.270 nan 0.000 0.424 36 L N 1.294 122.393 121.223 -0.206 0.000 2.042 36 L HA -0.238 4.104 4.340 0.003 0.000 0.210 36 L C 2.180 178.906 176.870 -0.241 0.000 1.076 36 L CA 1.927 56.639 54.840 -0.212 0.000 0.749 36 L CB -0.468 41.397 42.059 -0.324 0.000 0.893 36 L HN 0.236 nan 8.230 nan 0.000 0.432 37 E N -0.949 119.029 120.200 -0.370 0.000 2.058 37 E HA -0.273 4.078 4.350 0.003 0.000 0.194 37 E C 2.105 178.618 176.600 -0.144 0.000 0.997 37 E CA 1.307 57.526 56.400 -0.301 0.000 0.801 37 E CB -0.190 29.322 29.700 -0.314 0.000 0.746 37 E HN 0.610 nan 8.360 nan 0.000 0.450 38 A N 1.054 123.799 122.820 -0.125 0.000 1.902 38 A HA -0.121 4.200 4.320 0.003 0.000 0.217 38 A C 2.390 179.950 177.584 -0.041 0.000 1.181 38 A CA 1.874 53.865 52.037 -0.077 0.000 0.623 38 A CB -0.829 18.115 19.000 -0.093 0.000 0.818 38 A HN 0.417 nan 8.150 nan 0.000 0.443 39 A N -0.494 122.301 122.820 -0.041 0.000 1.883 39 A HA -0.198 4.123 4.320 0.003 0.000 0.217 39 A C 2.297 179.965 177.584 0.140 0.000 1.186 39 A CA 1.742 53.788 52.037 0.016 0.000 0.624 39 A CB -0.553 18.398 19.000 -0.082 0.000 0.822 39 A HN 0.430 nan 8.150 nan 0.000 0.444 40 R N -0.026 120.541 120.500 0.111 0.000 2.096 40 R HA -0.172 4.170 4.340 0.003 0.000 0.235 40 R C 2.044 178.373 176.300 0.048 0.000 1.127 40 R CA 2.017 58.167 56.100 0.083 0.000 0.968 40 R CB -0.332 29.951 30.300 -0.028 0.000 0.861 40 R HN 0.404 nan 8.270 nan 0.000 0.440 41 K N 1.488 121.896 120.400 0.013 0.000 2.211 41 K HA -0.121 4.201 4.320 0.003 0.000 0.204 41 K C 1.662 178.280 176.600 0.029 0.000 1.047 41 K CA 1.557 57.850 56.287 0.009 0.000 0.935 41 K CB -0.278 32.217 32.500 -0.008 0.000 0.728 41 K HN 0.516 nan 8.250 nan 0.000 0.452 42 I N -4.601 115.998 120.570 0.047 0.000 3.816 42 I HA 0.483 4.654 4.170 0.003 0.000 0.334 42 I C 0.624 176.795 176.117 0.090 0.000 1.551 42 I CA 0.099 61.432 61.300 0.055 0.000 1.153 42 I CB 0.507 38.531 38.000 0.041 0.000 1.197 42 I HN 0.151 nan 8.210 nan 0.000 0.439 43 G N 1.353 110.219 108.800 0.110 0.000 2.184 43 G HA2 -0.271 3.691 3.960 0.003 0.000 0.206 43 G HA3 -0.271 3.691 3.960 0.003 0.000 0.206 43 G C -0.112 174.917 174.900 0.214 0.000 0.995 43 G CA -0.372 44.804 45.100 0.126 0.000 0.651 43 G HN 0.375 nan 8.290 nan 0.000 0.511 44 F N 2.714 122.703 119.950 0.064 0.000 2.472 44 F HA 0.667 5.195 4.527 0.002 0.000 0.364 44 F C 0.201 176.073 175.800 0.119 0.000 1.090 44 F CA -0.883 57.172 58.000 0.092 0.000 1.188 44 F CB 0.434 39.475 39.000 0.068 0.000 1.105 44 F HN 0.297 nan 8.300 nan 0.000 0.536 45 H N 4.714 123.554 119.070 -0.384 0.000 3.018 45 H HA 0.648 5.206 4.556 0.002 0.000 0.334 45 H C -2.046 173.033 175.328 -0.415 0.000 0.983 45 H CA -0.635 55.218 56.048 -0.324 0.000 1.363 45 H CB 1.268 30.958 29.762 -0.118 0.000 1.668 45 H HN 0.399 nan 8.280 nan 0.000 0.513 46 V N 5.203 124.691 119.914 -0.710 0.000 2.610 46 V HA 0.132 4.253 4.120 0.003 0.000 0.298 46 V C -0.284 175.544 176.094 -0.444 0.000 1.067 46 V CA -0.854 61.129 62.300 -0.528 0.000 0.894 46 V CB 1.500 33.037 31.823 -0.475 0.000 1.015 46 V HN 0.963 nan 8.190 nan 0.000 0.432 47 c N 4.865 123.201 118.600 -0.440 0.000 2.700 47 c HA 0.736 5.308 4.570 0.003 0.000 0.529 47 c C 0.926 174.675 174.090 -0.568 0.000 1.093 47 c CA -0.296 55.757 56.329 -0.460 0.000 1.320 47 c CB -1.805 40.559 42.510 -0.243 0.000 1.478 47 c HN 0.908 nan 8.230 nan 0.000 0.598 48 A N 1.209 123.673 122.820 -0.593 0.000 2.442 48 A HA 0.757 5.078 4.320 0.003 0.000 0.284 48 A C -0.097 177.432 177.584 -0.091 0.000 1.058 48 A CA -0.219 51.651 52.037 -0.277 0.000 0.738 48 A CB 0.462 19.342 19.000 -0.199 0.000 1.242 48 A HN 0.786 nan 8.150 nan 0.000 0.421 49 A N 1.500 124.298 122.820 -0.037 0.000 2.477 49 A HA 0.624 4.946 4.320 0.003 0.000 0.246 49 A C 0.695 178.368 177.584 0.150 0.000 1.078 49 A CA 0.653 52.650 52.037 -0.067 0.000 0.770 49 A CB 0.151 18.848 19.000 -0.505 0.000 1.011 49 A HN 2.075 nan 8.150 nan 0.000 0.494 50 G N 0.639 109.543 108.800 0.174 0.000 2.659 50 G HA2 0.506 4.467 3.960 0.003 0.000 0.296 50 G HA3 0.506 4.467 3.960 0.003 0.000 0.296 50 G C -0.940 174.030 174.900 0.117 0.000 1.369 50 G CA -0.866 44.356 45.100 0.205 0.000 0.937 50 G HN 0.731 nan 8.290 nan 0.000 0.485 51 W N 0.441 121.872 121.300 0.219 0.000 2.193 51 W HA 0.489 5.150 4.660 0.002 0.000 0.338 51 W C 0.766 177.443 176.519 0.263 0.000 1.310 51 W CA 0.070 57.558 57.345 0.239 0.000 1.243 51 W CB 0.562 30.221 29.460 0.332 0.000 1.165 51 W HN 0.213 nan 8.180 nan 0.000 0.566 52 M N 2.094 122.015 119.600 0.534 0.000 2.745 52 M HA 0.589 5.070 4.480 0.003 0.000 0.290 52 M C 0.071 176.604 176.300 0.387 0.000 1.262 52 M CA -1.362 54.165 55.300 0.377 0.000 0.795 52 M CB 1.077 33.821 32.600 0.240 0.000 1.758 52 M HN 0.403 nan 8.290 nan 0.000 0.461 53 A N 0.959 123.943 122.820 0.273 0.000 2.587 53 A HA 0.155 4.477 4.320 0.003 0.000 0.233 53 A C 0.607 178.320 177.584 0.215 0.000 1.049 53 A CA 0.379 52.560 52.037 0.239 0.000 0.754 53 A CB -0.054 19.036 19.000 0.149 0.000 0.977 53 A HN 0.833 nan 8.150 nan 0.000 0.509 54 K N 0.189 120.708 120.400 0.198 0.000 3.500 54 K HA -0.216 4.106 4.320 0.003 0.000 0.313 54 K C 0.895 177.474 176.600 -0.036 0.000 1.338 54 K CA 1.736 58.070 56.287 0.079 0.000 0.963 54 K CB -2.076 30.456 32.500 0.055 0.000 1.267 54 K HN 2.584 nan 8.250 nan 0.000 0.448 55 G N 0.859 109.626 108.800 -0.054 0.000 2.136 55 G HA2 -0.369 3.592 3.960 0.003 0.000 0.242 55 G HA3 -0.369 3.592 3.960 0.003 0.000 0.242 55 G C 0.055 175.079 174.900 0.207 0.000 0.989 55 G CA 0.712 45.679 45.100 -0.222 0.000 0.682 55 G HN 0.468 nan 8.290 nan 0.000 0.522 56 R N -0.411 120.201 120.500 0.187 0.000 2.641 56 R HA 0.570 4.911 4.340 0.003 0.000 0.269 56 R C -0.208 176.142 176.300 0.085 0.000 1.074 56 R CA -0.202 55.965 56.100 0.111 0.000 1.133 56 R CB 0.741 31.094 30.300 0.088 0.000 1.029 56 R HN 0.113 nan 8.270 nan 0.000 0.488 57 V N 2.733 122.555 119.914 -0.153 0.000 2.540 57 V HA 0.767 4.889 4.120 0.003 0.000 0.302 57 V C 0.337 176.224 176.094 -0.346 0.000 1.035 57 V CA -0.040 62.005 62.300 -0.425 0.000 0.873 57 V CB 1.640 32.823 31.823 -1.065 0.000 0.992 57 V HN 1.060 nan 8.190 nan 0.000 0.428 58 G N 3.185 111.800 108.800 -0.310 0.000 2.554 58 G HA2 0.754 4.715 3.960 0.003 0.000 0.306 58 G HA3 0.754 4.715 3.960 0.003 0.000 0.306 58 G C -1.803 172.980 174.900 -0.195 0.000 1.320 58 G CA -0.214 44.673 45.100 -0.355 0.000 0.800 58 G HN 1.170 nan 8.290 nan 0.000 0.481 59 Y N -2.798 117.220 120.300 -0.470 0.000 2.662 59 Y HA 0.742 5.294 4.550 0.003 0.000 0.334 59 Y C -3.115 172.501 175.900 -0.473 0.000 1.185 59 Y CA -2.463 55.325 58.100 -0.520 0.000 1.074 59 Y CB 1.536 39.823 38.460 -0.288 0.000 1.330 59 Y HN 0.564 nan 8.280 nan 0.000 0.458 60 P HA 0.497 nan 4.420 nan 0.000 0.296 60 P C -0.996 176.131 177.300 -0.288 0.000 1.306 60 P CA -0.217 62.671 63.100 -0.352 0.000 0.818 60 P CB 1.992 33.501 31.700 -0.318 0.000 0.969 61 I N 1.164 121.613 120.570 -0.202 0.000 2.509 61 I HA 0.727 4.898 4.170 0.003 0.000 0.293 61 I C -0.804 175.416 176.117 0.173 0.000 1.020 61 I CA -1.069 60.218 61.300 -0.022 0.000 1.088 61 I CB 2.169 40.163 38.000 -0.010 0.000 1.267 61 I HN 0.006 nan 8.210 nan 0.000 0.430 66 P HA -0.154 nan 4.420 nan 0.000 0.216 66 P C 1.167 178.507 177.300 0.067 0.000 1.154 66 P CA 1.396 64.532 63.100 0.060 0.000 0.865 66 P CB 0.034 31.759 31.700 0.042 0.000 0.789 67 N N -1.149 117.587 118.700 0.061 0.000 2.376 67 N HA -0.017 4.725 4.740 0.003 0.000 0.177 67 N C 0.291 175.838 175.510 0.063 0.000 1.024 67 N CA 0.583 53.657 53.050 0.039 0.000 0.893 67 N CB -0.033 38.459 38.487 0.009 0.000 0.980 67 N HN 0.213 nan 8.380 nan 0.000 0.439 68 c N 1.058 119.731 118.600 0.122 0.000 2.417 68 c HA 0.626 5.198 4.570 0.003 0.000 0.324 68 c C 1.026 175.258 174.090 0.235 0.000 1.240 68 c CA -1.195 55.256 56.329 0.203 0.000 1.632 68 c CB 0.944 43.571 42.510 0.196 0.000 2.241 68 c HN 0.218 nan 8.230 nan 0.000 0.499 69 G N 0.880 109.861 108.800 0.302 0.000 2.537 69 G HA2 0.502 4.464 3.960 0.003 0.000 0.273 69 G HA3 0.502 4.464 3.960 0.003 0.000 0.273 69 G C -0.829 174.166 174.900 0.159 0.000 1.189 69 G CA -0.147 45.080 45.100 0.212 0.000 0.881 69 G HN 0.639 nan 8.290 nan 0.000 0.535 70 F N 0.947 120.917 119.950 0.033 0.000 2.412 70 F HA 0.594 5.123 4.527 0.002 0.000 0.348 70 F C 0.474 176.255 175.800 -0.032 0.000 1.102 70 F CA -0.681 57.321 58.000 0.003 0.000 1.196 70 F CB 1.301 40.308 39.000 0.012 0.000 1.144 70 F HN 0.516 nan 8.300 nan 0.000 0.541 71 G N 5.464 113.602 108.800 -1.104 0.000 2.719 71 G HA2 0.251 4.212 3.960 0.003 0.000 0.284 71 G HA3 0.251 4.212 3.960 0.003 0.000 0.284 71 G C -0.149 174.095 174.900 -1.094 0.000 1.488 71 G CA -0.711 43.817 45.100 -0.955 0.000 1.139 71 G HN 0.683 nan 8.290 nan 0.000 0.552 72 K N 1.447 121.253 120.400 -0.989 0.000 2.160 72 K HA -0.137 4.184 4.320 0.003 0.000 0.206 72 K C 2.486 178.956 176.600 -0.216 0.000 1.047 72 K CA 2.573 58.603 56.287 -0.428 0.000 0.930 72 K CB -0.206 32.237 32.500 -0.096 0.000 0.720 72 K HN 0.568 nan 8.250 nan 0.000 0.450 73 T N -4.204 110.220 114.554 -0.217 0.000 3.055 73 T HA 0.136 4.487 4.350 0.003 0.000 0.265 73 T C 1.538 176.151 174.700 -0.144 0.000 1.111 73 T CA 0.900 62.927 62.100 -0.122 0.000 1.118 73 T CB -0.213 68.622 68.868 -0.056 0.000 0.909 73 T HN 0.359 nan 8.240 nan 0.000 0.501 74 G N 1.164 109.832 108.800 -0.219 0.000 2.199 74 G HA2 -0.165 3.796 3.960 0.003 0.000 0.254 74 G HA3 -0.165 3.796 3.960 0.003 0.000 0.254 74 G C -0.031 174.713 174.900 -0.260 0.000 0.982 74 G CA 0.090 45.074 45.100 -0.195 0.000 0.632 74 G HN 0.576 nan 8.290 nan 0.000 0.529 75 I N 2.024 122.424 120.570 -0.283 0.000 2.362 75 I HA 0.428 4.599 4.170 0.003 0.000 0.289 75 I C 0.141 176.030 176.117 -0.381 0.000 0.994 75 I CA -1.453 59.630 61.300 -0.362 0.000 1.158 75 I CB 1.341 39.113 38.000 -0.380 0.000 1.315 75 I HN -0.110 nan 8.210 nan 0.000 0.451 76 I N 4.862 125.052 120.570 -0.633 0.000 2.352 76 I HA 0.142 4.314 4.170 0.003 0.000 0.290 76 I C 0.221 176.067 176.117 -0.451 0.000 1.036 76 I CA -0.174 60.752 61.300 -0.624 0.000 1.336 76 I CB 0.675 38.019 38.000 -1.094 0.000 1.407 76 I HN 0.481 nan 8.210 nan 0.000 0.497 77 D N 6.004 126.286 120.400 -0.198 0.000 2.373 77 D HA 0.181 4.823 4.640 0.003 0.000 0.227 77 D C 0.138 176.479 176.300 0.069 0.000 1.091 77 D CA -0.204 53.746 54.000 -0.083 0.000 0.840 77 D CB 0.648 41.418 40.800 -0.050 0.000 1.060 77 D HN 0.227 nan 8.370 nan 0.000 0.502 78 Y N 2.775 122.959 120.300 -0.194 0.000 2.466 78 Y HA 0.343 4.895 4.550 0.003 0.000 0.272 78 Y C 1.548 177.343 175.900 -0.174 0.000 1.169 78 Y CA 0.072 58.045 58.100 -0.212 0.000 1.285 78 Y CB -0.221 38.010 38.460 -0.381 0.000 1.078 78 Y HN 0.643 nan 8.280 nan 0.000 0.523 79 G N 0.695 109.500 108.800 0.008 0.000 2.795 79 G HA2 -0.255 3.707 3.960 0.003 0.000 0.664 79 G HA3 -0.255 3.707 3.960 0.003 0.000 0.664 79 G C -0.484 174.406 174.900 -0.016 0.000 1.381 79 G CA -0.698 44.390 45.100 -0.020 0.000 0.853 79 G HN 0.131 nan 8.290 nan 0.000 0.545 80 I N 1.726 122.292 120.570 -0.007 0.000 2.505 80 I HA 0.162 4.334 4.170 0.003 0.000 0.287 80 I C 1.054 177.196 176.117 0.042 0.000 1.104 80 I CA -0.427 60.885 61.300 0.020 0.000 1.387 80 I CB 0.445 38.446 38.000 0.001 0.000 1.404 80 I HN 0.271 nan 8.210 nan 0.000 0.528 81 R N 5.786 126.348 120.500 0.104 0.000 2.340 81 R HA 0.116 4.457 4.340 0.003 0.000 0.300 81 R C 0.796 177.180 176.300 0.140 0.000 1.069 81 R CA -0.592 55.595 56.100 0.146 0.000 0.984 81 R CB 0.684 31.143 30.300 0.265 0.000 1.003 81 R HN 0.587 nan 8.270 nan 0.000 0.459 82 L N 2.213 123.498 121.223 0.104 0.000 2.056 82 L HA -0.086 4.255 4.340 0.003 0.000 0.207 82 L C 0.559 177.495 176.870 0.110 0.000 1.078 82 L CA 1.684 56.572 54.840 0.080 0.000 0.749 82 L CB -0.236 41.857 42.059 0.056 0.000 0.901 82 L HN 0.524 nan 8.230 nan 0.000 0.433 83 N N 0.041 118.838 118.700 0.162 0.000 2.500 83 N HA 0.072 4.814 4.740 0.003 0.000 0.236 83 N C 0.358 176.055 175.510 0.311 0.000 1.022 83 N CA -0.152 53.006 53.050 0.181 0.000 0.935 83 N CB 0.485 39.063 38.487 0.152 0.000 1.147 83 N HN 0.051 nan 8.380 nan 0.000 0.512 84 R N 1.603 122.231 120.500 0.214 0.000 2.323 84 R HA 0.110 4.452 4.340 0.003 0.000 0.198 84 R C 0.590 177.000 176.300 0.184 0.000 0.988 84 R CA 0.228 56.425 56.100 0.162 0.000 1.041 84 R CB -0.352 29.932 30.300 -0.028 0.000 0.926 84 R HN 0.430 nan 8.270 nan 0.000 0.476 85 S N 0.561 116.383 115.700 0.203 0.000 2.593 85 S HA 0.050 4.521 4.470 0.003 0.000 0.217 85 S C 0.337 175.074 174.600 0.227 0.000 0.966 85 S CA -0.062 58.239 58.200 0.170 0.000 0.914 85 S CB 0.262 63.520 63.200 0.096 0.000 0.776 85 S HN 0.325 nan 8.310 nan 0.000 0.523 86 E N 1.946 122.364 120.200 0.364 0.000 2.442 86 E HA 0.037 4.388 4.350 0.003 0.000 0.262 86 E C 0.001 176.747 176.600 0.243 0.000 1.004 86 E CA 0.485 57.021 56.400 0.227 0.000 0.928 86 E CB 0.427 30.316 29.700 0.316 0.000 0.937 86 E HN 0.232 nan 8.360 nan 0.000 0.446 87 R N 3.107 123.485 120.500 -0.205 0.000 2.265 87 R HA 0.336 4.678 4.340 0.003 0.000 0.328 87 R C -0.892 175.167 176.300 -0.402 0.000 0.969 87 R CA -0.328 55.727 56.100 -0.075 0.000 0.832 87 R CB 0.855 31.136 30.300 -0.031 0.000 1.139 87 R HN 0.501 nan 8.270 nan 0.000 0.457 88 W N 0.532 121.923 121.300 0.152 0.000 3.429 88 W HA 0.294 4.956 4.660 0.004 0.000 0.355 88 W C 0.106 176.765 176.519 0.233 0.000 1.131 88 W CA -0.680 56.635 57.345 -0.050 0.000 1.031 88 W CB 0.700 29.862 29.460 -0.496 0.000 1.534 88 W HN 0.350 nan 8.180 nan 0.000 0.605 89 D N -0.163 120.574 120.400 0.561 0.000 2.453 89 D HA 0.619 5.261 4.640 0.003 0.000 0.282 89 D C -0.706 175.735 176.300 0.234 0.000 1.222 89 D CA -0.083 54.102 54.000 0.307 0.000 1.079 89 D CB 0.158 41.115 40.800 0.261 0.000 1.128 89 D HN 0.325 nan 8.370 nan 0.000 0.568 90 A N -0.647 122.153 122.820 -0.034 0.000 2.486 90 A HA 0.562 4.884 4.320 0.003 0.000 0.300 90 A C -1.814 175.580 177.584 -0.316 0.000 1.048 90 A CA -0.593 51.450 52.037 0.011 0.000 0.696 90 A CB 0.839 19.859 19.000 0.034 0.000 1.278 90 A HN 0.434 nan 8.150 nan 0.000 0.405 91 Y N 0.688 121.076 120.300 0.147 0.000 2.342 91 Y HA 0.439 4.991 4.550 0.003 0.000 0.338 91 Y C 0.284 176.159 175.900 -0.041 0.000 0.965 91 Y CA -0.268 57.885 58.100 0.088 0.000 1.159 91 Y CB 1.523 40.079 38.460 0.161 0.000 1.157 91 Y HN 0.719 nan 8.280 nan 0.000 0.486 92 c N 3.345 121.812 118.600 -0.223 0.000 2.366 92 c HA 0.391 4.963 4.570 0.003 0.000 0.345 92 c C -0.601 173.352 174.090 -0.228 0.000 1.209 92 c CA -1.057 55.060 56.329 -0.354 0.000 2.050 92 c CB 0.231 42.236 42.510 -0.840 0.000 2.359 92 c HN 0.723 nan 8.230 nan 0.000 0.527 93 Y N 3.295 123.515 120.300 -0.133 0.000 2.326 93 Y HA 0.526 5.077 4.550 0.002 0.000 0.331 93 Y C -0.418 175.506 175.900 0.039 0.000 0.962 93 Y CA -0.599 57.480 58.100 -0.037 0.000 1.167 93 Y CB 0.585 39.048 38.460 0.006 0.000 1.148 93 Y HN 0.730 nan 8.280 nan 0.000 0.463 94 N N 8.561 126.964 118.700 -0.494 0.000 2.549 94 N HA 0.352 5.093 4.740 0.003 0.000 0.281 94 N C -2.564 172.554 175.510 -0.653 0.000 1.084 94 N CA -2.289 50.470 53.050 -0.485 0.000 0.862 94 N CB 2.242 40.708 38.487 -0.034 0.000 1.333 94 N HN 0.388 nan 8.380 nan 0.000 0.523 95 P HA 0.004 nan 4.420 nan 0.000 0.237 95 P C -0.515 176.482 177.300 -0.506 0.000 1.178 95 P CA 0.738 63.461 63.100 -0.629 0.000 0.766 95 P CB 0.229 31.619 31.700 -0.516 0.000 0.876 96 H N 0.000 118.996 119.070 -0.123 0.000 2.539 96 H HA 0.000 4.558 4.556 0.003 0.000 0.296 96 H CA 0.000 56.005 56.048 -0.072 0.000 1.023 96 H CB 0.000 29.724 29.762 -0.064 0.000 1.292 96 H HN 0.000 nan 8.280 nan 0.000 0.496