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 1i8p_1_B DATA FIRST_RESID 2 DATA SEQUENCE DAKAGEAVFK QCMTCHRADK NMVGPALAGV VGRKAGTAAG FTYSPLNHNS DATA SEQUENCE GEAGLVWTAD NIVPYLADPN AFLKKFLTEK GKADQAVGVT KMTFKLANEQ DATA SEQUENCE QRKDVVAYLA TLK 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.328 176.300 0.046 0.000 2.045 2 D CA 0.000 54.017 54.000 0.029 0.000 0.868 2 D CB 0.000 40.814 40.800 0.024 0.000 0.688 3 A N 3.670 126.522 122.820 0.053 0.000 1.978 3 A HA -0.172 4.148 4.320 0.000 0.000 0.220 3 A C 1.922 179.588 177.584 0.138 0.000 1.170 3 A CA 1.988 54.086 52.037 0.103 0.000 0.636 3 A CB -0.164 18.873 19.000 0.062 0.000 0.810 3 A HN 0.433 nan 8.150 nan 0.000 0.448 4 K N 0.243 120.690 120.400 0.079 0.000 2.026 4 K HA 0.025 4.345 4.320 0.000 0.000 0.208 4 K C 1.962 178.580 176.600 0.030 0.000 1.048 4 K CA 1.677 58.000 56.287 0.060 0.000 0.929 4 K CB -0.569 31.952 32.500 0.036 0.000 0.713 4 K HN 0.301 nan 8.250 nan 0.000 0.439 5 A N 0.057 122.892 122.820 0.025 0.000 1.969 5 A HA 0.011 4.332 4.320 0.000 0.000 0.218 5 A C 2.349 179.931 177.584 -0.002 0.000 1.169 5 A CA 1.634 53.676 52.037 0.010 0.000 0.635 5 A CB -1.215 17.793 19.000 0.014 0.000 0.810 5 A HN 0.496 nan 8.150 nan 0.000 0.445 6 G N -0.331 108.480 108.800 0.018 0.000 2.448 6 G HA2 -0.194 3.766 3.960 0.000 0.000 0.219 6 G HA3 -0.194 3.766 3.960 0.000 0.000 0.219 6 G C 1.300 176.094 174.900 -0.176 0.000 1.127 6 G CA 0.897 45.999 45.100 0.003 0.000 0.766 6 G HN 0.685 nan 8.290 nan 0.000 0.552 7 E N 0.537 120.581 120.200 -0.260 0.000 2.097 7 E HA -0.152 4.198 4.350 0.000 0.000 0.196 7 E C 2.888 179.360 176.600 -0.215 0.000 1.000 7 E CA 0.953 57.085 56.400 -0.446 0.000 0.804 7 E CB -0.181 29.401 29.700 -0.198 0.000 0.740 7 E HN 0.452 nan 8.360 nan 0.000 0.454 8 A N 0.822 123.578 122.820 -0.106 0.000 1.930 8 A HA -0.103 4.217 4.320 0.000 0.000 0.217 8 A C 2.473 180.027 177.584 -0.050 0.000 1.175 8 A CA 0.958 52.959 52.037 -0.060 0.000 0.627 8 A CB -0.394 18.586 19.000 -0.034 0.000 0.815 8 A HN 0.109 nan 8.150 nan 0.000 0.443 9 V N -1.441 118.451 119.914 -0.037 0.000 2.427 9 V HA -0.188 3.932 4.120 0.000 0.000 0.248 9 V C 2.223 178.303 176.094 -0.023 0.000 1.051 9 V CA 1.775 64.071 62.300 -0.006 0.000 1.048 9 V CB -0.963 30.878 31.823 0.031 0.000 0.666 9 V HN 0.590 nan 8.190 nan 0.000 0.456 10 F N 1.392 121.207 119.950 -0.225 0.000 2.250 10 F HA -0.183 4.345 4.527 0.000 0.000 0.301 10 F C 2.264 177.950 175.800 -0.190 0.000 1.077 10 F CA 1.523 59.371 58.000 -0.254 0.000 1.348 10 F CB -0.273 38.421 39.000 -0.510 0.000 1.040 10 F HN 0.083 nan 8.300 nan 0.000 0.509 11 K N -0.232 120.074 120.400 -0.157 0.000 2.113 11 K HA -0.271 4.049 4.320 0.000 0.000 0.208 11 K C 2.007 178.446 176.600 -0.267 0.000 1.047 11 K CA 2.049 58.226 56.287 -0.183 0.000 0.928 11 K CB -0.372 32.068 32.500 -0.100 0.000 0.716 11 K HN 0.456 nan 8.250 nan 0.000 0.446 12 Q N 0.110 119.751 119.800 -0.264 0.000 2.079 12 Q HA -0.141 4.199 4.340 0.000 0.000 0.200 12 Q C 2.421 178.111 176.000 -0.516 0.000 0.974 12 Q CA 1.568 57.169 55.803 -0.338 0.000 0.840 12 Q CB -0.254 28.316 28.738 -0.281 0.000 0.898 12 Q HN 0.413 nan 8.270 nan 0.000 0.430 13 C N 0.566 119.516 119.300 -0.583 0.000 2.411 13 C HA -0.101 4.359 4.460 0.000 0.000 0.279 13 C C 2.418 177.080 174.990 -0.548 0.000 1.288 13 C CA 0.536 59.191 59.018 -0.604 0.000 1.764 13 C CB -0.848 26.447 27.740 -0.742 0.000 1.974 13 C HN 0.523 nan 8.230 nan 0.000 0.498 14 M N 0.973 120.188 119.600 -0.642 0.000 2.549 14 M HA -0.108 4.372 4.480 0.000 0.000 0.260 14 M C 1.953 178.108 176.300 -0.243 0.000 1.076 14 M CA 1.088 56.151 55.300 -0.396 0.000 1.090 14 M CB -0.739 31.687 32.600 -0.290 0.000 1.418 14 M HN 0.460 nan 8.290 nan 0.000 0.486 15 T N -0.467 113.928 114.554 -0.265 0.000 2.803 15 T HA -0.149 4.201 4.350 0.000 0.000 0.269 15 T C 1.542 176.129 174.700 -0.189 0.000 1.052 15 T CA 1.197 63.175 62.100 -0.204 0.000 1.136 15 T CB -0.192 68.542 68.868 -0.224 0.000 0.864 15 T HN 0.544 nan 8.240 nan 0.000 0.467 16 C N -0.608 118.550 119.300 -0.235 0.000 3.757 16 C HA 0.331 4.791 4.460 0.000 0.000 0.358 16 C C 0.456 175.261 174.990 -0.309 0.000 1.484 16 C CA -0.759 58.097 59.018 -0.271 0.000 1.862 16 C CB -0.120 27.408 27.740 -0.354 0.000 2.654 16 C HN 0.498 nan 8.230 nan 0.000 0.699 17 H N 0.912 119.871 119.070 -0.184 0.000 2.690 17 H HA 0.566 5.122 4.556 -0.000 0.000 0.368 17 H C -0.463 174.824 175.328 -0.069 0.000 1.150 17 H CA -0.260 55.709 56.048 -0.131 0.000 1.174 17 H CB 1.554 31.234 29.762 -0.138 0.000 1.684 17 H HN 0.077 nan 8.280 nan 0.000 0.538 18 R N 0.193 120.785 120.500 0.153 0.000 2.902 18 R HA 0.509 4.849 4.340 0.000 0.000 0.258 18 R C 0.754 177.167 176.300 0.187 0.000 1.071 18 R CA -0.540 55.655 56.100 0.159 0.000 1.024 18 R CB 1.420 31.777 30.300 0.095 0.000 1.184 18 R HN 0.693 nan 8.270 nan 0.000 0.492 19 A N 0.450 123.373 122.820 0.171 0.000 1.855 19 A HA -0.110 4.210 4.320 0.000 0.000 0.215 19 A C 0.634 178.253 177.584 0.058 0.000 1.191 19 A CA 1.552 53.647 52.037 0.096 0.000 0.613 19 A CB -0.066 18.961 19.000 0.045 0.000 0.829 19 A HN 0.624 nan 8.150 nan 0.000 0.442 20 D N -0.739 119.695 120.400 0.057 0.000 2.433 20 D HA 0.224 4.864 4.640 0.000 0.000 0.211 20 D C -0.260 176.069 176.300 0.049 0.000 1.114 20 D CA 0.345 54.370 54.000 0.042 0.000 0.837 20 D CB 0.508 41.326 40.800 0.030 0.000 0.984 20 D HN 0.465 nan 8.370 nan 0.000 0.505 21 K N 0.139 120.574 120.400 0.059 0.000 2.536 21 K HA 0.349 4.669 4.320 0.000 0.000 0.269 21 K C -0.606 176.036 176.600 0.069 0.000 0.965 21 K CA -0.842 55.481 56.287 0.059 0.000 0.860 21 K CB 1.762 34.292 32.500 0.050 0.000 1.423 21 K HN -0.275 nan 8.250 nan 0.000 0.438 22 N N 1.292 120.043 118.700 0.085 0.000 2.483 22 N HA 0.317 5.057 4.740 0.000 0.000 0.269 22 N C -0.342 175.222 175.510 0.090 0.000 1.209 22 N CA -0.028 53.092 53.050 0.116 0.000 0.969 22 N CB 0.986 39.605 38.487 0.219 0.000 1.173 22 N HN 0.565 nan 8.380 nan 0.000 0.475 23 M N -0.039 119.613 119.600 0.086 0.000 2.133 23 M HA 0.144 4.624 4.480 0.000 0.000 0.539 23 M C 0.495 176.839 176.300 0.074 0.000 2.182 23 M CA -0.251 55.076 55.300 0.045 0.000 0.670 23 M CB -0.051 32.547 32.600 -0.005 0.000 4.076 23 M HN 0.117 nan 8.290 nan 0.000 0.650 24 V N 1.132 121.042 119.914 -0.006 0.000 2.332 24 V HA -0.036 4.084 4.120 0.000 0.000 0.248 24 V C 1.275 177.401 176.094 0.053 0.000 1.055 24 V CA 2.002 64.304 62.300 0.003 0.000 1.038 24 V CB -0.862 30.918 31.823 -0.073 0.000 0.651 24 V HN 0.749 nan 8.190 nan 0.000 0.450 25 G N -0.533 108.126 108.800 -0.235 0.000 2.537 25 G HA2 0.581 4.541 3.960 0.000 0.000 0.323 25 G HA3 0.581 4.541 3.960 0.000 0.000 0.323 25 G C -2.904 171.618 174.900 -0.629 0.000 1.207 25 G CA -1.292 43.460 45.100 -0.580 0.000 0.976 25 G HN 0.149 nan 8.290 nan 0.000 0.487 26 P HA 0.291 nan 4.420 nan 0.000 0.272 26 P C 0.101 177.357 177.300 -0.074 0.000 1.230 26 P CA -0.034 62.654 63.100 -0.686 0.000 0.788 26 P CB 0.890 32.166 31.700 -0.707 0.000 0.949 27 A N 2.614 125.430 122.820 -0.006 0.000 2.565 27 A HA 0.057 4.377 4.320 0.000 0.000 0.237 27 A C 1.236 178.837 177.584 0.029 0.000 1.053 27 A CA 0.226 52.294 52.037 0.053 0.000 0.755 27 A CB -0.773 18.262 19.000 0.059 0.000 0.980 27 A HN 0.614 nan 8.150 nan 0.000 0.506 28 L N 1.623 122.859 121.223 0.022 0.000 2.664 28 L HA 0.187 4.527 4.340 0.000 0.000 0.233 28 L C 1.501 178.345 176.870 -0.044 0.000 1.113 28 L CA 0.231 55.045 54.840 -0.044 0.000 0.896 28 L CB -0.261 41.749 42.059 -0.082 0.000 1.163 28 L HN 0.799 nan 8.230 nan 0.000 0.497 29 A N 0.470 123.275 122.820 -0.024 0.000 2.546 29 A HA 0.379 4.700 4.320 0.000 0.000 0.243 29 A C 1.437 179.001 177.584 -0.033 0.000 1.063 29 A CA 0.816 52.824 52.037 -0.049 0.000 0.757 29 A CB -0.301 18.678 19.000 -0.035 0.000 0.991 29 A HN 0.587 nan 8.150 nan 0.000 0.503 30 G N 1.151 109.920 108.800 -0.050 0.000 2.148 30 G HA2 -0.229 3.731 3.960 0.000 0.000 0.254 30 G HA3 -0.229 3.731 3.960 0.000 0.000 0.254 30 G C 0.967 175.862 174.900 -0.008 0.000 0.981 30 G CA 0.778 45.862 45.100 -0.026 0.000 0.670 30 G HN 1.732 nan 8.290 nan 0.000 0.528 31 V N 0.089 119.987 119.914 -0.026 0.000 2.515 31 V HA 0.065 4.186 4.120 0.000 0.000 0.250 31 V C 1.773 177.885 176.094 0.030 0.000 1.058 31 V CA 1.777 64.073 62.300 -0.007 0.000 1.064 31 V CB 0.029 31.785 31.823 -0.112 0.000 0.675 31 V HN 0.437 nan 8.190 nan 0.000 0.461 32 V N 2.172 122.082 119.914 -0.007 0.000 2.403 32 V HA 0.536 4.656 4.120 0.000 0.000 0.265 32 V C 1.295 177.407 176.094 0.029 0.000 1.034 32 V CA 1.021 63.332 62.300 0.019 0.000 1.036 32 V CB -0.383 31.430 31.823 -0.016 0.000 1.032 32 V HN 0.718 nan 8.190 nan 0.000 0.478 33 G N 4.528 113.361 108.800 0.055 0.000 2.184 33 G HA2 -0.193 3.767 3.960 0.000 0.000 0.206 33 G HA3 -0.193 3.767 3.960 0.000 0.000 0.206 33 G C 0.211 175.127 174.900 0.026 0.000 0.995 33 G CA -0.010 45.106 45.100 0.027 0.000 0.651 33 G HN 0.662 nan 8.290 nan 0.000 0.511 34 R N 0.955 121.495 120.500 0.065 0.000 2.407 34 R HA 0.560 4.900 4.340 0.000 0.000 0.303 34 R C 0.677 176.977 176.300 -0.002 0.000 0.981 34 R CA -0.683 55.449 56.100 0.053 0.000 0.905 34 R CB 0.603 30.965 30.300 0.103 0.000 1.099 34 R HN 0.177 nan 8.270 nan 0.000 0.459 35 K N 2.989 123.349 120.400 -0.067 0.000 2.511 35 K HA 0.017 4.337 4.320 0.000 0.000 0.280 35 K C -0.580 175.896 176.600 -0.206 0.000 1.008 35 K CA 0.155 56.339 56.287 -0.171 0.000 1.050 35 K CB 0.544 32.967 32.500 -0.127 0.000 0.889 35 K HN 0.678 nan 8.250 nan 0.000 0.484 36 A N 3.330 125.896 122.820 -0.425 0.000 2.483 36 A HA 0.373 4.693 4.320 0.000 0.000 0.238 36 A C 1.100 178.487 177.584 -0.328 0.000 1.070 36 A CA 0.472 52.307 52.037 -0.336 0.000 0.770 36 A CB -0.294 18.365 19.000 -0.568 0.000 1.008 36 A HN 1.246 nan 8.150 nan 0.000 0.497 37 G N 0.948 109.412 108.800 -0.559 0.000 2.160 37 G HA2 -0.150 3.810 3.960 0.000 0.000 0.244 37 G HA3 -0.150 3.810 3.960 0.000 0.000 0.244 37 G C 0.497 174.977 174.900 -0.699 0.000 1.022 37 G CA 1.276 45.575 45.100 -1.336 0.000 0.741 37 G HN 2.220 nan 8.290 nan 0.000 0.508 38 T N -3.626 110.792 114.554 -0.226 0.000 3.209 38 T HA 0.690 5.040 4.350 0.000 0.000 0.295 38 T C 0.979 175.826 174.700 0.246 0.000 0.977 38 T CA 1.130 63.277 62.100 0.078 0.000 0.922 38 T CB 0.727 69.609 68.868 0.024 0.000 1.152 38 T HN 1.707 nan 8.240 nan 0.000 0.527 39 A N 1.594 124.668 122.820 0.423 0.000 2.520 39 A HA 0.693 5.013 4.320 0.000 0.000 0.245 39 A C 0.972 178.738 177.584 0.303 0.000 1.072 39 A CA -0.098 52.129 52.037 0.317 0.000 0.761 39 A CB -0.474 18.691 19.000 0.274 0.000 1.004 39 A HN 0.976 nan 8.150 nan 0.000 0.499 40 A N 2.002 124.938 122.820 0.193 0.000 2.511 40 A HA 0.498 4.819 4.320 0.000 0.000 0.242 40 A C 1.673 179.358 177.584 0.168 0.000 1.069 40 A CA 0.687 52.822 52.037 0.164 0.000 0.763 40 A CB -0.534 18.531 19.000 0.108 0.000 1.001 40 A HN 2.753 nan 8.150 nan 0.000 0.498 41 G N 0.483 109.372 108.800 0.147 0.000 2.205 41 G HA2 -0.258 3.702 3.960 0.000 0.000 0.261 41 G HA3 -0.258 3.702 3.960 0.000 0.000 0.261 41 G C 0.078 175.039 174.900 0.103 0.000 0.980 41 G CA 0.595 45.759 45.100 0.106 0.000 0.632 41 G HN 1.296 nan 8.290 nan 0.000 0.533 42 F N 2.362 122.325 119.950 0.022 0.000 2.404 42 F HA 0.643 5.170 4.527 -0.000 0.000 0.339 42 F C 0.504 176.236 175.800 -0.113 0.000 1.105 42 F CA -0.225 57.702 58.000 -0.121 0.000 1.087 42 F CB 1.697 40.511 39.000 -0.310 0.000 1.143 42 F HN -0.055 nan 8.300 nan 0.000 0.491 43 T N 6.281 120.311 114.554 -0.874 0.000 2.762 43 T HA 0.264 4.614 4.350 0.000 0.000 0.303 43 T C -0.794 173.646 174.700 -0.433 0.000 0.977 43 T CA 0.069 61.899 62.100 -0.450 0.000 0.961 43 T CB -0.352 68.288 68.868 -0.382 0.000 0.944 43 T HN 0.351 nan 8.240 nan 0.000 0.481 44 Y N 1.701 122.049 120.300 0.080 0.000 2.354 44 Y HA 0.396 4.946 4.550 -0.000 0.000 0.322 44 Y C 1.447 177.445 175.900 0.163 0.000 1.253 44 Y CA -0.798 57.466 58.100 0.274 0.000 1.272 44 Y CB 0.817 39.491 38.460 0.358 0.000 1.255 44 Y HN 0.635 nan 8.280 nan 0.000 0.500 45 S N 1.235 117.161 115.700 0.377 0.000 2.580 45 S HA 0.071 4.541 4.470 0.000 0.000 0.266 45 S C -2.030 172.724 174.600 0.257 0.000 1.354 45 S CA -0.950 57.401 58.200 0.251 0.000 1.008 45 S CB 0.845 64.192 63.200 0.245 0.000 0.898 45 S HN 0.459 nan 8.310 nan 0.000 0.555 46 P HA -0.070 nan 4.420 nan 0.000 0.216 46 P C 1.625 179.053 177.300 0.214 0.000 1.150 46 P CA 0.454 63.664 63.100 0.183 0.000 0.837 46 P CB -0.046 31.726 31.700 0.120 0.000 0.786 47 L N -0.130 121.212 121.223 0.197 0.000 2.046 47 L HA -0.123 4.217 4.340 0.000 0.000 0.208 47 L C 2.064 179.061 176.870 0.212 0.000 1.077 47 L CA 1.898 56.854 54.840 0.193 0.000 0.747 47 L CB -1.318 40.858 42.059 0.195 0.000 0.896 47 L HN -0.059 nan 8.230 nan 0.000 0.432 48 N N -0.938 117.916 118.700 0.257 0.000 2.109 48 N HA -0.284 4.456 4.740 0.000 0.000 0.188 48 N C 2.108 177.693 175.510 0.125 0.000 1.034 48 N CA 1.837 55.029 53.050 0.237 0.000 0.846 48 N CB -0.260 38.450 38.487 0.373 0.000 1.010 48 N HN 0.660 nan 8.380 nan 0.000 0.425 49 H N 0.828 119.949 119.070 0.085 0.000 2.319 49 H HA -0.009 4.547 4.556 0.000 0.000 0.297 49 H C 1.554 176.889 175.328 0.012 0.000 1.097 49 H CA 2.349 58.402 56.048 0.009 0.000 1.285 49 H CB -0.160 29.648 29.762 0.077 0.000 1.368 49 H HN 0.270 nan 8.280 nan 0.000 0.495 50 N N -0.085 118.659 118.700 0.073 0.000 2.244 50 N HA -0.109 4.631 4.740 0.000 0.000 0.183 50 N C 2.015 177.528 175.510 0.005 0.000 1.016 50 N CA 1.195 54.254 53.050 0.016 0.000 0.866 50 N CB -0.301 38.252 38.487 0.111 0.000 0.980 50 N HN 0.328 nan 8.380 nan 0.000 0.430 51 S N 0.256 115.983 115.700 0.045 0.000 2.368 51 S HA -0.073 4.397 4.470 0.000 0.000 0.225 51 S C 2.077 176.632 174.600 -0.074 0.000 1.030 51 S CA 1.313 59.560 58.200 0.078 0.000 0.999 51 S CB -0.680 62.515 63.200 -0.008 0.000 0.844 51 S HN 0.546 nan 8.310 nan 0.000 0.459 52 G N 1.796 110.463 108.800 -0.222 0.000 2.418 52 G HA2 -0.184 3.776 3.960 0.000 0.000 0.217 52 G HA3 -0.184 3.776 3.960 0.000 0.000 0.217 52 G C 1.285 176.065 174.900 -0.200 0.000 1.158 52 G CA 0.589 45.520 45.100 -0.282 0.000 0.771 52 G HN 0.372 nan 8.290 nan 0.000 0.545 53 E N 0.921 120.977 120.200 -0.241 0.000 2.160 53 E HA -0.081 4.269 4.350 0.000 0.000 0.195 53 E C 2.665 179.223 176.600 -0.069 0.000 0.991 53 E CA 0.986 57.275 56.400 -0.184 0.000 0.810 53 E CB -0.358 29.206 29.700 -0.227 0.000 0.742 53 E HN 0.404 nan 8.360 nan 0.000 0.466 54 A N -0.288 122.531 122.820 -0.001 0.000 2.238 54 A HA 0.299 4.619 4.320 0.000 0.000 0.208 54 A C 1.631 179.287 177.584 0.121 0.000 1.177 54 A CA 1.123 53.189 52.037 0.049 0.000 0.804 54 A CB -0.054 18.988 19.000 0.070 0.000 0.823 54 A HN 0.301 nan 8.150 nan 0.000 0.482 55 G N -1.731 107.121 108.800 0.086 0.000 2.231 55 G HA2 -0.130 3.830 3.960 0.000 0.000 0.206 55 G HA3 -0.130 3.830 3.960 0.000 0.000 0.206 55 G C 0.093 174.985 174.900 -0.014 0.000 0.996 55 G CA -0.083 45.055 45.100 0.062 0.000 0.645 55 G HN 0.809 nan 8.290 nan 0.000 0.498 56 L N 2.327 123.457 121.223 -0.155 0.000 2.660 56 L HA 0.505 4.845 4.340 0.000 0.000 0.272 56 L C 0.272 176.786 176.870 -0.594 0.000 1.194 56 L CA 0.285 54.704 54.840 -0.701 0.000 0.945 56 L CB 0.744 42.029 42.059 -1.290 0.000 1.212 56 L HN 0.134 nan 8.230 nan 0.000 0.490 57 V N 5.917 125.541 119.914 -0.483 0.000 2.495 57 V HA 0.307 4.427 4.120 0.000 0.000 0.298 57 V C -0.533 175.332 176.094 -0.383 0.000 1.031 57 V CA -0.712 61.361 62.300 -0.378 0.000 0.871 57 V CB 1.463 33.185 31.823 -0.168 0.000 0.988 57 V HN 0.753 nan 8.190 nan 0.000 0.432 58 W N 3.420 124.633 121.300 -0.146 0.000 2.304 58 W HA 0.498 5.158 4.660 0.000 0.000 0.313 58 W C 0.863 177.321 176.519 -0.102 0.000 1.323 58 W CA -0.142 57.109 57.345 -0.157 0.000 1.223 58 W CB 1.024 30.370 29.460 -0.190 0.000 1.237 58 W HN 0.693 nan 8.180 nan 0.000 0.535 59 T N -0.685 113.979 114.554 0.182 0.000 2.910 59 T HA 0.625 4.975 4.350 0.000 0.000 0.287 59 T C 0.908 175.658 174.700 0.084 0.000 1.050 59 T CA -0.352 61.806 62.100 0.098 0.000 1.011 59 T CB 1.568 70.477 68.868 0.068 0.000 1.195 59 T HN 0.427 nan 8.240 nan 0.000 0.540 60 A N 0.455 123.305 122.820 0.049 0.000 1.972 60 A HA -0.049 4.271 4.320 0.000 0.000 0.219 60 A C 1.858 179.472 177.584 0.050 0.000 1.169 60 A CA 1.736 53.794 52.037 0.035 0.000 0.635 60 A CB -1.006 18.006 19.000 0.020 0.000 0.810 60 A HN 0.886 nan 8.150 nan 0.000 0.446 61 D N 0.281 120.720 120.400 0.064 0.000 2.103 61 D HA -0.139 4.501 4.640 0.000 0.000 0.199 61 D C 1.626 177.993 176.300 0.112 0.000 0.978 61 D CA 1.627 55.675 54.000 0.080 0.000 0.829 61 D CB -0.485 40.364 40.800 0.080 0.000 0.981 61 D HN 0.700 nan 8.370 nan 0.000 0.464 62 N N 1.055 119.840 118.700 0.142 0.000 2.416 62 N HA -0.056 4.684 4.740 0.000 0.000 0.177 62 N C 1.779 177.331 175.510 0.070 0.000 1.036 62 N CA 0.315 53.484 53.050 0.199 0.000 0.901 62 N CB -0.755 37.919 38.487 0.312 0.000 0.976 62 N HN 0.212 nan 8.380 nan 0.000 0.444 63 I N 0.162 120.774 120.570 0.069 0.000 2.394 63 I HA -0.175 3.995 4.170 0.000 0.000 0.251 63 I C 1.880 177.991 176.117 -0.010 0.000 1.136 63 I CA 0.460 61.732 61.300 -0.046 0.000 1.425 63 I CB -0.150 37.780 38.000 -0.117 0.000 1.079 63 I HN -0.042 nan 8.210 nan 0.000 0.425 64 V N 2.087 122.014 119.914 0.022 0.000 2.233 64 V HA -0.187 3.933 4.120 0.000 0.000 0.247 64 V C -0.070 176.042 176.094 0.030 0.000 1.050 64 V CA 2.346 64.663 62.300 0.030 0.000 1.010 64 V CB -2.135 29.715 31.823 0.044 0.000 0.637 64 V HN 0.359 nan 8.190 nan 0.000 0.444 65 P HA -0.206 nan 4.420 nan 0.000 0.217 65 P C 1.630 178.968 177.300 0.062 0.000 1.151 65 P CA 1.616 64.788 63.100 0.120 0.000 0.828 65 P CB -0.214 31.650 31.700 0.273 0.000 0.788 66 Y N 1.572 121.663 120.300 -0.347 0.000 2.102 66 Y HA -0.223 4.327 4.550 0.000 0.000 0.280 66 Y C 2.291 178.084 175.900 -0.179 0.000 1.178 66 Y CA 1.617 59.421 58.100 -0.492 0.000 1.146 66 Y CB -1.303 36.688 38.460 -0.781 0.000 0.968 66 Y HN -0.230 nan 8.280 nan 0.000 0.504 67 L N -0.479 120.615 121.223 -0.214 0.000 2.275 67 L HA -0.166 4.174 4.340 0.000 0.000 0.215 67 L C 2.694 179.415 176.870 -0.249 0.000 1.119 67 L CA 0.843 55.527 54.840 -0.260 0.000 0.790 67 L CB -0.853 41.167 42.059 -0.064 0.000 0.919 67 L HN 0.369 nan 8.230 nan 0.000 0.443 68 A N -1.131 121.595 122.820 -0.157 0.000 1.930 68 A HA -0.150 4.170 4.320 0.000 0.000 0.217 68 A C 0.849 178.345 177.584 -0.146 0.000 1.175 68 A CA 1.362 53.323 52.037 -0.126 0.000 0.627 68 A CB -0.006 18.965 19.000 -0.048 0.000 0.815 68 A HN 0.372 nan 8.150 nan 0.000 0.443 69 D N -2.778 117.539 120.400 -0.138 0.000 2.351 69 D HA 0.261 4.901 4.640 0.000 0.000 0.235 69 D C -2.533 173.703 176.300 -0.107 0.000 1.331 69 D CA -1.274 52.660 54.000 -0.109 0.000 0.959 69 D CB 1.112 41.901 40.800 -0.017 0.000 1.432 69 D HN -0.124 nan 8.370 nan 0.000 0.544 70 P HA -0.130 nan 4.420 nan 0.000 0.214 70 P C 1.288 178.682 177.300 0.157 0.000 1.163 70 P CA 1.013 63.931 63.100 -0.305 0.000 0.889 70 P CB 0.424 31.895 31.700 -0.383 0.000 0.790 71 N N -0.698 118.072 118.700 0.117 0.000 2.084 71 N HA -0.131 4.609 4.740 0.000 0.000 0.190 71 N C 1.755 177.371 175.510 0.176 0.000 1.030 71 N CA 1.702 54.848 53.050 0.159 0.000 0.849 71 N CB -1.001 37.547 38.487 0.102 0.000 1.012 71 N HN 0.050 nan 8.380 nan 0.000 0.423 72 A N 0.573 123.479 122.820 0.144 0.000 1.902 72 A HA -0.132 4.188 4.320 0.000 0.000 0.217 72 A C 2.140 179.840 177.584 0.194 0.000 1.181 72 A CA 0.958 53.075 52.037 0.135 0.000 0.623 72 A CB -0.941 18.118 19.000 0.099 0.000 0.818 72 A HN 0.315 nan 8.150 nan 0.000 0.443 73 F N 0.483 120.520 119.950 0.144 0.000 2.075 73 F HA -0.140 4.387 4.527 -0.000 0.000 0.297 73 F C 1.933 177.885 175.800 0.254 0.000 1.113 73 F CA 1.889 60.020 58.000 0.219 0.000 1.218 73 F CB -0.212 38.989 39.000 0.334 0.000 0.984 73 F HN 0.138 nan 8.300 nan 0.000 0.472 74 L N 0.091 121.609 121.223 0.491 0.000 2.093 74 L HA -0.202 4.138 4.340 0.000 0.000 0.208 74 L C 2.390 179.374 176.870 0.189 0.000 1.085 74 L CA 1.434 56.481 54.840 0.344 0.000 0.755 74 L CB -0.640 41.662 42.059 0.405 0.000 0.904 74 L HN 0.088 nan 8.230 nan 0.000 0.435 75 K N 0.152 120.645 120.400 0.155 0.000 2.057 75 K HA -0.213 4.107 4.320 0.000 0.000 0.206 75 K C 2.161 178.782 176.600 0.036 0.000 1.050 75 K CA 1.236 57.577 56.287 0.091 0.000 0.935 75 K CB -0.098 32.452 32.500 0.083 0.000 0.715 75 K HN 0.176 nan 8.250 nan 0.000 0.439 76 K N 0.707 121.112 120.400 0.009 0.000 2.097 76 K HA -0.155 4.165 4.320 0.000 0.000 0.205 76 K C 2.040 178.590 176.600 -0.083 0.000 1.050 76 K CA 1.017 57.279 56.287 -0.042 0.000 0.938 76 K CB -0.161 32.312 32.500 -0.045 0.000 0.718 76 K HN 0.024 nan 8.250 nan 0.000 0.442 77 F N 1.871 121.654 119.950 -0.279 0.000 2.069 77 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 77 F C 1.763 177.471 175.800 -0.154 0.000 1.113 77 F CA 1.563 59.392 58.000 -0.285 0.000 1.214 77 F CB -0.244 38.527 39.000 -0.382 0.000 0.978 77 F HN -0.030 nan 8.300 nan 0.000 0.474 78 L N -0.637 120.546 121.223 -0.066 0.000 2.093 78 L HA -0.201 4.139 4.340 0.000 0.000 0.208 78 L C 2.357 179.126 176.870 -0.168 0.000 1.085 78 L CA 1.650 56.409 54.840 -0.136 0.000 0.755 78 L CB -0.957 41.119 42.059 0.027 0.000 0.904 78 L HN 0.163 nan 8.230 nan 0.000 0.435 79 T N -0.712 113.774 114.554 -0.112 0.000 2.684 79 T HA -0.221 4.129 4.350 0.000 0.000 0.267 79 T C 1.691 176.306 174.700 -0.142 0.000 1.036 79 T CA 1.452 63.493 62.100 -0.099 0.000 1.148 79 T CB -0.174 68.660 68.868 -0.058 0.000 0.863 79 T HN 0.383 nan 8.240 nan 0.000 0.436 80 E N 0.440 120.523 120.200 -0.195 0.000 2.204 80 E HA -0.079 4.271 4.350 0.000 0.000 0.195 80 E C 1.835 178.283 176.600 -0.252 0.000 0.990 80 E CA 0.648 56.924 56.400 -0.207 0.000 0.821 80 E CB 0.091 29.657 29.700 -0.224 0.000 0.750 80 E HN 0.158 nan 8.360 nan 0.000 0.477 81 K N -0.470 119.717 120.400 -0.355 0.000 2.444 81 K HA 0.073 4.393 4.320 0.000 0.000 0.193 81 K C 0.887 177.370 176.600 -0.195 0.000 1.024 81 K CA 0.651 56.741 56.287 -0.329 0.000 1.077 81 K CB 0.704 32.911 32.500 -0.489 0.000 0.833 81 K HN 0.260 nan 8.250 nan 0.000 0.517 82 G N 1.813 110.522 108.800 -0.151 0.000 2.137 82 G HA2 -0.287 3.673 3.960 0.000 0.000 0.237 82 G HA3 -0.287 3.673 3.960 0.000 0.000 0.237 82 G C 0.170 175.021 174.900 -0.081 0.000 1.002 82 G CA 0.180 45.222 45.100 -0.097 0.000 0.702 82 G HN 0.360 nan 8.290 nan 0.000 0.515 83 K N -0.198 120.147 120.400 -0.092 0.000 3.045 83 K HA 0.613 4.933 4.320 0.000 0.000 0.211 83 K C 1.907 178.485 176.600 -0.037 0.000 1.141 83 K CA 0.232 56.484 56.287 -0.058 0.000 1.036 83 K CB 0.607 33.070 32.500 -0.061 0.000 0.851 83 K HN 0.348 nan 8.250 nan 0.000 0.462 84 A N 1.965 124.763 122.820 -0.036 0.000 1.948 84 A HA -0.240 4.080 4.320 0.000 0.000 0.220 84 A C 1.837 179.421 177.584 0.001 0.000 1.177 84 A CA 2.126 54.152 52.037 -0.018 0.000 0.636 84 A CB -0.299 18.689 19.000 -0.020 0.000 0.815 84 A HN 0.594 nan 8.150 nan 0.000 0.449 85 D N -0.408 119.992 120.400 0.000 0.000 2.263 85 D HA -0.204 4.436 4.640 0.000 0.000 0.208 85 D C 1.497 177.811 176.300 0.023 0.000 0.971 85 D CA 1.243 55.249 54.000 0.011 0.000 0.867 85 D CB -0.564 40.241 40.800 0.007 0.000 0.929 85 D HN 0.658 nan 8.370 nan 0.000 0.492 86 Q N -0.062 119.753 119.800 0.025 0.000 2.451 86 Q HA 0.192 4.532 4.340 0.000 0.000 0.206 86 Q C 0.880 176.917 176.000 0.062 0.000 0.947 86 Q CA 0.493 56.324 55.803 0.047 0.000 0.937 86 Q CB 0.401 29.168 28.738 0.048 0.000 1.025 86 Q HN 0.318 nan 8.270 nan 0.000 0.511 87 A N 1.520 124.371 122.820 0.052 0.000 3.197 87 A HA 0.357 4.677 4.320 0.000 0.000 0.263 87 A C 0.254 177.876 177.584 0.064 0.000 1.524 87 A CA -0.365 51.711 52.037 0.066 0.000 1.176 87 A CB -0.479 18.551 19.000 0.049 0.000 1.096 87 A HN 0.119 nan 8.150 nan 0.000 0.655 88 V N -3.027 116.927 119.914 0.067 0.000 2.919 88 V HA 0.988 5.108 4.120 0.000 0.000 0.316 88 V C 0.648 176.785 176.094 0.072 0.000 1.077 88 V CA -0.170 62.166 62.300 0.060 0.000 0.977 88 V CB 0.668 32.520 31.823 0.048 0.000 1.039 88 V HN 1.892 nan 8.190 nan 0.000 0.441 89 G N 1.164 110.003 108.800 0.065 0.000 2.593 89 G HA2 0.241 4.201 3.960 0.000 0.000 0.237 89 G HA3 0.241 4.201 3.960 0.000 0.000 0.237 89 G C -0.300 174.652 174.900 0.088 0.000 1.312 89 G CA 0.567 45.710 45.100 0.072 0.000 0.896 89 G HN 2.439 nan 8.290 nan 0.000 0.574 90 V N -4.418 115.556 119.914 0.100 0.000 3.232 90 V HA 0.884 5.004 4.120 0.000 0.000 0.303 90 V C 0.346 176.528 176.094 0.146 0.000 1.311 90 V CA 0.311 62.680 62.300 0.116 0.000 1.061 90 V CB 1.225 33.103 31.823 0.091 0.000 1.085 90 V HN 2.166 nan 8.190 nan 0.000 0.447 91 T N 0.141 114.799 114.554 0.174 0.000 2.899 91 T HA 0.305 4.655 4.350 0.000 0.000 0.295 91 T C 0.920 175.729 174.700 0.181 0.000 1.033 91 T CA 0.206 62.437 62.100 0.219 0.000 1.084 91 T CB 0.853 69.893 68.868 0.287 0.000 0.979 91 T HN 0.869 nan 8.240 nan 0.000 0.532 92 K N 2.477 122.997 120.400 0.200 0.000 2.283 92 K HA 0.044 4.364 4.320 0.000 0.000 0.202 92 K C 1.050 177.732 176.600 0.136 0.000 1.048 92 K CA 0.553 56.934 56.287 0.157 0.000 0.948 92 K CB -0.096 32.512 32.500 0.180 0.000 0.742 92 K HN 0.587 nan 8.250 nan 0.000 0.458 93 M N 2.511 122.211 119.600 0.167 0.000 2.350 93 M HA -0.025 4.455 4.480 0.000 0.000 0.338 93 M C -0.511 175.863 176.300 0.123 0.000 1.559 93 M CA 0.547 55.934 55.300 0.145 0.000 1.217 93 M CB 0.380 33.103 32.600 0.206 0.000 1.808 93 M HN -0.049 nan 8.290 nan 0.000 0.458 94 T N 3.432 118.054 114.554 0.112 0.000 3.355 94 T HA 0.522 4.872 4.350 0.000 0.000 0.376 94 T C -0.793 174.014 174.700 0.179 0.000 1.683 94 T CA -0.527 61.635 62.100 0.103 0.000 1.269 94 T CB -0.446 68.467 68.868 0.075 0.000 1.158 94 T HN 0.618 nan 8.240 nan 0.000 0.703 95 F N 0.766 120.693 119.950 -0.037 0.000 2.690 95 F HA 0.565 5.092 4.527 0.000 0.000 0.311 95 F C -1.844 173.906 175.800 -0.083 0.000 1.111 95 F CA -0.888 57.081 58.000 -0.052 0.000 1.003 95 F CB 1.388 40.359 39.000 -0.048 0.000 1.283 95 F HN 0.231 nan 8.300 nan 0.000 0.442 96 K N 4.606 124.343 120.400 -1.105 0.000 2.502 96 K HA 0.690 5.010 4.320 0.000 0.000 0.257 96 K C -2.179 173.785 176.600 -1.060 0.000 0.938 96 K CA -1.101 54.710 56.287 -0.794 0.000 0.819 96 K CB 2.744 35.000 32.500 -0.406 0.000 1.333 96 K HN 0.501 nan 8.250 nan 0.000 0.434 97 L N 2.170 123.044 121.223 -0.582 0.000 2.372 97 L HA 0.457 4.797 4.340 0.000 0.000 0.273 97 L C 0.234 176.992 176.870 -0.188 0.000 0.989 97 L CA 0.178 54.810 54.840 -0.346 0.000 0.841 97 L CB 1.336 43.337 42.059 -0.097 0.000 1.225 97 L HN 0.856 nan 8.230 nan 0.000 0.414 98 A N 3.979 126.707 122.820 -0.154 0.000 1.930 98 A HA -0.014 4.306 4.320 0.000 0.000 0.215 98 A C 1.078 178.630 177.584 -0.054 0.000 1.176 98 A CA 0.541 52.519 52.037 -0.099 0.000 0.632 98 A CB -0.403 18.545 19.000 -0.086 0.000 0.819 98 A HN 0.757 nan 8.150 nan 0.000 0.445 99 N N 0.511 119.188 118.700 -0.039 0.000 2.452 99 N HA -0.037 4.703 4.740 0.000 0.000 0.266 99 N C 0.646 176.151 175.510 -0.007 0.000 1.209 99 N CA 0.208 53.248 53.050 -0.017 0.000 0.929 99 N CB 0.784 39.267 38.487 -0.007 0.000 1.063 99 N HN 0.542 nan 8.380 nan 0.000 0.472 100 E N 2.621 122.820 120.200 -0.001 0.000 2.072 100 E HA -0.263 4.087 4.350 0.000 0.000 0.191 100 E C 1.316 177.924 176.600 0.013 0.000 0.985 100 E CA 1.148 57.552 56.400 0.007 0.000 0.801 100 E CB 0.215 29.922 29.700 0.011 0.000 0.750 100 E HN 0.637 nan 8.360 nan 0.000 0.452 101 Q N 0.676 120.484 119.800 0.012 0.000 2.079 101 Q HA -0.161 4.179 4.340 0.000 0.000 0.200 101 Q C 1.922 177.934 176.000 0.020 0.000 0.974 101 Q CA 1.695 57.508 55.803 0.016 0.000 0.840 101 Q CB 0.003 28.749 28.738 0.013 0.000 0.898 101 Q HN 0.302 nan 8.270 nan 0.000 0.430 102 Q N -0.583 119.228 119.800 0.019 0.000 2.170 102 Q HA -0.126 4.214 4.340 0.000 0.000 0.203 102 Q C 2.151 178.173 176.000 0.037 0.000 0.976 102 Q CA 1.271 57.090 55.803 0.027 0.000 0.858 102 Q CB -0.023 28.731 28.738 0.028 0.000 0.907 102 Q HN 0.316 nan 8.270 nan 0.000 0.433 103 R N 0.558 121.076 120.500 0.029 0.000 2.062 103 R HA -0.071 4.269 4.340 0.000 0.000 0.229 103 R C 2.157 178.478 176.300 0.036 0.000 1.128 103 R CA 1.140 57.259 56.100 0.032 0.000 0.960 103 R CB -0.018 30.291 30.300 0.015 0.000 0.855 103 R HN 0.113 nan 8.270 nan 0.000 0.432 104 K N 0.352 120.771 120.400 0.031 0.000 2.097 104 K HA -0.136 4.184 4.320 0.000 0.000 0.206 104 K C 1.536 178.159 176.600 0.038 0.000 1.049 104 K CA 1.500 57.806 56.287 0.032 0.000 0.933 104 K CB -0.024 32.493 32.500 0.028 0.000 0.717 104 K HN 0.139 nan 8.250 nan 0.000 0.442 105 D N 0.411 120.835 120.400 0.041 0.000 2.144 105 D HA -0.122 4.518 4.640 0.000 0.000 0.200 105 D C 1.853 178.199 176.300 0.077 0.000 0.978 105 D CA 0.695 54.725 54.000 0.050 0.000 0.833 105 D CB -0.254 40.569 40.800 0.039 0.000 0.961 105 D HN -0.060 nan 8.370 nan 0.000 0.470 106 V N 0.392 120.354 119.914 0.081 0.000 2.548 106 V HA -0.147 3.973 4.120 0.000 0.000 0.249 106 V C 2.240 178.411 176.094 0.129 0.000 1.055 106 V CA 0.930 63.305 62.300 0.126 0.000 1.065 106 V CB 0.011 31.913 31.823 0.132 0.000 0.681 106 V HN -0.007 nan 8.190 nan 0.000 0.462 107 V N 0.489 120.446 119.914 0.072 0.000 2.427 107 V HA -0.174 3.946 4.120 0.000 0.000 0.248 107 V C 2.757 178.865 176.094 0.022 0.000 1.051 107 V CA 1.866 64.186 62.300 0.034 0.000 1.048 107 V CB -1.050 30.784 31.823 0.019 0.000 0.666 107 V HN 0.622 nan 8.190 nan 0.000 0.456 108 A N -0.768 122.075 122.820 0.038 0.000 1.902 108 A HA -0.274 4.046 4.320 0.000 0.000 0.217 108 A C 2.161 179.748 177.584 0.005 0.000 1.181 108 A CA 2.065 54.113 52.037 0.018 0.000 0.623 108 A CB -0.800 18.219 19.000 0.032 0.000 0.818 108 A HN 0.624 nan 8.150 nan 0.000 0.443 109 Y N 0.628 120.883 120.300 -0.075 0.000 2.165 109 Y HA -0.190 4.360 4.550 0.000 0.000 0.286 109 Y C 1.987 177.767 175.900 -0.200 0.000 1.155 109 Y CA 1.891 59.908 58.100 -0.139 0.000 1.164 109 Y CB -0.259 38.110 38.460 -0.152 0.000 0.978 109 Y HN 0.224 nan 8.280 nan 0.000 0.513 110 L N -0.374 120.786 121.223 -0.105 0.000 2.079 110 L HA -0.255 4.085 4.340 0.000 0.000 0.210 110 L C 2.726 179.466 176.870 -0.217 0.000 1.081 110 L CA 1.174 55.900 54.840 -0.190 0.000 0.752 110 L CB -1.032 40.977 42.059 -0.083 0.000 0.896 110 L HN 0.350 nan 8.230 nan 0.000 0.433 111 A N -0.115 122.611 122.820 -0.156 0.000 2.070 111 A HA -0.184 4.136 4.320 0.000 0.000 0.220 111 A C 2.284 179.763 177.584 -0.176 0.000 1.159 111 A CA 1.950 53.910 52.037 -0.129 0.000 0.656 111 A CB -0.758 18.193 19.000 -0.080 0.000 0.800 111 A HN 0.536 nan 8.150 nan 0.000 0.453 112 T N -2.712 111.676 114.554 -0.277 0.000 3.129 112 T HA 0.317 4.667 4.350 0.000 0.000 0.251 112 T C 0.453 174.950 174.700 -0.338 0.000 1.117 112 T CA -0.076 61.848 62.100 -0.294 0.000 1.034 112 T CB -0.423 68.246 68.868 -0.332 0.000 0.968 112 T HN 0.211 nan 8.240 nan 0.000 0.526 113 L N 2.602 123.605 121.223 -0.365 0.000 2.356 113 L HA 0.355 4.695 4.340 0.000 0.000 0.282 113 L C 0.380 177.144 176.870 -0.176 0.000 1.132 113 L CA -0.727 53.931 54.840 -0.303 0.000 0.923 113 L CB 0.327 42.198 42.059 -0.312 0.000 1.278 113 L HN 0.056 nan 8.230 nan 0.000 0.436 114 K N 0.000 120.317 120.400 -0.138 0.000 2.780 114 K HA 0.000 4.320 4.320 0.000 0.000 0.191 114 K CA 0.000 56.234 56.287 -0.089 0.000 0.838 114 K CB 0.000 32.455 32.500 -0.075 0.000 1.064 114 K HN 0.000 nan 8.250 nan 0.000 0.543