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 1hh7_1_A 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 0.000 176.326 176.300 0.043 0.000 2.045 2 D CA 0.000 54.016 54.000 0.026 0.000 0.868 2 D CB 0.000 40.811 40.800 0.018 0.000 0.688 3 A N 4.089 126.943 122.820 0.056 0.000 1.933 3 A HA -0.172 4.151 4.320 0.004 0.000 0.218 3 A C 1.888 179.558 177.584 0.143 0.000 1.175 3 A CA 1.328 53.433 52.037 0.115 0.000 0.628 3 A CB -0.119 18.931 19.000 0.084 0.000 0.814 3 A HN 0.548 nan 8.150 nan 0.000 0.444 4 K N -0.321 120.126 120.400 0.078 0.000 2.097 4 K HA -0.024 4.299 4.320 0.004 0.000 0.205 4 K C 2.287 178.882 176.600 -0.008 0.000 1.050 4 K CA 1.043 57.356 56.287 0.043 0.000 0.938 4 K CB -0.324 32.193 32.500 0.029 0.000 0.718 4 K HN 0.431 nan 8.250 nan 0.000 0.442 5 A N 1.417 124.238 122.820 0.001 0.000 1.933 5 A HA -0.090 4.232 4.320 0.004 0.000 0.218 5 A C 2.418 179.980 177.584 -0.037 0.000 1.175 5 A CA 1.819 53.846 52.037 -0.016 0.000 0.628 5 A CB -1.122 17.878 19.000 -0.001 0.000 0.814 5 A HN 0.426 nan 8.150 nan 0.000 0.444 6 G N -0.496 108.295 108.800 -0.016 0.000 2.448 6 G HA2 -0.262 3.701 3.960 0.004 0.000 0.219 6 G HA3 -0.262 3.701 3.960 0.004 0.000 0.219 6 G C 1.400 176.152 174.900 -0.247 0.000 1.127 6 G CA 1.054 46.140 45.100 -0.024 0.000 0.766 6 G HN 0.699 nan 8.290 nan 0.000 0.552 7 E N 0.472 120.375 120.200 -0.495 0.000 2.118 7 E HA -0.092 4.260 4.350 0.004 0.000 0.195 7 E C 2.704 179.093 176.600 -0.352 0.000 0.992 7 E CA 1.001 56.870 56.400 -0.884 0.000 0.804 7 E CB -0.211 29.160 29.700 -0.550 0.000 0.741 7 E HN 0.369 nan 8.360 nan 0.000 0.458 8 A N 0.423 123.132 122.820 -0.184 0.000 1.898 8 A HA -0.098 4.224 4.320 0.004 0.000 0.216 8 A C 2.373 179.920 177.584 -0.062 0.000 1.181 8 A CA 1.233 53.213 52.037 -0.094 0.000 0.620 8 A CB -0.514 18.451 19.000 -0.059 0.000 0.819 8 A HN 0.215 nan 8.150 nan 0.000 0.442 9 V N -1.273 118.614 119.914 -0.045 0.000 2.407 9 V HA -0.236 3.887 4.120 0.004 0.000 0.248 9 V C 2.254 178.355 176.094 0.011 0.000 1.055 9 V CA 1.998 64.297 62.300 -0.001 0.000 1.049 9 V CB -0.975 30.865 31.823 0.028 0.000 0.662 9 V HN 0.607 nan 8.190 nan 0.000 0.455 10 F N 1.125 120.974 119.950 -0.167 0.000 2.269 10 F HA -0.099 4.430 4.527 0.003 0.000 0.301 10 F C 2.301 178.037 175.800 -0.107 0.000 1.082 10 F CA 1.243 59.163 58.000 -0.135 0.000 1.360 10 F CB -0.176 38.697 39.000 -0.213 0.000 1.041 10 F HN 0.001 nan 8.300 nan 0.000 0.512 11 K N 0.255 120.599 120.400 -0.094 0.000 2.103 11 K HA -0.207 4.116 4.320 0.004 0.000 0.207 11 K C 2.000 178.480 176.600 -0.199 0.000 1.048 11 K CA 1.428 57.632 56.287 -0.138 0.000 0.930 11 K CB -0.614 31.840 32.500 -0.076 0.000 0.716 11 K HN 0.482 nan 8.250 nan 0.000 0.444 12 Q N -0.038 119.658 119.800 -0.174 0.000 2.084 12 Q HA -0.132 4.210 4.340 0.004 0.000 0.202 12 Q C 2.428 178.222 176.000 -0.343 0.000 0.978 12 Q CA 1.517 57.202 55.803 -0.197 0.000 0.844 12 Q CB -0.278 28.404 28.738 -0.093 0.000 0.898 12 Q HN 0.359 nan 8.270 nan 0.000 0.426 13 C N 0.451 119.518 119.300 -0.388 0.000 2.419 13 C HA -0.084 4.378 4.460 0.004 0.000 0.281 13 C C 2.437 177.136 174.990 -0.485 0.000 1.336 13 C CA 0.478 59.222 59.018 -0.457 0.000 1.770 13 C CB -0.856 26.567 27.740 -0.529 0.000 1.929 13 C HN 0.500 nan 8.230 nan 0.000 0.509 14 M N 0.907 120.166 119.600 -0.569 0.000 2.632 14 M HA -0.093 4.389 4.480 0.004 0.000 0.256 14 M C 1.918 178.067 176.300 -0.251 0.000 1.080 14 M CA 0.905 55.967 55.300 -0.397 0.000 1.084 14 M CB -0.691 31.718 32.600 -0.320 0.000 1.439 14 M HN 0.440 nan 8.290 nan 0.000 0.509 15 T N -0.443 113.947 114.554 -0.272 0.000 2.737 15 T HA -0.182 4.171 4.350 0.004 0.000 0.269 15 T C 1.602 176.169 174.700 -0.221 0.000 1.040 15 T CA 1.323 63.284 62.100 -0.232 0.000 1.142 15 T CB -0.174 68.522 68.868 -0.287 0.000 0.861 15 T HN 0.538 nan 8.240 nan 0.000 0.456 16 C N -0.883 118.256 119.300 -0.270 0.000 3.545 16 C HA 0.323 4.786 4.460 0.004 0.000 0.368 16 C C 0.607 175.374 174.990 -0.373 0.000 1.400 16 C CA -0.672 58.156 59.018 -0.316 0.000 1.848 16 C CB -0.063 27.427 27.740 -0.416 0.000 2.576 16 C HN 0.521 nan 8.230 nan 0.000 0.683 17 H N 0.546 119.488 119.070 -0.214 0.000 2.797 17 H HA 0.590 5.148 4.556 0.003 0.000 0.372 17 H C -0.440 174.814 175.328 -0.123 0.000 1.168 17 H CA -0.259 55.691 56.048 -0.163 0.000 1.163 17 H CB 1.458 31.118 29.762 -0.170 0.000 1.778 17 H HN 0.070 nan 8.280 nan 0.000 0.551 18 R N -0.137 120.448 120.500 0.141 0.000 2.888 18 R HA 0.485 4.827 4.340 0.004 0.000 0.266 18 R C 0.640 177.088 176.300 0.246 0.000 1.020 18 R CA -0.559 55.648 56.100 0.178 0.000 0.963 18 R CB 1.724 32.086 30.300 0.105 0.000 1.197 18 R HN 0.697 nan 8.270 nan 0.000 0.481 19 A N 0.395 123.367 122.820 0.253 0.000 1.873 19 A HA -0.116 4.207 4.320 0.004 0.000 0.215 19 A C 0.634 178.263 177.584 0.076 0.000 1.186 19 A CA 1.619 53.736 52.037 0.134 0.000 0.616 19 A CB -0.027 19.006 19.000 0.055 0.000 0.823 19 A HN 0.605 nan 8.150 nan 0.000 0.442 20 D N -0.951 119.493 120.400 0.074 0.000 2.469 20 D HA 0.154 4.797 4.640 0.004 0.000 0.215 20 D C 0.014 176.346 176.300 0.053 0.000 1.154 20 D CA 0.260 54.289 54.000 0.049 0.000 0.832 20 D CB 0.405 41.226 40.800 0.035 0.000 1.008 20 D HN 0.747 nan 8.370 nan 0.000 0.506 21 K N -0.286 120.152 120.400 0.063 0.000 2.508 21 K HA 0.400 4.723 4.320 0.004 0.000 0.260 21 K C -0.638 176.002 176.600 0.067 0.000 0.949 21 K CA -0.845 55.478 56.287 0.060 0.000 0.834 21 K CB 1.658 34.187 32.500 0.049 0.000 1.365 21 K HN -0.388 nan 8.250 nan 0.000 0.437 22 N N 1.795 120.544 118.700 0.081 0.000 2.518 22 N HA 0.202 4.944 4.740 0.004 0.000 0.266 22 N C -0.179 175.379 175.510 0.080 0.000 1.196 22 N CA 0.123 53.236 53.050 0.106 0.000 0.947 22 N CB 0.551 39.164 38.487 0.210 0.000 1.098 22 N HN 0.552 nan 8.380 nan 0.000 0.450 23 M N 0.189 119.823 119.600 0.058 0.000 2.273 23 M HA 0.197 4.679 4.480 0.004 0.000 0.325 23 M C 1.669 177.992 176.300 0.039 0.000 1.942 23 M CA -0.317 54.993 55.300 0.018 0.000 1.602 23 M CB -0.667 31.913 32.600 -0.035 0.000 2.234 23 M HN 0.053 nan 8.290 nan 0.000 0.882 24 V N 0.813 120.699 119.914 -0.048 0.000 2.343 24 V HA -0.033 4.090 4.120 0.004 0.000 0.247 24 V C 1.309 177.406 176.094 0.006 0.000 1.051 24 V CA 1.950 64.231 62.300 -0.032 0.000 1.036 24 V CB -0.831 30.928 31.823 -0.106 0.000 0.654 24 V HN 0.749 nan 8.190 nan 0.000 0.451 25 G N -0.233 108.373 108.800 -0.324 0.000 2.552 25 G HA2 0.565 4.527 3.960 0.004 0.000 0.324 25 G HA3 0.565 4.527 3.960 0.004 0.000 0.324 25 G C -2.875 171.594 174.900 -0.718 0.000 1.217 25 G CA -1.310 43.401 45.100 -0.648 0.000 0.989 25 G HN 0.164 nan 8.290 nan 0.000 0.490 26 P HA 0.292 nan 4.420 nan 0.000 0.272 26 P C 0.108 177.354 177.300 -0.089 0.000 1.223 26 P CA -0.024 62.606 63.100 -0.784 0.000 0.784 26 P CB 0.939 32.152 31.700 -0.812 0.000 0.923 27 A N 2.890 125.704 122.820 -0.010 0.000 2.565 27 A HA 0.038 4.361 4.320 0.004 0.000 0.237 27 A C 1.254 178.869 177.584 0.051 0.000 1.053 27 A CA 0.262 52.337 52.037 0.064 0.000 0.755 27 A CB -0.753 18.286 19.000 0.065 0.000 0.980 27 A HN 0.624 nan 8.150 nan 0.000 0.506 28 L N 1.535 122.790 121.223 0.053 0.000 2.664 28 L HA 0.189 4.532 4.340 0.004 0.000 0.233 28 L C 1.483 178.332 176.870 -0.034 0.000 1.113 28 L CA 0.268 55.100 54.840 -0.013 0.000 0.896 28 L CB -0.235 41.805 42.059 -0.032 0.000 1.163 28 L HN 0.787 nan 8.230 nan 0.000 0.497 29 A N 0.397 123.205 122.820 -0.020 0.000 2.492 29 A HA 0.421 4.743 4.320 0.004 0.000 0.254 29 A C 1.385 178.949 177.584 -0.034 0.000 1.091 29 A CA 0.771 52.775 52.037 -0.056 0.000 0.768 29 A CB -0.201 18.773 19.000 -0.043 0.000 1.028 29 A HN 0.556 nan 8.150 nan 0.000 0.498 30 G N 1.172 109.940 108.800 -0.052 0.000 2.176 30 G HA2 -0.234 3.729 3.960 0.004 0.000 0.253 30 G HA3 -0.234 3.729 3.960 0.004 0.000 0.253 30 G C 1.018 175.915 174.900 -0.005 0.000 0.979 30 G CA 0.747 45.831 45.100 -0.026 0.000 0.641 30 G HN 1.672 nan 8.290 nan 0.000 0.530 31 V N 0.423 120.327 119.914 -0.016 0.000 2.515 31 V HA 0.066 4.188 4.120 0.004 0.000 0.250 31 V C 1.770 177.892 176.094 0.045 0.000 1.058 31 V CA 1.826 64.136 62.300 0.018 0.000 1.064 31 V CB -0.023 31.763 31.823 -0.062 0.000 0.675 31 V HN 0.456 nan 8.190 nan 0.000 0.461 32 V N 1.869 121.780 119.914 -0.005 0.000 2.479 32 V HA 0.514 4.637 4.120 0.004 0.000 0.281 32 V C 1.429 177.540 176.094 0.028 0.000 1.031 32 V CA 0.851 63.161 62.300 0.016 0.000 1.038 32 V CB -0.275 31.531 31.823 -0.027 0.000 0.981 32 V HN 0.738 nan 8.190 nan 0.000 0.478 33 G N 4.116 112.950 108.800 0.056 0.000 2.157 33 G HA2 -0.263 3.700 3.960 0.004 0.000 0.248 33 G HA3 -0.263 3.700 3.960 0.004 0.000 0.248 33 G C 0.246 175.155 174.900 0.016 0.000 0.979 33 G CA 0.405 45.521 45.100 0.027 0.000 0.650 33 G HN 0.771 nan 8.290 nan 0.000 0.529 34 R N 0.435 120.961 120.500 0.042 0.000 2.668 34 R HA 0.610 4.952 4.340 0.004 0.000 0.279 34 R C 0.670 176.939 176.300 -0.052 0.000 0.976 34 R CA -0.727 55.381 56.100 0.013 0.000 0.978 34 R CB 0.644 30.976 30.300 0.053 0.000 1.133 34 R HN 0.149 nan 8.270 nan 0.000 0.484 35 K N 2.252 122.593 120.400 -0.100 0.000 2.511 35 K HA 0.046 4.368 4.320 0.004 0.000 0.280 35 K C -0.645 175.808 176.600 -0.245 0.000 1.008 35 K CA 0.196 56.362 56.287 -0.200 0.000 1.050 35 K CB 0.512 32.921 32.500 -0.153 0.000 0.889 35 K HN 0.667 nan 8.250 nan 0.000 0.484 36 A N 3.315 125.840 122.820 -0.491 0.000 2.498 36 A HA 0.358 4.680 4.320 0.004 0.000 0.239 36 A C 1.088 178.452 177.584 -0.367 0.000 1.068 36 A CA 0.547 52.310 52.037 -0.456 0.000 0.766 36 A CB -0.316 18.219 19.000 -0.774 0.000 1.003 36 A HN 1.210 nan 8.150 nan 0.000 0.497 37 G N 1.049 109.557 108.800 -0.487 0.000 2.160 37 G HA2 -0.127 3.835 3.960 0.004 0.000 0.244 37 G HA3 -0.127 3.835 3.960 0.004 0.000 0.244 37 G C 0.481 174.966 174.900 -0.690 0.000 1.022 37 G CA 1.205 45.591 45.100 -1.191 0.000 0.741 37 G HN 2.255 nan 8.290 nan 0.000 0.508 38 T N -3.658 110.769 114.554 -0.211 0.000 3.275 38 T HA 0.682 5.035 4.350 0.004 0.000 0.298 38 T C 0.958 175.774 174.700 0.194 0.000 0.988 38 T CA 1.125 63.256 62.100 0.051 0.000 0.936 38 T CB 0.658 69.523 68.868 -0.004 0.000 1.159 38 T HN 1.753 nan 8.240 nan 0.000 0.519 39 A N 1.642 124.657 122.820 0.326 0.000 2.548 39 A HA 0.656 4.979 4.320 0.004 0.000 0.247 39 A C 1.009 178.773 177.584 0.299 0.000 1.067 39 A CA -0.014 52.198 52.037 0.291 0.000 0.757 39 A CB -0.596 18.565 19.000 0.269 0.000 0.996 39 A HN 1.028 nan 8.150 nan 0.000 0.504 40 A N 2.288 125.222 122.820 0.191 0.000 2.511 40 A HA 0.503 4.826 4.320 0.004 0.000 0.242 40 A C 1.681 179.369 177.584 0.174 0.000 1.069 40 A CA 0.694 52.830 52.037 0.164 0.000 0.763 40 A CB -0.456 18.608 19.000 0.108 0.000 1.001 40 A HN 2.751 nan 8.150 nan 0.000 0.498 41 G N 0.411 109.303 108.800 0.155 0.000 2.199 41 G HA2 -0.244 3.718 3.960 0.004 0.000 0.254 41 G HA3 -0.244 3.718 3.960 0.004 0.000 0.254 41 G C 0.056 175.020 174.900 0.106 0.000 0.982 41 G CA 0.521 45.688 45.100 0.113 0.000 0.632 41 G HN 1.326 nan 8.290 nan 0.000 0.529 42 F N 1.998 121.956 119.950 0.014 0.000 2.408 42 F HA 0.668 5.197 4.527 0.002 0.000 0.344 42 F C 0.608 176.336 175.800 -0.120 0.000 1.112 42 F CA -0.071 57.855 58.000 -0.123 0.000 1.096 42 F CB 2.003 40.829 39.000 -0.291 0.000 1.129 42 F HN -0.006 nan 8.300 nan 0.000 0.486 43 T N 6.494 120.508 114.554 -0.900 0.000 2.747 43 T HA 0.308 4.661 4.350 0.004 0.000 0.301 43 T C -0.647 173.761 174.700 -0.487 0.000 0.952 43 T CA -0.018 61.795 62.100 -0.478 0.000 0.983 43 T CB -0.564 68.078 68.868 -0.377 0.000 0.930 43 T HN 0.452 nan 8.240 nan 0.000 0.494 44 Y N 3.043 123.379 120.300 0.061 0.000 2.300 44 Y HA 0.353 4.906 4.550 0.004 0.000 0.328 44 Y C 1.526 177.513 175.900 0.145 0.000 1.270 44 Y CA -0.495 57.763 58.100 0.263 0.000 1.352 44 Y CB 0.781 39.454 38.460 0.355 0.000 1.286 44 Y HN 0.730 nan 8.280 nan 0.000 0.536 45 S N 1.626 117.537 115.700 0.352 0.000 2.576 45 S HA 0.053 4.526 4.470 0.004 0.000 0.272 45 S C -1.980 172.768 174.600 0.246 0.000 1.352 45 S CA -1.000 57.342 58.200 0.237 0.000 1.021 45 S CB 0.830 64.169 63.200 0.231 0.000 0.887 45 S HN 0.467 nan 8.310 nan 0.000 0.542 46 P HA -0.138 nan 4.420 nan 0.000 0.216 46 P C 1.641 179.065 177.300 0.207 0.000 1.154 46 P CA 0.627 63.827 63.100 0.166 0.000 0.865 46 P CB -0.051 31.714 31.700 0.108 0.000 0.789 47 L N -0.380 120.958 121.223 0.192 0.000 2.017 47 L HA -0.127 4.216 4.340 0.004 0.000 0.208 47 L C 2.004 179.000 176.870 0.209 0.000 1.073 47 L CA 1.977 56.930 54.840 0.188 0.000 0.745 47 L CB -1.594 40.577 42.059 0.186 0.000 0.894 47 L HN -0.087 nan 8.230 nan 0.000 0.432 48 N N -2.292 116.568 118.700 0.267 0.000 2.216 48 N HA -0.262 4.481 4.740 0.004 0.000 0.183 48 N C 2.036 177.616 175.510 0.118 0.000 1.017 48 N CA 0.967 54.172 53.050 0.258 0.000 0.861 48 N CB -0.081 38.665 38.487 0.431 0.000 0.986 48 N HN 0.582 nan 8.380 nan 0.000 0.428 49 H N 0.498 119.613 119.070 0.075 0.000 2.293 49 H HA 0.015 4.573 4.556 0.004 0.000 0.300 49 H C 1.673 176.991 175.328 -0.018 0.000 1.082 49 H CA 2.071 58.111 56.048 -0.012 0.000 1.308 49 H CB -0.102 29.703 29.762 0.072 0.000 1.375 49 H HN 0.215 nan 8.280 nan 0.000 0.495 50 N N 0.017 118.759 118.700 0.070 0.000 2.223 50 N HA -0.160 4.583 4.740 0.004 0.000 0.185 50 N C 2.175 177.665 175.510 -0.033 0.000 1.016 50 N CA 1.381 54.444 53.050 0.023 0.000 0.863 50 N CB -0.509 38.047 38.487 0.115 0.000 0.983 50 N HN 0.602 nan 8.380 nan 0.000 0.429 51 S N -0.388 115.300 115.700 -0.020 0.000 2.356 51 S HA -0.055 4.417 4.470 0.004 0.000 0.223 51 S C 2.203 176.680 174.600 -0.204 0.000 1.032 51 S CA 1.273 59.447 58.200 -0.042 0.000 1.005 51 S CB -1.079 62.065 63.200 -0.093 0.000 0.867 51 S HN 0.319 nan 8.310 nan 0.000 0.449 52 G N 1.796 110.411 108.800 -0.308 0.000 2.418 52 G HA2 -0.147 3.816 3.960 0.004 0.000 0.217 52 G HA3 -0.147 3.816 3.960 0.004 0.000 0.217 52 G C 1.486 176.232 174.900 -0.257 0.000 1.158 52 G CA 0.770 45.657 45.100 -0.355 0.000 0.771 52 G HN 0.495 nan 8.290 nan 0.000 0.545 53 E N 0.739 120.771 120.200 -0.279 0.000 2.268 53 E HA -0.005 4.347 4.350 0.004 0.000 0.195 53 E C 2.562 179.113 176.600 -0.082 0.000 0.995 53 E CA 0.810 57.092 56.400 -0.196 0.000 0.836 53 E CB -0.162 29.403 29.700 -0.226 0.000 0.763 53 E HN 0.414 nan 8.360 nan 0.000 0.491 54 A N -0.200 122.608 122.820 -0.019 0.000 2.251 54 A HA 0.344 4.666 4.320 0.004 0.000 0.209 54 A C 1.525 179.192 177.584 0.138 0.000 1.187 54 A CA 0.896 52.972 52.037 0.065 0.000 0.823 54 A CB 0.068 19.141 19.000 0.122 0.000 0.846 54 A HN 0.245 nan 8.150 nan 0.000 0.486 55 G N -1.529 107.306 108.800 0.057 0.000 2.154 55 G HA2 -0.117 3.846 3.960 0.004 0.000 0.186 55 G HA3 -0.117 3.846 3.960 0.004 0.000 0.186 55 G C -0.034 174.849 174.900 -0.029 0.000 1.000 55 G CA -0.018 45.105 45.100 0.039 0.000 0.664 55 G HN 0.804 nan 8.290 nan 0.000 0.513 56 L N 1.790 122.823 121.223 -0.317 0.000 2.462 56 L HA 0.632 4.975 4.340 0.004 0.000 0.272 56 L C 0.256 176.721 176.870 -0.675 0.000 1.166 56 L CA -0.205 54.119 54.840 -0.859 0.000 0.880 56 L CB 1.239 42.431 42.059 -1.444 0.000 1.142 56 L HN 0.098 nan 8.230 nan 0.000 0.473 57 V N 5.585 125.175 119.914 -0.540 0.000 2.555 57 V HA 0.246 4.369 4.120 0.004 0.000 0.302 57 V C -0.503 175.371 176.094 -0.367 0.000 1.038 57 V CA -0.558 61.501 62.300 -0.402 0.000 0.887 57 V CB 1.726 33.447 31.823 -0.171 0.000 0.991 57 V HN 0.811 nan 8.190 nan 0.000 0.434 58 W N 3.712 124.928 121.300 -0.140 0.000 1.438 58 W HA 0.271 4.933 4.660 0.003 0.000 0.455 58 W C 1.230 177.690 176.519 -0.099 0.000 0.656 58 W CA -0.679 56.577 57.345 -0.149 0.000 2.049 58 W CB 0.277 29.631 29.460 -0.177 0.000 1.683 58 W HN 0.713 nan 8.180 nan 0.000 0.228 59 T N -1.958 112.683 114.554 0.144 0.000 2.802 59 T HA 0.260 4.612 4.350 0.004 0.000 0.305 59 T C 1.403 176.168 174.700 0.108 0.000 1.053 59 T CA -0.032 62.126 62.100 0.097 0.000 1.058 59 T CB 1.598 70.506 68.868 0.066 0.000 0.988 59 T HN 0.305 nan 8.240 nan 0.000 0.539 60 A N 0.879 123.736 122.820 0.062 0.000 1.940 60 A HA -0.088 4.234 4.320 0.004 0.000 0.219 60 A C 1.962 179.581 177.584 0.059 0.000 1.176 60 A CA 1.645 53.709 52.037 0.044 0.000 0.631 60 A CB -0.933 18.083 19.000 0.026 0.000 0.814 60 A HN 0.875 nan 8.150 nan 0.000 0.446 61 D N -0.367 120.078 120.400 0.075 0.000 2.348 61 D HA -0.051 4.592 4.640 0.004 0.000 0.216 61 D C 1.353 177.730 176.300 0.129 0.000 0.970 61 D CA 0.561 54.614 54.000 0.089 0.000 0.889 61 D CB -0.136 40.718 40.800 0.090 0.000 0.912 61 D HN 0.386 nan 8.370 nan 0.000 0.524 62 N N -0.116 118.677 118.700 0.156 0.000 2.368 62 N HA 0.087 4.829 4.740 0.004 0.000 0.178 62 N C 1.959 177.509 175.510 0.066 0.000 1.021 62 N CA 0.165 53.338 53.050 0.205 0.000 0.875 62 N CB 0.213 38.864 38.487 0.273 0.000 1.020 62 N HN 0.210 nan 8.380 nan 0.000 0.433 63 I N 0.528 121.159 120.570 0.102 0.000 2.252 63 I HA -0.182 3.991 4.170 0.004 0.000 0.245 63 I C 2.075 178.134 176.117 -0.096 0.000 1.102 63 I CA 0.629 61.851 61.300 -0.130 0.000 1.385 63 I CB -0.258 37.624 38.000 -0.196 0.000 1.064 63 I HN -0.127 nan 8.210 nan 0.000 0.414 64 V N 2.034 121.923 119.914 -0.041 0.000 2.255 64 V HA -0.176 3.946 4.120 0.004 0.000 0.247 64 V C -0.133 175.933 176.094 -0.047 0.000 1.051 64 V CA 2.362 64.645 62.300 -0.028 0.000 1.018 64 V CB -2.008 29.818 31.823 0.005 0.000 0.641 64 V HN 0.353 nan 8.190 nan 0.000 0.445 65 P HA -0.200 nan 4.420 nan 0.000 0.219 65 P C 1.623 178.855 177.300 -0.114 0.000 1.150 65 P CA 1.580 64.674 63.100 -0.010 0.000 0.814 65 P CB -0.203 31.590 31.700 0.155 0.000 0.787 66 Y N 1.611 121.567 120.300 -0.572 0.000 2.151 66 Y HA -0.200 4.353 4.550 0.004 0.000 0.284 66 Y C 2.211 177.991 175.900 -0.200 0.000 1.166 66 Y CA 1.542 59.317 58.100 -0.542 0.000 1.163 66 Y CB -1.328 36.688 38.460 -0.740 0.000 0.974 66 Y HN -0.249 nan 8.280 nan 0.000 0.511 67 L N 0.079 121.095 121.223 -0.345 0.000 2.265 67 L HA -0.169 4.174 4.340 0.004 0.000 0.215 67 L C 2.676 179.368 176.870 -0.298 0.000 1.117 67 L CA 0.891 55.514 54.840 -0.361 0.000 0.782 67 L CB -0.781 41.205 42.059 -0.120 0.000 0.914 67 L HN 0.421 nan 8.230 nan 0.000 0.441 68 A N -1.450 121.245 122.820 -0.210 0.000 2.067 68 A HA -0.112 4.211 4.320 0.004 0.000 0.217 68 A C 0.719 178.205 177.584 -0.162 0.000 1.156 68 A CA 1.103 53.044 52.037 -0.160 0.000 0.683 68 A CB 0.057 19.012 19.000 -0.075 0.000 0.808 68 A HN 0.356 nan 8.150 nan 0.000 0.455 69 D N -2.679 117.622 120.400 -0.165 0.000 2.668 69 D HA 0.193 4.836 4.640 0.004 0.000 0.234 69 D C -2.551 173.713 176.300 -0.060 0.000 1.349 69 D CA -0.918 53.027 54.000 -0.091 0.000 0.889 69 D CB 0.728 41.525 40.800 -0.004 0.000 1.520 69 D HN -0.112 nan 8.370 nan 0.000 0.521 70 P HA -0.112 nan 4.420 nan 0.000 0.215 70 P C 1.258 178.696 177.300 0.230 0.000 1.157 70 P CA 1.015 64.040 63.100 -0.125 0.000 0.874 70 P CB 0.433 32.030 31.700 -0.172 0.000 0.790 71 N N -0.727 118.064 118.700 0.151 0.000 2.142 71 N HA -0.099 4.644 4.740 0.004 0.000 0.186 71 N C 1.725 177.340 175.510 0.175 0.000 1.023 71 N CA 1.580 54.734 53.050 0.173 0.000 0.852 71 N CB -1.020 37.535 38.487 0.113 0.000 0.998 71 N HN 0.056 nan 8.380 nan 0.000 0.424 72 A N 0.472 123.382 122.820 0.150 0.000 1.898 72 A HA -0.094 4.228 4.320 0.004 0.000 0.216 72 A C 2.110 179.801 177.584 0.180 0.000 1.181 72 A CA 0.804 52.922 52.037 0.136 0.000 0.620 72 A CB -0.884 18.179 19.000 0.105 0.000 0.819 72 A HN 0.287 nan 8.150 nan 0.000 0.442 73 F N 0.713 120.753 119.950 0.150 0.000 2.102 73 F HA -0.142 4.387 4.527 0.004 0.000 0.298 73 F C 1.896 177.850 175.800 0.257 0.000 1.105 73 F CA 1.849 59.980 58.000 0.218 0.000 1.239 73 F CB -0.264 38.919 39.000 0.306 0.000 0.991 73 F HN 0.137 nan 8.300 nan 0.000 0.474 74 L N 0.113 121.553 121.223 0.362 0.000 2.083 74 L HA -0.216 4.127 4.340 0.004 0.000 0.209 74 L C 2.404 179.353 176.870 0.132 0.000 1.083 74 L CA 1.552 56.542 54.840 0.251 0.000 0.752 74 L CB -0.723 41.547 42.059 0.351 0.000 0.899 74 L HN 0.090 nan 8.230 nan 0.000 0.433 75 K N 0.156 120.626 120.400 0.116 0.000 2.097 75 K HA -0.208 4.115 4.320 0.004 0.000 0.205 75 K C 2.175 178.782 176.600 0.012 0.000 1.050 75 K CA 1.211 57.539 56.287 0.068 0.000 0.938 75 K CB -0.086 32.455 32.500 0.067 0.000 0.718 75 K HN 0.167 nan 8.250 nan 0.000 0.442 76 K N 0.608 120.993 120.400 -0.025 0.000 2.057 76 K HA -0.165 4.157 4.320 0.004 0.000 0.206 76 K C 2.026 178.549 176.600 -0.127 0.000 1.050 76 K CA 1.189 57.430 56.287 -0.077 0.000 0.935 76 K CB -0.174 32.274 32.500 -0.086 0.000 0.715 76 K HN 0.031 nan 8.250 nan 0.000 0.439 77 F N 1.780 121.533 119.950 -0.329 0.000 2.069 77 F HA -0.226 4.303 4.527 0.005 0.000 0.298 77 F C 1.775 177.472 175.800 -0.172 0.000 1.113 77 F CA 1.576 59.388 58.000 -0.314 0.000 1.214 77 F CB -0.259 38.485 39.000 -0.426 0.000 0.978 77 F HN -0.022 nan 8.300 nan 0.000 0.474 78 L N -0.552 120.649 121.223 -0.036 0.000 2.046 78 L HA -0.233 4.109 4.340 0.004 0.000 0.208 78 L C 2.380 179.160 176.870 -0.149 0.000 1.077 78 L CA 1.840 56.629 54.840 -0.085 0.000 0.747 78 L CB -1.053 41.035 42.059 0.048 0.000 0.896 78 L HN 0.173 nan 8.230 nan 0.000 0.432 79 T N -0.839 113.650 114.554 -0.109 0.000 2.746 79 T HA -0.204 4.148 4.350 0.004 0.000 0.267 79 T C 1.683 176.299 174.700 -0.139 0.000 1.039 79 T CA 1.366 63.408 62.100 -0.096 0.000 1.142 79 T CB -0.183 68.648 68.868 -0.061 0.000 0.866 79 T HN 0.389 nan 8.240 nan 0.000 0.444 80 E N 0.543 120.624 120.200 -0.197 0.000 2.268 80 E HA -0.058 4.294 4.350 0.004 0.000 0.195 80 E C 1.836 178.283 176.600 -0.255 0.000 0.995 80 E CA 0.559 56.831 56.400 -0.212 0.000 0.836 80 E CB 0.085 29.648 29.700 -0.229 0.000 0.763 80 E HN 0.203 nan 8.360 nan 0.000 0.491 81 K N -0.197 120.002 120.400 -0.334 0.000 2.525 81 K HA 0.029 4.351 4.320 0.004 0.000 0.192 81 K C 0.949 177.452 176.600 -0.163 0.000 1.029 81 K CA 0.672 56.789 56.287 -0.283 0.000 1.029 81 K CB 0.376 32.666 32.500 -0.350 0.000 0.814 81 K HN 0.260 nan 8.250 nan 0.000 0.503 82 G N 2.070 110.792 108.800 -0.131 0.000 2.176 82 G HA2 -0.301 3.662 3.960 0.004 0.000 0.252 82 G HA3 -0.301 3.662 3.960 0.004 0.000 0.252 82 G C 0.226 175.086 174.900 -0.067 0.000 1.024 82 G CA 0.385 45.435 45.100 -0.084 0.000 0.755 82 G HN 0.375 nan 8.290 nan 0.000 0.507 83 K N -0.389 119.966 120.400 -0.076 0.000 2.896 83 K HA 0.576 4.898 4.320 0.004 0.000 0.210 83 K C 1.987 178.571 176.600 -0.027 0.000 1.116 83 K CA 0.243 56.502 56.287 -0.046 0.000 1.050 83 K CB 0.503 32.976 32.500 -0.045 0.000 0.812 83 K HN 0.355 nan 8.250 nan 0.000 0.462 84 A N 1.768 124.570 122.820 -0.030 0.000 2.024 84 A HA -0.213 4.109 4.320 0.004 0.000 0.220 84 A C 1.606 179.192 177.584 0.004 0.000 1.164 84 A CA 2.040 54.070 52.037 -0.012 0.000 0.643 84 A CB -0.321 18.669 19.000 -0.017 0.000 0.806 84 A HN 0.514 nan 8.150 nan 0.000 0.451 85 D N -0.602 119.799 120.400 0.003 0.000 2.378 85 D HA -0.128 4.514 4.640 0.004 0.000 0.227 85 D C 1.372 177.686 176.300 0.023 0.000 1.012 85 D CA 0.871 54.878 54.000 0.012 0.000 0.905 85 D CB -0.477 40.328 40.800 0.008 0.000 0.895 85 D HN 0.622 nan 8.370 nan 0.000 0.532 86 Q N -0.662 119.154 119.800 0.027 0.000 2.282 86 Q HA 0.373 4.715 4.340 0.004 0.000 0.206 86 Q C 0.953 176.989 176.000 0.061 0.000 0.878 86 Q CA 0.290 56.121 55.803 0.046 0.000 0.944 86 Q CB 0.884 29.649 28.738 0.046 0.000 1.100 86 Q HN 0.371 nan 8.270 nan 0.000 0.509 87 A N 0.430 123.281 122.820 0.052 0.000 2.423 87 A HA 0.240 4.563 4.320 0.004 0.000 0.246 87 A C 0.561 178.183 177.584 0.064 0.000 1.278 87 A CA -0.188 51.888 52.037 0.065 0.000 0.903 87 A CB 0.450 19.480 19.000 0.051 0.000 0.997 87 A HN 0.056 nan 8.150 nan 0.000 0.510 88 V N 0.674 120.622 119.914 0.056 0.000 2.637 88 V HA 0.519 4.642 4.120 0.004 0.000 0.296 88 V C 1.122 177.254 176.094 0.063 0.000 1.046 88 V CA 0.971 63.302 62.300 0.052 0.000 1.066 88 V CB 0.082 31.930 31.823 0.042 0.000 0.968 88 V HN 1.204 nan 8.190 nan 0.000 0.483 89 G N 3.422 112.259 108.800 0.061 0.000 2.610 89 G HA2 0.154 4.116 3.960 0.004 0.000 0.304 89 G HA3 0.154 4.116 3.960 0.004 0.000 0.304 89 G C -0.733 174.217 174.900 0.084 0.000 1.309 89 G CA -0.193 44.947 45.100 0.067 0.000 0.906 89 G HN 1.853 nan 8.290 nan 0.000 0.521 90 V N -3.325 116.644 119.914 0.092 0.000 3.130 90 V HA 0.973 5.095 4.120 0.004 0.000 0.310 90 V C 0.752 176.926 176.094 0.134 0.000 1.158 90 V CA 0.384 62.749 62.300 0.108 0.000 1.029 90 V CB 1.368 33.243 31.823 0.088 0.000 1.057 90 V HN 2.393 nan 8.190 nan 0.000 0.436 91 T N -0.084 114.567 114.554 0.162 0.000 2.788 91 T HA 0.433 4.786 4.350 0.004 0.000 0.287 91 T C 0.004 174.801 174.700 0.162 0.000 1.007 91 T CA -0.509 61.709 62.100 0.198 0.000 1.005 91 T CB 0.467 69.486 68.868 0.252 0.000 1.012 91 T HN 0.850 nan 8.240 nan 0.000 0.530 92 K N 1.546 122.055 120.400 0.181 0.000 2.218 92 K HA 0.247 4.570 4.320 0.004 0.000 0.276 92 K C 0.287 176.967 176.600 0.132 0.000 1.022 92 K CA -0.680 55.693 56.287 0.143 0.000 0.946 92 K CB 0.302 32.896 32.500 0.157 0.000 1.000 92 K HN 0.535 nan 8.250 nan 0.000 0.468 93 M N 0.879 120.535 119.600 0.093 0.000 2.259 93 M HA -0.175 4.307 4.480 0.004 0.000 0.188 93 M C -0.729 175.632 176.300 0.102 0.000 0.665 93 M CA 0.971 56.316 55.300 0.074 0.000 0.464 93 M CB -2.818 29.808 32.600 0.042 0.000 1.063 93 M HN 0.661 nan 8.290 nan 0.000 0.912 94 T N 1.106 115.726 114.554 0.110 0.000 2.870 94 T HA 0.480 4.832 4.350 0.004 0.000 0.300 94 T C -0.309 174.486 174.700 0.158 0.000 0.989 94 T CA -0.094 62.078 62.100 0.120 0.000 1.139 94 T CB 0.869 69.788 68.868 0.085 0.000 0.920 94 T HN 0.332 nan 8.240 nan 0.000 0.537 95 F N 2.420 122.356 119.950 -0.023 0.000 2.565 95 F HA 0.573 5.103 4.527 0.005 0.000 0.313 95 F C -0.768 174.983 175.800 -0.082 0.000 1.091 95 F CA -1.126 56.849 58.000 -0.042 0.000 0.915 95 F CB 1.543 40.523 39.000 -0.034 0.000 1.208 95 F HN 0.334 nan 8.300 nan 0.000 0.453 96 K N 5.872 125.741 120.400 -0.884 0.000 2.397 96 K HA 0.588 4.911 4.320 0.004 0.000 0.253 96 K C -1.966 174.058 176.600 -0.959 0.000 0.932 96 K CA -1.101 54.772 56.287 -0.690 0.000 0.795 96 K CB 2.662 34.933 32.500 -0.381 0.000 1.159 96 K HN 0.553 nan 8.250 nan 0.000 0.424 97 L N 2.689 123.582 121.223 -0.550 0.000 2.318 97 L HA 0.389 4.731 4.340 0.004 0.000 0.277 97 L C 0.539 177.300 176.870 -0.182 0.000 1.008 97 L CA 0.183 54.829 54.840 -0.323 0.000 0.846 97 L CB 1.227 43.229 42.059 -0.094 0.000 1.220 97 L HN 0.852 nan 8.230 nan 0.000 0.423 98 A N 4.071 126.801 122.820 -0.150 0.000 1.897 98 A HA -0.057 4.265 4.320 0.004 0.000 0.215 98 A C 1.086 178.635 177.584 -0.057 0.000 1.181 98 A CA 0.634 52.614 52.037 -0.096 0.000 0.620 98 A CB -0.495 18.457 19.000 -0.079 0.000 0.821 98 A HN 0.761 nan 8.150 nan 0.000 0.443 99 N N 0.850 119.523 118.700 -0.044 0.000 2.414 99 N HA -0.072 4.670 4.740 0.004 0.000 0.268 99 N C 0.732 176.233 175.510 -0.015 0.000 1.286 99 N CA 0.530 53.567 53.050 -0.022 0.000 0.896 99 N CB 0.661 39.141 38.487 -0.012 0.000 1.093 99 N HN 0.598 nan 8.380 nan 0.000 0.480 100 E N 2.865 123.059 120.200 -0.010 0.000 2.047 100 E HA -0.269 4.083 4.350 0.004 0.000 0.191 100 E C 1.093 177.695 176.600 0.003 0.000 0.987 100 E CA 1.035 57.432 56.400 -0.004 0.000 0.799 100 E CB 0.144 29.846 29.700 0.002 0.000 0.752 100 E HN 0.631 nan 8.360 nan 0.000 0.449 101 Q N 0.705 120.507 119.800 0.004 0.000 2.124 101 Q HA -0.177 4.165 4.340 0.004 0.000 0.202 101 Q C 1.973 177.979 176.000 0.011 0.000 0.977 101 Q CA 1.797 57.605 55.803 0.008 0.000 0.850 101 Q CB -0.035 28.707 28.738 0.007 0.000 0.901 101 Q HN 0.357 nan 8.270 nan 0.000 0.429 102 Q N -0.622 119.183 119.800 0.009 0.000 2.124 102 Q HA -0.146 4.196 4.340 0.004 0.000 0.202 102 Q C 2.158 178.172 176.000 0.023 0.000 0.977 102 Q CA 1.340 57.153 55.803 0.016 0.000 0.850 102 Q CB -0.065 28.683 28.738 0.017 0.000 0.901 102 Q HN 0.334 nan 8.270 nan 0.000 0.429 103 R N 0.663 121.172 120.500 0.014 0.000 2.073 103 R HA -0.105 4.237 4.340 0.004 0.000 0.234 103 R C 2.216 178.525 176.300 0.016 0.000 1.134 103 R CA 1.247 57.354 56.100 0.011 0.000 0.952 103 R CB -0.096 30.199 30.300 -0.009 0.000 0.850 103 R HN 0.140 nan 8.270 nan 0.000 0.433 104 K N 0.352 120.761 120.400 0.015 0.000 2.057 104 K HA -0.146 4.177 4.320 0.004 0.000 0.207 104 K C 1.644 178.259 176.600 0.026 0.000 1.049 104 K CA 1.604 57.902 56.287 0.018 0.000 0.931 104 K CB -0.069 32.441 32.500 0.017 0.000 0.714 104 K HN 0.130 nan 8.250 nan 0.000 0.440 105 D N 0.444 120.862 120.400 0.029 0.000 2.097 105 D HA -0.130 4.513 4.640 0.004 0.000 0.197 105 D C 1.871 178.211 176.300 0.066 0.000 0.984 105 D CA 0.725 54.748 54.000 0.039 0.000 0.826 105 D CB -0.368 40.448 40.800 0.027 0.000 0.973 105 D HN -0.074 nan 8.370 nan 0.000 0.460 106 V N 0.403 120.359 119.914 0.071 0.000 2.515 106 V HA -0.166 3.957 4.120 0.004 0.000 0.250 106 V C 2.246 178.407 176.094 0.111 0.000 1.058 106 V CA 1.041 63.415 62.300 0.123 0.000 1.064 106 V CB -0.040 31.864 31.823 0.134 0.000 0.675 106 V HN 0.005 nan 8.190 nan 0.000 0.461 107 V N 0.349 120.294 119.914 0.051 0.000 2.427 107 V HA -0.164 3.959 4.120 0.004 0.000 0.248 107 V C 2.760 178.855 176.094 0.001 0.000 1.051 107 V CA 1.843 64.148 62.300 0.008 0.000 1.048 107 V CB -1.033 30.786 31.823 -0.007 0.000 0.666 107 V HN 0.624 nan 8.190 nan 0.000 0.456 108 A N -0.822 122.012 122.820 0.023 0.000 1.940 108 A HA -0.288 4.034 4.320 0.004 0.000 0.219 108 A C 2.155 179.739 177.584 -0.001 0.000 1.176 108 A CA 2.126 54.169 52.037 0.010 0.000 0.631 108 A CB -0.786 18.230 19.000 0.026 0.000 0.814 108 A HN 0.636 nan 8.150 nan 0.000 0.446 109 Y N 0.562 120.812 120.300 -0.083 0.000 2.181 109 Y HA -0.155 4.398 4.550 0.004 0.000 0.288 109 Y C 1.940 177.715 175.900 -0.210 0.000 1.146 109 Y CA 1.757 59.774 58.100 -0.139 0.000 1.164 109 Y CB -0.281 38.097 38.460 -0.138 0.000 0.982 109 Y HN 0.227 nan 8.280 nan 0.000 0.515 110 L N -0.458 120.642 121.223 -0.206 0.000 2.131 110 L HA -0.231 4.112 4.340 0.004 0.000 0.210 110 L C 2.672 179.374 176.870 -0.279 0.000 1.092 110 L CA 1.089 55.757 54.840 -0.288 0.000 0.759 110 L CB -0.933 41.039 42.059 -0.145 0.000 0.903 110 L HN 0.330 nan 8.230 nan 0.000 0.435 111 A N -0.075 122.623 122.820 -0.203 0.000 2.067 111 A HA -0.169 4.154 4.320 0.004 0.000 0.219 111 A C 2.326 179.787 177.584 -0.205 0.000 1.158 111 A CA 1.810 53.751 52.037 -0.159 0.000 0.661 111 A CB -0.747 18.194 19.000 -0.098 0.000 0.801 111 A HN 0.517 nan 8.150 nan 0.000 0.452 112 T N -2.351 112.014 114.554 -0.316 0.000 3.118 112 T HA 0.154 4.507 4.350 0.004 0.000 0.260 112 T C 1.472 175.959 174.700 -0.355 0.000 1.139 112 T CA 0.714 62.617 62.100 -0.328 0.000 1.085 112 T CB -0.444 68.185 68.868 -0.398 0.000 0.934 112 T HN 0.333 nan 8.240 nan 0.000 0.518 113 L N -0.885 120.111 121.223 -0.378 0.000 2.395 113 L HA 0.358 4.700 4.340 0.004 0.000 0.218 113 L C 1.295 178.058 176.870 -0.179 0.000 1.130 113 L CA 0.631 55.284 54.840 -0.312 0.000 0.826 113 L CB -0.183 41.686 42.059 -0.318 0.000 0.941 113 L HN 0.214 nan 8.230 nan 0.000 0.451 114 K N 0.000 120.311 120.400 -0.149 0.000 2.780 114 K HA 0.000 4.323 4.320 0.004 0.000 0.191 114 K CA 0.000 56.230 56.287 -0.095 0.000 0.838 114 K CB 0.000 32.458 32.500 -0.070 0.000 1.064 114 K HN 0.000 nan 8.250 nan 0.000 0.543