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 1mzu_1_C DATA FIRST_RESID 11 DATA SEQUENCE IRGTIDGMGT AEFDALPVGA IQVDGSGVIH RYNRTESRLS GRIPERVIGR DATA SEQUENCE NFFTEVAPCT NIPAFSGRFM DGVTSGTLDA RFDFVXXXXX XPVRVQIRMQ DATA SEQUENCE NAGVPDRYWI FVRK 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 11 I HA 0.000 nan 4.170 nan 0.000 0.288 11 I C 0.000 176.030 176.117 -0.144 0.000 1.063 11 I CA 0.000 61.192 61.300 -0.179 0.000 1.566 11 I CB 0.000 37.835 38.000 -0.275 0.000 1.214 12 R N 3.085 123.525 120.500 -0.100 0.000 2.694 12 R HA 0.385 4.726 4.340 0.001 0.000 0.268 12 R C 1.020 177.309 176.300 -0.018 0.000 1.061 12 R CA 1.463 57.540 56.100 -0.037 0.000 1.133 12 R CB 0.683 30.983 30.300 0.001 0.000 1.020 12 R HN 0.696 nan 8.270 nan 0.000 0.475 13 G N 1.634 110.443 108.800 0.014 0.000 2.377 13 G HA2 -0.445 3.515 3.960 0.001 0.000 0.250 13 G HA3 -0.445 3.515 3.960 0.001 0.000 0.250 13 G C 0.858 175.764 174.900 0.009 0.000 1.039 13 G CA 1.335 46.446 45.100 0.017 0.000 0.625 13 G HN 0.896 nan 8.290 nan 0.000 0.526 14 T N -1.851 112.696 114.554 -0.012 0.000 3.034 14 T HA 0.387 4.737 4.350 0.001 0.000 0.248 14 T C 2.318 177.008 174.700 -0.017 0.000 1.040 14 T CA 1.040 63.132 62.100 -0.015 0.000 1.107 14 T CB 0.054 68.906 68.868 -0.027 0.000 0.932 14 T HN 0.570 nan 8.240 nan 0.000 0.474 15 I N 1.757 122.295 120.570 -0.054 0.000 2.286 15 I HA -0.170 4.001 4.170 0.001 0.000 0.248 15 I C 1.508 177.640 176.117 0.024 0.000 1.115 15 I CA 1.694 62.939 61.300 -0.092 0.000 1.392 15 I CB -0.127 37.669 38.000 -0.339 0.000 1.065 15 I HN 0.177 nan 8.210 nan 0.000 0.418 16 D N 0.487 120.963 120.400 0.127 0.000 2.264 16 D HA -0.078 4.562 4.640 0.001 0.000 0.208 16 D C 1.723 178.067 176.300 0.073 0.000 0.966 16 D CA 1.347 55.468 54.000 0.201 0.000 0.864 16 D CB -0.060 40.860 40.800 0.199 0.000 0.933 16 D HN 0.529 nan 8.370 nan 0.000 0.499 17 G N -0.293 108.530 108.800 0.038 0.000 3.393 17 G HA2 0.203 4.163 3.960 0.001 0.000 0.255 17 G HA3 0.203 4.163 3.960 0.001 0.000 0.255 17 G C 0.558 175.463 174.900 0.009 0.000 1.097 17 G CA -0.330 44.779 45.100 0.016 0.000 0.780 17 G HN 0.056 nan 8.290 nan 0.000 0.540 18 M N 1.285 120.889 119.600 0.006 0.000 2.242 18 M HA 0.395 4.876 4.480 0.001 0.000 0.344 18 M C 1.119 177.433 176.300 0.024 0.000 1.140 18 M CA -0.271 55.043 55.300 0.024 0.000 1.160 18 M CB 1.269 33.905 32.600 0.060 0.000 1.491 18 M HN 0.119 nan 8.290 nan 0.000 0.459 19 G N 0.922 109.754 108.800 0.053 0.000 2.562 19 G HA2 0.219 4.180 3.960 0.001 0.000 0.275 19 G HA3 0.219 4.180 3.960 0.001 0.000 0.275 19 G C 0.643 175.619 174.900 0.126 0.000 1.196 19 G CA -0.577 44.561 45.100 0.064 0.000 0.908 19 G HN 0.782 nan 8.290 nan 0.000 0.524 20 T N 1.238 115.873 114.554 0.135 0.000 2.684 20 T HA -0.183 4.167 4.350 0.001 0.000 0.267 20 T C 2.812 177.629 174.700 0.195 0.000 1.036 20 T CA 2.014 64.240 62.100 0.210 0.000 1.148 20 T CB -0.390 68.573 68.868 0.158 0.000 0.863 20 T HN 0.643 nan 8.240 nan 0.000 0.436 21 A N 1.500 124.393 122.820 0.120 0.000 1.902 21 A HA -0.144 4.177 4.320 0.001 0.000 0.217 21 A C 2.230 179.863 177.584 0.082 0.000 1.181 21 A CA 1.771 53.858 52.037 0.084 0.000 0.623 21 A CB -0.519 18.515 19.000 0.057 0.000 0.818 21 A HN 0.464 nan 8.150 nan 0.000 0.443 22 E N -1.201 119.059 120.200 0.101 0.000 2.107 22 E HA -0.046 4.305 4.350 0.001 0.000 0.191 22 E C 1.596 178.283 176.600 0.145 0.000 0.982 22 E CA 0.902 57.357 56.400 0.091 0.000 0.809 22 E CB -0.380 29.366 29.700 0.077 0.000 0.756 22 E HN 0.632 nan 8.360 nan 0.000 0.459 23 F N 1.880 121.842 119.950 0.021 0.000 2.146 23 F HA -0.144 4.384 4.527 0.001 0.000 0.298 23 F C 1.342 177.158 175.800 0.028 0.000 1.096 23 F CA 1.345 59.365 58.000 0.033 0.000 1.275 23 F CB -0.129 38.919 39.000 0.080 0.000 1.008 23 F HN -0.080 nan 8.300 nan 0.000 0.480 24 D N 0.119 120.496 120.400 -0.039 0.000 2.264 24 D HA -0.028 4.613 4.640 0.001 0.000 0.208 24 D C 1.982 178.213 176.300 -0.114 0.000 0.966 24 D CA 1.158 55.076 54.000 -0.138 0.000 0.864 24 D CB -0.306 40.482 40.800 -0.019 0.000 0.933 24 D HN 0.357 nan 8.370 nan 0.000 0.499 25 A N 0.045 122.829 122.820 -0.060 0.000 2.275 25 A HA 0.163 4.484 4.320 0.001 0.000 0.212 25 A C 0.964 178.506 177.584 -0.069 0.000 1.201 25 A CA -0.248 51.758 52.037 -0.050 0.000 0.843 25 A CB -0.208 18.782 19.000 -0.018 0.000 0.873 25 A HN 0.120 nan 8.150 nan 0.000 0.492 26 L N 0.990 122.151 121.223 -0.103 0.000 2.490 26 L HA 0.101 4.442 4.340 0.001 0.000 0.274 26 L C -0.888 175.914 176.870 -0.114 0.000 1.201 26 L CA -1.220 53.552 54.840 -0.112 0.000 0.869 26 L CB 0.843 42.820 42.059 -0.138 0.000 1.123 26 L HN 0.179 nan 8.230 nan 0.000 0.484 27 P HA -0.051 nan 4.420 nan 0.000 0.234 27 P C -0.108 177.138 177.300 -0.090 0.000 1.167 27 P CA 0.672 63.718 63.100 -0.090 0.000 0.763 27 P CB 0.008 31.657 31.700 -0.086 0.000 0.835 28 V N -4.037 115.812 119.914 -0.107 0.000 2.960 28 V HA 0.882 5.003 4.120 0.001 0.000 0.315 28 V C 0.236 176.293 176.094 -0.062 0.000 1.087 28 V CA -1.065 61.189 62.300 -0.076 0.000 0.982 28 V CB 1.243 33.010 31.823 -0.093 0.000 1.039 28 V HN -0.011 nan 8.190 nan 0.000 0.437 29 G N 0.900 109.683 108.800 -0.027 0.000 2.380 29 G HA2 0.619 4.579 3.960 0.001 0.000 0.262 29 G HA3 0.619 4.579 3.960 0.001 0.000 0.262 29 G C -0.169 174.752 174.900 0.035 0.000 1.243 29 G CA 0.108 45.166 45.100 -0.070 0.000 0.865 29 G HN 1.713 nan 8.290 nan 0.000 0.513 30 A N 2.511 125.308 122.820 -0.039 0.000 2.353 30 A HA 0.724 5.044 4.320 0.001 0.000 0.299 30 A C -0.591 177.107 177.584 0.189 0.000 1.089 30 A CA -0.546 51.609 52.037 0.197 0.000 0.736 30 A CB 0.996 20.210 19.000 0.356 0.000 1.195 30 A HN 0.650 nan 8.150 nan 0.000 0.447 31 I N 1.609 122.267 120.570 0.147 0.000 2.418 31 I HA 0.358 4.529 4.170 0.001 0.000 0.287 31 I C -0.013 176.078 176.117 -0.043 0.000 1.008 31 I CA -0.201 61.114 61.300 0.025 0.000 1.104 31 I CB 2.118 39.921 38.000 -0.330 0.000 1.264 31 I HN 0.738 nan 8.210 nan 0.000 0.438 32 Q N 6.116 125.812 119.800 -0.174 0.000 2.290 32 Q HA 0.684 5.024 4.340 0.001 0.000 0.259 32 Q C -1.109 174.743 176.000 -0.246 0.000 0.941 32 Q CA -0.692 54.738 55.803 -0.621 0.000 0.912 32 Q CB 1.972 30.033 28.738 -1.129 0.000 1.244 32 Q HN 0.647 nan 8.270 nan 0.000 0.441 33 V N 0.293 120.110 119.914 -0.162 0.000 3.074 33 V HA 0.624 4.744 4.120 0.001 0.000 0.314 33 V C -0.591 175.636 176.094 0.221 0.000 1.117 33 V CA -1.004 61.341 62.300 0.075 0.000 1.014 33 V CB 1.810 33.647 31.823 0.023 0.000 1.057 33 V HN 0.894 nan 8.190 nan 0.000 0.438 34 D N 0.954 121.562 120.400 0.348 0.000 2.539 34 D HA 0.480 5.120 4.640 0.001 0.000 0.280 34 D C 1.357 177.993 176.300 0.560 0.000 1.208 34 D CA 0.130 54.332 54.000 0.335 0.000 1.088 34 D CB 0.503 41.457 40.800 0.256 0.000 1.149 34 D HN 0.729 nan 8.370 nan 0.000 0.596 35 G N -1.375 107.703 108.800 0.465 0.000 2.470 35 G HA2 -0.186 3.775 3.960 0.001 0.000 0.220 35 G HA3 -0.186 3.775 3.960 0.001 0.000 0.220 35 G C 1.193 176.266 174.900 0.288 0.000 1.121 35 G CA 1.072 46.373 45.100 0.336 0.000 0.766 35 G HN 0.525 nan 8.290 nan 0.000 0.553 36 S N -1.263 114.619 115.700 0.303 0.000 2.556 36 S HA 0.405 4.876 4.470 0.001 0.000 0.216 36 S C 1.732 176.538 174.600 0.343 0.000 0.970 36 S CA 0.885 59.244 58.200 0.265 0.000 0.912 36 S CB 0.240 63.546 63.200 0.175 0.000 0.790 36 S HN 1.432 nan 8.310 nan 0.000 0.504 37 G N 0.525 109.586 108.800 0.436 0.000 2.175 37 G HA2 -0.231 3.730 3.960 0.001 0.000 0.244 37 G HA3 -0.231 3.730 3.960 0.001 0.000 0.244 37 G C 0.013 175.027 174.900 0.190 0.000 0.982 37 G CA -0.075 45.249 45.100 0.373 0.000 0.641 37 G HN 0.641 nan 8.290 nan 0.000 0.527 38 V N 2.072 122.090 119.914 0.174 0.000 2.614 38 V HA 0.374 4.494 4.120 0.001 0.000 0.291 38 V C 1.285 177.396 176.094 0.029 0.000 1.049 38 V CA -0.231 62.108 62.300 0.065 0.000 1.038 38 V CB 1.266 33.103 31.823 0.023 0.000 0.980 38 V HN 0.322 nan 8.190 nan 0.000 0.481 39 I N 5.258 125.804 120.570 -0.040 0.000 2.471 39 I HA 0.154 4.324 4.170 0.001 0.000 0.286 39 I C 1.192 177.209 176.117 -0.166 0.000 1.079 39 I CA 0.045 61.322 61.300 -0.038 0.000 1.398 39 I CB 0.218 38.224 38.000 0.011 0.000 1.403 39 I HN 0.706 nan 8.210 nan 0.000 0.530 40 H N 5.866 124.914 119.070 -0.037 0.000 2.545 40 H HA 0.337 4.893 4.556 0.001 0.000 0.283 40 H C 0.235 175.553 175.328 -0.017 0.000 0.997 40 H CA 0.281 56.300 56.048 -0.048 0.000 1.269 40 H CB 0.819 30.517 29.762 -0.106 0.000 1.451 40 H HN 0.494 nan 8.280 nan 0.000 0.508 41 R N -0.157 120.414 120.500 0.118 0.000 2.673 41 R HA 0.343 4.684 4.340 0.001 0.000 0.281 41 R C -1.895 174.681 176.300 0.460 0.000 0.991 41 R CA -0.732 55.503 56.100 0.224 0.000 0.896 41 R CB 2.648 32.963 30.300 0.025 0.000 1.201 41 R HN 0.033 nan 8.270 nan 0.000 0.457 42 Y N 2.956 123.517 120.300 0.435 0.000 2.323 42 Y HA 0.179 4.729 4.550 -0.000 0.000 0.322 42 Y C -1.019 174.986 175.900 0.176 0.000 1.133 42 Y CA -1.011 57.252 58.100 0.272 0.000 1.093 42 Y CB 1.149 39.690 38.460 0.134 0.000 1.203 42 Y HN 0.745 nan 8.280 nan 0.000 0.427 43 N N 4.048 122.576 118.700 -0.287 0.000 2.434 43 N HA 0.209 4.950 4.740 0.001 0.000 0.266 43 N C 0.842 176.204 175.510 -0.247 0.000 1.223 43 N CA -0.488 52.240 53.050 -0.537 0.000 0.972 43 N CB 0.926 38.686 38.487 -1.212 0.000 1.207 43 N HN 0.861 nan 8.380 nan 0.000 0.525 44 R N -0.386 120.014 120.500 -0.166 0.000 2.115 44 R HA -0.076 4.265 4.340 0.001 0.000 0.230 44 R C 1.009 177.255 176.300 -0.090 0.000 1.111 44 R CA 1.631 57.694 56.100 -0.062 0.000 0.976 44 R CB -0.479 29.801 30.300 -0.034 0.000 0.870 44 R HN 0.743 nan 8.270 nan 0.000 0.445 45 T N 0.508 114.970 114.554 -0.154 0.000 2.759 45 T HA -0.161 4.190 4.350 0.001 0.000 0.269 45 T C 1.482 176.108 174.700 -0.123 0.000 1.042 45 T CA 1.665 63.690 62.100 -0.125 0.000 1.140 45 T CB -0.166 68.618 68.868 -0.141 0.000 0.864 45 T HN 0.318 nan 8.240 nan 0.000 0.455 46 E N 1.571 121.643 120.200 -0.215 0.000 2.107 46 E HA -0.071 4.279 4.350 0.001 0.000 0.191 46 E C 2.326 178.866 176.600 -0.101 0.000 0.982 46 E CA 1.272 57.524 56.400 -0.247 0.000 0.809 46 E CB -0.293 29.056 29.700 -0.586 0.000 0.756 46 E HN 0.555 nan 8.360 nan 0.000 0.459 47 S N -0.345 115.349 115.700 -0.010 0.000 2.453 47 S HA -0.005 4.465 4.470 0.001 0.000 0.231 47 S C 1.862 176.516 174.600 0.089 0.000 1.005 47 S CA 0.151 58.458 58.200 0.178 0.000 0.949 47 S CB -0.138 63.216 63.200 0.257 0.000 0.774 47 S HN 0.100 nan 8.310 nan 0.000 0.510 48 R N 0.329 120.849 120.500 0.033 0.000 2.189 48 R HA 0.236 4.576 4.340 0.001 0.000 0.218 48 R C 1.964 178.279 176.300 0.024 0.000 1.074 48 R CA 0.619 56.731 56.100 0.021 0.000 0.991 48 R CB -0.832 29.467 30.300 -0.002 0.000 0.883 48 R HN 0.473 nan 8.270 nan 0.000 0.457 49 L N 0.214 121.454 121.223 0.028 0.000 2.221 49 L HA -0.018 4.323 4.340 0.001 0.000 0.202 49 L C 2.261 179.166 176.870 0.059 0.000 1.074 49 L CA 1.314 56.176 54.840 0.036 0.000 0.795 49 L CB -0.229 41.848 42.059 0.031 0.000 0.960 49 L HN 0.093 nan 8.230 nan 0.000 0.458 50 S N -1.231 114.524 115.700 0.092 0.000 2.371 50 S HA 0.200 4.671 4.470 0.001 0.000 0.221 50 S C 1.743 176.393 174.600 0.083 0.000 1.036 50 S CA 0.714 58.983 58.200 0.115 0.000 0.965 50 S CB -0.147 63.182 63.200 0.215 0.000 0.845 50 S HN 0.689 nan 8.310 nan 0.000 0.475 51 G N 0.716 109.565 108.800 0.083 0.000 2.232 51 G HA2 -0.202 3.759 3.960 0.001 0.000 0.226 51 G HA3 -0.202 3.759 3.960 0.001 0.000 0.226 51 G C 0.155 175.085 174.900 0.049 0.000 0.996 51 G CA -0.107 45.025 45.100 0.053 0.000 0.626 51 G HN 0.608 nan 8.290 nan 0.000 0.509 52 R N 0.410 120.950 120.500 0.067 0.000 2.441 52 R HA 0.668 5.008 4.340 0.001 0.000 0.284 52 R C 0.757 177.074 176.300 0.030 0.000 1.070 52 R CA -0.274 55.837 56.100 0.018 0.000 1.047 52 R CB 0.562 30.840 30.300 -0.036 0.000 1.016 52 R HN 0.346 nan 8.270 nan 0.000 0.477 53 I N 5.062 125.621 120.570 -0.018 0.000 2.441 53 I HA 0.138 4.309 4.170 0.001 0.000 0.287 53 I C -1.364 174.721 176.117 -0.054 0.000 1.049 53 I CA -1.955 59.344 61.300 -0.002 0.000 1.381 53 I CB 1.518 39.514 38.000 -0.007 0.000 1.409 53 I HN 0.431 nan 8.210 nan 0.000 0.523 54 P HA -0.183 nan 4.420 nan 0.000 0.219 54 P C 1.114 178.403 177.300 -0.018 0.000 1.146 54 P CA 1.146 64.266 63.100 0.034 0.000 0.808 54 P CB 0.179 31.998 31.700 0.198 0.000 0.779 55 E N -1.062 119.135 120.200 -0.005 0.000 2.482 55 E HA -0.078 4.272 4.350 0.001 0.000 0.196 55 E C 2.008 178.583 176.600 -0.041 0.000 1.047 55 E CA 0.363 56.757 56.400 -0.010 0.000 0.869 55 E CB 0.091 29.794 29.700 0.006 0.000 0.836 55 E HN 0.066 nan 8.360 nan 0.000 0.520 56 R N -0.132 120.322 120.500 -0.076 0.000 2.344 56 R HA 0.101 4.442 4.340 0.001 0.000 0.209 56 R C 1.888 178.113 176.300 -0.125 0.000 0.886 56 R CA 0.829 56.877 56.100 -0.086 0.000 1.040 56 R CB -0.558 29.697 30.300 -0.076 0.000 1.114 56 R HN 0.170 nan 8.270 nan 0.000 0.547 57 V N -1.747 118.050 119.914 -0.195 0.000 3.354 57 V HA 0.362 4.483 4.120 0.001 0.000 0.258 57 V C 0.777 176.768 176.094 -0.171 0.000 1.159 57 V CA -0.467 61.688 62.300 -0.243 0.000 1.125 57 V CB -0.256 31.267 31.823 -0.500 0.000 0.774 57 V HN 0.245 nan 8.190 nan 0.000 0.464 58 I N 2.765 123.259 120.570 -0.126 0.000 2.598 58 I HA 0.470 4.641 4.170 0.001 0.000 0.284 58 I C 1.581 177.634 176.117 -0.107 0.000 1.140 58 I CA 1.548 62.792 61.300 -0.094 0.000 1.420 58 I CB -0.309 37.661 38.000 -0.049 0.000 1.387 58 I HN 0.525 nan 8.210 nan 0.000 0.553 59 G N 6.018 114.731 108.800 -0.145 0.000 2.234 59 G HA2 -0.192 3.768 3.960 0.001 0.000 0.235 59 G HA3 -0.192 3.768 3.960 0.001 0.000 0.235 59 G C 0.517 175.359 174.900 -0.098 0.000 0.997 59 G CA -0.490 44.529 45.100 -0.134 0.000 0.623 59 G HN 0.458 nan 8.290 nan 0.000 0.514 60 R N 0.820 121.267 120.500 -0.088 0.000 2.500 60 R HA 0.406 4.747 4.340 0.001 0.000 0.277 60 R C 0.017 176.290 176.300 -0.045 0.000 1.026 60 R CA -1.086 54.974 56.100 -0.067 0.000 1.058 60 R CB 0.256 30.509 30.300 -0.080 0.000 1.078 60 R HN 0.298 nan 8.270 nan 0.000 0.509 61 N N 1.680 120.363 118.700 -0.027 0.000 2.470 61 N HA -0.041 4.699 4.740 0.001 0.000 0.268 61 N C 0.667 176.150 175.510 -0.045 0.000 1.136 61 N CA 0.064 53.117 53.050 0.005 0.000 0.961 61 N CB 0.479 38.987 38.487 0.035 0.000 1.067 61 N HN 0.367 nan 8.380 nan 0.000 0.468 62 F N 4.425 124.230 119.950 -0.242 0.000 2.102 62 F HA -0.112 4.416 4.527 0.001 0.000 0.298 62 F C 1.279 176.775 175.800 -0.507 0.000 1.105 62 F CA 1.559 59.293 58.000 -0.443 0.000 1.239 62 F CB -0.171 38.402 39.000 -0.711 0.000 0.991 62 F HN 0.516 nan 8.300 nan 0.000 0.474 63 F N -0.029 119.829 119.950 -0.154 0.000 2.259 63 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 63 F C 2.611 178.284 175.800 -0.210 0.000 1.088 63 F CA 1.571 59.431 58.000 -0.234 0.000 1.358 63 F CB -1.308 37.636 39.000 -0.092 0.000 1.040 63 F HN 0.071 nan 8.300 nan 0.000 0.505 64 T N -3.967 110.590 114.554 0.005 0.000 3.000 64 T HA 0.167 4.517 4.350 0.001 0.000 0.248 64 T C 1.486 176.142 174.700 -0.075 0.000 1.034 64 T CA 0.388 62.475 62.100 -0.022 0.000 1.060 64 T CB 0.054 68.933 68.868 0.019 0.000 0.983 64 T HN 0.213 nan 8.240 nan 0.000 0.482 65 E N 1.050 121.185 120.200 -0.108 0.000 2.134 65 E HA 0.119 4.469 4.350 0.001 0.000 0.194 65 E C 2.343 178.853 176.600 -0.149 0.000 0.937 65 E CA 0.852 57.187 56.400 -0.109 0.000 0.874 65 E CB 0.332 29.984 29.700 -0.079 0.000 0.853 65 E HN 0.353 nan 8.360 nan 0.000 0.471 66 V N -1.591 118.201 119.914 -0.204 0.000 3.052 66 V HA 0.357 4.478 4.120 0.001 0.000 0.254 66 V C 0.917 176.833 176.094 -0.295 0.000 1.100 66 V CA 0.789 62.961 62.300 -0.213 0.000 1.112 66 V CB 0.442 32.157 31.823 -0.179 0.000 0.738 66 V HN 0.136 nan 8.190 nan 0.000 0.469 67 A N 1.265 123.793 122.820 -0.487 0.000 3.317 67 A HA 0.640 4.961 4.320 0.001 0.000 0.307 67 A C -1.323 175.990 177.584 -0.453 0.000 1.003 67 A CA -0.650 51.039 52.037 -0.580 0.000 0.882 67 A CB 0.300 18.587 19.000 -1.188 0.000 1.136 67 A HN 0.363 nan 8.150 nan 0.000 0.488 68 P HA -0.111 nan 4.420 nan 0.000 0.225 68 P C 1.511 178.749 177.300 -0.104 0.000 1.148 68 P CA 1.387 64.397 63.100 -0.150 0.000 0.779 68 P CB -0.380 31.264 31.700 -0.094 0.000 0.780 69 C N -1.202 118.040 119.300 -0.096 0.000 2.491 69 C HA 0.091 4.551 4.460 0.001 0.000 0.277 69 C C 2.308 177.300 174.990 0.004 0.000 1.455 69 C CA 0.936 59.960 59.018 0.010 0.000 1.758 69 C CB -2.393 25.393 27.740 0.076 0.000 1.745 69 C HN 0.324 nan 8.230 nan 0.000 0.558 70 T N -3.175 111.242 114.554 -0.227 0.000 3.107 70 T HA 0.098 4.449 4.350 0.001 0.000 0.249 70 T C 0.523 175.148 174.700 -0.125 0.000 1.096 70 T CA 0.312 62.121 62.100 -0.485 0.000 1.012 70 T CB -0.779 67.485 68.868 -1.008 0.000 0.977 70 T HN 0.431 nan 8.240 nan 0.000 0.527 71 N N 2.302 120.982 118.700 -0.033 0.000 3.245 71 N HA 0.373 5.114 4.740 0.001 0.000 0.296 71 N C -0.691 174.826 175.510 0.013 0.000 1.254 71 N CA -0.635 52.425 53.050 0.017 0.000 1.190 71 N CB -0.550 37.949 38.487 0.020 0.000 1.460 71 N HN 0.705 nan 8.380 nan 0.000 0.538 72 I N -3.106 117.479 120.570 0.023 0.000 2.894 72 I HA 0.516 4.687 4.170 0.001 0.000 0.302 72 I C -2.150 173.975 176.117 0.013 0.000 1.188 72 I CA -2.523 58.797 61.300 0.033 0.000 1.014 72 I CB 2.193 40.240 38.000 0.080 0.000 1.242 72 I HN -0.177 nan 8.210 nan 0.000 0.430 73 P HA -0.191 nan 4.420 nan 0.000 0.217 73 P C 1.388 178.635 177.300 -0.088 0.000 1.148 73 P CA 2.072 65.147 63.100 -0.043 0.000 0.828 73 P CB 0.193 31.872 31.700 -0.036 0.000 0.783 74 A N -2.967 119.801 122.820 -0.087 0.000 2.015 74 A HA -0.119 4.201 4.320 0.001 0.000 0.219 74 A C 1.830 179.139 177.584 -0.460 0.000 1.163 74 A CA 1.208 53.106 52.037 -0.232 0.000 0.646 74 A CB -1.092 17.844 19.000 -0.107 0.000 0.806 74 A HN 0.129 nan 8.150 nan 0.000 0.448 75 F N -0.038 119.724 119.950 -0.313 0.000 2.515 75 F HA 0.064 4.591 4.527 -0.001 0.000 0.267 75 F C 2.761 178.522 175.800 -0.065 0.000 0.923 75 F CA 1.149 59.055 58.000 -0.157 0.000 1.107 75 F CB -0.541 38.371 39.000 -0.147 0.000 1.175 75 F HN 0.188 nan 8.300 nan 0.000 0.742 76 S N -0.148 115.674 115.700 0.205 0.000 2.399 76 S HA -0.050 4.421 4.470 0.001 0.000 0.231 76 S C 2.200 176.708 174.600 -0.154 0.000 1.022 76 S CA 1.168 59.226 58.200 -0.238 0.000 0.983 76 S CB -1.350 61.636 63.200 -0.357 0.000 0.803 76 S HN 0.444 nan 8.310 nan 0.000 0.480 77 G N 1.508 110.259 108.800 -0.081 0.000 2.403 77 G HA2 -0.108 3.852 3.960 0.001 0.000 0.216 77 G HA3 -0.108 3.852 3.960 0.001 0.000 0.216 77 G C 1.624 176.475 174.900 -0.082 0.000 1.154 77 G CA 0.419 45.469 45.100 -0.083 0.000 0.784 77 G HN 0.484 nan 8.290 nan 0.000 0.538 78 R N -0.212 120.237 120.500 -0.086 0.000 2.115 78 R HA 0.054 4.395 4.340 0.001 0.000 0.230 78 R C 1.994 178.293 176.300 -0.001 0.000 1.111 78 R CA 0.729 56.779 56.100 -0.083 0.000 0.976 78 R CB -0.779 29.405 30.300 -0.193 0.000 0.870 78 R HN 0.362 nan 8.270 nan 0.000 0.445 79 F N 0.037 119.914 119.950 -0.122 0.000 2.098 79 F HA -0.072 4.456 4.527 0.001 0.000 0.294 79 F C 1.864 177.542 175.800 -0.204 0.000 1.107 79 F CA 1.605 59.524 58.000 -0.134 0.000 1.234 79 F CB -0.232 38.663 39.000 -0.174 0.000 1.002 79 F HN -0.052 nan 8.300 nan 0.000 0.472 80 M N 0.211 119.694 119.600 -0.196 0.000 2.106 80 M HA -0.251 4.230 4.480 0.001 0.000 0.259 80 M C 1.571 177.714 176.300 -0.261 0.000 1.068 80 M CA 1.952 57.098 55.300 -0.257 0.000 1.100 80 M CB -0.691 31.832 32.600 -0.129 0.000 1.351 80 M HN 0.115 nan 8.290 nan 0.000 0.404 81 D N -0.204 120.081 120.400 -0.191 0.000 2.219 81 D HA -0.054 4.587 4.640 0.001 0.000 0.205 81 D C 1.980 178.177 176.300 -0.171 0.000 0.970 81 D CA 1.375 55.285 54.000 -0.149 0.000 0.851 81 D CB -0.445 40.294 40.800 -0.102 0.000 0.943 81 D HN 0.469 nan 8.370 nan 0.000 0.488 82 G N 0.951 109.605 108.800 -0.242 0.000 2.453 82 G HA2 -0.090 3.871 3.960 0.001 0.000 0.215 82 G HA3 -0.090 3.871 3.960 0.001 0.000 0.215 82 G C 1.789 176.498 174.900 -0.319 0.000 1.147 82 G CA 0.793 45.752 45.100 -0.235 0.000 0.802 82 G HN 0.343 nan 8.290 nan 0.000 0.535 83 V N -1.760 117.830 119.914 -0.541 0.000 2.488 83 V HA 0.015 4.136 4.120 0.001 0.000 0.246 83 V C 2.399 178.351 176.094 -0.236 0.000 1.046 83 V CA 2.488 64.458 62.300 -0.549 0.000 1.053 83 V CB -0.696 30.605 31.823 -0.869 0.000 0.679 83 V HN 0.215 nan 8.190 nan 0.000 0.458 84 T N 0.925 115.357 114.554 -0.204 0.000 3.055 84 T HA -0.037 4.314 4.350 0.001 0.000 0.265 84 T C 1.729 176.384 174.700 -0.075 0.000 1.111 84 T CA 1.635 63.666 62.100 -0.114 0.000 1.118 84 T CB -0.431 68.375 68.868 -0.103 0.000 0.909 84 T HN 0.901 nan 8.240 nan 0.000 0.501 85 S N -1.096 114.556 115.700 -0.080 0.000 2.511 85 S HA 0.424 4.894 4.470 0.001 0.000 0.214 85 S C 1.874 176.461 174.600 -0.022 0.000 0.997 85 S CA 0.700 58.873 58.200 -0.046 0.000 0.908 85 S CB 0.142 63.314 63.200 -0.047 0.000 0.803 85 S HN 0.719 nan 8.310 nan 0.000 0.504 86 G N 0.741 109.531 108.800 -0.016 0.000 2.205 86 G HA2 -0.222 3.739 3.960 0.001 0.000 0.261 86 G HA3 -0.222 3.739 3.960 0.001 0.000 0.261 86 G C 0.145 175.084 174.900 0.065 0.000 0.980 86 G CA 0.395 45.517 45.100 0.037 0.000 0.632 86 G HN 0.734 nan 8.290 nan 0.000 0.533 87 T N 0.756 115.330 114.554 0.034 0.000 2.847 87 T HA 0.589 4.940 4.350 0.001 0.000 0.291 87 T C -0.863 173.858 174.700 0.036 0.000 0.998 87 T CA -0.397 61.734 62.100 0.051 0.000 0.967 87 T CB 2.207 71.095 68.868 0.033 0.000 0.954 87 T HN 0.661 nan 8.240 nan 0.000 0.441 88 L N 3.325 124.598 121.223 0.084 0.000 2.298 88 L HA 0.672 5.013 4.340 0.001 0.000 0.284 88 L C -0.983 175.953 176.870 0.110 0.000 1.013 88 L CA -0.014 54.865 54.840 0.065 0.000 0.824 88 L CB 1.093 43.194 42.059 0.070 0.000 1.221 88 L HN 0.556 nan 8.230 nan 0.000 0.418 89 D N 4.903 125.356 120.400 0.089 0.000 2.411 89 D HA 0.533 5.173 4.640 0.001 0.000 0.239 89 D C -1.599 174.762 176.300 0.103 0.000 1.307 89 D CA -0.008 54.054 54.000 0.102 0.000 0.930 89 D CB 1.640 42.488 40.800 0.081 0.000 1.395 89 D HN 0.685 nan 8.370 nan 0.000 0.536 90 A N 3.070 125.972 122.820 0.137 0.000 2.386 90 A HA 0.858 5.178 4.320 0.001 0.000 0.311 90 A C -0.595 177.094 177.584 0.175 0.000 1.068 90 A CA -0.756 51.391 52.037 0.183 0.000 0.743 90 A CB 1.756 20.910 19.000 0.255 0.000 1.258 90 A HN 0.382 nan 8.150 nan 0.000 0.429 91 R N 1.566 122.194 120.500 0.214 0.000 2.512 91 R HA 0.590 4.931 4.340 0.001 0.000 0.291 91 R C -1.911 174.523 176.300 0.222 0.000 1.097 91 R CA -0.312 55.852 56.100 0.107 0.000 0.940 91 R CB 0.982 31.328 30.300 0.075 0.000 1.198 91 R HN 0.908 nan 8.270 nan 0.000 0.429 92 F N -0.491 119.456 119.950 -0.004 0.000 2.711 92 F HA 0.526 5.052 4.527 -0.001 0.000 0.313 92 F C -1.522 174.312 175.800 0.057 0.000 1.141 92 F CA -1.370 56.638 58.000 0.014 0.000 0.941 92 F CB 1.315 40.308 39.000 -0.011 0.000 1.349 92 F HN 0.219 nan 8.300 nan 0.000 0.464 93 D N 1.848 122.431 120.400 0.304 0.000 2.427 93 D HA 0.411 5.051 4.640 0.001 0.000 0.226 93 D C -1.317 175.216 176.300 0.389 0.000 1.076 93 D CA 0.086 54.225 54.000 0.231 0.000 0.849 93 D CB 1.321 42.212 40.800 0.151 0.000 1.052 93 D HN 0.494 nan 8.370 nan 0.000 0.515 94 F N 2.716 122.795 119.950 0.214 0.000 2.518 94 F HA 0.697 5.227 4.527 0.005 0.000 0.338 94 F C -0.602 175.314 175.800 0.193 0.000 1.065 94 F CA -0.967 57.206 58.000 0.290 0.000 1.012 94 F CB 1.035 40.315 39.000 0.465 0.000 1.297 94 F HN 0.127 nan 8.300 nan 0.000 0.489 103 V N 3.419 123.310 119.914 -0.039 0.000 2.334 103 V HA 0.519 4.640 4.120 0.001 0.000 0.281 103 V C 0.362 176.438 176.094 -0.029 0.000 1.016 103 V CA -0.645 61.642 62.300 -0.023 0.000 0.832 103 V CB 1.363 33.182 31.823 -0.006 0.000 0.999 103 V HN 0.690 nan 8.190 nan 0.000 0.439 104 R N 5.649 126.141 120.500 -0.012 0.000 2.316 104 R HA 0.607 4.947 4.340 0.001 0.000 0.314 104 R C -0.766 175.552 176.300 0.030 0.000 1.069 104 R CA -0.091 56.010 56.100 0.002 0.000 0.959 104 R CB 1.031 31.337 30.300 0.009 0.000 0.987 104 R HN 0.770 nan 8.270 nan 0.000 0.446 105 V N 1.312 121.263 119.914 0.063 0.000 2.823 105 V HA 0.461 4.581 4.120 0.001 0.000 0.312 105 V C -0.829 175.318 176.094 0.088 0.000 1.072 105 V CA -1.104 61.250 62.300 0.090 0.000 0.937 105 V CB 2.005 33.919 31.823 0.151 0.000 1.013 105 V HN 0.754 nan 8.190 nan 0.000 0.430 106 Q N 3.456 123.280 119.800 0.039 0.000 2.314 106 Q HA 0.611 4.952 4.340 0.001 0.000 0.259 106 Q C -1.114 174.837 176.000 -0.080 0.000 0.951 106 Q CA -0.618 55.175 55.803 -0.016 0.000 0.909 106 Q CB 2.140 30.872 28.738 -0.009 0.000 1.236 106 Q HN 0.653 nan 8.270 nan 0.000 0.444 107 I N 2.496 122.896 120.570 -0.283 0.000 2.412 107 I HA 0.451 4.622 4.170 0.001 0.000 0.296 107 I C -0.152 175.722 176.117 -0.405 0.000 0.987 107 I CA -0.706 60.317 61.300 -0.460 0.000 1.180 107 I CB 1.490 38.832 38.000 -1.097 0.000 1.340 107 I HN 0.507 nan 8.210 nan 0.000 0.455 108 R N 6.581 126.994 120.500 -0.145 0.000 2.502 108 R HA 0.633 4.973 4.340 0.001 0.000 0.300 108 R C -1.575 174.770 176.300 0.075 0.000 0.984 108 R CA -0.316 55.800 56.100 0.026 0.000 0.882 108 R CB 1.294 31.709 30.300 0.191 0.000 1.180 108 R HN 0.615 nan 8.270 nan 0.000 0.444 109 M N 4.504 124.156 119.600 0.087 0.000 2.311 109 M HA 0.445 4.925 4.480 0.001 0.000 0.325 109 M C -0.698 175.722 176.300 0.199 0.000 1.061 109 M CA -0.557 54.829 55.300 0.144 0.000 0.957 109 M CB 2.205 34.931 32.600 0.211 0.000 1.646 109 M HN 0.700 nan 8.290 nan 0.000 0.434 110 Q N 1.563 121.507 119.800 0.239 0.000 2.590 110 Q HA 0.499 4.840 4.340 0.001 0.000 0.295 110 Q C -1.584 174.614 176.000 0.330 0.000 0.973 110 Q CA -1.163 54.802 55.803 0.270 0.000 0.768 110 Q CB 1.649 30.549 28.738 0.270 0.000 1.479 110 Q HN 0.592 nan 8.270 nan 0.000 0.419 111 N N -0.175 118.691 118.700 0.277 0.000 2.530 111 N HA 0.394 5.134 4.740 0.001 0.000 0.273 111 N C -0.723 174.889 175.510 0.170 0.000 1.173 111 N CA 0.328 53.488 53.050 0.184 0.000 0.967 111 N CB 1.471 40.031 38.487 0.121 0.000 1.109 111 N HN 0.638 nan 8.380 nan 0.000 0.453 112 A N 1.509 124.349 122.820 0.034 0.000 2.249 112 A HA 0.475 4.796 4.320 0.001 0.000 0.281 112 A C 1.299 178.923 177.584 0.067 0.000 1.127 112 A CA -0.028 52.104 52.037 0.160 0.000 0.833 112 A CB -0.029 18.922 19.000 -0.082 0.000 1.140 112 A HN 0.714 nan 8.150 nan 0.000 0.502 113 G N -1.358 107.505 108.800 0.105 0.000 2.623 113 G HA2 0.307 4.268 3.960 0.001 0.000 0.214 113 G HA3 0.307 4.268 3.960 0.001 0.000 0.214 113 G C 0.513 175.406 174.900 -0.012 0.000 1.138 113 G CA 1.039 46.167 45.100 0.046 0.000 0.794 113 G HN 1.315 nan 8.290 nan 0.000 0.535 114 V N -1.723 118.161 119.914 -0.050 0.000 2.539 114 V HA 0.584 4.705 4.120 0.001 0.000 0.292 114 V C -2.561 173.433 176.094 -0.167 0.000 1.045 114 V CA -3.084 59.156 62.300 -0.100 0.000 0.945 114 V CB 1.596 33.351 31.823 -0.114 0.000 0.993 114 V HN -0.138 nan 8.190 nan 0.000 0.464 115 P HA 0.194 nan 4.420 nan 0.000 0.268 115 P C 0.071 177.240 177.300 -0.219 0.000 1.205 115 P CA 0.536 63.540 63.100 -0.159 0.000 0.771 115 P CB 0.168 31.810 31.700 -0.097 0.000 0.858 116 D N 0.572 120.820 120.400 -0.254 0.000 2.772 116 D HA -0.209 4.431 4.640 0.001 0.000 0.233 116 D C -0.684 175.389 176.300 -0.378 0.000 1.143 116 D CA 1.129 54.990 54.000 -0.231 0.000 0.700 116 D CB -0.866 39.893 40.800 -0.068 0.000 1.076 116 D HN 0.289 nan 8.370 nan 0.000 0.430 117 R N 0.021 120.109 120.500 -0.687 0.000 2.621 117 R HA 0.648 4.989 4.340 0.001 0.000 0.284 117 R C -1.239 174.533 176.300 -0.880 0.000 0.998 117 R CA -0.524 55.205 56.100 -0.619 0.000 0.895 117 R CB 1.357 31.349 30.300 -0.513 0.000 1.195 117 R HN 0.068 nan 8.270 nan 0.000 0.450 118 Y N 0.422 120.609 120.300 -0.187 0.000 2.512 118 Y HA 0.475 5.026 4.550 0.001 0.000 0.348 118 Y C -0.730 175.009 175.900 -0.269 0.000 0.990 118 Y CA -0.784 57.264 58.100 -0.086 0.000 1.033 118 Y CB 1.583 40.161 38.460 0.196 0.000 1.259 118 Y HN 0.458 nan 8.280 nan 0.000 0.461 119 W N 3.419 124.733 121.300 0.023 0.000 2.496 119 W HA 0.742 5.402 4.660 -0.000 0.000 0.327 119 W C -0.920 175.348 176.519 -0.419 0.000 1.086 119 W CA -0.453 56.702 57.345 -0.316 0.000 1.222 119 W CB 1.230 30.332 29.460 -0.595 0.000 1.304 119 W HN 0.213 nan 8.180 nan 0.000 0.547 120 I N 3.922 124.342 120.570 -0.250 0.000 2.439 120 I HA 0.278 4.449 4.170 0.001 0.000 0.285 120 I C -1.085 174.838 176.117 -0.323 0.000 1.021 120 I CA -0.820 60.337 61.300 -0.237 0.000 1.091 120 I CB 0.681 38.547 38.000 -0.222 0.000 1.242 120 I HN 0.103 nan 8.210 nan 0.000 0.439 121 F N 5.837 125.825 119.950 0.062 0.000 2.420 121 F HA 0.528 5.056 4.527 0.000 0.000 0.342 121 F C 0.107 175.887 175.800 -0.033 0.000 1.113 121 F CA -0.978 57.025 58.000 0.003 0.000 1.059 121 F CB 1.649 40.635 39.000 -0.022 0.000 1.128 121 F HN -0.022 nan 8.300 nan 0.000 0.475 122 V N 4.448 124.463 119.914 0.168 0.000 2.409 122 V HA 0.540 4.660 4.120 0.001 0.000 0.291 122 V C -0.255 175.875 176.094 0.061 0.000 1.020 122 V CA -0.886 61.472 62.300 0.097 0.000 0.848 122 V CB 1.594 33.473 31.823 0.093 0.000 0.990 122 V HN 0.726 nan 8.190 nan 0.000 0.430 123 R N 4.224 124.748 120.500 0.041 0.000 2.670 123 R HA 0.760 5.101 4.340 0.001 0.000 0.289 123 R C -0.855 175.456 176.300 0.018 0.000 0.965 123 R CA -0.427 55.681 56.100 0.012 0.000 0.899 123 R CB 1.359 31.654 30.300 -0.008 0.000 1.173 123 R HN 0.843 nan 8.270 nan 0.000 0.456 124 K N 0.000 120.404 120.400 0.007 0.000 2.780 124 K HA 0.000 4.320 4.320 0.001 0.000 0.191 124 K CA 0.000 56.292 56.287 0.009 0.000 0.838 124 K CB 0.000 32.509 32.500 0.014 0.000 1.064 124 K HN 0.000 nan 8.250 nan 0.000 0.543