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 1by2_1_A DATA FIRST_RESID 0 DATA SEQUENCE AVNDGDMRLA DGGATNQGRV EIFYRGQWGT VcDNLWDLTD ASVVcRALGF DATA SEQUENCE ENATQALGRA AFGQGSGPIM LDEVQcTGTE ASLADcKSLG WLKSNcRHER DATA SEQUENCE DAGVVcTNET XXXXTL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.513 177.584 -0.119 0.000 1.274 0 A CA 0.000 51.994 52.037 -0.072 0.000 0.836 0 A CB 0.000 18.973 19.000 -0.044 0.000 0.831 1 V N 3.208 122.979 119.914 -0.237 0.000 2.513 1 V HA 0.567 4.690 4.120 0.006 0.000 0.299 1 V C -0.179 175.616 176.094 -0.498 0.000 1.035 1 V CA -0.835 61.209 62.300 -0.426 0.000 0.889 1 V CB 1.900 33.287 31.823 -0.727 0.000 0.988 1 V HN 0.817 nan 8.190 nan 0.000 0.440 2 N N 1.397 119.927 118.700 -0.283 0.000 2.402 2 N HA 0.374 5.118 4.740 0.006 0.000 0.294 2 N C -1.125 174.490 175.510 0.174 0.000 1.203 2 N CA -0.797 52.230 53.050 -0.038 0.000 0.838 2 N CB 1.433 39.922 38.487 0.004 0.000 1.306 2 N HN 0.577 nan 8.380 nan 0.000 0.510 3 D N 0.084 120.618 120.400 0.224 0.000 2.533 3 D HA 0.207 4.850 4.640 0.006 0.000 0.236 3 D C 1.376 177.816 176.300 0.234 0.000 1.137 3 D CA 1.388 55.503 54.000 0.192 0.000 0.867 3 D CB 0.229 41.079 40.800 0.084 0.000 1.170 3 D HN 0.799 nan 8.370 nan 0.000 0.474 4 G N 2.349 111.329 108.800 0.299 0.000 2.195 4 G HA2 -0.252 3.712 3.960 0.006 0.000 0.246 4 G HA3 -0.252 3.712 3.960 0.006 0.000 0.246 4 G C 0.117 175.155 174.900 0.231 0.000 0.984 4 G CA -0.159 45.144 45.100 0.338 0.000 0.633 4 G HN 0.529 nan 8.290 nan 0.000 0.525 5 D N 0.952 121.448 120.400 0.161 0.000 2.414 5 D HA 0.581 5.224 4.640 0.006 0.000 0.242 5 D C 0.961 177.405 176.300 0.240 0.000 1.129 5 D CA 0.707 54.793 54.000 0.142 0.000 0.885 5 D CB 0.602 41.422 40.800 0.035 0.000 1.198 5 D HN 0.420 nan 8.370 nan 0.000 0.437 6 M N 1.575 121.381 119.600 0.343 0.000 2.690 6 M HA 0.581 5.065 4.480 0.006 0.000 0.302 6 M C -0.148 176.414 176.300 0.436 0.000 1.234 6 M CA -0.884 54.688 55.300 0.453 0.000 0.853 6 M CB 2.785 35.568 32.600 0.306 0.000 1.748 6 M HN 0.292 nan 8.290 nan 0.000 0.469 7 R N 0.470 121.181 120.500 0.350 0.000 2.692 7 R HA 0.753 5.097 4.340 0.006 0.000 0.269 7 R C -2.240 174.108 176.300 0.080 0.000 1.030 7 R CA -0.967 55.209 56.100 0.128 0.000 0.882 7 R CB 1.244 31.477 30.300 -0.112 0.000 1.250 7 R HN 0.673 nan 8.270 nan 0.000 0.465 8 L N 1.502 122.739 121.223 0.025 0.000 2.317 8 L HA 0.833 5.177 4.340 0.006 0.000 0.281 8 L C -0.251 176.565 176.870 -0.090 0.000 1.024 8 L CA -0.925 53.897 54.840 -0.031 0.000 0.810 8 L CB 1.815 43.843 42.059 -0.053 0.000 1.240 8 L HN 0.928 nan 8.230 nan 0.000 0.427 9 A N 1.181 123.935 122.820 -0.110 0.000 2.469 9 A HA 0.628 4.951 4.320 0.006 0.000 0.299 9 A C -0.370 177.146 177.584 -0.114 0.000 1.098 9 A CA -0.428 51.544 52.037 -0.108 0.000 0.737 9 A CB 1.216 20.164 19.000 -0.087 0.000 1.312 9 A HN 0.813 nan 8.150 nan 0.000 0.414 10 D N -0.077 120.276 120.400 -0.078 0.000 2.911 10 D HA -0.173 4.471 4.640 0.006 0.000 0.227 10 D C 1.043 177.316 176.300 -0.045 0.000 1.164 10 D CA 1.897 55.880 54.000 -0.028 0.000 0.782 10 D CB -1.399 39.424 40.800 0.038 0.000 1.094 10 D HN 0.933 nan 8.370 nan 0.000 0.425 11 G N -1.244 107.437 108.800 -0.198 0.000 2.838 11 G HA2 0.371 4.334 3.960 0.006 0.000 0.210 11 G HA3 0.371 4.334 3.960 0.006 0.000 0.210 11 G C 1.443 176.283 174.900 -0.100 0.000 1.153 11 G CA 0.899 45.804 45.100 -0.326 0.000 0.778 11 G HN 0.839 nan 8.290 nan 0.000 0.539 12 G N 0.198 108.965 108.800 -0.056 0.000 4.890 12 G HA2 0.021 3.984 3.960 0.006 0.000 0.221 12 G HA3 0.021 3.984 3.960 0.006 0.000 0.221 12 G C 0.882 175.761 174.900 -0.035 0.000 1.472 12 G CA 0.556 45.645 45.100 -0.019 0.000 0.962 12 G HN 1.448 nan 8.290 nan 0.000 0.671 13 A N -0.086 122.704 122.820 -0.051 0.000 2.259 13 A HA 0.705 5.028 4.320 0.006 0.000 0.278 13 A C 1.671 179.214 177.584 -0.068 0.000 1.107 13 A CA 1.507 53.515 52.037 -0.048 0.000 0.828 13 A CB 0.508 19.476 19.000 -0.055 0.000 1.111 13 A HN 1.709 nan 8.150 nan 0.000 0.498 14 T N -1.607 112.933 114.554 -0.023 0.000 3.081 14 T HA -0.050 4.303 4.350 0.006 0.000 0.255 14 T C 0.690 175.385 174.700 -0.008 0.000 1.113 14 T CA 0.805 62.922 62.100 0.028 0.000 1.082 14 T CB -0.361 68.587 68.868 0.134 0.000 0.939 14 T HN 0.721 nan 8.240 nan 0.000 0.506 15 N N 2.130 120.699 118.700 -0.218 0.000 2.295 15 N HA 0.066 4.810 4.740 0.006 0.000 0.221 15 N C 0.005 175.231 175.510 -0.473 0.000 1.129 15 N CA -0.461 52.168 53.050 -0.702 0.000 0.836 15 N CB -0.023 37.877 38.487 -0.979 0.000 1.040 15 N HN 0.844 nan 8.380 nan 0.000 0.494 16 Q N -2.176 117.425 119.800 -0.331 0.000 2.527 16 Q HA 0.645 4.988 4.340 0.006 0.000 0.280 16 Q C -0.948 174.672 176.000 -0.634 0.000 0.977 16 Q CA -1.014 54.556 55.803 -0.388 0.000 0.837 16 Q CB 1.716 30.285 28.738 -0.282 0.000 1.454 16 Q HN 0.045 nan 8.270 nan 0.000 0.387 17 G N 0.743 108.943 108.800 -1.001 0.000 2.359 17 G HA2 0.152 4.116 3.960 0.006 0.000 0.293 17 G HA3 0.152 4.116 3.960 0.006 0.000 0.293 17 G C -1.893 172.728 174.900 -0.465 0.000 1.300 17 G CA -0.879 43.566 45.100 -1.092 0.000 0.888 17 G HN 0.713 nan 8.290 nan 0.000 0.541 18 R N -0.151 120.263 120.500 -0.143 0.000 2.438 18 R HA 0.500 4.843 4.340 0.006 0.000 0.287 18 R C -0.068 176.241 176.300 0.016 0.000 1.077 18 R CA -0.402 55.737 56.100 0.064 0.000 1.034 18 R CB 0.754 31.112 30.300 0.096 0.000 0.993 18 R HN 0.348 nan 8.270 nan 0.000 0.459 19 V N 5.003 124.929 119.914 0.019 0.000 2.488 19 V HA 0.127 4.250 4.120 0.006 0.000 0.277 19 V C 0.083 176.234 176.094 0.096 0.000 1.046 19 V CA 0.254 62.587 62.300 0.055 0.000 0.986 19 V CB 1.041 32.874 31.823 0.018 0.000 0.989 19 V HN 0.829 nan 8.190 nan 0.000 0.475 20 E N 4.387 124.702 120.200 0.191 0.000 2.238 20 E HA 0.679 5.033 4.350 0.006 0.000 0.267 20 E C -0.909 176.019 176.600 0.545 0.000 0.887 20 E CA -0.726 55.873 56.400 0.331 0.000 0.769 20 E CB 3.289 33.158 29.700 0.282 0.000 1.187 20 E HN 0.593 nan 8.360 nan 0.000 0.416 21 I N 2.176 123.070 120.570 0.540 0.000 2.769 21 I HA 0.423 4.596 4.170 0.006 0.000 0.298 21 I C -1.549 174.615 176.117 0.078 0.000 1.128 21 I CA -0.986 60.543 61.300 0.382 0.000 1.031 21 I CB 1.484 39.679 38.000 0.326 0.000 1.235 21 I HN 0.505 nan 8.210 nan 0.000 0.423 22 F N 7.530 127.144 119.950 -0.561 0.000 2.399 22 F HA 0.553 5.085 4.527 0.008 0.000 0.334 22 F C -1.599 173.970 175.800 -0.385 0.000 1.097 22 F CA -0.146 57.318 58.000 -0.894 0.000 1.076 22 F CB 1.076 39.258 39.000 -1.364 0.000 1.162 22 F HN 0.434 nan 8.300 nan 0.000 0.495 23 Y N 5.424 124.918 120.300 -1.343 0.000 2.348 23 Y HA 0.325 4.876 4.550 0.002 0.000 0.321 23 Y C -0.152 175.060 175.900 -1.146 0.000 1.163 23 Y CA -1.580 55.803 58.100 -1.196 0.000 1.070 23 Y CB 0.923 38.603 38.460 -1.299 0.000 1.250 23 Y HN 0.743 nan 8.280 nan 0.000 0.425 24 R N 4.292 123.930 120.500 -1.436 0.000 3.301 24 R HA -0.236 4.107 4.340 0.006 0.000 0.249 24 R C 0.972 176.829 176.300 -0.738 0.000 0.964 24 R CA 1.432 56.921 56.100 -1.019 0.000 0.653 24 R CB -1.647 27.987 30.300 -1.111 0.000 1.043 24 R HN 1.574 nan 8.270 nan 0.000 0.454 25 G N -0.922 107.357 108.800 -0.868 0.000 2.194 25 G HA2 -0.336 3.627 3.960 0.006 0.000 0.236 25 G HA3 -0.336 3.627 3.960 0.006 0.000 0.236 25 G C -0.088 174.608 174.900 -0.341 0.000 0.987 25 G CA 0.474 45.359 45.100 -0.358 0.000 0.635 25 G HN 0.647 nan 8.290 nan 0.000 0.520 26 Q N -1.329 118.048 119.800 -0.706 0.000 2.456 26 Q HA 0.671 5.015 4.340 0.006 0.000 0.283 26 Q C -1.247 174.557 176.000 -0.328 0.000 1.084 26 Q CA -1.399 54.240 55.803 -0.273 0.000 0.801 26 Q CB 1.395 30.071 28.738 -0.104 0.000 1.434 26 Q HN 0.247 nan 8.270 nan 0.000 0.419 27 W N 0.159 121.493 121.300 0.057 0.000 2.496 27 W HA 0.747 5.412 4.660 0.008 0.000 0.327 27 W C 0.293 176.871 176.519 0.099 0.000 1.086 27 W CA -0.014 57.409 57.345 0.129 0.000 1.222 27 W CB 2.199 31.761 29.460 0.171 0.000 1.304 27 W HN 0.922 nan 8.180 nan 0.000 0.547 28 G N 0.263 109.277 108.800 0.356 0.000 2.788 28 G HA2 0.644 4.607 3.960 0.006 0.000 0.293 28 G HA3 0.644 4.607 3.960 0.006 0.000 0.293 28 G C -0.847 174.214 174.900 0.268 0.000 1.392 28 G CA -0.788 44.475 45.100 0.273 0.000 0.810 28 G HN 0.407 nan 8.290 nan 0.000 0.508 29 T N -2.999 111.682 114.554 0.212 0.000 2.889 29 T HA 0.744 5.098 4.350 0.006 0.000 0.278 29 T C -0.718 173.997 174.700 0.024 0.000 0.995 29 T CA -0.770 61.409 62.100 0.133 0.000 0.966 29 T CB 1.677 70.645 68.868 0.167 0.000 1.237 29 T HN 0.685 nan 8.240 nan 0.000 0.591 30 V N 0.375 120.239 119.914 -0.083 0.000 2.540 30 V HA 0.420 4.544 4.120 0.006 0.000 0.302 30 V C 0.407 176.356 176.094 -0.241 0.000 1.035 30 V CA -1.224 60.968 62.300 -0.180 0.000 0.873 30 V CB 1.325 32.956 31.823 -0.320 0.000 0.992 30 V HN 1.287 nan 8.190 nan 0.000 0.428 31 c N 4.179 122.675 118.600 -0.173 0.000 2.652 31 c HA 0.228 4.801 4.570 0.006 0.000 0.412 31 c C 1.686 175.684 174.090 -0.153 0.000 1.294 31 c CA 0.079 56.319 56.329 -0.148 0.000 2.127 31 c CB 0.131 42.585 42.510 -0.093 0.000 2.691 31 c HN 1.057 nan 8.230 nan 0.000 0.615 32 D N 2.650 122.975 120.400 -0.124 0.000 2.363 32 D HA -0.059 4.585 4.640 0.006 0.000 0.226 32 D C 0.121 176.479 176.300 0.098 0.000 1.020 32 D CA 0.305 54.279 54.000 -0.042 0.000 0.892 32 D CB -0.726 40.052 40.800 -0.036 0.000 0.900 32 D HN 0.448 nan 8.370 nan 0.000 0.531 33 N N 1.636 120.369 118.700 0.054 0.000 2.434 33 N HA 0.049 4.793 4.740 0.006 0.000 0.268 33 N C 0.957 176.532 175.510 0.108 0.000 1.256 33 N CA 0.162 53.251 53.050 0.064 0.000 0.914 33 N CB 0.701 39.204 38.487 0.026 0.000 1.088 33 N HN 0.233 nan 8.380 nan 0.000 0.478 34 L N -0.871 120.417 121.223 0.107 0.000 4.759 34 L HA -0.219 4.124 4.340 0.006 0.000 0.419 34 L C 0.181 177.141 176.870 0.149 0.000 1.093 34 L CA 0.375 55.272 54.840 0.095 0.000 1.037 34 L CB -1.318 40.775 42.059 0.057 0.000 2.095 34 L HN 0.669 nan 8.230 nan 0.000 0.739 35 W N 4.605 125.900 121.300 -0.009 0.000 2.381 35 W HA 0.270 4.933 4.660 0.005 0.000 0.321 35 W C 0.489 177.009 176.519 0.002 0.000 1.407 35 W CA 0.973 58.316 57.345 -0.002 0.000 1.274 35 W CB 0.512 29.977 29.460 0.008 0.000 1.310 35 W HN 0.336 nan 8.180 nan 0.000 0.551 36 D N 3.009 123.141 120.400 -0.447 0.000 2.714 36 D HA 0.144 4.787 4.640 0.006 0.000 0.278 36 D C 0.405 176.411 176.300 -0.491 0.000 1.102 36 D CA -0.751 53.038 54.000 -0.352 0.000 1.108 36 D CB 0.515 41.204 40.800 -0.186 0.000 1.444 36 D HN 0.256 nan 8.370 nan 0.000 0.568 37 L N -0.313 120.747 121.223 -0.271 0.000 2.141 37 L HA -0.032 4.312 4.340 0.006 0.000 0.209 37 L C 1.914 178.646 176.870 -0.230 0.000 1.094 37 L CA 1.929 56.637 54.840 -0.221 0.000 0.763 37 L CB -0.683 41.306 42.059 -0.116 0.000 0.908 37 L HN 0.605 nan 8.230 nan 0.000 0.437 38 T N -1.051 113.370 114.554 -0.222 0.000 2.821 38 T HA -0.128 4.226 4.350 0.006 0.000 0.267 38 T C 1.403 175.956 174.700 -0.245 0.000 1.046 38 T CA 1.339 63.331 62.100 -0.180 0.000 1.139 38 T CB -0.256 68.531 68.868 -0.135 0.000 0.871 38 T HN 0.348 nan 8.240 nan 0.000 0.454 39 D N 1.560 121.708 120.400 -0.420 0.000 2.097 39 D HA 0.016 4.659 4.640 0.006 0.000 0.197 39 D C 2.401 178.365 176.300 -0.560 0.000 0.984 39 D CA 1.224 54.884 54.000 -0.567 0.000 0.826 39 D CB -0.535 39.626 40.800 -1.065 0.000 0.973 39 D HN 0.385 nan 8.370 nan 0.000 0.460 40 A N 0.977 123.398 122.820 -0.665 0.000 1.940 40 A HA -0.186 4.137 4.320 0.006 0.000 0.219 40 A C 2.310 179.853 177.584 -0.068 0.000 1.176 40 A CA 2.428 54.312 52.037 -0.254 0.000 0.631 40 A CB -0.688 18.209 19.000 -0.172 0.000 0.814 40 A HN 0.329 nan 8.150 nan 0.000 0.446 41 S N -0.640 115.002 115.700 -0.097 0.000 2.423 41 S HA -0.079 4.394 4.470 0.006 0.000 0.231 41 S C 1.715 176.320 174.600 0.009 0.000 1.014 41 S CA 1.275 59.461 58.200 -0.024 0.000 0.965 41 S CB -0.668 62.511 63.200 -0.035 0.000 0.785 41 S HN 0.225 nan 8.310 nan 0.000 0.495 42 V N 1.591 121.496 119.914 -0.014 0.000 2.358 42 V HA -0.111 4.013 4.120 0.006 0.000 0.246 42 V C 2.667 178.809 176.094 0.081 0.000 1.047 42 V CA 1.602 63.916 62.300 0.024 0.000 1.035 42 V CB -0.627 31.200 31.823 0.007 0.000 0.658 42 V HN 0.477 nan 8.190 nan 0.000 0.452 43 V N -1.045 118.939 119.914 0.116 0.000 2.261 43 V HA -0.290 3.834 4.120 0.006 0.000 0.246 43 V C 2.542 178.748 176.094 0.186 0.000 1.047 43 V CA 2.276 64.686 62.300 0.182 0.000 1.015 43 V CB -0.839 31.142 31.823 0.263 0.000 0.642 43 V HN 0.623 nan 8.190 nan 0.000 0.446 44 c N 0.072 118.780 118.600 0.181 0.000 2.413 44 c HA -0.176 4.397 4.570 0.006 0.000 0.276 44 c C 2.934 177.178 174.090 0.256 0.000 1.236 44 c CA 1.163 57.647 56.329 0.259 0.000 1.735 44 c CB -1.251 41.366 42.510 0.178 0.000 2.031 44 c HN 0.504 nan 8.230 nan 0.000 0.474 45 R N 1.020 121.608 120.500 0.147 0.000 2.096 45 R HA -0.083 4.260 4.340 0.006 0.000 0.235 45 R C 2.380 178.718 176.300 0.064 0.000 1.127 45 R CA 1.520 57.676 56.100 0.094 0.000 0.968 45 R CB -0.524 29.812 30.300 0.060 0.000 0.861 45 R HN 0.566 nan 8.270 nan 0.000 0.440 46 A N 1.298 124.168 122.820 0.082 0.000 1.933 46 A HA -0.080 4.244 4.320 0.006 0.000 0.218 46 A C 1.978 179.593 177.584 0.051 0.000 1.175 46 A CA 1.044 53.123 52.037 0.069 0.000 0.628 46 A CB -0.362 18.696 19.000 0.097 0.000 0.814 46 A HN 0.186 nan 8.150 nan 0.000 0.444 47 L N -1.030 120.243 121.223 0.084 0.000 2.627 47 L HA 0.180 4.523 4.340 0.006 0.000 0.233 47 L C 1.501 178.222 176.870 -0.247 0.000 1.144 47 L CA 0.502 55.359 54.840 0.028 0.000 0.892 47 L CB -0.399 41.785 42.059 0.209 0.000 1.039 47 L HN 0.608 nan 8.230 nan 0.000 0.442 48 G N -0.418 108.257 108.800 -0.208 0.000 2.132 48 G HA2 -0.274 3.690 3.960 0.006 0.000 0.234 48 G HA3 -0.274 3.690 3.960 0.006 0.000 0.234 48 G C -0.067 174.558 174.900 -0.459 0.000 0.989 48 G CA -0.415 44.482 45.100 -0.338 0.000 0.676 48 G HN 0.179 nan 8.290 nan 0.000 0.522 49 F N -0.047 119.914 119.950 0.019 0.000 2.450 49 F HA 0.583 5.113 4.527 0.005 0.000 0.328 49 F C 1.581 177.389 175.800 0.014 0.000 1.068 49 F CA -0.797 57.212 58.000 0.015 0.000 1.007 49 F CB 0.884 39.894 39.000 0.017 0.000 1.251 49 F HN 0.004 nan 8.300 nan 0.000 0.492 50 E N 0.037 120.363 120.200 0.210 0.000 2.106 50 E HA -0.118 4.236 4.350 0.006 0.000 0.192 50 E C 0.232 176.890 176.600 0.096 0.000 0.984 50 E CA 0.965 57.432 56.400 0.112 0.000 0.806 50 E CB 0.134 29.884 29.700 0.083 0.000 0.750 50 E HN 0.407 nan 8.360 nan 0.000 0.458 51 N N -2.145 116.621 118.700 0.110 0.000 3.261 51 N HA 0.306 5.049 4.740 0.006 0.000 0.248 51 N C -2.001 173.540 175.510 0.051 0.000 1.498 51 N CA -0.206 52.883 53.050 0.066 0.000 0.884 51 N CB 1.118 39.626 38.487 0.036 0.000 1.428 51 N HN -0.016 nan 8.380 nan 0.000 0.517 52 A N -0.621 122.212 122.820 0.022 0.000 2.312 52 A HA 0.566 4.889 4.320 0.006 0.000 0.328 52 A C 0.883 178.466 177.584 -0.001 0.000 1.158 52 A CA 0.270 52.311 52.037 0.007 0.000 0.821 52 A CB 0.379 19.378 19.000 -0.002 0.000 1.170 52 A HN 0.732 nan 8.150 nan 0.000 0.490 53 T N -1.070 113.484 114.554 0.000 0.000 2.990 53 T HA 0.312 4.666 4.350 0.006 0.000 0.249 53 T C 0.432 175.139 174.700 0.013 0.000 1.039 53 T CA 0.390 62.492 62.100 0.003 0.000 1.036 53 T CB -0.026 68.843 68.868 0.002 0.000 0.994 53 T HN 0.653 nan 8.240 nan 0.000 0.489 54 Q N 0.059 119.879 119.800 0.033 0.000 2.340 54 Q HA 0.702 5.045 4.340 0.006 0.000 0.276 54 Q C -1.863 174.198 176.000 0.100 0.000 1.048 54 Q CA -0.905 54.932 55.803 0.057 0.000 0.832 54 Q CB 2.568 31.352 28.738 0.077 0.000 1.373 54 Q HN 0.368 nan 8.270 nan 0.000 0.409 55 A N 3.276 126.153 122.820 0.095 0.000 2.267 55 A HA 0.705 5.029 4.320 0.006 0.000 0.315 55 A C -1.015 176.748 177.584 0.298 0.000 1.297 55 A CA -0.421 51.724 52.037 0.180 0.000 0.865 55 A CB 0.292 19.223 19.000 -0.115 0.000 1.165 55 A HN 0.635 nan 8.150 nan 0.000 0.513 56 L N 2.416 123.875 121.223 0.394 0.000 2.331 56 L HA 0.818 5.161 4.340 0.006 0.000 0.275 56 L C 0.870 177.852 176.870 0.187 0.000 1.022 56 L CA -0.571 54.405 54.840 0.227 0.000 0.812 56 L CB 2.147 44.276 42.059 0.116 0.000 1.257 56 L HN 0.769 nan 8.230 nan 0.000 0.435 57 G N -0.371 108.482 108.800 0.089 0.000 3.211 57 G HA2 0.513 4.477 3.960 0.006 0.000 0.262 57 G HA3 0.513 4.477 3.960 0.006 0.000 0.262 57 G C -0.530 174.358 174.900 -0.019 0.000 1.352 57 G CA -0.728 44.386 45.100 0.022 0.000 1.004 57 G HN 0.486 nan 8.290 nan 0.000 0.559 58 R N -1.268 119.218 120.500 -0.024 0.000 3.416 58 R HA -0.173 4.171 4.340 0.006 0.000 0.263 58 R C 0.941 177.221 176.300 -0.033 0.000 1.053 58 R CA 1.084 57.168 56.100 -0.026 0.000 0.705 58 R CB -2.634 27.652 30.300 -0.023 0.000 1.124 58 R HN 2.370 nan 8.270 nan 0.000 0.444 59 A N -1.617 121.187 122.820 -0.027 0.000 2.560 59 A HA -0.187 4.136 4.320 0.006 0.000 0.299 59 A C 1.783 179.333 177.584 -0.056 0.000 1.484 59 A CA 1.686 53.717 52.037 -0.010 0.000 0.749 59 A CB -1.472 17.535 19.000 0.012 0.000 1.072 59 A HN 1.138 nan 8.150 nan 0.000 0.426 60 A N -0.901 121.843 122.820 -0.127 0.000 1.972 60 A HA 0.215 4.538 4.320 0.006 0.000 0.219 60 A C 1.076 178.368 177.584 -0.485 0.000 1.169 60 A CA 1.850 53.689 52.037 -0.330 0.000 0.635 60 A CB -0.318 18.403 19.000 -0.466 0.000 0.810 60 A HN 1.173 nan 8.150 nan 0.000 0.446 61 F N -0.118 119.830 119.950 -0.004 0.000 2.850 61 F HA 0.483 5.013 4.527 0.005 0.000 0.306 61 F C 1.167 176.962 175.800 -0.009 0.000 1.162 61 F CA 0.166 58.163 58.000 -0.005 0.000 1.327 61 F CB -0.019 38.978 39.000 -0.005 0.000 0.953 61 F HN 0.392 nan 8.300 nan 0.000 0.507 62 G N 0.766 109.614 108.800 0.081 0.000 2.712 62 G HA2 -0.181 3.782 3.960 0.006 0.000 0.686 62 G HA3 -0.181 3.782 3.960 0.006 0.000 0.686 62 G C -0.719 174.214 174.900 0.055 0.000 1.321 62 G CA -1.131 44.002 45.100 0.055 0.000 0.813 62 G HN 0.212 nan 8.290 nan 0.000 0.599 63 Q N 0.183 120.003 119.800 0.033 0.000 2.293 63 Q HA 0.518 4.861 4.340 0.006 0.000 0.251 63 Q C 1.100 177.089 176.000 -0.018 0.000 0.930 63 Q CA 0.152 55.980 55.803 0.040 0.000 0.893 63 Q CB 1.347 30.109 28.738 0.040 0.000 1.215 63 Q HN 0.986 nan 8.270 nan 0.000 0.425 64 G N 0.922 109.707 108.800 -0.025 0.000 2.543 64 G HA2 0.508 4.471 3.960 0.006 0.000 0.267 64 G HA3 0.508 4.471 3.960 0.006 0.000 0.267 64 G C -0.539 174.037 174.900 -0.541 0.000 1.406 64 G CA -0.346 44.676 45.100 -0.131 0.000 1.048 64 G HN 0.526 nan 8.290 nan 0.000 0.548 65 S N -2.481 112.966 115.700 -0.422 0.000 2.732 65 S HA 0.849 5.322 4.470 0.006 0.000 0.293 65 S C 0.251 174.787 174.600 -0.107 0.000 1.159 65 S CA 0.329 58.265 58.200 -0.440 0.000 0.847 65 S CB 1.413 64.513 63.200 -0.167 0.000 1.169 65 S HN 2.147 nan 8.310 nan 0.000 0.501 66 G N 1.596 110.426 108.800 0.050 0.000 2.760 66 G HA2 -0.090 3.873 3.960 0.006 0.000 0.246 66 G HA3 -0.090 3.873 3.960 0.006 0.000 0.246 66 G C -3.287 171.786 174.900 0.289 0.000 1.359 66 G CA -0.773 44.429 45.100 0.170 0.000 0.861 66 G HN 0.576 nan 8.290 nan 0.000 0.541 67 P HA 0.518 nan 4.420 nan 0.000 0.274 67 P C -0.410 176.950 177.300 0.099 0.000 1.237 67 P CA -0.421 62.757 63.100 0.130 0.000 0.793 67 P CB 0.855 32.611 31.700 0.094 0.000 0.977 68 I N 2.757 123.319 120.570 -0.012 0.000 2.322 68 I HA 0.059 4.232 4.170 0.006 0.000 0.292 68 I C 1.886 178.016 176.117 0.021 0.000 1.060 68 I CA 0.158 61.422 61.300 -0.060 0.000 1.309 68 I CB 0.056 37.964 38.000 -0.153 0.000 1.415 68 I HN 0.229 nan 8.210 nan 0.000 0.492 69 M N 5.449 125.094 119.600 0.075 0.000 2.160 69 M HA 0.117 4.601 4.480 0.006 0.000 0.264 69 M C 0.518 176.842 176.300 0.041 0.000 1.073 69 M CA 1.455 56.846 55.300 0.152 0.000 1.142 69 M CB -0.400 32.369 32.600 0.283 0.000 1.358 69 M HN 0.285 nan 8.290 nan 0.000 0.422 70 L N -0.739 120.450 121.223 -0.056 0.000 2.350 70 L HA 0.516 4.860 4.340 0.006 0.000 0.260 70 L C -1.057 175.752 176.870 -0.101 0.000 1.015 70 L CA -0.851 53.894 54.840 -0.158 0.000 0.821 70 L CB 2.401 44.312 42.059 -0.248 0.000 1.370 70 L HN -0.022 nan 8.230 nan 0.000 0.416 71 D N 0.040 120.386 120.400 -0.090 0.000 2.654 71 D HA 0.197 4.841 4.640 0.006 0.000 0.231 71 D C -0.976 175.310 176.300 -0.025 0.000 1.239 71 D CA -0.272 53.699 54.000 -0.048 0.000 0.790 71 D CB 1.650 42.419 40.800 -0.052 0.000 1.480 71 D HN 0.597 nan 8.370 nan 0.000 0.442 72 E N 0.291 120.501 120.200 0.016 0.000 2.297 72 E HA -0.132 4.221 4.350 0.006 0.000 0.228 72 E C -0.373 176.242 176.600 0.025 0.000 1.213 72 E CA 0.251 56.667 56.400 0.026 0.000 0.712 72 E CB -1.151 28.549 29.700 -0.001 0.000 1.202 72 E HN 0.186 nan 8.360 nan 0.000 0.376 73 V N 1.841 121.802 119.914 0.078 0.000 2.521 73 V HA -0.015 4.109 4.120 0.006 0.000 0.286 73 V C 0.755 176.866 176.094 0.029 0.000 1.034 73 V CA 0.542 62.880 62.300 0.064 0.000 1.045 73 V CB 1.204 33.138 31.823 0.184 0.000 0.974 73 V HN 0.210 nan 8.190 nan 0.000 0.480 74 Q N 3.871 123.661 119.800 -0.016 0.000 2.558 74 Q HA 0.337 4.680 4.340 0.006 0.000 0.252 74 Q C -0.827 175.144 176.000 -0.048 0.000 1.015 74 Q CA -0.234 55.547 55.803 -0.036 0.000 0.720 74 Q CB 1.604 30.323 28.738 -0.031 0.000 1.215 74 Q HN 0.807 nan 8.270 nan 0.000 0.500 75 c N 0.897 119.457 118.600 -0.065 0.000 2.398 75 c HA 0.361 4.935 4.570 0.006 0.000 0.364 75 c C 2.117 176.172 174.090 -0.058 0.000 1.219 75 c CA -0.219 56.074 56.329 -0.060 0.000 2.312 75 c CB 0.916 43.382 42.510 -0.072 0.000 2.428 75 c HN 0.808 nan 8.230 nan 0.000 0.564 76 T N -1.684 112.845 114.554 -0.042 0.000 3.067 76 T HA 0.312 4.665 4.350 0.006 0.000 0.257 76 T C 1.347 176.025 174.700 -0.038 0.000 1.105 76 T CA 1.110 63.188 62.100 -0.036 0.000 1.104 76 T CB 0.033 68.886 68.868 -0.025 0.000 0.925 76 T HN 1.631 nan 8.240 nan 0.000 0.498 77 G N 1.017 109.794 108.800 -0.039 0.000 2.238 77 G HA2 -0.276 3.688 3.960 0.006 0.000 0.217 77 G HA3 -0.276 3.688 3.960 0.006 0.000 0.217 77 G C 1.018 175.907 174.900 -0.018 0.000 0.996 77 G CA 0.695 45.774 45.100 -0.036 0.000 0.632 77 G HN 1.042 nan 8.290 nan 0.000 0.503 78 T N -0.741 113.805 114.554 -0.012 0.000 3.069 78 T HA 0.490 4.843 4.350 0.006 0.000 0.252 78 T C 0.553 175.255 174.700 0.004 0.000 1.053 78 T CA 0.767 62.866 62.100 -0.003 0.000 0.964 78 T CB 0.506 69.372 68.868 -0.003 0.000 1.005 78 T HN 0.362 nan 8.240 nan 0.000 0.532 79 E N 0.957 121.159 120.200 0.004 0.000 2.373 79 E HA 0.624 4.978 4.350 0.006 0.000 0.263 79 E C 1.170 177.786 176.600 0.027 0.000 1.073 79 E CA 0.185 56.593 56.400 0.014 0.000 0.894 79 E CB 0.776 30.482 29.700 0.009 0.000 1.008 79 E HN 0.259 nan 8.360 nan 0.000 0.420 80 A N 1.824 124.666 122.820 0.037 0.000 2.016 80 A HA 0.061 4.384 4.320 0.006 0.000 0.217 80 A C 0.954 178.579 177.584 0.068 0.000 1.162 80 A CA 0.981 53.047 52.037 0.048 0.000 0.662 80 A CB 0.230 19.258 19.000 0.048 0.000 0.812 80 A HN 0.349 nan 8.150 nan 0.000 0.450 81 S N -2.545 113.199 115.700 0.072 0.000 2.596 81 S HA 0.501 4.974 4.470 0.006 0.000 0.270 81 S C 0.388 175.033 174.600 0.074 0.000 1.155 81 S CA -0.609 57.649 58.200 0.097 0.000 0.827 81 S CB 0.405 63.682 63.200 0.128 0.000 1.130 81 S HN 0.171 nan 8.310 nan 0.000 0.467 82 L N 2.134 123.411 121.223 0.088 0.000 2.265 82 L HA 0.012 4.356 4.340 0.006 0.000 0.215 82 L C 2.733 179.561 176.870 -0.070 0.000 1.117 82 L CA 1.430 56.295 54.840 0.042 0.000 0.782 82 L CB -0.753 41.366 42.059 0.100 0.000 0.914 82 L HN 0.850 nan 8.230 nan 0.000 0.441 83 A N -0.327 122.475 122.820 -0.030 0.000 2.070 83 A HA -0.195 4.128 4.320 0.006 0.000 0.220 83 A C 1.671 179.220 177.584 -0.058 0.000 1.159 83 A CA 1.655 53.641 52.037 -0.086 0.000 0.656 83 A CB -0.287 18.894 19.000 0.301 0.000 0.800 83 A HN 0.374 nan 8.150 nan 0.000 0.453 84 D N -1.147 119.249 120.400 -0.006 0.000 2.339 84 D HA 0.127 4.770 4.640 0.006 0.000 0.217 84 D C 0.233 176.515 176.300 -0.031 0.000 1.050 84 D CA 0.118 54.117 54.000 -0.001 0.000 0.856 84 D CB -0.138 40.679 40.800 0.028 0.000 0.922 84 D HN 0.355 nan 8.370 nan 0.000 0.518 85 c N 1.158 119.723 118.600 -0.058 0.000 2.362 85 c HA 0.273 4.846 4.570 0.006 0.000 0.363 85 c C 0.840 174.879 174.090 -0.086 0.000 1.220 85 c CA -1.145 55.149 56.329 -0.058 0.000 2.379 85 c CB 1.471 43.953 42.510 -0.048 0.000 2.351 85 c HN 0.105 nan 8.230 nan 0.000 0.582 86 K N 1.248 121.608 120.400 -0.067 0.000 2.350 86 K HA 0.401 4.724 4.320 0.006 0.000 0.279 86 K C 0.184 176.733 176.600 -0.085 0.000 1.027 86 K CA 0.404 56.649 56.287 -0.071 0.000 0.969 86 K CB 0.484 32.956 32.500 -0.048 0.000 0.954 86 K HN 1.021 nan 8.250 nan 0.000 0.474 87 S N 2.712 118.347 115.700 -0.109 0.000 2.800 87 S HA 0.243 4.716 4.470 0.006 0.000 0.293 87 S C 0.468 175.006 174.600 -0.104 0.000 1.209 87 S CA -0.974 57.157 58.200 -0.115 0.000 0.884 87 S CB 0.343 63.430 63.200 -0.189 0.000 1.244 87 S HN 0.539 nan 8.310 nan 0.000 0.540 88 L N 1.353 122.514 121.223 -0.102 0.000 2.558 88 L HA 0.481 4.824 4.340 0.006 0.000 0.225 88 L C 1.249 178.066 176.870 -0.088 0.000 1.128 88 L CA 0.820 55.615 54.840 -0.076 0.000 0.868 88 L CB -0.585 41.441 42.059 -0.056 0.000 1.006 88 L HN 1.150 nan 8.230 nan 0.000 0.454 89 G N -1.528 107.179 108.800 -0.155 0.000 2.587 89 G HA2 -0.185 3.779 3.960 0.006 0.000 0.686 89 G HA3 -0.185 3.779 3.960 0.006 0.000 0.686 89 G C -1.100 173.696 174.900 -0.174 0.000 1.236 89 G CA -1.072 43.930 45.100 -0.164 0.000 0.820 89 G HN 0.085 nan 8.290 nan 0.000 0.645 90 W N 1.515 122.694 121.300 -0.203 0.000 2.347 90 W HA 0.416 5.076 4.660 0.001 0.000 0.333 90 W C 1.791 178.202 176.519 -0.180 0.000 1.383 90 W CA 0.897 58.050 57.345 -0.320 0.000 1.283 90 W CB 0.085 29.125 29.460 -0.701 0.000 1.253 90 W HN 0.866 nan 8.180 nan 0.000 0.563 91 L N 0.734 122.044 121.223 0.146 0.000 4.884 91 L HA -0.318 4.025 4.340 0.006 0.000 0.430 91 L C 0.568 177.463 176.870 0.041 0.000 1.087 91 L CA 0.574 55.471 54.840 0.094 0.000 1.033 91 L CB -1.482 40.645 42.059 0.114 0.000 2.030 91 L HN 0.402 nan 8.230 nan 0.000 0.762 92 K N 1.089 121.496 120.400 0.011 0.000 2.268 92 K HA 0.660 4.984 4.320 0.006 0.000 0.276 92 K C -0.321 176.264 176.600 -0.024 0.000 1.080 92 K CA 0.272 56.555 56.287 -0.007 0.000 0.910 92 K CB 1.421 33.912 32.500 -0.015 0.000 1.163 92 K HN 0.134 nan 8.250 nan 0.000 0.465 93 S N 3.344 119.031 115.700 -0.022 0.000 2.586 93 S HA 0.321 4.794 4.470 0.006 0.000 0.277 93 S C -0.984 173.597 174.600 -0.031 0.000 1.131 93 S CA -0.770 57.410 58.200 -0.033 0.000 0.848 93 S CB 0.664 63.835 63.200 -0.049 0.000 1.091 93 S HN 0.618 nan 8.310 nan 0.000 0.453 94 N N 0.839 119.519 118.700 -0.033 0.000 2.184 94 N HA 0.313 5.057 4.740 0.006 0.000 0.206 94 N C -0.150 175.337 175.510 -0.038 0.000 1.151 94 N CA 0.065 53.097 53.050 -0.028 0.000 0.878 94 N CB 0.058 38.533 38.487 -0.019 0.000 1.014 94 N HN 0.565 nan 8.380 nan 0.000 0.512 95 c N 0.913 119.480 118.600 -0.056 0.000 2.580 95 c HA 0.444 5.017 4.570 0.006 0.000 0.371 95 c C 1.054 175.085 174.090 -0.098 0.000 1.308 95 c CA -0.592 55.696 56.329 -0.069 0.000 2.428 95 c CB 0.277 42.737 42.510 -0.084 0.000 2.529 95 c HN 0.300 nan 8.230 nan 0.000 0.657 96 R N -0.340 120.107 120.500 -0.089 0.000 2.902 96 R HA 0.332 4.675 4.340 0.006 0.000 0.258 96 R C 1.180 177.406 176.300 -0.124 0.000 1.071 96 R CA -0.730 55.313 56.100 -0.095 0.000 1.024 96 R CB 0.362 30.652 30.300 -0.017 0.000 1.184 96 R HN 0.710 nan 8.270 nan 0.000 0.492 97 H N 1.465 120.533 119.070 -0.004 0.000 2.543 97 H HA -0.121 4.438 4.556 0.006 0.000 0.286 97 H C 1.185 176.505 175.328 -0.012 0.000 1.037 97 H CA 1.349 57.393 56.048 -0.006 0.000 1.250 97 H CB 0.387 30.151 29.762 0.004 0.000 1.373 97 H HN 0.619 nan 8.280 nan 0.000 0.580 98 E N 1.169 121.411 120.200 0.071 0.000 2.478 98 E HA -0.119 4.234 4.350 0.006 0.000 0.198 98 E C 1.041 177.644 176.600 0.005 0.000 1.046 98 E CA 0.334 56.755 56.400 0.036 0.000 0.870 98 E CB 0.100 29.814 29.700 0.022 0.000 0.818 98 E HN 0.217 nan 8.360 nan 0.000 0.527 99 R N 1.370 121.861 120.500 -0.016 0.000 2.393 99 R HA 0.157 4.500 4.340 0.006 0.000 0.244 99 R C -0.485 175.775 176.300 -0.067 0.000 0.920 99 R CA -0.192 55.884 56.100 -0.040 0.000 1.076 99 R CB -0.099 30.170 30.300 -0.051 0.000 1.119 99 R HN 0.122 nan 8.270 nan 0.000 0.524 100 D N 2.010 122.387 120.400 -0.038 0.000 2.472 100 D HA 0.039 4.682 4.640 0.006 0.000 0.248 100 D C 0.238 176.464 176.300 -0.123 0.000 1.174 100 D CA 0.463 54.429 54.000 -0.056 0.000 0.883 100 D CB 0.844 41.675 40.800 0.053 0.000 1.149 100 D HN 0.112 nan 8.370 nan 0.000 0.488 101 A N 2.298 124.940 122.820 -0.298 0.000 2.351 101 A HA 0.652 4.976 4.320 0.006 0.000 0.257 101 A C 0.708 178.126 177.584 -0.276 0.000 1.087 101 A CA 0.104 51.832 52.037 -0.516 0.000 0.798 101 A CB 0.873 19.028 19.000 -1.407 0.000 1.033 101 A HN 0.540 nan 8.150 nan 0.000 0.488 102 G N -1.267 107.514 108.800 -0.032 0.000 2.725 102 G HA2 0.750 4.714 3.960 0.006 0.000 0.288 102 G HA3 0.750 4.714 3.960 0.006 0.000 0.288 102 G C -0.788 174.372 174.900 0.434 0.000 1.399 102 G CA 0.095 45.357 45.100 0.271 0.000 0.859 102 G HN 1.998 nan 8.290 nan 0.000 0.479 103 V N -3.247 116.894 119.914 0.377 0.000 3.159 103 V HA 0.887 5.010 4.120 0.006 0.000 0.308 103 V C -1.166 175.042 176.094 0.191 0.000 1.190 103 V CA -1.045 61.444 62.300 0.316 0.000 1.037 103 V CB 1.611 33.591 31.823 0.262 0.000 1.060 103 V HN 0.817 nan 8.190 nan 0.000 0.437 104 V N 1.159 121.151 119.914 0.130 0.000 2.525 104 V HA 0.550 4.673 4.120 0.006 0.000 0.299 104 V C 0.001 176.070 176.094 -0.042 0.000 1.034 104 V CA -0.243 62.081 62.300 0.041 0.000 0.863 104 V CB 1.196 33.076 31.823 0.096 0.000 0.999 104 V HN 1.216 nan 8.190 nan 0.000 0.423 105 c N 2.545 121.037 118.600 -0.180 0.000 2.345 105 c HA 0.711 5.284 4.570 0.006 0.000 0.370 105 c C 1.164 175.126 174.090 -0.213 0.000 1.209 105 c CA -0.628 55.566 56.329 -0.225 0.000 2.133 105 c CB 1.452 43.667 42.510 -0.492 0.000 2.293 105 c HN 0.941 nan 8.230 nan 0.000 0.544 106 T N -0.457 114.036 114.554 -0.102 0.000 2.900 106 T HA 0.079 4.432 4.350 0.006 0.000 0.307 106 T C 0.601 175.272 174.700 -0.048 0.000 1.065 106 T CA -0.053 62.028 62.100 -0.031 0.000 1.105 106 T CB 0.166 69.065 68.868 0.051 0.000 0.979 106 T HN 0.668 nan 8.240 nan 0.000 0.544 107 N N 0.805 119.501 118.700 -0.007 0.000 2.244 107 N HA -0.067 4.677 4.740 0.006 0.000 0.183 107 N C 0.335 175.931 175.510 0.144 0.000 1.016 107 N CA 0.622 53.691 53.050 0.032 0.000 0.866 107 N CB -0.034 38.468 38.487 0.025 0.000 0.980 107 N HN 0.741 nan 8.380 nan 0.000 0.430 108 E N 0.741 121.016 120.200 0.126 0.000 2.376 108 E HA 0.050 4.403 4.350 0.006 0.000 0.266 108 E C -0.249 176.474 176.600 0.205 0.000 1.009 108 E CA 0.401 56.880 56.400 0.132 0.000 0.902 108 E CB 0.719 30.468 29.700 0.082 0.000 0.972 108 E HN 0.065 nan 8.360 nan 0.000 0.439 115 L N 0.000 121.257 121.223 0.057 0.000 2.949 115 L HA 0.000 4.343 4.340 0.006 0.000 0.249 115 L CA 0.000 54.887 54.840 0.078 0.000 0.813 115 L CB 0.000 42.145 42.059 0.144 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502