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 2f8v_1_T DATA FIRST_RESID 1 DATA SEQUENCE MATSELSSEV SEENSERREA FWAEWKDLTL STRPEEGSSL HEEDTQRHET DATA SEQUENCE YHQQGQSQVL VQRSPWLMMR MGILGRGLQE YQLPYQRV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 A N 2.768 125.589 122.820 0.002 0.000 2.267 2 A HA 0.648 4.968 4.320 0.001 0.000 0.315 2 A C 0.106 177.690 177.584 0.001 0.000 1.297 2 A CA -0.330 51.708 52.037 0.001 0.000 0.865 2 A CB 0.141 19.141 19.000 0.000 0.000 1.165 2 A HN 0.439 nan 8.150 nan 0.000 0.513 3 T N 1.264 115.819 114.554 0.001 0.000 2.908 3 T HA 0.325 4.675 4.350 0.001 0.000 0.301 3 T C 0.504 175.205 174.700 0.000 0.000 1.019 3 T CA 0.007 62.108 62.100 0.002 0.000 1.152 3 T CB 0.334 69.203 68.868 0.002 0.000 0.966 3 T HN 0.444 nan 8.240 nan 0.000 0.540 4 S N 2.257 117.957 115.700 0.000 0.000 2.541 4 S HA 0.379 4.849 4.470 0.001 0.000 0.283 4 S C -0.114 174.484 174.600 -0.004 0.000 1.196 4 S CA -0.914 57.284 58.200 -0.003 0.000 1.062 4 S CB 0.871 64.069 63.200 -0.004 0.000 1.009 4 S HN 0.682 nan 8.310 nan 0.000 0.502 5 E N 2.380 122.575 120.200 -0.009 0.000 2.235 5 E HA 0.320 4.671 4.350 0.001 0.000 0.252 5 E C -1.422 175.162 176.600 -0.028 0.000 0.886 5 E CA -0.641 55.752 56.400 -0.012 0.000 0.767 5 E CB 1.492 31.187 29.700 -0.008 0.000 1.205 5 E HN 0.233 nan 8.360 nan 0.000 0.421 6 L N 1.834 123.035 121.223 -0.035 0.000 2.309 6 L HA 0.389 4.729 4.340 0.001 0.000 0.282 6 L C 0.235 177.039 176.870 -0.110 0.000 1.036 6 L CA -0.410 54.392 54.840 -0.063 0.000 0.806 6 L CB 1.511 43.539 42.059 -0.051 0.000 1.220 6 L HN 0.261 nan 8.230 nan 0.000 0.429 7 S N 0.972 116.576 115.700 -0.161 0.000 2.503 7 S HA 0.753 5.224 4.470 0.001 0.000 0.301 7 S C -0.454 173.897 174.600 -0.414 0.000 1.087 7 S CA -0.664 57.368 58.200 -0.280 0.000 1.042 7 S CB 1.809 64.884 63.200 -0.209 0.000 1.043 7 S HN 0.553 nan 8.310 nan 0.000 0.489 8 S N 1.787 117.013 115.700 -0.790 0.000 2.578 8 S HA 0.669 5.139 4.470 0.001 0.000 0.301 8 S C -0.820 173.146 174.600 -1.056 0.000 1.091 8 S CA -0.894 56.774 58.200 -0.887 0.000 1.032 8 S CB 1.314 63.915 63.200 -0.998 0.000 1.064 8 S HN 0.652 nan 8.310 nan 0.000 0.508 9 E N 0.600 120.434 120.200 -0.610 0.000 2.317 9 E HA 0.715 5.065 4.350 0.001 0.000 0.270 9 E C -1.407 175.067 176.600 -0.210 0.000 0.885 9 E CA -0.669 55.461 56.400 -0.450 0.000 0.760 9 E CB 1.830 31.363 29.700 -0.279 0.000 1.227 9 E HN 0.275 nan 8.360 nan 0.000 0.434 10 V N 1.010 120.836 119.914 -0.148 0.000 2.789 10 V HA 0.739 4.859 4.120 0.001 0.000 0.311 10 V C -0.987 175.101 176.094 -0.010 0.000 1.073 10 V CA -0.767 61.560 62.300 0.044 0.000 0.921 10 V CB 2.133 34.124 31.823 0.280 0.000 1.009 10 V HN 0.600 nan 8.190 nan 0.000 0.426 11 S N 3.535 119.318 115.700 0.138 0.000 2.776 11 S HA 0.588 5.059 4.470 0.001 0.000 0.284 11 S C -1.051 173.692 174.600 0.237 0.000 1.160 11 S CA -0.565 57.778 58.200 0.238 0.000 1.051 11 S CB 0.937 64.304 63.200 0.278 0.000 1.037 11 S HN 0.805 nan 8.310 nan 0.000 0.485 12 E N 2.373 122.751 120.200 0.297 0.000 2.256 12 E HA 0.577 4.927 4.350 0.001 0.000 0.267 12 E C -1.099 175.626 176.600 0.209 0.000 0.892 12 E CA -0.928 55.613 56.400 0.235 0.000 0.775 12 E CB 1.927 31.773 29.700 0.244 0.000 1.207 12 E HN 0.713 nan 8.360 nan 0.000 0.420 13 E N 1.640 121.926 120.200 0.144 0.000 2.383 13 E HA 0.402 4.753 4.350 0.001 0.000 0.275 13 E C -1.287 175.364 176.600 0.086 0.000 0.918 13 E CA -1.035 55.434 56.400 0.116 0.000 0.764 13 E CB 1.362 31.119 29.700 0.096 0.000 1.252 13 E HN 0.250 nan 8.360 nan 0.000 0.449 14 N N 1.375 120.120 118.700 0.074 0.000 2.540 14 N HA 0.157 4.898 4.740 0.001 0.000 0.275 14 N C -0.647 174.890 175.510 0.045 0.000 1.053 14 N CA -0.305 52.778 53.050 0.055 0.000 0.876 14 N CB 1.637 40.154 38.487 0.051 0.000 1.284 14 N HN 0.549 nan 8.380 nan 0.000 0.518 15 S N 1.919 117.642 115.700 0.038 0.000 2.501 15 S HA -0.045 4.426 4.470 0.001 0.000 0.220 15 S C 1.287 175.903 174.600 0.026 0.000 0.997 15 S CA 0.153 58.372 58.200 0.031 0.000 0.919 15 S CB 0.158 63.374 63.200 0.028 0.000 0.778 15 S HN 0.742 nan 8.310 nan 0.000 0.523 16 E N 1.419 121.634 120.200 0.025 0.000 2.152 16 E HA -0.060 4.290 4.350 0.001 0.000 0.192 16 E C 1.599 178.212 176.600 0.021 0.000 0.983 16 E CA 0.616 57.029 56.400 0.021 0.000 0.818 16 E CB 0.148 29.859 29.700 0.019 0.000 0.758 16 E HN 0.272 nan 8.360 nan 0.000 0.467 17 R N -0.192 120.323 120.500 0.025 0.000 2.446 17 R HA 0.195 4.535 4.340 0.001 0.000 0.254 17 R C -0.134 176.183 176.300 0.028 0.000 0.918 17 R CA -0.188 55.927 56.100 0.025 0.000 1.069 17 R CB 0.674 30.989 30.300 0.026 0.000 1.194 17 R HN 0.036 nan 8.270 nan 0.000 0.534 18 R N 1.655 122.173 120.500 0.031 0.000 3.209 18 R HA -0.155 4.185 4.340 0.001 0.000 0.252 18 R C -0.980 175.345 176.300 0.042 0.000 0.958 18 R CA 0.772 56.892 56.100 0.033 0.000 0.651 18 R CB -2.083 28.232 30.300 0.026 0.000 1.142 18 R HN 0.439 nan 8.270 nan 0.000 0.441 19 E N -0.507 119.725 120.200 0.054 0.000 2.266 19 E HA 0.804 5.155 4.350 0.001 0.000 0.268 19 E C -0.594 176.064 176.600 0.097 0.000 0.879 19 E CA -0.478 55.965 56.400 0.071 0.000 0.762 19 E CB 2.212 31.953 29.700 0.067 0.000 1.199 19 E HN 0.433 nan 8.360 nan 0.000 0.422 20 A N 2.010 124.906 122.820 0.127 0.000 2.530 20 A HA 0.883 5.204 4.320 0.001 0.000 0.288 20 A C -1.811 175.940 177.584 0.278 0.000 1.172 20 A CA -0.592 51.548 52.037 0.172 0.000 0.733 20 A CB 1.314 20.389 19.000 0.125 0.000 1.320 20 A HN 0.529 nan 8.150 nan 0.000 0.419 21 F N -1.022 119.010 119.950 0.136 0.000 2.650 21 F HA 0.635 5.163 4.527 0.001 0.000 0.310 21 F C -1.943 174.020 175.800 0.271 0.000 1.112 21 F CA -0.511 57.589 58.000 0.167 0.000 0.986 21 F CB 1.321 40.391 39.000 0.117 0.000 1.285 21 F HN 0.873 nan 8.300 nan 0.000 0.440 22 W N 5.314 126.125 121.300 -0.814 0.000 3.118 22 W HA 0.823 5.484 4.660 0.001 0.000 0.328 22 W C -2.038 174.092 176.519 -0.648 0.000 1.239 22 W CA -0.546 56.509 57.345 -0.483 0.000 1.176 22 W CB 2.077 31.412 29.460 -0.209 0.000 1.433 22 W HN 0.958 nan 8.180 nan 0.000 0.562 23 A N 3.172 125.314 122.820 -1.130 0.000 2.594 23 A HA 0.615 4.936 4.320 0.001 0.000 0.296 23 A C -1.817 175.203 177.584 -0.939 0.000 1.056 23 A CA -0.608 50.975 52.037 -0.757 0.000 0.693 23 A CB 1.918 20.806 19.000 -0.187 0.000 1.278 23 A HN 0.642 nan 8.150 nan 0.000 0.408 24 E N 0.594 120.480 120.200 -0.524 0.000 2.363 24 E HA 0.614 4.965 4.350 0.001 0.000 0.281 24 E C -1.859 174.797 176.600 0.094 0.000 0.953 24 E CA -0.503 55.681 56.400 -0.361 0.000 0.778 24 E CB 1.641 31.043 29.700 -0.497 0.000 1.220 24 E HN 1.159 nan 8.360 nan 0.000 0.431 25 W N 2.010 123.223 121.300 -0.145 0.000 3.146 25 W HA 0.490 5.151 4.660 0.001 0.000 0.319 25 W C -1.582 174.913 176.519 -0.040 0.000 1.258 25 W CA -0.994 56.306 57.345 -0.074 0.000 1.189 25 W CB 0.430 29.854 29.460 -0.060 0.000 1.412 25 W HN 0.228 nan 8.180 nan 0.000 0.567 26 K N 2.667 123.175 120.400 0.180 0.000 2.294 26 K HA -0.049 4.272 4.320 0.001 0.000 0.288 26 K C 0.439 177.145 176.600 0.175 0.000 1.072 26 K CA 0.135 56.472 56.287 0.083 0.000 0.960 26 K CB 0.686 33.238 32.500 0.086 0.000 1.043 26 K HN 0.475 nan 8.250 nan 0.000 0.455 27 D N 2.731 123.135 120.400 0.007 0.000 2.154 27 D HA -0.015 4.625 4.640 0.001 0.000 0.211 27 D C -0.129 176.236 176.300 0.110 0.000 0.977 27 D CA 0.782 54.856 54.000 0.123 0.000 0.869 27 D CB 0.437 41.187 40.800 -0.084 0.000 1.022 27 D HN 0.333 nan 8.370 nan 0.000 0.461 28 L N 0.465 121.709 121.223 0.034 0.000 2.385 28 L HA 0.359 4.699 4.340 0.001 0.000 0.273 28 L C -0.950 175.931 176.870 0.019 0.000 0.990 28 L CA -0.361 54.501 54.840 0.036 0.000 0.821 28 L CB 2.119 44.193 42.059 0.025 0.000 1.279 28 L HN -0.107 nan 8.230 nan 0.000 0.412 29 T N 4.911 119.480 114.554 0.025 0.000 2.786 29 T HA 0.533 4.884 4.350 0.001 0.000 0.283 29 T C -1.210 173.498 174.700 0.014 0.000 0.992 29 T CA -0.480 61.629 62.100 0.016 0.000 0.954 29 T CB 1.042 69.921 68.868 0.018 0.000 0.934 29 T HN 0.454 nan 8.240 nan 0.000 0.440 30 L N 5.270 126.499 121.223 0.009 0.000 2.298 30 L HA 0.702 5.043 4.340 0.001 0.000 0.284 30 L C -0.385 176.489 176.870 0.006 0.000 1.013 30 L CA 0.046 54.891 54.840 0.008 0.000 0.824 30 L CB 1.589 43.652 42.059 0.006 0.000 1.221 30 L HN 0.769 nan 8.230 nan 0.000 0.418 31 S N 2.074 117.778 115.700 0.007 0.000 2.578 31 S HA 0.689 5.160 4.470 0.001 0.000 0.301 31 S C -0.349 174.255 174.600 0.005 0.000 1.091 31 S CA -0.723 57.480 58.200 0.005 0.000 1.032 31 S CB 1.699 64.902 63.200 0.005 0.000 1.064 31 S HN 0.598 nan 8.310 nan 0.000 0.508 32 T N 3.135 117.691 114.554 0.004 0.000 2.788 32 T HA 0.379 4.730 4.350 0.001 0.000 0.296 32 T C -0.230 174.472 174.700 0.004 0.000 1.009 32 T CA -0.784 61.319 62.100 0.004 0.000 0.949 32 T CB 0.330 69.201 68.868 0.004 0.000 0.946 32 T HN 0.317 nan 8.240 nan 0.000 0.453 33 R N 3.982 124.485 120.500 0.004 0.000 2.490 33 R HA 0.364 4.704 4.340 0.001 0.000 0.278 33 R C -2.515 173.788 176.300 0.004 0.000 1.069 33 R CA -2.693 53.409 56.100 0.004 0.000 1.080 33 R CB -0.049 30.253 30.300 0.004 0.000 1.030 33 R HN 0.390 nan 8.270 nan 0.000 0.491 34 P HA 0.056 nan 4.420 nan 0.000 0.276 34 P C 0.136 177.440 177.300 0.006 0.000 1.230 34 P CA -0.200 62.903 63.100 0.005 0.000 0.776 34 P CB 0.575 32.278 31.700 0.005 0.000 0.888 35 E N 2.085 122.291 120.200 0.009 0.000 2.187 35 E HA -0.277 4.074 4.350 0.001 0.000 0.199 35 E C 0.847 177.453 176.600 0.010 0.000 1.004 35 E CA 1.533 57.938 56.400 0.010 0.000 0.813 35 E CB -0.689 29.020 29.700 0.015 0.000 0.736 35 E HN 0.462 nan 8.360 nan 0.000 0.468 36 E N 0.892 121.101 120.200 0.015 0.000 2.396 36 E HA -0.102 4.249 4.350 0.001 0.000 0.200 36 E C 2.035 178.639 176.600 0.006 0.000 1.023 36 E CA 1.036 57.446 56.400 0.016 0.000 0.857 36 E CB -0.410 29.299 29.700 0.015 0.000 0.775 36 E HN 0.519 nan 8.360 nan 0.000 0.525 37 G N 0.303 109.105 108.800 0.003 0.000 2.422 37 G HA2 -0.171 3.790 3.960 0.001 0.000 0.218 37 G HA3 -0.171 3.790 3.960 0.001 0.000 0.218 37 G C 0.563 175.462 174.900 -0.002 0.000 1.140 37 G CA 0.801 45.901 45.100 0.001 0.000 0.775 37 G HN 0.329 nan 8.290 nan 0.000 0.545 38 S N -0.232 115.464 115.700 -0.006 0.000 2.789 38 S HA 0.639 5.110 4.470 0.001 0.000 0.286 38 S C -0.563 174.021 174.600 -0.026 0.000 1.153 38 S CA 0.041 58.234 58.200 -0.011 0.000 1.084 38 S CB 1.669 64.866 63.200 -0.005 0.000 1.036 38 S HN 0.653 nan 8.310 nan 0.000 0.484 39 S N 3.144 118.820 115.700 -0.040 0.000 2.632 39 S HA 0.904 5.374 4.470 0.001 0.000 0.289 39 S C -1.063 173.485 174.600 -0.087 0.000 1.115 39 S CA -0.883 57.261 58.200 -0.094 0.000 0.889 39 S CB 1.612 64.751 63.200 -0.102 0.000 1.116 39 S HN 1.394 nan 8.310 nan 0.000 0.486 40 L N 0.754 121.885 121.223 -0.153 0.000 2.409 40 L HA 0.838 5.179 4.340 0.001 0.000 0.262 40 L C -1.330 175.507 176.870 -0.056 0.000 0.992 40 L CA -0.187 54.621 54.840 -0.053 0.000 0.817 40 L CB 2.195 44.256 42.059 0.004 0.000 1.350 40 L HN 1.164 nan 8.230 nan 0.000 0.411 41 H N 1.756 120.794 119.070 -0.054 0.000 3.137 41 H HA 0.550 5.106 4.556 0.001 0.000 0.336 41 H C -1.947 173.425 175.328 0.074 0.000 1.055 41 H CA -0.438 55.615 56.048 0.007 0.000 1.349 41 H CB 1.420 31.226 29.762 0.074 0.000 1.939 41 H HN 0.720 nan 8.280 nan 0.000 0.487 42 E N 3.922 123.986 120.200 -0.227 0.000 2.272 42 E HA 0.268 4.618 4.350 0.001 0.000 0.269 42 E C -1.078 175.406 176.600 -0.192 0.000 0.877 42 E CA -0.948 55.385 56.400 -0.111 0.000 0.755 42 E CB 2.933 32.652 29.700 0.030 0.000 1.192 42 E HN 0.539 nan 8.360 nan 0.000 0.422 43 E N 1.451 121.591 120.200 -0.099 0.000 2.199 43 E HA 0.175 4.526 4.350 0.001 0.000 0.265 43 E C -1.522 175.078 176.600 0.000 0.000 0.882 43 E CA -0.521 55.850 56.400 -0.050 0.000 0.759 43 E CB 1.443 31.135 29.700 -0.013 0.000 1.148 43 E HN 0.230 nan 8.360 nan 0.000 0.412 44 D N 2.688 123.094 120.400 0.011 0.000 2.464 44 D HA 0.069 4.709 4.640 0.001 0.000 0.243 44 D C 0.528 176.847 176.300 0.031 0.000 1.104 44 D CA -0.240 53.765 54.000 0.009 0.000 0.883 44 D CB 1.072 41.867 40.800 -0.009 0.000 1.050 44 D HN 0.521 nan 8.370 nan 0.000 0.524 45 T N 0.377 114.959 114.554 0.047 0.000 3.055 45 T HA -0.141 4.210 4.350 0.001 0.000 0.265 45 T C 1.528 176.269 174.700 0.068 0.000 1.111 45 T CA 0.727 62.891 62.100 0.107 0.000 1.118 45 T CB 0.200 69.120 68.868 0.087 0.000 0.909 45 T HN 0.429 nan 8.240 nan 0.000 0.501 46 Q N 1.219 120.993 119.800 -0.043 0.000 2.096 46 Q HA 0.039 4.379 4.340 0.001 0.000 0.197 46 Q C 2.093 177.874 176.000 -0.365 0.000 0.964 46 Q CA 0.827 56.548 55.803 -0.135 0.000 0.838 46 Q CB 0.052 28.741 28.738 -0.081 0.000 0.906 46 Q HN 0.434 nan 8.270 nan 0.000 0.444 47 R N -0.692 119.633 120.500 -0.292 0.000 2.393 47 R HA 0.096 4.436 4.340 0.001 0.000 0.244 47 R C -0.580 175.562 176.300 -0.264 0.000 0.920 47 R CA 0.090 55.999 56.100 -0.318 0.000 1.076 47 R CB 0.459 30.678 30.300 -0.135 0.000 1.119 47 R HN 0.335 nan 8.270 nan 0.000 0.524 48 H N 0.190 119.262 119.070 0.003 0.000 2.692 48 H HA -0.171 4.386 4.556 0.001 0.000 0.316 48 H C -0.908 174.423 175.328 0.006 0.000 1.176 48 H CA 0.855 56.906 56.048 0.005 0.000 1.142 48 H CB -2.168 27.597 29.762 0.005 0.000 1.475 48 H HN 0.479 nan 8.280 nan 0.000 0.423 49 E N 0.187 120.438 120.200 0.084 0.000 2.266 49 E HA 0.616 4.967 4.350 0.001 0.000 0.268 49 E C 0.320 176.947 176.600 0.045 0.000 0.879 49 E CA -0.687 55.748 56.400 0.057 0.000 0.762 49 E CB 2.486 32.204 29.700 0.031 0.000 1.199 49 E HN 0.362 nan 8.360 nan 0.000 0.422 50 T N -0.865 113.718 114.554 0.048 0.000 2.906 50 T HA 0.559 4.909 4.350 0.001 0.000 0.295 50 T C -1.379 173.381 174.700 0.101 0.000 1.061 50 T CA -0.763 61.350 62.100 0.022 0.000 1.000 50 T CB 1.236 70.091 68.868 -0.022 0.000 1.103 50 T HN 0.493 nan 8.240 nan 0.000 0.486 51 Y N 1.504 121.760 120.300 -0.073 0.000 2.492 51 Y HA 0.644 5.195 4.550 0.001 0.000 0.346 51 Y C -1.038 174.877 175.900 0.026 0.000 0.997 51 Y CA -0.963 57.128 58.100 -0.016 0.000 1.025 51 Y CB 1.803 40.248 38.460 -0.025 0.000 1.263 51 Y HN 1.060 nan 8.280 nan 0.000 0.454 52 H N 5.335 123.952 119.070 -0.755 0.000 2.894 52 H HA 0.449 5.006 4.556 0.001 0.000 0.367 52 H C -1.878 173.057 175.328 -0.655 0.000 1.144 52 H CA -0.463 55.303 56.048 -0.471 0.000 1.180 52 H CB 2.401 32.079 29.762 -0.139 0.000 1.758 52 H HN 0.895 nan 8.280 nan 0.000 0.541 53 Q N 3.438 122.774 119.800 -0.773 0.000 2.391 53 Q HA 0.452 4.792 4.340 0.001 0.000 0.279 53 Q C -1.902 173.883 176.000 -0.358 0.000 1.028 53 Q CA -1.039 54.520 55.803 -0.406 0.000 0.836 53 Q CB 3.032 31.641 28.738 -0.215 0.000 1.414 53 Q HN 0.694 nan 8.270 nan 0.000 0.397 54 Q N 0.423 120.142 119.800 -0.136 0.000 2.418 54 Q HA 0.878 5.219 4.340 0.001 0.000 0.282 54 Q C -1.209 174.781 176.000 -0.017 0.000 1.044 54 Q CA -1.175 54.587 55.803 -0.067 0.000 0.813 54 Q CB 2.508 31.249 28.738 0.005 0.000 1.428 54 Q HN 0.876 nan 8.270 nan 0.000 0.402 55 G N 0.905 109.699 108.800 -0.010 0.000 2.742 55 G HA2 0.356 4.316 3.960 0.001 0.000 0.296 55 G HA3 0.356 4.316 3.960 0.001 0.000 0.296 55 G C -1.434 173.468 174.900 0.003 0.000 1.436 55 G CA -0.683 44.418 45.100 0.001 0.000 0.928 55 G HN 0.482 nan 8.290 nan 0.000 0.520 56 Q N -0.079 119.724 119.800 0.006 0.000 2.373 56 Q HA 0.500 4.840 4.340 0.001 0.000 0.255 56 Q C 0.179 176.182 176.000 0.006 0.000 0.980 56 Q CA -0.060 55.747 55.803 0.006 0.000 0.882 56 Q CB 1.346 30.088 28.738 0.007 0.000 1.249 56 Q HN 0.672 nan 8.270 nan 0.000 0.438 57 S N 1.620 117.324 115.700 0.006 0.000 2.538 57 S HA 0.394 4.865 4.470 0.001 0.000 0.288 57 S C -1.036 173.568 174.600 0.007 0.000 1.108 57 S CA -0.993 57.211 58.200 0.007 0.000 0.971 57 S CB 1.642 64.846 63.200 0.006 0.000 1.041 57 S HN 0.546 nan 8.310 nan 0.000 0.483 58 Q N 2.014 121.818 119.800 0.007 0.000 2.314 58 Q HA 0.553 4.893 4.340 0.001 0.000 0.259 58 Q C -0.241 175.764 176.000 0.009 0.000 0.951 58 Q CA -0.888 54.919 55.803 0.008 0.000 0.909 58 Q CB 1.937 30.679 28.738 0.007 0.000 1.236 58 Q HN 0.778 nan 8.270 nan 0.000 0.444 59 V N 2.134 122.054 119.914 0.010 0.000 2.539 59 V HA 0.672 4.792 4.120 0.001 0.000 0.292 59 V C -0.903 175.199 176.094 0.014 0.000 1.045 59 V CA -0.793 61.514 62.300 0.012 0.000 0.945 59 V CB 1.346 33.175 31.823 0.010 0.000 0.993 59 V HN 0.759 nan 8.190 nan 0.000 0.464 60 L N 5.809 127.043 121.223 0.019 0.000 2.372 60 L HA 0.777 5.117 4.340 0.001 0.000 0.274 60 L C -1.295 175.593 176.870 0.030 0.000 0.988 60 L CA -0.419 54.434 54.840 0.022 0.000 0.833 60 L CB 1.748 43.821 42.059 0.022 0.000 1.236 60 L HN 0.671 nan 8.230 nan 0.000 0.410 61 V N 5.033 124.964 119.914 0.030 0.000 2.444 61 V HA 0.455 4.576 4.120 0.001 0.000 0.294 61 V C -0.387 175.736 176.094 0.048 0.000 1.022 61 V CA -0.428 61.893 62.300 0.035 0.000 0.850 61 V CB 1.551 33.387 31.823 0.021 0.000 0.992 61 V HN 0.811 nan 8.190 nan 0.000 0.426 62 Q N 4.660 124.498 119.800 0.063 0.000 2.348 62 Q HA 0.792 5.132 4.340 0.001 0.000 0.271 62 Q C -0.768 175.291 176.000 0.099 0.000 1.067 62 Q CA -0.875 54.979 55.803 0.085 0.000 0.839 62 Q CB 2.647 31.436 28.738 0.085 0.000 1.354 62 Q HN 0.908 nan 8.270 nan 0.000 0.447 63 R N -0.361 120.221 120.500 0.137 0.000 2.781 63 R HA 0.780 5.120 4.340 0.001 0.000 0.269 63 R C -1.510 174.885 176.300 0.159 0.000 1.025 63 R CA -0.814 55.360 56.100 0.123 0.000 0.914 63 R CB 1.599 31.956 30.300 0.094 0.000 1.236 63 R HN 0.617 nan 8.270 nan 0.000 0.465 64 S N -0.642 115.078 115.700 0.033 0.000 2.565 64 S HA 0.429 4.899 4.470 0.001 0.000 0.269 64 S C -2.427 172.006 174.600 -0.278 0.000 1.153 64 S CA -1.073 57.054 58.200 -0.121 0.000 0.835 64 S CB 2.040 65.270 63.200 0.050 0.000 1.122 64 S HN 0.499 nan 8.310 nan 0.000 0.462 65 P HA 0.080 nan 4.420 nan 0.000 0.220 65 P C 0.180 177.289 177.300 -0.319 0.000 1.148 65 P CA 0.911 63.726 63.100 -0.475 0.000 0.803 65 P CB -0.121 31.192 31.700 -0.645 0.000 0.782 66 W N -0.231 120.940 121.300 -0.215 0.000 3.446 66 W HA 0.303 4.964 4.660 0.001 0.000 0.298 66 W C 0.113 176.587 176.519 -0.074 0.000 1.299 66 W CA 0.072 57.346 57.345 -0.118 0.000 1.686 66 W CB -0.967 28.439 29.460 -0.090 0.000 1.046 66 W HN -0.220 nan 8.180 nan 0.000 0.746 67 L N 1.003 122.250 121.223 0.040 0.000 3.573 67 L HA -0.267 4.074 4.340 0.001 0.000 0.578 67 L C -0.254 176.668 176.870 0.087 0.000 1.299 67 L CA 0.307 55.169 54.840 0.037 0.000 0.914 67 L CB -1.347 40.725 42.059 0.023 0.000 1.563 67 L HN 0.294 nan 8.230 nan 0.000 0.860 68 M N 1.085 120.737 119.600 0.087 0.000 2.296 68 M HA 0.491 4.972 4.480 0.001 0.000 0.268 68 M C -1.315 175.046 176.300 0.101 0.000 1.048 68 M CA -0.386 54.978 55.300 0.107 0.000 0.966 68 M CB 1.606 34.272 32.600 0.110 0.000 1.912 68 M HN 0.199 nan 8.290 nan 0.000 0.484 69 M N 2.639 122.312 119.600 0.122 0.000 2.706 69 M HA 0.663 5.144 4.480 0.001 0.000 0.304 69 M C -0.636 175.759 176.300 0.158 0.000 1.217 69 M CA -0.822 54.548 55.300 0.117 0.000 0.922 69 M CB 2.294 34.936 32.600 0.069 0.000 1.637 69 M HN 0.720 nan 8.290 nan 0.000 0.492 70 R N 1.835 122.417 120.500 0.136 0.000 2.548 70 R HA 0.707 5.047 4.340 0.001 0.000 0.280 70 R C -1.647 174.722 176.300 0.115 0.000 1.061 70 R CA -0.353 55.822 56.100 0.126 0.000 0.915 70 R CB 1.876 32.226 30.300 0.084 0.000 1.210 70 R HN 0.811 nan 8.270 nan 0.000 0.442 71 M N 1.328 121.005 119.600 0.128 0.000 2.578 71 M HA 0.917 5.398 4.480 0.001 0.000 0.276 71 M C -1.051 175.295 176.300 0.078 0.000 1.245 71 M CA -0.586 54.771 55.300 0.096 0.000 0.871 71 M CB 2.398 35.053 32.600 0.092 0.000 1.722 71 M HN 0.663 nan 8.290 nan 0.000 0.473 72 G N 1.109 109.941 108.800 0.052 0.000 2.313 72 G HA2 0.409 4.370 3.960 0.001 0.000 0.296 72 G HA3 0.409 4.370 3.960 0.001 0.000 0.296 72 G C -2.068 172.848 174.900 0.027 0.000 1.356 72 G CA -0.996 44.127 45.100 0.039 0.000 0.833 72 G HN 0.719 nan 8.290 nan 0.000 0.552 73 I N 0.651 121.234 120.570 0.021 0.000 2.385 73 I HA 0.357 4.528 4.170 0.001 0.000 0.294 73 I C -0.122 176.003 176.117 0.014 0.000 0.988 73 I CA -0.737 60.573 61.300 0.016 0.000 1.265 73 I CB 1.435 39.443 38.000 0.014 0.000 1.388 73 I HN 0.381 nan 8.210 nan 0.000 0.480 74 L N 6.118 127.348 121.223 0.012 0.000 2.407 74 L HA 0.486 4.826 4.340 0.001 0.000 0.282 74 L C 0.739 177.615 176.870 0.009 0.000 1.110 74 L CA 0.789 55.635 54.840 0.011 0.000 0.863 74 L CB -0.131 41.934 42.059 0.010 0.000 1.207 74 L HN 0.936 nan 8.230 nan 0.000 0.454 75 G N 3.691 112.496 108.800 0.009 0.000 3.006 75 G HA2 -0.118 3.842 3.960 0.001 0.000 0.195 75 G HA3 -0.118 3.842 3.960 0.001 0.000 0.195 75 G C 0.455 175.359 174.900 0.007 0.000 1.034 75 G CA -0.627 44.477 45.100 0.007 0.000 0.807 75 G HN 0.430 nan 8.290 nan 0.000 0.469 76 R N 1.064 121.569 120.500 0.008 0.000 2.608 76 R HA 0.689 5.030 4.340 0.001 0.000 0.255 76 R C 0.940 177.244 176.300 0.007 0.000 1.086 76 R CA -0.100 56.004 56.100 0.007 0.000 1.125 76 R CB -0.249 30.057 30.300 0.009 0.000 1.193 76 R HN 0.371 nan 8.270 nan 0.000 0.553 77 G N 0.256 109.058 108.800 0.004 0.000 2.606 77 G HA2 0.332 4.292 3.960 0.001 0.000 0.252 77 G HA3 0.332 4.292 3.960 0.001 0.000 0.252 77 G C -0.131 174.771 174.900 0.005 0.000 1.206 77 G CA -0.579 44.522 45.100 0.001 0.000 0.861 77 G HN 0.236 nan 8.290 nan 0.000 0.561 78 L N -0.034 121.191 121.223 0.003 0.000 2.399 78 L HA 0.390 4.730 4.340 0.001 0.000 0.266 78 L C 0.237 177.099 176.870 -0.014 0.000 1.114 78 L CA -0.602 54.243 54.840 0.008 0.000 0.804 78 L CB 1.568 43.636 42.059 0.014 0.000 1.146 78 L HN 0.509 nan 8.230 nan 0.000 0.451 79 Q N 1.605 121.396 119.800 -0.015 0.000 2.312 79 Q HA 0.292 4.632 4.340 0.001 0.000 0.263 79 Q C -1.239 174.684 176.000 -0.128 0.000 0.995 79 Q CA -0.362 55.375 55.803 -0.110 0.000 0.853 79 Q CB 1.788 30.443 28.738 -0.138 0.000 1.300 79 Q HN 0.428 nan 8.270 nan 0.000 0.448 80 E N 3.109 123.182 120.200 -0.212 0.000 2.145 80 E HA 0.260 4.611 4.350 0.001 0.000 0.270 80 E C -1.195 175.279 176.600 -0.209 0.000 0.906 80 E CA -0.503 55.829 56.400 -0.114 0.000 0.761 80 E CB 1.094 30.769 29.700 -0.041 0.000 1.116 80 E HN 0.579 nan 8.360 nan 0.000 0.408 81 Y N 1.008 121.322 120.300 0.024 0.000 2.457 81 Y HA 0.248 4.799 4.550 0.001 0.000 0.333 81 Y C 0.288 176.242 175.900 0.090 0.000 1.119 81 Y CA -0.911 57.220 58.100 0.052 0.000 1.143 81 Y CB 1.421 39.844 38.460 -0.062 0.000 1.230 81 Y HN 0.351 nan 8.280 nan 0.000 0.469 82 Q N 2.106 122.100 119.800 0.323 0.000 2.398 82 Q HA 0.341 4.681 4.340 0.001 0.000 0.251 82 Q C -0.990 175.152 176.000 0.236 0.000 0.999 82 Q CA -0.462 55.473 55.803 0.220 0.000 0.874 82 Q CB 0.482 29.319 28.738 0.165 0.000 1.215 82 Q HN 0.519 nan 8.270 nan 0.000 0.470 83 L N 4.868 126.189 121.223 0.163 0.000 2.444 83 L HA 0.225 4.565 4.340 0.001 0.000 0.251 83 L C -1.583 175.356 176.870 0.114 0.000 1.247 83 L CA -0.955 53.962 54.840 0.129 0.000 0.825 83 L CB -0.768 41.331 42.059 0.068 0.000 1.129 83 L HN 0.726 nan 8.230 nan 0.000 0.527 84 P HA -0.263 nan 4.420 nan 0.000 0.015 84 P C -1.123 176.245 177.300 0.113 0.000 0.490 84 P CA 0.730 63.876 63.100 0.077 0.000 1.035 84 P CB -1.124 30.599 31.700 0.039 0.000 1.905 85 Y N 2.347 122.662 120.300 0.025 0.000 2.496 85 Y HA 0.105 4.655 4.550 0.001 0.000 0.334 85 Y C 1.488 177.411 175.900 0.038 0.000 1.080 85 Y CA 0.118 58.246 58.100 0.046 0.000 1.355 85 Y CB 0.606 39.092 38.460 0.043 0.000 1.193 85 Y HN 0.353 nan 8.280 nan 0.000 0.523 86 Q N 5.032 124.476 119.800 -0.594 0.000 2.997 86 Q HA 0.700 5.040 4.340 0.001 0.000 0.195 86 Q C -0.953 174.631 176.000 -0.694 0.000 1.138 86 Q CA -0.866 54.648 55.803 -0.482 0.000 0.552 86 Q CB 0.906 29.501 28.738 -0.238 0.000 4.881 86 Q HN 0.532 nan 8.270 nan 0.000 0.330 87 R N -0.664 119.624 120.500 -0.352 0.000 2.594 87 R HA 0.583 4.924 4.340 0.001 0.000 0.265 87 R C -1.563 174.669 176.300 -0.114 0.000 1.070 87 R CA -0.451 55.514 56.100 -0.224 0.000 0.909 87 R CB 2.298 32.519 30.300 -0.133 0.000 1.243 87 R HN 0.514 nan 8.270 nan 0.000 0.455 88 V N 0.000 119.877 119.914 -0.062 0.000 2.409 88 V HA 0.000 4.121 4.120 0.001 0.000 0.244 88 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 88 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 88 V HN 0.000 nan 8.190 nan 0.000 0.556