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 2xmv_1_C DATA FIRST_RESID 2 DATA SEQUENCE TIQLTVPTIA CEACAEAVTK AVQNEDAQAT VQVDLTSKKV TITSALGEEQ DATA SEQUENCE LRTAIASAGY EVE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.698 174.700 -0.003 0.000 1.109 2 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 2 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 3 I N 1.299 121.867 120.570 -0.004 0.000 2.377 3 I HA 0.478 4.648 4.170 -0.001 0.000 0.293 3 I C 0.040 176.155 176.117 -0.005 0.000 0.987 3 I CA -0.635 60.663 61.300 -0.003 0.000 1.185 3 I CB 1.903 39.902 38.000 -0.003 0.000 1.341 3 I HN 0.660 nan 8.210 nan 0.000 0.455 4 Q N 6.947 126.745 119.800 -0.004 0.000 2.348 4 Q HA 0.603 4.942 4.340 -0.001 0.000 0.265 4 Q C -1.656 174.342 176.000 -0.003 0.000 0.998 4 Q CA -0.596 55.204 55.803 -0.005 0.000 0.831 4 Q CB 1.326 30.062 28.738 -0.004 0.000 1.251 4 Q HN 0.592 nan 8.270 nan 0.000 0.456 5 L N 2.408 123.628 121.223 -0.004 0.000 2.334 5 L HA 0.563 4.902 4.340 -0.001 0.000 0.276 5 L C -0.225 176.644 176.870 -0.001 0.000 1.014 5 L CA -0.863 53.976 54.840 -0.001 0.000 0.815 5 L CB 2.241 44.300 42.059 -0.001 0.000 1.268 5 L HN 0.524 nan 8.230 nan 0.000 0.428 6 T N 1.977 116.534 114.554 0.004 0.000 2.767 6 T HA 0.449 4.799 4.350 -0.001 0.000 0.288 6 T C -0.180 174.528 174.700 0.014 0.000 0.963 6 T CA -0.323 61.781 62.100 0.006 0.000 1.019 6 T CB 1.278 70.151 68.868 0.008 0.000 0.923 6 T HN 0.266 nan 8.240 nan 0.000 0.468 7 V N 6.955 126.877 119.914 0.014 0.000 2.380 7 V HA 0.235 4.354 4.120 -0.001 0.000 0.268 7 V C -1.939 174.181 176.094 0.043 0.000 1.008 7 V CA -1.550 60.769 62.300 0.032 0.000 0.823 7 V CB 1.158 32.989 31.823 0.013 0.000 1.053 7 V HN 0.593 nan 8.190 nan 0.000 0.446 8 P HA -0.097 nan 4.420 nan 0.000 0.220 8 P C 1.579 178.919 177.300 0.067 0.000 1.148 8 P CA 1.372 64.499 63.100 0.045 0.000 0.803 8 P CB 0.135 31.857 31.700 0.036 0.000 0.782 9 T N -4.019 110.603 114.554 0.114 0.000 3.129 9 T HA 0.148 4.497 4.350 -0.001 0.000 0.251 9 T C 0.751 175.601 174.700 0.250 0.000 1.117 9 T CA -0.081 62.114 62.100 0.160 0.000 1.034 9 T CB -0.941 68.014 68.868 0.145 0.000 0.968 9 T HN -0.000 nan 8.240 nan 0.000 0.526 10 I N 2.221 122.878 120.570 0.145 0.000 2.453 10 I HA 0.251 4.421 4.170 -0.001 0.000 0.300 10 I C 1.582 177.725 176.117 0.043 0.000 1.159 10 I CA -0.502 60.819 61.300 0.034 0.000 1.379 10 I CB 0.251 38.197 38.000 -0.091 0.000 1.460 10 I HN 0.266 nan 8.210 nan 0.000 0.601 11 A N 5.747 128.614 122.820 0.078 0.000 1.984 11 A HA 0.067 4.387 4.320 -0.001 0.000 0.214 11 A C 0.947 178.549 177.584 0.029 0.000 1.173 11 A CA 0.742 52.811 52.037 0.053 0.000 0.673 11 A CB -0.062 18.976 19.000 0.063 0.000 0.830 11 A HN 0.799 nan 8.150 nan 0.000 0.453 12 C N -3.969 115.346 119.300 0.024 0.000 3.336 12 C HA 0.733 5.192 4.460 -0.001 0.000 0.339 12 C C 1.100 176.089 174.990 -0.003 0.000 1.468 12 C CA 0.139 59.164 59.018 0.012 0.000 1.287 12 C CB 0.980 28.732 27.740 0.020 0.000 1.682 12 C HN 0.353 nan 8.230 nan 0.000 0.451 13 E N 1.200 121.398 120.200 -0.004 0.000 2.153 13 E HA -0.026 4.323 4.350 -0.001 0.000 0.194 13 E C 2.001 178.594 176.600 -0.012 0.000 0.988 13 E CA 2.418 58.810 56.400 -0.013 0.000 0.811 13 E CB -0.419 29.276 29.700 -0.009 0.000 0.746 13 E HN 0.876 nan 8.360 nan 0.000 0.466 14 A N -0.190 122.633 122.820 0.004 0.000 1.933 14 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 14 A C 2.536 180.129 177.584 0.015 0.000 1.175 14 A CA 1.467 53.513 52.037 0.014 0.000 0.628 14 A CB -0.971 18.047 19.000 0.030 0.000 0.814 14 A HN 0.504 nan 8.150 nan 0.000 0.444 15 C N -1.153 118.157 119.300 0.015 0.000 2.446 15 C HA 0.109 4.568 4.460 -0.001 0.000 0.277 15 C C 3.315 178.176 174.990 -0.214 0.000 1.275 15 C CA 0.615 59.608 59.018 -0.042 0.000 1.727 15 C CB -1.306 26.445 27.740 0.017 0.000 2.010 15 C HN 0.712 nan 8.230 nan 0.000 0.486 16 A N 0.704 123.442 122.820 -0.136 0.000 1.908 16 A HA -0.247 4.073 4.320 -0.001 0.000 0.218 16 A C 2.007 179.524 177.584 -0.111 0.000 1.181 16 A CA 2.304 54.260 52.037 -0.135 0.000 0.627 16 A CB -0.645 18.308 19.000 -0.079 0.000 0.818 16 A HN 0.587 nan 8.150 nan 0.000 0.445 17 E N 0.239 120.398 120.200 -0.069 0.000 2.085 17 E HA -0.110 4.240 4.350 -0.001 0.000 0.194 17 E C 2.022 178.594 176.600 -0.047 0.000 0.994 17 E CA 1.758 58.131 56.400 -0.045 0.000 0.801 17 E CB -0.503 29.185 29.700 -0.020 0.000 0.743 17 E HN 0.484 nan 8.360 nan 0.000 0.453 18 A N -0.093 122.699 122.820 -0.048 0.000 1.902 18 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 18 A C 2.523 180.072 177.584 -0.058 0.000 1.181 18 A CA 1.664 53.694 52.037 -0.011 0.000 0.623 18 A CB -0.732 18.320 19.000 0.085 0.000 0.818 18 A HN 0.212 nan 8.150 nan 0.000 0.443 19 V N -0.449 119.350 119.914 -0.191 0.000 2.358 19 V HA -0.198 3.922 4.120 -0.001 0.000 0.246 19 V C 2.755 178.793 176.094 -0.093 0.000 1.047 19 V CA 2.410 64.594 62.300 -0.193 0.000 1.035 19 V CB -1.123 30.501 31.823 -0.332 0.000 0.658 19 V HN 0.608 nan 8.190 nan 0.000 0.452 20 T N -0.258 114.245 114.554 -0.086 0.000 2.684 20 T HA -0.225 4.125 4.350 -0.001 0.000 0.267 20 T C 2.176 176.858 174.700 -0.030 0.000 1.036 20 T CA 1.938 64.007 62.100 -0.051 0.000 1.148 20 T CB -0.235 68.605 68.868 -0.046 0.000 0.863 20 T HN 0.403 nan 8.240 nan 0.000 0.436 21 K N 1.144 121.530 120.400 -0.024 0.000 2.057 21 K HA 0.096 4.415 4.320 -0.001 0.000 0.207 21 K C 2.795 179.395 176.600 -0.001 0.000 1.049 21 K CA 0.959 57.241 56.287 -0.008 0.000 0.931 21 K CB -1.152 31.348 32.500 -0.000 0.000 0.714 21 K HN 0.533 nan 8.250 nan 0.000 0.440 22 A N 0.632 123.454 122.820 0.003 0.000 1.908 22 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 22 A C 2.462 180.049 177.584 0.006 0.000 1.181 22 A CA 2.018 54.064 52.037 0.014 0.000 0.627 22 A CB -0.771 18.247 19.000 0.031 0.000 0.818 22 A HN 0.239 nan 8.150 nan 0.000 0.445 23 V N -0.140 119.771 119.914 -0.005 0.000 2.307 23 V HA -0.288 3.831 4.120 -0.001 0.000 0.245 23 V C 2.568 178.660 176.094 -0.004 0.000 1.045 23 V CA 2.186 64.483 62.300 -0.005 0.000 1.024 23 V CB -0.903 30.912 31.823 -0.014 0.000 0.651 23 V HN 0.647 nan 8.190 nan 0.000 0.449 24 Q N -0.157 119.640 119.800 -0.006 0.000 2.291 24 Q HA -0.152 4.187 4.340 -0.001 0.000 0.205 24 Q C 1.953 177.952 176.000 -0.001 0.000 0.970 24 Q CA 1.024 56.825 55.803 -0.004 0.000 0.876 24 Q CB -0.227 28.507 28.738 -0.006 0.000 0.935 24 Q HN 0.592 nan 8.270 nan 0.000 0.455 25 N N 0.401 119.102 118.700 0.002 0.000 2.396 25 N HA -0.109 4.630 4.740 -0.001 0.000 0.180 25 N C 1.234 176.747 175.510 0.004 0.000 1.028 25 N CA 0.870 53.922 53.050 0.004 0.000 0.893 25 N CB 0.188 38.679 38.487 0.007 0.000 0.967 25 N HN 0.254 nan 8.380 nan 0.000 0.440 26 E N -0.300 119.902 120.200 0.004 0.000 2.216 26 E HA 0.020 4.369 4.350 -0.001 0.000 0.192 26 E C -0.307 176.294 176.600 0.002 0.000 0.973 26 E CA 0.490 56.892 56.400 0.004 0.000 0.851 26 E CB 0.308 30.012 29.700 0.005 0.000 0.804 26 E HN 0.179 nan 8.360 nan 0.000 0.477 27 D N -0.548 119.852 120.400 0.001 0.000 2.386 27 D HA 0.323 4.963 4.640 -0.001 0.000 0.247 27 D C 0.296 176.595 176.300 -0.002 0.000 1.336 27 D CA -0.214 53.786 54.000 -0.001 0.000 0.976 27 D CB 1.162 41.962 40.800 -0.001 0.000 1.257 27 D HN -0.093 nan 8.370 nan 0.000 0.570 28 A N 3.366 126.185 122.820 -0.001 0.000 2.070 28 A HA -0.145 4.174 4.320 -0.001 0.000 0.220 28 A C 1.555 179.138 177.584 -0.003 0.000 1.159 28 A CA 1.127 53.163 52.037 -0.002 0.000 0.656 28 A CB -0.108 18.891 19.000 -0.001 0.000 0.800 28 A HN 0.607 nan 8.150 nan 0.000 0.453 29 Q N -0.353 119.446 119.800 -0.003 0.000 2.365 29 Q HA 0.290 4.629 4.340 -0.001 0.000 0.203 29 Q C 0.499 176.497 176.000 -0.004 0.000 0.929 29 Q CA 0.380 56.182 55.803 -0.003 0.000 0.948 29 Q CB -0.115 28.621 28.738 -0.002 0.000 1.043 29 Q HN 0.610 nan 8.270 nan 0.000 0.505 30 A N 1.766 124.583 122.820 -0.005 0.000 2.388 30 A HA 0.335 4.655 4.320 -0.001 0.000 0.257 30 A C 0.441 178.020 177.584 -0.008 0.000 1.095 30 A CA -0.233 51.800 52.037 -0.006 0.000 0.791 30 A CB 0.333 19.329 19.000 -0.007 0.000 1.029 30 A HN 0.195 nan 8.150 nan 0.000 0.489 31 T N -0.467 114.082 114.554 -0.009 0.000 2.795 31 T HA 0.599 4.949 4.350 -0.001 0.000 0.282 31 T C -0.538 174.154 174.700 -0.014 0.000 0.980 31 T CA -0.644 61.450 62.100 -0.011 0.000 1.012 31 T CB 1.077 69.939 68.868 -0.009 0.000 0.936 31 T HN 0.541 nan 8.240 nan 0.000 0.457 32 V N 2.981 122.885 119.914 -0.017 0.000 2.443 32 V HA 0.480 4.600 4.120 -0.001 0.000 0.293 32 V C -0.318 175.762 176.094 -0.024 0.000 1.021 32 V CA -0.821 61.465 62.300 -0.023 0.000 0.848 32 V CB 1.708 33.514 31.823 -0.029 0.000 0.998 32 V HN 0.980 nan 8.190 nan 0.000 0.424 33 Q N 3.209 122.994 119.800 -0.023 0.000 2.322 33 Q HA 0.674 5.013 4.340 -0.001 0.000 0.265 33 Q C -0.624 175.359 176.000 -0.028 0.000 0.985 33 Q CA -0.595 55.194 55.803 -0.023 0.000 0.849 33 Q CB 2.662 31.390 28.738 -0.017 0.000 1.274 33 Q HN 0.626 nan 8.270 nan 0.000 0.449 34 V N 2.048 121.943 119.914 -0.032 0.000 2.378 34 V HA 0.316 4.435 4.120 -0.001 0.000 0.288 34 V C -0.223 175.854 176.094 -0.029 0.000 1.016 34 V CA -0.740 61.537 62.300 -0.038 0.000 0.840 34 V CB 1.792 33.582 31.823 -0.055 0.000 0.994 34 V HN 0.836 nan 8.190 nan 0.000 0.431 35 D N 4.627 125.013 120.400 -0.023 0.000 2.441 35 D HA 0.242 4.882 4.640 -0.001 0.000 0.221 35 D C 0.999 177.289 176.300 -0.017 0.000 1.156 35 D CA -0.170 53.820 54.000 -0.017 0.000 0.896 35 D CB 1.409 42.202 40.800 -0.012 0.000 1.028 35 D HN 0.466 nan 8.370 nan 0.000 0.509 36 L N 2.469 123.683 121.223 -0.016 0.000 2.265 36 L HA -0.144 4.195 4.340 -0.001 0.000 0.215 36 L C 2.217 179.084 176.870 -0.006 0.000 1.117 36 L CA 0.867 55.699 54.840 -0.013 0.000 0.782 36 L CB -0.089 41.963 42.059 -0.012 0.000 0.914 36 L HN 0.361 nan 8.230 nan 0.000 0.441 37 T N -1.234 113.317 114.554 -0.005 0.000 2.812 37 T HA -0.115 4.234 4.350 -0.001 0.000 0.264 37 T C 1.989 176.688 174.700 -0.001 0.000 1.042 37 T CA 1.634 63.733 62.100 -0.002 0.000 1.140 37 T CB -0.018 68.849 68.868 -0.002 0.000 0.870 37 T HN 0.504 nan 8.240 nan 0.000 0.445 38 S N -0.032 115.667 115.700 -0.003 0.000 2.503 38 S HA 0.138 4.607 4.470 -0.001 0.000 0.215 38 S C 0.724 175.323 174.600 -0.001 0.000 1.003 38 S CA -0.062 58.138 58.200 -0.001 0.000 0.910 38 S CB 0.063 63.261 63.200 -0.002 0.000 0.790 38 S HN 0.250 nan 8.310 nan 0.000 0.514 39 K N -0.736 119.661 120.400 -0.004 0.000 3.391 39 K HA -0.119 4.200 4.320 -0.001 0.000 0.307 39 K C 0.107 176.702 176.600 -0.008 0.000 1.304 39 K CA 1.491 57.776 56.287 -0.004 0.000 0.904 39 K CB -2.966 29.538 32.500 0.006 0.000 1.293 39 K HN 0.784 nan 8.250 nan 0.000 0.470 40 K N 1.030 121.425 120.400 -0.009 0.000 2.234 40 K HA 0.545 4.865 4.320 -0.001 0.000 0.282 40 K C 0.211 176.800 176.600 -0.018 0.000 1.039 40 K CA -0.199 56.082 56.287 -0.010 0.000 0.928 40 K CB 1.181 33.676 32.500 -0.008 0.000 1.039 40 K HN 0.089 nan 8.250 nan 0.000 0.470 41 V N 3.134 123.036 119.914 -0.019 0.000 2.378 41 V HA 0.412 4.531 4.120 -0.001 0.000 0.288 41 V C -0.020 176.063 176.094 -0.019 0.000 1.016 41 V CA -0.723 61.561 62.300 -0.026 0.000 0.840 41 V CB 1.673 33.475 31.823 -0.035 0.000 0.994 41 V HN 0.918 nan 8.190 nan 0.000 0.431 42 T N 6.772 121.315 114.554 -0.018 0.000 2.771 42 T HA 0.670 5.020 4.350 -0.001 0.000 0.281 42 T C -0.259 174.432 174.700 -0.014 0.000 0.982 42 T CA -0.091 62.001 62.100 -0.014 0.000 0.978 42 T CB 0.755 69.616 68.868 -0.011 0.000 0.930 42 T HN 0.394 nan 8.240 nan 0.000 0.447 43 I N 2.920 123.483 120.570 -0.012 0.000 2.436 43 I HA 0.317 4.487 4.170 -0.001 0.000 0.289 43 I C -0.009 176.103 176.117 -0.008 0.000 1.010 43 I CA -0.773 60.521 61.300 -0.011 0.000 1.098 43 I CB 2.027 40.020 38.000 -0.011 0.000 1.266 43 I HN 0.501 nan 8.210 nan 0.000 0.434 44 T N 3.872 118.421 114.554 -0.008 0.000 2.801 44 T HA 0.461 4.811 4.350 -0.001 0.000 0.306 44 T C -0.317 174.379 174.700 -0.005 0.000 1.020 44 T CA -0.534 61.563 62.100 -0.006 0.000 0.948 44 T CB 0.845 69.709 68.868 -0.006 0.000 0.962 44 T HN 0.575 nan 8.240 nan 0.000 0.465 45 S N 1.127 116.825 115.700 -0.004 0.000 2.537 45 S HA 0.585 5.054 4.470 -0.001 0.000 0.271 45 S C 0.932 175.530 174.600 -0.002 0.000 1.148 45 S CA -0.223 57.975 58.200 -0.003 0.000 0.868 45 S CB 1.026 64.224 63.200 -0.004 0.000 1.115 45 S HN 0.680 nan 8.310 nan 0.000 0.461 46 A N 3.383 126.202 122.820 -0.002 0.000 2.172 46 A HA 0.258 4.578 4.320 -0.001 0.000 0.216 46 A C 0.762 178.346 177.584 -0.000 0.000 1.154 46 A CA 0.656 52.692 52.037 -0.001 0.000 0.701 46 A CB -0.712 18.288 19.000 -0.001 0.000 0.789 46 A HN 0.723 nan 8.150 nan 0.000 0.465 47 L N -0.238 120.985 121.223 -0.000 0.000 2.439 47 L HA 0.393 4.732 4.340 -0.001 0.000 0.269 47 L C 1.198 178.068 176.870 0.001 0.000 1.179 47 L CA -0.350 54.491 54.840 0.001 0.000 0.828 47 L CB 0.419 42.478 42.059 0.001 0.000 1.106 47 L HN 0.281 nan 8.230 nan 0.000 0.467 48 G N 0.195 108.996 108.800 0.001 0.000 2.562 48 G HA2 0.096 4.056 3.960 -0.001 0.000 0.275 48 G HA3 0.096 4.056 3.960 -0.001 0.000 0.275 48 G C 0.578 175.479 174.900 0.002 0.000 1.196 48 G CA -0.364 44.737 45.100 0.002 0.000 0.908 48 G HN 0.862 nan 8.290 nan 0.000 0.524 49 E N 0.197 120.399 120.200 0.002 0.000 2.086 49 E HA -0.239 4.110 4.350 -0.001 0.000 0.200 49 E C 2.623 179.226 176.600 0.005 0.000 1.012 49 E CA 2.067 58.469 56.400 0.003 0.000 0.812 49 E CB -0.076 29.626 29.700 0.003 0.000 0.743 49 E HN 0.686 nan 8.360 nan 0.000 0.453 50 E N 0.744 120.947 120.200 0.005 0.000 2.077 50 E HA -0.269 4.081 4.350 -0.001 0.000 0.193 50 E C 1.787 178.391 176.600 0.007 0.000 0.989 50 E CA 1.684 58.088 56.400 0.006 0.000 0.800 50 E CB -0.795 28.908 29.700 0.005 0.000 0.746 50 E HN 0.497 nan 8.360 nan 0.000 0.452 51 Q N -0.310 119.493 119.800 0.006 0.000 2.084 51 Q HA 0.027 4.366 4.340 -0.001 0.000 0.202 51 Q C 2.513 178.518 176.000 0.008 0.000 0.978 51 Q CA 1.471 57.278 55.803 0.007 0.000 0.844 51 Q CB -0.224 28.517 28.738 0.005 0.000 0.898 51 Q HN 0.549 nan 8.270 nan 0.000 0.426 52 L N 0.130 121.357 121.223 0.007 0.000 2.046 52 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 52 L C 2.465 179.343 176.870 0.013 0.000 1.077 52 L CA 1.247 56.092 54.840 0.007 0.000 0.747 52 L CB -0.315 41.746 42.059 0.003 0.000 0.896 52 L HN 0.152 nan 8.230 nan 0.000 0.432 53 R N -0.800 119.708 120.500 0.013 0.000 2.081 53 R HA -0.126 4.213 4.340 -0.001 0.000 0.235 53 R C 2.310 178.624 176.300 0.024 0.000 1.131 53 R CA 1.834 57.945 56.100 0.019 0.000 0.960 53 R CB -0.637 29.673 30.300 0.016 0.000 0.856 53 R HN 0.303 nan 8.270 nan 0.000 0.436 54 T N 0.822 115.387 114.554 0.019 0.000 2.708 54 T HA -0.128 4.221 4.350 -0.001 0.000 0.266 54 T C 1.937 176.652 174.700 0.025 0.000 1.037 54 T CA 1.426 63.538 62.100 0.019 0.000 1.146 54 T CB -0.243 68.633 68.868 0.014 0.000 0.865 54 T HN 0.389 nan 8.240 nan 0.000 0.435 55 A N 1.072 123.906 122.820 0.023 0.000 1.908 55 A HA -0.041 4.278 4.320 -0.001 0.000 0.218 55 A C 2.279 179.890 177.584 0.044 0.000 1.181 55 A CA 1.331 53.385 52.037 0.028 0.000 0.627 55 A CB -0.768 18.244 19.000 0.019 0.000 0.818 55 A HN 0.535 nan 8.150 nan 0.000 0.445 56 I N -0.485 120.114 120.570 0.048 0.000 2.252 56 I HA -0.221 3.949 4.170 -0.001 0.000 0.245 56 I C 2.944 179.136 176.117 0.125 0.000 1.102 56 I CA 0.920 62.267 61.300 0.078 0.000 1.385 56 I CB -0.329 37.703 38.000 0.052 0.000 1.064 56 I HN 0.355 nan 8.210 nan 0.000 0.414 57 A N 0.029 122.898 122.820 0.081 0.000 1.933 57 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 57 A C 2.458 180.070 177.584 0.047 0.000 1.175 57 A CA 2.038 54.114 52.037 0.064 0.000 0.628 57 A CB -0.658 18.365 19.000 0.038 0.000 0.814 57 A HN 0.360 nan 8.150 nan 0.000 0.444 58 S N -0.404 115.322 115.700 0.044 0.000 2.423 58 S HA 0.026 4.495 4.470 -0.001 0.000 0.231 58 S C 1.994 176.620 174.600 0.043 0.000 1.014 58 S CA 0.948 59.167 58.200 0.032 0.000 0.965 58 S CB -0.261 62.955 63.200 0.028 0.000 0.785 58 S HN 0.771 nan 8.310 nan 0.000 0.495 59 A N 0.111 122.984 122.820 0.088 0.000 2.208 59 A HA 0.486 4.806 4.320 -0.001 0.000 0.209 59 A C 1.536 179.193 177.584 0.122 0.000 1.161 59 A CA 0.871 52.988 52.037 0.133 0.000 0.782 59 A CB -0.421 18.694 19.000 0.192 0.000 0.816 59 A HN 0.799 nan 8.150 nan 0.000 0.477 60 G N -2.728 106.081 108.800 0.014 0.000 2.159 60 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.170 60 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.170 60 G C -0.336 174.277 174.900 -0.478 0.000 1.007 60 G CA -0.108 44.842 45.100 -0.250 0.000 0.672 60 G HN 0.399 nan 8.290 nan 0.000 0.507 61 Y N 0.469 120.769 120.300 -0.000 0.000 2.327 61 Y HA 0.616 5.166 4.550 -0.000 0.000 0.325 61 Y C 0.142 176.042 175.900 -0.000 0.000 0.999 61 Y CA -1.180 56.920 58.100 -0.000 0.000 1.195 61 Y CB 1.717 40.177 38.460 -0.000 0.000 1.132 61 Y HN 0.119 nan 8.280 nan 0.000 0.455 62 E N 2.185 122.444 120.200 0.098 0.000 2.360 62 E HA 0.326 4.676 4.350 -0.001 0.000 0.269 62 E C -1.099 175.545 176.600 0.074 0.000 1.022 62 E CA -0.151 56.288 56.400 0.064 0.000 0.887 62 E CB 0.851 30.569 29.700 0.030 0.000 0.990 62 E HN 0.388 nan 8.360 nan 0.000 0.426 63 V N 4.263 124.209 119.914 0.054 0.000 2.465 63 V HA 0.238 4.357 4.120 -0.001 0.000 0.279 63 V C 0.398 176.509 176.094 0.028 0.000 1.045 63 V CA -0.532 61.792 62.300 0.041 0.000 0.938 63 V CB 1.425 33.267 31.823 0.032 0.000 0.986 63 V HN 0.654 nan 8.190 nan 0.000 0.467 64 E N 0.000 120.215 120.200 0.025 0.000 2.725 64 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 64 E CA 0.000 56.411 56.400 0.018 0.000 0.976 64 E CB 0.000 29.711 29.700 0.018 0.000 0.812 64 E HN 0.000 nan 8.360 nan 0.000 0.440