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 1c9s_1_L DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.000 5 T C 0.000 174.729 174.700 0.048 0.000 0.000 5 T CA 0.000 62.122 62.100 0.037 0.000 0.000 5 T CB 0.000 68.881 68.868 0.022 0.000 0.000 6 N N 1.070 119.804 118.700 0.056 0.000 2.328 6 N HA 0.324 5.068 4.740 0.006 0.000 0.247 6 N C -0.238 175.330 175.510 0.095 0.000 1.165 6 N CA -0.258 52.834 53.050 0.070 0.000 0.873 6 N CB 0.449 38.969 38.487 0.056 0.000 1.125 6 N HN 0.259 nan 8.380 nan 0.000 0.513 7 S N 0.099 115.866 115.700 0.112 0.000 2.589 7 S HA 0.001 4.475 4.470 0.006 0.000 0.265 7 S C 0.048 174.760 174.600 0.187 0.000 1.342 7 S CA -0.259 58.027 58.200 0.144 0.000 1.005 7 S CB 0.915 64.219 63.200 0.174 0.000 0.909 7 S HN 0.273 nan 8.310 nan 0.000 0.555 8 D N 0.158 120.667 120.400 0.182 0.000 2.361 8 D HA 0.423 5.067 4.640 0.006 0.000 0.239 8 D C -0.407 175.996 176.300 0.171 0.000 1.200 8 D CA 0.007 54.077 54.000 0.116 0.000 0.915 8 D CB 0.365 41.175 40.800 0.016 0.000 1.170 8 D HN 0.345 nan 8.370 nan 0.000 0.444 9 F N -0.729 119.211 119.950 -0.018 0.000 2.650 9 F HA 0.609 5.140 4.527 0.007 0.000 0.320 9 F C -1.127 174.589 175.800 -0.140 0.000 1.091 9 F CA -1.285 56.636 58.000 -0.131 0.000 0.962 9 F CB 0.985 39.929 39.000 -0.094 0.000 1.363 9 F HN 0.079 nan 8.300 nan 0.000 0.482 10 V N 2.009 121.934 119.914 0.019 0.000 2.769 10 V HA 0.796 4.920 4.120 0.006 0.000 0.312 10 V C -1.451 174.710 176.094 0.112 0.000 1.061 10 V CA -0.805 61.474 62.300 -0.035 0.000 0.931 10 V CB 2.038 33.785 31.823 -0.126 0.000 1.010 10 V HN 0.819 nan 8.190 nan 0.000 0.433 11 V N 7.490 127.445 119.914 0.069 0.000 2.398 11 V HA 0.558 4.682 4.120 0.006 0.000 0.286 11 V C -0.275 175.821 176.094 0.003 0.000 1.026 11 V CA -0.302 62.044 62.300 0.075 0.000 0.868 11 V CB 1.320 33.209 31.823 0.109 0.000 0.982 11 V HN 0.731 nan 8.190 nan 0.000 0.443 12 I N 4.724 125.302 120.570 0.014 0.000 2.447 12 I HA 0.477 4.651 4.170 0.006 0.000 0.287 12 I C -0.251 175.895 176.117 0.048 0.000 1.023 12 I CA -0.412 60.895 61.300 0.010 0.000 1.083 12 I CB 1.812 39.806 38.000 -0.011 0.000 1.245 12 I HN 0.485 nan 8.210 nan 0.000 0.434 13 K N 5.422 125.881 120.400 0.098 0.000 2.265 13 K HA 0.760 5.084 4.320 0.006 0.000 0.267 13 K C -0.401 176.250 176.600 0.084 0.000 0.994 13 K CA -0.567 55.783 56.287 0.105 0.000 0.860 13 K CB 1.439 34.035 32.500 0.161 0.000 1.099 13 K HN 0.742 nan 8.250 nan 0.000 0.448 14 A N 5.066 127.913 122.820 0.046 0.000 2.488 14 A HA 0.182 4.505 4.320 0.006 0.000 0.249 14 A C 0.504 178.108 177.584 0.033 0.000 1.083 14 A CA -0.134 51.922 52.037 0.032 0.000 0.768 14 A CB -0.054 18.954 19.000 0.015 0.000 1.017 14 A HN 0.927 nan 8.150 nan 0.000 0.496 15 L N 1.599 122.842 121.223 0.034 0.000 2.667 15 L HA 0.243 4.586 4.340 0.006 0.000 0.232 15 L C 0.744 177.621 176.870 0.012 0.000 1.138 15 L CA 0.221 55.075 54.840 0.023 0.000 0.921 15 L CB -0.436 41.642 42.059 0.032 0.000 1.180 15 L HN 0.963 nan 8.230 nan 0.000 0.487 16 E N -2.114 118.092 120.200 0.011 0.000 2.423 16 E HA 0.260 4.614 4.350 0.006 0.000 0.280 16 E C -1.534 175.068 176.600 0.003 0.000 1.030 16 E CA -0.953 55.450 56.400 0.005 0.000 0.812 16 E CB 1.180 30.883 29.700 0.006 0.000 1.313 16 E HN -0.219 nan 8.360 nan 0.000 0.456 17 D N -0.115 120.285 120.400 0.000 0.000 2.368 17 D HA 0.330 4.973 4.640 0.006 0.000 0.240 17 D C 1.012 177.309 176.300 -0.004 0.000 1.169 17 D CA 1.713 55.712 54.000 -0.002 0.000 0.906 17 D CB 0.992 41.790 40.800 -0.002 0.000 1.187 17 D HN 0.866 nan 8.370 nan 0.000 0.435 18 G N -0.105 108.690 108.800 -0.008 0.000 2.143 18 G HA2 -0.254 3.710 3.960 0.006 0.000 0.249 18 G HA3 -0.254 3.710 3.960 0.006 0.000 0.249 18 G C 0.319 175.208 174.900 -0.018 0.000 0.981 18 G CA 0.139 45.231 45.100 -0.013 0.000 0.665 18 G HN 0.473 nan 8.290 nan 0.000 0.528 19 V N 1.366 121.270 119.914 -0.016 0.000 2.599 19 V HA 0.136 4.260 4.120 0.006 0.000 0.300 19 V C 0.795 176.865 176.094 -0.041 0.000 1.034 19 V CA 0.144 62.431 62.300 -0.022 0.000 1.115 19 V CB 0.868 32.684 31.823 -0.012 0.000 0.934 19 V HN 0.434 nan 8.190 nan 0.000 0.485 20 N N 3.410 122.075 118.700 -0.058 0.000 2.419 20 N HA 0.430 5.174 4.740 0.006 0.000 0.277 20 N C -1.064 174.379 175.510 -0.112 0.000 1.006 20 N CA -0.470 52.522 53.050 -0.097 0.000 0.923 20 N CB 2.254 40.669 38.487 -0.120 0.000 1.140 20 N HN 0.386 nan 8.380 nan 0.000 0.488 21 V N 4.533 124.373 119.914 -0.123 0.000 2.334 21 V HA 0.421 4.545 4.120 0.006 0.000 0.281 21 V C 0.138 176.116 176.094 -0.193 0.000 1.016 21 V CA -0.522 61.703 62.300 -0.125 0.000 0.832 21 V CB 0.854 32.632 31.823 -0.075 0.000 0.999 21 V HN 0.522 nan 8.190 nan 0.000 0.439 22 I N 4.067 124.476 120.570 -0.270 0.000 2.362 22 I HA 0.522 4.695 4.170 0.006 0.000 0.289 22 I C 0.934 176.836 176.117 -0.359 0.000 0.994 22 I CA -0.357 60.676 61.300 -0.444 0.000 1.158 22 I CB 1.762 39.295 38.000 -0.778 0.000 1.315 22 I HN 0.670 nan 8.210 nan 0.000 0.451 23 G N 6.932 115.506 108.800 -0.377 0.000 2.333 23 G HA2 0.526 4.490 3.960 0.006 0.000 0.290 23 G HA3 0.526 4.490 3.960 0.006 0.000 0.290 23 G C -0.672 174.049 174.900 -0.297 0.000 1.150 23 G CA -0.335 44.563 45.100 -0.335 0.000 0.895 23 G HN 0.283 nan 8.290 nan 0.000 0.444 24 L N 2.032 123.274 121.223 0.031 0.000 2.334 24 L HA 0.376 4.720 4.340 0.006 0.000 0.277 24 L C 1.310 178.371 176.870 0.319 0.000 1.075 24 L CA -0.430 54.535 54.840 0.208 0.000 0.804 24 L CB 1.562 43.751 42.059 0.216 0.000 1.174 24 L HN 0.648 nan 8.230 nan 0.000 0.438 25 T N 0.284 115.049 114.554 0.352 0.000 2.902 25 T HA 0.197 4.551 4.350 0.006 0.000 0.301 25 T C 0.347 175.159 174.700 0.187 0.000 1.012 25 T CA -0.635 61.651 62.100 0.311 0.000 1.151 25 T CB 0.297 69.306 68.868 0.235 0.000 0.946 25 T HN 0.566 nan 8.240 nan 0.000 0.542 26 R N 1.838 122.424 120.500 0.145 0.000 2.543 26 R HA 0.501 4.845 4.340 0.006 0.000 0.277 26 R C 0.855 177.183 176.300 0.047 0.000 1.074 26 R CA 1.001 57.145 56.100 0.074 0.000 1.076 26 R CB -0.344 29.973 30.300 0.029 0.000 0.993 26 R HN 1.178 nan 8.270 nan 0.000 0.459 27 G N 1.336 110.154 108.800 0.031 0.000 2.306 27 G HA2 -0.076 3.888 3.960 0.006 0.000 0.262 27 G HA3 -0.076 3.888 3.960 0.006 0.000 0.262 27 G C 0.108 175.022 174.900 0.023 0.000 1.263 27 G CA -0.113 44.998 45.100 0.018 0.000 1.088 27 G HN 0.707 nan 8.290 nan 0.000 0.489 28 A N -0.741 122.090 122.820 0.019 0.000 1.969 28 A HA 0.328 4.651 4.320 0.006 0.000 0.218 28 A C 1.063 178.661 177.584 0.023 0.000 1.169 28 A CA 2.528 54.575 52.037 0.016 0.000 0.635 28 A CB -0.357 18.650 19.000 0.012 0.000 0.810 28 A HN 0.792 nan 8.150 nan 0.000 0.445 29 D N -1.012 119.407 120.400 0.032 0.000 2.229 29 D HA 0.481 5.124 4.640 0.006 0.000 0.249 29 D C -0.902 175.431 176.300 0.055 0.000 1.027 29 D CA 0.182 54.204 54.000 0.037 0.000 0.923 29 D CB 1.177 42.001 40.800 0.039 0.000 1.174 29 D HN -0.044 nan 8.370 nan 0.000 0.443 30 T N 3.458 118.042 114.554 0.050 0.000 3.155 30 T HA 0.378 4.732 4.350 0.006 0.000 0.384 30 T C 0.020 174.756 174.700 0.061 0.000 1.351 30 T CA -0.758 61.386 62.100 0.074 0.000 1.198 30 T CB 0.280 69.186 68.868 0.064 0.000 1.106 30 T HN 0.376 nan 8.240 nan 0.000 0.564 31 R N 0.759 121.321 120.500 0.103 0.000 2.960 31 R HA 0.759 5.103 4.340 0.006 0.000 0.249 31 R C -1.247 175.219 176.300 0.276 0.000 1.192 31 R CA -0.915 55.228 56.100 0.071 0.000 1.035 31 R CB 0.855 31.184 30.300 0.049 0.000 1.234 31 R HN 0.077 nan 8.270 nan 0.000 0.493 32 F N 1.518 121.490 119.950 0.037 0.000 2.404 32 F HA 0.260 4.791 4.527 0.007 0.000 0.345 32 F C 1.096 176.923 175.800 0.043 0.000 1.110 32 F CA -1.081 56.913 58.000 -0.009 0.000 1.130 32 F CB 1.090 40.066 39.000 -0.040 0.000 1.129 32 F HN 0.808 nan 8.300 nan 0.000 0.500 33 H N -0.969 118.245 119.070 0.240 0.000 2.750 33 H HA 0.285 4.845 4.556 0.006 0.000 0.263 33 H C -0.370 175.078 175.328 0.199 0.000 0.964 33 H CA 0.146 56.303 56.048 0.181 0.000 1.205 33 H CB 0.277 30.128 29.762 0.147 0.000 1.454 33 H HN 0.576 nan 8.280 nan 0.000 0.503 34 H N 0.225 119.145 119.070 -0.251 0.000 3.112 34 H HA 0.477 5.036 4.556 0.006 0.000 0.347 34 H C -1.654 173.537 175.328 -0.228 0.000 1.188 34 H CA -0.573 55.395 56.048 -0.134 0.000 1.240 34 H CB 1.605 31.353 29.762 -0.023 0.000 1.920 34 H HN 0.257 nan 8.280 nan 0.000 0.535 35 S N 3.079 118.275 115.700 -0.841 0.000 2.659 35 S HA 0.388 4.862 4.470 0.006 0.000 0.312 35 S C -0.562 173.640 174.600 -0.665 0.000 1.114 35 S CA -1.030 56.816 58.200 -0.590 0.000 1.063 35 S CB 1.760 64.736 63.200 -0.373 0.000 0.996 35 S HN 0.630 nan 8.310 nan 0.000 0.478 36 E N 2.219 122.220 120.200 -0.331 0.000 2.229 36 E HA 0.338 4.692 4.350 0.006 0.000 0.283 36 E C -0.950 175.596 176.600 -0.090 0.000 1.030 36 E CA -0.241 56.103 56.400 -0.094 0.000 0.836 36 E CB 0.633 30.383 29.700 0.083 0.000 1.068 36 E HN 0.551 nan 8.360 nan 0.000 0.401 37 K N 4.140 124.501 120.400 -0.064 0.000 2.234 37 K HA 0.377 4.700 4.320 0.006 0.000 0.277 37 K C -0.683 175.903 176.600 -0.022 0.000 1.038 37 K CA -0.287 55.971 56.287 -0.049 0.000 0.888 37 K CB 0.815 33.288 32.500 -0.046 0.000 1.091 37 K HN 0.457 nan 8.250 nan 0.000 0.467 38 L N 2.782 123.993 121.223 -0.021 0.000 2.317 38 L HA 0.376 4.720 4.340 0.006 0.000 0.281 38 L C -0.096 176.770 176.870 -0.007 0.000 1.024 38 L CA -1.022 53.812 54.840 -0.009 0.000 0.810 38 L CB 1.467 43.522 42.059 -0.007 0.000 1.240 38 L HN 0.553 nan 8.230 nan 0.000 0.427 39 D N 1.607 122.005 120.400 -0.003 0.000 2.387 39 D HA 0.133 4.777 4.640 0.006 0.000 0.251 39 D C -0.061 176.240 176.300 0.001 0.000 1.141 39 D CA -0.432 53.566 54.000 -0.002 0.000 0.987 39 D CB 1.180 41.979 40.800 -0.001 0.000 1.116 39 D HN 0.283 nan 8.370 nan 0.000 0.491 40 K N -0.035 120.365 120.400 0.001 0.000 2.447 40 K HA 0.216 4.540 4.320 0.006 0.000 0.281 40 K C 0.875 177.476 176.600 0.003 0.000 1.031 40 K CA 0.729 57.017 56.287 0.003 0.000 1.019 40 K CB 0.022 32.522 32.500 0.000 0.000 0.918 40 K HN 0.591 nan 8.250 nan 0.000 0.476 41 G N 2.948 111.751 108.800 0.006 0.000 2.241 41 G HA2 -0.269 3.695 3.960 0.006 0.000 0.244 41 G HA3 -0.269 3.695 3.960 0.006 0.000 0.244 41 G C -0.167 174.739 174.900 0.009 0.000 0.998 41 G CA 0.178 45.281 45.100 0.005 0.000 0.621 41 G HN 0.686 nan 8.290 nan 0.000 0.519 42 E N -0.133 120.072 120.200 0.009 0.000 2.390 42 E HA 0.477 4.830 4.350 0.006 0.000 0.261 42 E C -0.181 176.429 176.600 0.016 0.000 1.076 42 E CA -0.071 56.334 56.400 0.008 0.000 0.905 42 E CB 1.757 31.460 29.700 0.005 0.000 0.984 42 E HN 0.150 nan 8.360 nan 0.000 0.427 43 V N 3.179 123.101 119.914 0.014 0.000 2.540 43 V HA 0.306 4.429 4.120 0.006 0.000 0.302 43 V C -0.873 175.224 176.094 0.006 0.000 1.035 43 V CA -0.808 61.504 62.300 0.020 0.000 0.873 43 V CB 1.620 33.459 31.823 0.026 0.000 0.992 43 V HN 0.402 nan 8.190 nan 0.000 0.428 44 L N 6.353 127.579 121.223 0.005 0.000 2.341 44 L HA 0.714 5.057 4.340 0.006 0.000 0.278 44 L C -0.845 176.020 176.870 -0.009 0.000 1.005 44 L CA 0.025 54.860 54.840 -0.008 0.000 0.818 44 L CB 1.571 43.624 42.059 -0.008 0.000 1.259 44 L HN 0.575 nan 8.230 nan 0.000 0.418 45 I N 5.275 125.825 120.570 -0.032 0.000 2.411 45 I HA 0.718 4.892 4.170 0.006 0.000 0.284 45 I C -0.357 175.725 176.117 -0.059 0.000 1.012 45 I CA -0.296 60.981 61.300 -0.039 0.000 1.119 45 I CB 1.655 39.574 38.000 -0.135 0.000 1.261 45 I HN 0.730 nan 8.210 nan 0.000 0.448 46 A N 5.979 128.790 122.820 -0.015 0.000 2.356 46 A HA 0.686 5.010 4.320 0.006 0.000 0.310 46 A C -0.663 176.884 177.584 -0.062 0.000 1.075 46 A CA -0.610 51.394 52.037 -0.054 0.000 0.746 46 A CB 1.211 20.164 19.000 -0.079 0.000 1.221 46 A HN 0.669 nan 8.150 nan 0.000 0.443 47 Q N 0.528 120.298 119.800 -0.050 0.000 2.312 47 Q HA 0.458 4.801 4.340 0.006 0.000 0.236 47 Q C -1.115 174.772 176.000 -0.188 0.000 0.965 47 Q CA -0.204 55.576 55.803 -0.039 0.000 0.894 47 Q CB 0.879 29.650 28.738 0.055 0.000 1.225 47 Q HN 0.647 nan 8.270 nan 0.000 0.478 48 F N 0.747 120.749 119.950 0.087 0.000 2.418 48 F HA 0.250 4.779 4.527 0.005 0.000 0.341 48 F C 1.004 176.842 175.800 0.064 0.000 1.120 48 F CA 0.101 58.142 58.000 0.069 0.000 1.232 48 F CB 0.990 40.017 39.000 0.046 0.000 1.175 48 F HN 0.524 nan 8.300 nan 0.000 0.569 49 T N -2.201 112.507 114.554 0.257 0.000 2.681 49 T HA 0.246 4.599 4.350 0.006 0.000 0.296 49 T C 0.649 175.399 174.700 0.083 0.000 1.157 49 T CA -0.694 61.494 62.100 0.146 0.000 1.025 49 T CB 1.313 70.262 68.868 0.136 0.000 1.441 49 T HN 0.635 nan 8.240 nan 0.000 0.504 50 E N -0.267 119.938 120.200 0.008 0.000 2.110 50 E HA -0.219 4.134 4.350 0.006 0.000 0.193 50 E C 1.264 177.685 176.600 -0.298 0.000 0.988 50 E CA 1.609 57.912 56.400 -0.162 0.000 0.804 50 E CB -0.194 29.348 29.700 -0.264 0.000 0.745 50 E HN 0.758 nan 8.360 nan 0.000 0.458 51 H N -1.420 117.638 119.070 -0.019 0.000 2.592 51 H HA 0.211 4.771 4.556 0.006 0.000 0.265 51 H C -0.342 174.988 175.328 0.005 0.000 0.955 51 H CA 0.761 56.750 56.048 -0.098 0.000 1.175 51 H CB 1.007 30.592 29.762 -0.295 0.000 1.433 51 H HN -0.103 nan 8.280 nan 0.000 0.537 52 T N -0.018 114.666 114.554 0.217 0.000 2.833 52 T HA 0.207 4.561 4.350 0.006 0.000 0.297 52 T C 0.461 175.370 174.700 0.349 0.000 1.015 52 T CA -0.471 61.839 62.100 0.351 0.000 0.963 52 T CB 1.269 70.366 68.868 0.381 0.000 0.955 52 T HN 0.286 nan 8.240 nan 0.000 0.449 53 S N 0.990 116.862 115.700 0.286 0.000 2.603 53 S HA 0.669 5.143 4.470 0.006 0.000 0.232 53 S C 0.434 175.136 174.600 0.171 0.000 1.016 53 S CA -0.337 57.977 58.200 0.190 0.000 0.976 53 S CB 0.481 63.715 63.200 0.057 0.000 0.921 53 S HN 0.861 nan 8.310 nan 0.000 0.516 54 A N 0.880 123.894 122.820 0.323 0.000 2.594 54 A HA 0.789 5.112 4.320 0.006 0.000 0.295 54 A C -1.476 176.275 177.584 0.278 0.000 1.071 54 A CA -0.775 51.451 52.037 0.315 0.000 0.685 54 A CB 1.029 20.127 19.000 0.165 0.000 1.285 54 A HN 0.389 nan 8.150 nan 0.000 0.405 55 I N 1.097 121.804 120.570 0.227 0.000 2.533 55 I HA 0.452 4.626 4.170 0.006 0.000 0.290 55 I C -0.281 175.850 176.117 0.023 0.000 1.056 55 I CA -0.506 60.832 61.300 0.064 0.000 1.057 55 I CB 2.291 40.279 38.000 -0.020 0.000 1.240 55 I HN 0.689 nan 8.210 nan 0.000 0.423 56 K N 5.385 125.752 120.400 -0.056 0.000 2.270 56 K HA 0.749 5.073 4.320 0.006 0.000 0.255 56 K C -1.612 174.935 176.600 -0.089 0.000 0.936 56 K CA -0.552 55.702 56.287 -0.054 0.000 0.809 56 K CB 2.172 34.635 32.500 -0.060 0.000 1.131 56 K HN 0.404 nan 8.250 nan 0.000 0.427 57 V N 4.720 124.604 119.914 -0.051 0.000 2.487 57 V HA 0.476 4.600 4.120 0.006 0.000 0.298 57 V C -0.463 175.609 176.094 -0.036 0.000 1.028 57 V CA -0.834 61.434 62.300 -0.053 0.000 0.860 57 V CB 1.519 33.320 31.823 -0.037 0.000 0.991 57 V HN 0.785 nan 8.190 nan 0.000 0.427 58 R N 2.594 123.066 120.500 -0.046 0.000 2.711 58 R HA 0.817 5.160 4.340 0.006 0.000 0.284 58 R C 0.255 176.544 176.300 -0.018 0.000 0.968 58 R CA -0.053 56.033 56.100 -0.024 0.000 0.924 58 R CB 2.058 32.344 30.300 -0.023 0.000 1.162 58 R HN 1.130 nan 8.270 nan 0.000 0.465 59 G N 1.629 110.425 108.800 -0.005 0.000 2.663 59 G HA2 -0.202 3.762 3.960 0.006 0.000 0.686 59 G HA3 -0.202 3.762 3.960 0.006 0.000 0.686 59 G C -1.186 173.718 174.900 0.007 0.000 1.288 59 G CA -0.899 44.200 45.100 -0.001 0.000 0.836 59 G HN 0.511 nan 8.290 nan 0.000 0.584 60 K N 0.350 120.757 120.400 0.013 0.000 2.316 60 K HA 0.623 4.946 4.320 0.006 0.000 0.289 60 K C 0.286 176.907 176.600 0.034 0.000 1.070 60 K CA 0.380 56.681 56.287 0.023 0.000 0.928 60 K CB 0.274 32.787 32.500 0.022 0.000 1.039 60 K HN 1.583 nan 8.250 nan 0.000 0.480 61 A N 4.121 126.972 122.820 0.050 0.000 2.594 61 A HA 0.331 4.654 4.320 0.006 0.000 0.295 61 A C -2.216 175.443 177.584 0.126 0.000 1.071 61 A CA -0.748 51.331 52.037 0.071 0.000 0.685 61 A CB 0.852 19.874 19.000 0.037 0.000 1.285 61 A HN 0.715 nan 8.150 nan 0.000 0.405 62 Y N 1.314 121.614 120.300 0.000 0.000 2.331 62 Y HA 0.757 5.309 4.550 0.004 0.000 0.338 62 Y C -0.850 175.052 175.900 0.005 0.000 0.992 62 Y CA -0.764 57.338 58.100 0.004 0.000 1.121 62 Y CB 0.975 39.438 38.460 0.004 0.000 1.184 62 Y HN 0.540 nan 8.280 nan 0.000 0.469 63 I N 6.350 126.617 120.570 -0.506 0.000 2.466 63 I HA 0.340 4.513 4.170 0.006 0.000 0.289 63 I C -1.084 174.746 176.117 -0.479 0.000 1.026 63 I CA -0.773 60.316 61.300 -0.352 0.000 1.078 63 I CB 2.091 39.987 38.000 -0.173 0.000 1.249 63 I HN 0.544 nan 8.210 nan 0.000 0.429 64 Q N 4.412 124.013 119.800 -0.333 0.000 2.312 64 Q HA 0.650 4.994 4.340 0.006 0.000 0.263 64 Q C -0.402 175.497 176.000 -0.168 0.000 0.995 64 Q CA -0.720 54.940 55.803 -0.239 0.000 0.853 64 Q CB 2.743 31.395 28.738 -0.142 0.000 1.300 64 Q HN 0.776 nan 8.270 nan 0.000 0.448 65 T N -2.345 112.105 114.554 -0.173 0.000 2.804 65 T HA 0.360 4.714 4.350 0.006 0.000 0.290 65 T C 0.621 175.166 174.700 -0.259 0.000 1.099 65 T CA -0.899 61.064 62.100 -0.229 0.000 1.011 65 T CB 1.114 69.863 68.868 -0.198 0.000 1.291 65 T HN 0.768 nan 8.240 nan 0.000 0.523 66 R N -0.253 120.014 120.500 -0.387 0.000 2.189 66 R HA -0.019 4.324 4.340 0.006 0.000 0.223 66 R C 0.990 177.144 176.300 -0.243 0.000 1.092 66 R CA 1.220 57.119 56.100 -0.335 0.000 0.989 66 R CB -0.692 29.383 30.300 -0.375 0.000 0.876 66 R HN 0.639 nan 8.270 nan 0.000 0.457 67 H N 0.167 119.201 119.070 -0.060 0.000 2.533 67 H HA 0.365 4.923 4.556 0.003 0.000 0.271 67 H C 0.892 176.197 175.328 -0.040 0.000 1.000 67 H CA 0.662 56.685 56.048 -0.042 0.000 1.149 67 H CB 0.508 30.252 29.762 -0.031 0.000 1.375 67 H HN 0.561 nan 8.280 nan 0.000 0.582 68 G N -0.122 108.689 108.800 0.017 0.000 2.315 68 G HA2 0.039 4.003 3.960 0.006 0.000 0.296 68 G HA3 0.039 4.003 3.960 0.006 0.000 0.296 68 G C -0.997 173.871 174.900 -0.054 0.000 1.289 68 G CA -0.432 44.669 45.100 0.001 0.000 0.996 68 G HN 0.378 nan 8.290 nan 0.000 0.487 69 V N -1.645 118.239 119.914 -0.050 0.000 2.769 69 V HA 0.959 5.083 4.120 0.006 0.000 0.312 69 V C 0.067 176.106 176.094 -0.093 0.000 1.058 69 V CA -0.816 61.405 62.300 -0.132 0.000 0.952 69 V CB 1.670 33.435 31.823 -0.097 0.000 1.019 69 V HN 1.671 nan 8.190 nan 0.000 0.445 70 I N 0.982 121.455 120.570 -0.161 0.000 2.842 70 I HA 0.525 4.699 4.170 0.006 0.000 0.297 70 I C -1.079 174.998 176.117 -0.066 0.000 1.380 70 I CA -0.309 60.949 61.300 -0.069 0.000 1.018 70 I CB 2.503 40.476 38.000 -0.045 0.000 1.311 70 I HN 0.895 nan 8.210 nan 0.000 0.439 71 E N 3.997 124.207 120.200 0.018 0.000 2.158 71 E HA 0.405 4.759 4.350 0.006 0.000 0.271 71 E C -0.759 175.859 176.600 0.030 0.000 0.911 71 E CA -0.635 55.797 56.400 0.054 0.000 0.767 71 E CB 1.782 31.546 29.700 0.107 0.000 1.120 71 E HN 0.592 nan 8.360 nan 0.000 0.405 72 S N 2.794 118.509 115.700 0.024 0.000 2.603 72 S HA 0.323 4.797 4.470 0.006 0.000 0.268 72 S C -0.061 174.554 174.600 0.026 0.000 1.317 72 S CA -0.752 57.459 58.200 0.018 0.000 1.012 72 S CB 1.181 64.386 63.200 0.008 0.000 0.926 72 S HN 0.445 nan 8.310 nan 0.000 0.539 73 E N -0.234 119.978 120.200 0.020 0.000 2.256 73 E HA 0.587 4.941 4.350 0.006 0.000 0.268 73 E C -0.124 176.484 176.600 0.014 0.000 0.877 73 E CA -0.934 55.478 56.400 0.019 0.000 0.757 73 E CB 2.134 31.846 29.700 0.019 0.000 1.183 73 E HN 0.790 nan 8.360 nan 0.000 0.418 74 G N 0.000 108.808 108.800 0.013 0.000 5.446 74 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 74 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 74 G CA 0.000 45.106 45.100 0.010 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925