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 3bp8_1_D DATA FIRST_RESID 13 DATA SEQUENCE MAPALVAAFG GKENITNLDA CITRLRVSVA DVSKVDQAGL KKLGAAGVVV DATA SEQUENCE AGSGVQAIFG TKSDNLKTEM DEYIR 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 13 M HA 0.000 nan 4.480 nan 0.000 0.000 13 M C 0.000 176.235 176.300 -0.108 0.000 0.000 13 M CA 0.000 55.256 55.300 -0.073 0.000 0.000 13 M CB 0.000 32.570 32.600 -0.050 0.000 0.000 14 A N 0.723 123.451 122.820 -0.154 0.000 2.229 14 A HA 0.468 4.789 4.320 0.003 0.000 0.211 14 A C -1.042 176.373 177.584 -0.281 0.000 1.193 14 A CA 0.611 52.547 52.037 -0.169 0.000 0.879 14 A CB -0.836 18.086 19.000 -0.129 0.000 0.911 14 A HN 0.489 nan 8.150 nan 0.000 0.492 15 P HA 0.003 nan 4.420 nan 0.000 0.222 15 P C 1.108 178.186 177.300 -0.370 0.000 1.153 15 P CA 1.633 64.127 63.100 -1.011 0.000 0.798 15 P CB 0.169 31.162 31.700 -1.177 0.000 0.796 16 A N -0.996 121.707 122.820 -0.197 0.000 2.267 16 A HA 0.125 4.446 4.320 0.003 0.000 0.213 16 A C 1.898 179.477 177.584 -0.008 0.000 1.192 16 A CA 0.156 52.154 52.037 -0.064 0.000 0.851 16 A CB -0.916 18.055 19.000 -0.048 0.000 0.881 16 A HN 0.109 nan 8.150 nan 0.000 0.494 17 L N -0.620 120.594 121.223 -0.016 0.000 2.375 17 L HA 0.113 4.455 4.340 0.003 0.000 0.215 17 L C 1.931 178.938 176.870 0.228 0.000 1.108 17 L CA 1.274 56.157 54.840 0.071 0.000 0.830 17 L CB 0.147 42.200 42.059 -0.010 0.000 0.959 17 L HN 0.138 nan 8.230 nan 0.000 0.457 18 V N -0.806 119.200 119.914 0.153 0.000 2.788 18 V HA 0.012 4.134 4.120 0.003 0.000 0.251 18 V C 2.531 178.764 176.094 0.233 0.000 1.068 18 V CA 1.088 63.519 62.300 0.218 0.000 1.090 18 V CB -0.751 31.202 31.823 0.217 0.000 0.710 18 V HN 0.451 nan 8.190 nan 0.000 0.467 19 A N 0.325 123.242 122.820 0.161 0.000 2.014 19 A HA 0.109 4.430 4.320 0.003 0.000 0.218 19 A C 2.305 179.943 177.584 0.090 0.000 1.163 19 A CA 1.414 53.523 52.037 0.120 0.000 0.652 19 A CB -0.467 18.583 19.000 0.083 0.000 0.808 19 A HN 0.518 nan 8.150 nan 0.000 0.449 20 A N -1.724 121.138 122.820 0.070 0.000 2.172 20 A HA 0.152 4.474 4.320 0.003 0.000 0.216 20 A C 1.508 178.976 177.584 -0.194 0.000 1.154 20 A CA 0.933 52.930 52.037 -0.066 0.000 0.701 20 A CB -0.594 18.337 19.000 -0.116 0.000 0.789 20 A HN 0.477 nan 8.150 nan 0.000 0.465 21 F N -1.984 117.986 119.950 0.032 0.000 2.721 21 F HA 0.378 4.906 4.527 0.001 0.000 0.301 21 F C 1.886 177.702 175.800 0.027 0.000 1.096 21 F CA 0.786 58.804 58.000 0.030 0.000 1.308 21 F CB 0.816 39.831 39.000 0.025 0.000 1.086 21 F HN 0.354 nan 8.300 nan 0.000 0.587 22 G N -0.349 108.552 108.800 0.169 0.000 2.541 22 G HA2 0.204 4.166 3.960 0.003 0.000 0.201 22 G HA3 0.204 4.166 3.960 0.003 0.000 0.201 22 G C 0.494 175.458 174.900 0.106 0.000 1.026 22 G CA -0.249 44.918 45.100 0.111 0.000 0.687 22 G HN 1.000 nan 8.290 nan 0.000 0.492 23 G N -0.567 108.311 108.800 0.131 0.000 2.402 23 G HA2 0.435 4.396 3.960 0.003 0.000 0.666 23 G HA3 0.435 4.396 3.960 0.003 0.000 0.666 23 G C 0.260 175.203 174.900 0.072 0.000 1.402 23 G CA 0.521 45.684 45.100 0.104 0.000 0.920 23 G HN 0.956 nan 8.290 nan 0.000 0.651 24 K N 0.023 120.455 120.400 0.052 0.000 2.259 24 K HA -0.266 4.056 4.320 0.003 0.000 0.206 24 K C 2.100 178.706 176.600 0.010 0.000 1.044 24 K CA 2.788 59.085 56.287 0.017 0.000 0.931 24 K CB -0.015 32.476 32.500 -0.015 0.000 0.726 24 K HN 0.604 nan 8.250 nan 0.000 0.467 25 E N -0.488 119.723 120.200 0.018 0.000 2.481 25 E HA -0.096 4.256 4.350 0.003 0.000 0.195 25 E C 1.292 177.905 176.600 0.023 0.000 1.047 25 E CA 0.825 57.233 56.400 0.015 0.000 0.867 25 E CB -0.123 29.585 29.700 0.014 0.000 0.858 25 E HN 0.339 nan 8.360 nan 0.000 0.513 26 N N 0.334 119.056 118.700 0.037 0.000 2.257 26 N HA 0.119 4.860 4.740 0.003 0.000 0.200 26 N C -0.343 175.195 175.510 0.047 0.000 1.163 26 N CA -0.104 52.974 53.050 0.047 0.000 0.891 26 N CB 0.626 39.153 38.487 0.066 0.000 1.067 26 N HN 0.126 nan 8.380 nan 0.000 0.497 27 I N 2.411 123.001 120.570 0.033 0.000 2.308 27 I HA 0.026 4.197 4.170 0.003 0.000 0.293 27 I C 1.749 177.855 176.117 -0.018 0.000 1.078 27 I CA -0.158 61.140 61.300 -0.003 0.000 1.292 27 I CB 1.523 39.489 38.000 -0.057 0.000 1.423 27 I HN 0.068 nan 8.210 nan 0.000 0.493 28 T N 1.651 116.197 114.554 -0.012 0.000 2.896 28 T HA -0.028 4.324 4.350 0.003 0.000 0.263 28 T C 0.848 175.532 174.700 -0.028 0.000 1.050 28 T CA 0.506 62.598 62.100 -0.014 0.000 1.140 28 T CB 0.087 68.953 68.868 -0.003 0.000 0.877 28 T HN 0.519 nan 8.240 nan 0.000 0.457 29 N N 0.326 119.001 118.700 -0.042 0.000 2.478 29 N HA 0.306 5.048 4.740 0.003 0.000 0.291 29 N C -1.893 173.566 175.510 -0.086 0.000 1.090 29 N CA -0.465 52.555 53.050 -0.051 0.000 0.911 29 N CB 1.881 40.348 38.487 -0.034 0.000 1.546 29 N HN 0.256 nan 8.380 nan 0.000 0.500 30 L N 2.603 123.767 121.223 -0.098 0.000 2.257 30 L HA 0.420 4.761 4.340 0.003 0.000 0.290 30 L C -0.206 176.603 176.870 -0.101 0.000 1.044 30 L CA -0.430 54.327 54.840 -0.139 0.000 0.810 30 L CB 1.112 43.087 42.059 -0.141 0.000 1.193 30 L HN 0.513 nan 8.230 nan 0.000 0.425 31 D N 2.508 122.846 120.400 -0.102 0.000 2.579 31 D HA 0.853 5.495 4.640 0.003 0.000 0.257 31 D C -1.559 174.709 176.300 -0.054 0.000 1.176 31 D CA -0.398 53.565 54.000 -0.063 0.000 0.914 31 D CB 2.544 43.320 40.800 -0.040 0.000 1.431 31 D HN 0.532 nan 8.370 nan 0.000 0.454 32 A N 0.192 122.993 122.820 -0.030 0.000 2.555 32 A HA 0.528 4.850 4.320 0.003 0.000 0.297 32 A C 0.257 177.840 177.584 -0.000 0.000 1.060 32 A CA -0.448 51.581 52.037 -0.013 0.000 0.710 32 A CB -0.295 18.691 19.000 -0.023 0.000 1.282 32 A HN 0.869 nan 8.150 nan 0.000 0.399 33 C N 1.284 120.592 119.300 0.013 0.000 1.506 33 C HA 0.654 5.116 4.460 0.003 0.000 0.237 33 C C 1.675 176.676 174.990 0.018 0.000 3.028 33 C CA -0.007 59.020 59.018 0.015 0.000 1.867 33 C CB -0.829 26.923 27.740 0.020 0.000 2.380 33 C HN 0.716 nan 8.230 nan 0.000 0.273 34 I N 0.621 121.204 120.570 0.021 0.000 2.400 34 I HA -0.014 4.158 4.170 0.003 0.000 0.248 34 I C 2.410 178.547 176.117 0.033 0.000 1.109 34 I CA 2.173 63.486 61.300 0.022 0.000 1.425 34 I CB -1.778 36.234 38.000 0.019 0.000 1.094 34 I HN 0.896 nan 8.210 nan 0.000 0.425 35 T N 0.291 114.870 114.554 0.042 0.000 2.975 35 T HA 0.192 4.544 4.350 0.003 0.000 0.261 35 T C 0.931 175.681 174.700 0.084 0.000 0.984 35 T CA -0.258 61.877 62.100 0.058 0.000 0.911 35 T CB 0.274 69.169 68.868 0.046 0.000 1.127 35 T HN -0.052 nan 8.240 nan 0.000 0.514 36 R N 0.562 121.108 120.500 0.078 0.000 2.810 36 R HA 0.611 4.952 4.340 0.003 0.000 0.245 36 R C -0.897 175.466 176.300 0.105 0.000 1.168 36 R CA -0.868 55.295 56.100 0.105 0.000 1.096 36 R CB 0.600 30.948 30.300 0.081 0.000 1.259 36 R HN 0.188 nan 8.270 nan 0.000 0.518 37 L N 1.169 122.472 121.223 0.134 0.000 2.783 37 L HA 0.321 4.663 4.340 0.003 0.000 0.265 37 L C 0.048 176.966 176.870 0.081 0.000 1.398 37 L CA -0.062 54.833 54.840 0.091 0.000 0.802 37 L CB 0.031 42.159 42.059 0.115 0.000 1.126 37 L HN 0.433 nan 8.230 nan 0.000 0.529 38 R N 1.104 121.639 120.500 0.058 0.000 2.903 38 R HA 0.146 4.488 4.340 0.003 0.000 0.315 38 R C -1.059 175.242 176.300 0.001 0.000 1.219 38 R CA 0.191 56.321 56.100 0.049 0.000 0.977 38 R CB -0.273 30.047 30.300 0.034 0.000 1.042 38 R HN 0.302 nan 8.270 nan 0.000 0.466 39 V N 3.311 123.223 119.914 -0.002 0.000 2.427 39 V HA 0.176 4.298 4.120 0.003 0.000 0.286 39 V C -0.029 176.057 176.094 -0.012 0.000 1.034 39 V CA -0.451 61.776 62.300 -0.121 0.000 0.893 39 V CB 1.987 33.504 31.823 -0.510 0.000 0.982 39 V HN 0.601 nan 8.190 nan 0.000 0.452 40 S N 3.997 119.680 115.700 -0.028 0.000 2.422 40 S HA 0.539 5.010 4.470 0.003 0.000 0.298 40 S C -0.044 174.568 174.600 0.021 0.000 1.118 40 S CA -0.551 57.657 58.200 0.014 0.000 1.083 40 S CB 1.237 64.440 63.200 0.005 0.000 0.971 40 S HN 0.679 nan 8.310 nan 0.000 0.478 41 V N 1.282 121.235 119.914 0.064 0.000 3.234 41 V HA 0.870 4.991 4.120 0.003 0.000 0.317 41 V C 0.971 177.095 176.094 0.049 0.000 1.081 41 V CA -0.459 61.884 62.300 0.072 0.000 1.037 41 V CB 0.847 32.748 31.823 0.129 0.000 1.148 41 V HN 0.763 nan 8.190 nan 0.000 0.453 42 A N -0.061 122.786 122.820 0.046 0.000 2.063 42 A HA 0.330 4.652 4.320 0.003 0.000 0.211 42 A C 0.672 178.277 177.584 0.035 0.000 1.177 42 A CA 1.152 53.209 52.037 0.033 0.000 0.759 42 A CB -0.329 18.687 19.000 0.027 0.000 0.857 42 A HN 0.995 nan 8.150 nan 0.000 0.468 43 D N -1.032 119.395 120.400 0.044 0.000 2.478 43 D HA 0.325 4.966 4.640 0.003 0.000 0.240 43 D C 0.777 177.104 176.300 0.045 0.000 1.364 43 D CA 0.055 54.078 54.000 0.039 0.000 0.987 43 D CB 1.587 42.406 40.800 0.032 0.000 1.328 43 D HN 0.035 nan 8.370 nan 0.000 0.584 44 V N 1.501 121.439 119.914 0.040 0.000 2.720 44 V HA -0.097 4.024 4.120 0.003 0.000 0.256 44 V C 1.880 177.988 176.094 0.023 0.000 1.082 44 V CA 1.485 63.808 62.300 0.038 0.000 1.101 44 V CB -0.758 31.084 31.823 0.032 0.000 0.693 44 V HN 0.422 nan 8.190 nan 0.000 0.479 45 S N 0.784 116.496 115.700 0.020 0.000 2.382 45 S HA -0.162 4.309 4.470 0.003 0.000 0.228 45 S C 1.824 176.431 174.600 0.011 0.000 1.027 45 S CA 1.834 60.041 58.200 0.013 0.000 0.991 45 S CB -0.369 62.839 63.200 0.013 0.000 0.823 45 S HN 0.721 nan 8.310 nan 0.000 0.469 46 K N 1.159 121.571 120.400 0.020 0.000 2.486 46 K HA 0.106 4.427 4.320 0.003 0.000 0.194 46 K C -0.182 176.425 176.600 0.012 0.000 1.033 46 K CA 0.131 56.431 56.287 0.022 0.000 1.004 46 K CB 0.013 32.535 32.500 0.037 0.000 0.798 46 K HN 0.162 nan 8.250 nan 0.000 0.495 47 V N 2.840 122.754 119.914 0.000 0.000 2.439 47 V HA -0.026 4.095 4.120 0.003 0.000 0.271 47 V C 0.006 176.052 176.094 -0.079 0.000 1.040 47 V CA -0.450 61.819 62.300 -0.051 0.000 1.002 47 V CB 0.636 32.428 31.823 -0.050 0.000 1.000 47 V HN 0.122 nan 8.190 nan 0.000 0.477 48 D N 4.740 125.073 120.400 -0.113 0.000 2.374 48 D HA 0.127 4.768 4.640 0.003 0.000 0.240 48 D C 1.138 177.369 176.300 -0.115 0.000 1.229 48 D CA -0.112 53.833 54.000 -0.091 0.000 0.895 48 D CB 1.153 41.908 40.800 -0.074 0.000 1.046 48 D HN 0.476 nan 8.370 nan 0.000 0.498 49 Q N 2.875 122.625 119.800 -0.083 0.000 2.123 49 Q HA -0.087 4.255 4.340 0.003 0.000 0.199 49 Q C 1.719 177.679 176.000 -0.068 0.000 0.966 49 Q CA 1.146 56.902 55.803 -0.078 0.000 0.845 49 Q CB -0.333 28.372 28.738 -0.055 0.000 0.907 49 Q HN 0.603 nan 8.270 nan 0.000 0.439 50 A N 1.402 124.191 122.820 -0.052 0.000 1.828 50 A HA -0.072 4.249 4.320 0.003 0.000 0.215 50 A C 2.422 179.983 177.584 -0.039 0.000 1.203 50 A CA 1.878 53.889 52.037 -0.042 0.000 0.614 50 A CB -1.465 17.517 19.000 -0.031 0.000 0.844 50 A HN 0.425 nan 8.150 nan 0.000 0.445 51 G N -0.290 108.490 108.800 -0.033 0.000 2.503 51 G HA2 -0.261 3.701 3.960 0.003 0.000 0.221 51 G HA3 -0.261 3.701 3.960 0.003 0.000 0.221 51 G C 1.571 176.476 174.900 0.007 0.000 1.131 51 G CA 1.266 46.357 45.100 -0.015 0.000 0.756 51 G HN 0.421 nan 8.290 nan 0.000 0.572 52 L N -0.260 120.951 121.223 -0.019 0.000 1.994 52 L HA -0.060 4.281 4.340 0.003 0.000 0.208 52 L C 3.003 179.871 176.870 -0.003 0.000 1.071 52 L CA 1.567 56.440 54.840 0.055 0.000 0.745 52 L CB -0.318 41.712 42.059 -0.048 0.000 0.892 52 L HN 0.190 nan 8.230 nan 0.000 0.431 53 K N -0.052 120.295 120.400 -0.089 0.000 2.211 53 K HA -0.182 4.140 4.320 0.003 0.000 0.203 53 K C 1.786 178.319 176.600 -0.111 0.000 1.050 53 K CA 0.829 57.027 56.287 -0.148 0.000 0.945 53 K CB -0.020 32.413 32.500 -0.112 0.000 0.732 53 K HN 0.130 nan 8.250 nan 0.000 0.451 54 K N 0.989 121.359 120.400 -0.050 0.000 2.476 54 K HA 0.080 4.402 4.320 0.003 0.000 0.196 54 K C 0.862 177.468 176.600 0.009 0.000 1.025 54 K CA 0.088 56.360 56.287 -0.026 0.000 1.138 54 K CB 0.328 32.819 32.500 -0.015 0.000 0.860 54 K HN 0.074 nan 8.250 nan 0.000 0.515 55 L N -1.657 119.591 121.223 0.041 0.000 2.966 55 L HA 0.289 4.631 4.340 0.003 0.000 0.262 55 L C 0.966 177.966 176.870 0.216 0.000 1.165 55 L CA 0.332 55.266 54.840 0.155 0.000 0.978 55 L CB 1.352 43.568 42.059 0.262 0.000 1.337 55 L HN 0.424 nan 8.230 nan 0.000 0.563 56 G N -0.322 108.435 108.800 -0.072 0.000 3.110 56 G HA2 -0.124 3.837 3.960 0.003 0.000 0.205 56 G HA3 -0.124 3.837 3.960 0.003 0.000 0.205 56 G C 0.428 174.868 174.900 -0.767 0.000 1.019 56 G CA -0.176 44.777 45.100 -0.244 0.000 0.826 56 G HN 0.243 nan 8.290 nan 0.000 0.481 57 A N 0.900 122.897 122.820 -1.371 0.000 2.546 57 A HA 0.618 4.940 4.320 0.003 0.000 0.243 57 A C 1.542 178.850 177.584 -0.460 0.000 1.063 57 A CA 1.487 52.856 52.037 -1.113 0.000 0.757 57 A CB 0.609 19.134 19.000 -0.791 0.000 0.991 57 A HN 1.716 nan 8.150 nan 0.000 0.503 58 A N 2.374 125.006 122.820 -0.314 0.000 2.238 58 A HA 0.539 4.861 4.320 0.003 0.000 0.210 58 A C 1.039 178.550 177.584 -0.121 0.000 1.179 58 A CA 0.917 52.852 52.037 -0.170 0.000 0.827 58 A CB -0.238 18.693 19.000 -0.115 0.000 0.856 58 A HN 2.206 nan 8.150 nan 0.000 0.488 59 G N -1.836 106.888 108.800 -0.128 0.000 2.442 59 G HA2 0.461 4.422 3.960 0.003 0.000 0.296 59 G HA3 0.461 4.422 3.960 0.003 0.000 0.296 59 G C -1.786 173.081 174.900 -0.054 0.000 1.564 59 G CA -0.322 44.733 45.100 -0.075 0.000 0.828 59 G HN 0.397 nan 8.290 nan 0.000 0.571 60 V N 1.066 120.960 119.914 -0.034 0.000 2.443 60 V HA 0.506 4.628 4.120 0.003 0.000 0.293 60 V C -0.047 176.052 176.094 0.008 0.000 1.021 60 V CA -0.731 61.565 62.300 -0.006 0.000 0.848 60 V CB 1.538 33.342 31.823 -0.031 0.000 0.998 60 V HN 0.697 nan 8.190 nan 0.000 0.424 61 V N 5.854 125.787 119.914 0.032 0.000 2.383 61 V HA 0.314 4.436 4.120 0.003 0.000 0.275 61 V C 0.181 176.300 176.094 0.041 0.000 1.036 61 V CA -0.410 61.909 62.300 0.031 0.000 0.889 61 V CB 1.666 33.510 31.823 0.035 0.000 0.985 61 V HN 0.617 nan 8.190 nan 0.000 0.459 62 V N 5.040 124.971 119.914 0.029 0.000 2.205 62 V HA 0.437 4.559 4.120 0.003 0.000 0.263 62 V C 0.748 176.859 176.094 0.029 0.000 1.138 62 V CA -0.396 61.924 62.300 0.033 0.000 1.059 62 V CB 0.785 32.621 31.823 0.022 0.000 1.232 62 V HN 0.902 nan 8.190 nan 0.000 0.469 63 A N 2.552 125.392 122.820 0.033 0.000 2.391 63 A HA 0.707 5.028 4.320 0.003 0.000 0.316 63 A C 1.229 178.829 177.584 0.028 0.000 1.381 63 A CA 0.605 52.658 52.037 0.026 0.000 0.998 63 A CB -0.229 18.786 19.000 0.025 0.000 1.147 63 A HN 1.399 nan 8.150 nan 0.000 0.545 64 G N 2.226 111.040 108.800 0.024 0.000 2.609 64 G HA2 -0.295 3.667 3.960 0.003 0.000 0.288 64 G HA3 -0.295 3.667 3.960 0.003 0.000 0.288 64 G C 1.230 176.147 174.900 0.028 0.000 1.211 64 G CA 1.131 46.245 45.100 0.023 0.000 0.963 64 G HN 2.042 nan 8.290 nan 0.000 0.541 65 S N 0.386 116.104 115.700 0.030 0.000 2.559 65 S HA 0.592 5.064 4.470 0.003 0.000 0.226 65 S C 0.818 175.447 174.600 0.047 0.000 1.000 65 S CA 0.972 59.194 58.200 0.036 0.000 0.948 65 S CB 1.061 64.278 63.200 0.028 0.000 0.870 65 S HN 1.992 nan 8.310 nan 0.000 0.497 66 G N 1.221 110.051 108.800 0.050 0.000 2.478 66 G HA2 0.599 4.561 3.960 0.003 0.000 0.317 66 G HA3 0.599 4.561 3.960 0.003 0.000 0.317 66 G C -0.797 174.156 174.900 0.088 0.000 1.259 66 G CA -0.547 44.591 45.100 0.063 0.000 0.933 66 G HN 0.220 nan 8.290 nan 0.000 0.478 67 V N 1.836 121.834 119.914 0.141 0.000 2.863 67 V HA 0.461 4.583 4.120 0.003 0.000 0.307 67 V C 0.015 176.223 176.094 0.190 0.000 1.061 67 V CA -0.551 61.858 62.300 0.182 0.000 1.024 67 V CB 1.640 33.645 31.823 0.302 0.000 1.049 67 V HN 0.752 nan 8.190 nan 0.000 0.471 68 Q N 1.998 121.899 119.800 0.168 0.000 2.533 68 Q HA 0.547 4.889 4.340 0.003 0.000 0.251 68 Q C -0.677 175.433 176.000 0.183 0.000 0.966 68 Q CA -0.406 55.490 55.803 0.156 0.000 0.714 68 Q CB 1.920 30.716 28.738 0.097 0.000 1.284 68 Q HN 0.881 nan 8.270 nan 0.000 0.478 69 A N 3.717 126.711 122.820 0.289 0.000 2.347 69 A HA 0.379 4.701 4.320 0.003 0.000 0.287 69 A C 0.093 177.892 177.584 0.358 0.000 1.199 69 A CA -0.299 51.960 52.037 0.369 0.000 0.851 69 A CB -0.080 19.310 19.000 0.650 0.000 1.118 69 A HN 0.775 nan 8.150 nan 0.000 0.525 70 I N 3.857 124.513 120.570 0.143 0.000 2.243 70 I HA 0.132 4.304 4.170 0.003 0.000 0.297 70 I C -0.180 175.900 176.117 -0.062 0.000 1.161 70 I CA 0.248 61.587 61.300 0.064 0.000 1.298 70 I CB -0.197 37.793 38.000 -0.016 0.000 1.475 70 I HN 0.721 nan 8.210 nan 0.000 0.561 71 F N 3.089 123.057 119.950 0.030 0.000 2.602 71 F HA 0.371 4.899 4.527 0.002 0.000 0.284 71 F C 1.654 177.464 175.800 0.017 0.000 1.111 71 F CA 0.665 58.680 58.000 0.024 0.000 1.405 71 F CB 0.155 39.175 39.000 0.033 0.000 1.121 71 F HN 0.554 nan 8.300 nan 0.000 0.603 72 G N -0.102 108.808 108.800 0.184 0.000 2.358 72 G HA2 -0.219 3.743 3.960 0.003 0.000 0.198 72 G HA3 -0.219 3.743 3.960 0.003 0.000 0.198 72 G C 0.680 175.635 174.900 0.091 0.000 1.220 72 G CA -0.102 45.061 45.100 0.105 0.000 1.187 72 G HN -0.064 nan 8.290 nan 0.000 0.544 73 T N 1.167 115.761 114.554 0.066 0.000 2.962 73 T HA 0.020 4.371 4.350 0.003 0.000 0.270 73 T C 2.075 176.803 174.700 0.047 0.000 1.088 73 T CA 1.821 63.950 62.100 0.047 0.000 1.127 73 T CB -0.189 68.699 68.868 0.034 0.000 0.883 73 T HN 0.506 nan 8.240 nan 0.000 0.493 74 K N 1.188 121.628 120.400 0.068 0.000 2.439 74 K HA 0.069 4.391 4.320 0.003 0.000 0.197 74 K C 2.488 179.101 176.600 0.022 0.000 1.041 74 K CA 0.494 56.811 56.287 0.050 0.000 0.970 74 K CB -0.028 32.522 32.500 0.082 0.000 0.773 74 K HN 0.180 nan 8.250 nan 0.000 0.479 75 S N 1.702 117.432 115.700 0.051 0.000 2.354 75 S HA -0.213 4.258 4.470 0.003 0.000 0.219 75 S C 1.693 176.287 174.600 -0.010 0.000 1.035 75 S CA 1.472 59.686 58.200 0.022 0.000 1.037 75 S CB -0.381 62.863 63.200 0.074 0.000 0.956 75 S HN 0.403 nan 8.310 nan 0.000 0.428 76 D N 0.765 121.168 120.400 0.005 0.000 2.228 76 D HA -0.174 4.468 4.640 0.003 0.000 0.203 76 D C 1.671 177.961 176.300 -0.017 0.000 0.988 76 D CA 1.025 55.022 54.000 -0.005 0.000 0.864 76 D CB -0.172 40.630 40.800 0.003 0.000 0.928 76 D HN 0.253 nan 8.370 nan 0.000 0.469 77 N N -0.374 118.315 118.700 -0.018 0.000 2.305 77 N HA 0.025 4.767 4.740 0.003 0.000 0.179 77 N C 2.094 177.577 175.510 -0.046 0.000 1.019 77 N CA 0.293 53.328 53.050 -0.025 0.000 0.869 77 N CB -0.133 38.345 38.487 -0.015 0.000 1.000 77 N HN 0.126 nan 8.380 nan 0.000 0.431 78 L N 0.651 121.831 121.223 -0.071 0.000 2.131 78 L HA -0.114 4.228 4.340 0.003 0.000 0.210 78 L C 2.371 179.174 176.870 -0.110 0.000 1.092 78 L CA 1.013 55.782 54.840 -0.118 0.000 0.759 78 L CB -0.334 41.596 42.059 -0.215 0.000 0.903 78 L HN 0.254 nan 8.230 nan 0.000 0.435 79 K N -0.303 120.042 120.400 -0.093 0.000 2.211 79 K HA -0.147 4.175 4.320 0.003 0.000 0.203 79 K C 1.813 178.373 176.600 -0.068 0.000 1.050 79 K CA 1.640 57.872 56.287 -0.092 0.000 0.945 79 K CB 0.060 32.515 32.500 -0.075 0.000 0.732 79 K HN 0.277 nan 8.250 nan 0.000 0.451 80 T N 1.169 115.693 114.554 -0.050 0.000 2.896 80 T HA -0.028 4.323 4.350 0.003 0.000 0.263 80 T C 1.452 176.136 174.700 -0.025 0.000 1.050 80 T CA 0.720 62.801 62.100 -0.033 0.000 1.140 80 T CB 0.019 68.872 68.868 -0.025 0.000 0.877 80 T HN 0.264 nan 8.240 nan 0.000 0.457 81 E N 1.127 121.306 120.200 -0.035 0.000 2.106 81 E HA 0.007 4.358 4.350 0.003 0.000 0.192 81 E C 2.070 178.665 176.600 -0.009 0.000 0.984 81 E CA 0.908 57.292 56.400 -0.027 0.000 0.806 81 E CB -0.214 29.455 29.700 -0.051 0.000 0.750 81 E HN 0.534 nan 8.360 nan 0.000 0.458 82 M N 0.171 119.755 119.600 -0.026 0.000 2.349 82 M HA -0.106 4.376 4.480 0.003 0.000 0.266 82 M C 1.666 177.989 176.300 0.037 0.000 1.076 82 M CA 0.928 56.230 55.300 0.004 0.000 1.126 82 M CB 0.017 32.584 32.600 -0.056 0.000 1.392 82 M HN -0.109 nan 8.290 nan 0.000 0.440 83 D N 0.468 120.869 120.400 0.002 0.000 2.234 83 D HA -0.159 4.483 4.640 0.003 0.000 0.205 83 D C 1.846 178.158 176.300 0.020 0.000 0.962 83 D CA 0.902 54.902 54.000 -0.001 0.000 0.855 83 D CB 0.202 40.990 40.800 -0.020 0.000 0.951 83 D HN 0.361 nan 8.370 nan 0.000 0.500 84 E N -1.250 118.974 120.200 0.040 0.000 2.285 84 E HA -0.173 4.179 4.350 0.003 0.000 0.194 84 E C 0.429 177.088 176.600 0.097 0.000 0.997 84 E CA 0.106 56.536 56.400 0.049 0.000 0.845 84 E CB -0.078 29.648 29.700 0.044 0.000 0.782 84 E HN 0.330 nan 8.360 nan 0.000 0.491 85 Y N 0.687 120.973 120.300 -0.023 0.000 2.706 85 Y HA 0.161 4.713 4.550 0.002 0.000 0.362 85 Y C 0.608 176.499 175.900 -0.015 0.000 1.107 85 Y CA 0.306 58.396 58.100 -0.017 0.000 1.477 85 Y CB -0.326 38.125 38.460 -0.015 0.000 1.326 85 Y HN 0.083 nan 8.280 nan 0.000 0.499 86 I N -1.638 118.869 120.570 -0.105 0.000 4.578 86 I HA 0.135 4.307 4.170 0.003 0.000 0.312 86 I C 1.064 177.114 176.117 -0.111 0.000 1.224 86 I CA -0.164 61.049 61.300 -0.144 0.000 1.318 86 I CB 0.391 38.348 38.000 -0.073 0.000 1.388 86 I HN -0.110 nan 8.210 nan 0.000 0.461 87 R N 0.000 120.462 120.500 -0.063 0.000 2.786 87 R HA 0.000 4.342 4.340 0.003 0.000 0.208 87 R CA 0.000 56.074 56.100 -0.043 0.000 0.921 87 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 87 R HN 0.000 nan 8.270 nan 0.000 0.535