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 3fxh_1_A DATA FIRST_RESID -1 DATA SEQUENCE QGXNNKHATS AVHEIIREIC RLVDSGHSXT RDQFHELSEQ ERFIAFLAEK DATA SEQUENCE YSSTIKLYYL ADSSPLFEKD TSSFIENAFG RHANTVVXED FGLKSNALLL DATA SEQUENCE AINICLAILR EIN 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 -1 Q C 0.000 175.980 176.000 -0.034 0.000 1.003 -1 Q CA 0.000 55.794 55.803 -0.016 0.000 1.022 -1 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 3 N N 2.078 120.730 118.700 -0.081 0.000 2.166 3 N HA -0.144 4.596 4.740 0.001 0.000 0.186 3 N C 1.446 176.909 175.510 -0.078 0.000 1.019 3 N CA 1.284 54.270 53.050 -0.107 0.000 0.856 3 N CB 0.093 38.520 38.487 -0.099 0.000 0.993 3 N HN 0.711 nan 8.380 nan 0.000 0.426 4 K N -0.007 120.365 120.400 -0.046 0.000 2.025 4 K HA -0.158 4.162 4.320 0.001 0.000 0.207 4 K C 2.139 178.699 176.600 -0.067 0.000 1.049 4 K CA 1.112 57.366 56.287 -0.055 0.000 0.933 4 K CB -0.273 32.213 32.500 -0.023 0.000 0.714 4 K HN 0.245 nan 8.250 nan 0.000 0.438 5 H N 0.140 119.157 119.070 -0.089 0.000 2.290 5 H HA -0.123 4.434 4.556 0.001 0.000 0.298 5 H C 1.789 176.997 175.328 -0.200 0.000 1.087 5 H CA 2.134 58.132 56.048 -0.083 0.000 1.291 5 H CB -0.120 29.645 29.762 0.005 0.000 1.369 5 H HN 0.392 nan 8.280 nan 0.000 0.492 6 A N 0.014 122.832 122.820 -0.004 0.000 1.902 6 A HA -0.157 4.163 4.320 0.001 0.000 0.217 6 A C 2.686 180.202 177.584 -0.113 0.000 1.181 6 A CA 2.118 54.130 52.037 -0.042 0.000 0.623 6 A CB -1.043 17.903 19.000 -0.090 0.000 0.818 6 A HN 0.538 nan 8.150 nan 0.000 0.443 7 T N 0.095 114.560 114.554 -0.148 0.000 2.684 7 T HA -0.129 4.222 4.350 0.001 0.000 0.267 7 T C 2.252 176.777 174.700 -0.291 0.000 1.036 7 T CA 1.825 63.827 62.100 -0.163 0.000 1.148 7 T CB -0.360 68.394 68.868 -0.189 0.000 0.863 7 T HN 0.488 nan 8.240 nan 0.000 0.436 8 S N 1.168 116.590 115.700 -0.463 0.000 2.382 8 S HA -0.018 4.453 4.470 0.001 0.000 0.228 8 S C 2.532 176.724 174.600 -0.680 0.000 1.027 8 S CA 0.891 58.718 58.200 -0.622 0.000 0.991 8 S CB -0.492 62.216 63.200 -0.820 0.000 0.823 8 S HN 0.587 nan 8.310 nan 0.000 0.469 9 A N 0.963 123.340 122.820 -0.739 0.000 1.902 9 A HA -0.030 4.291 4.320 0.001 0.000 0.217 9 A C 2.302 179.861 177.584 -0.042 0.000 1.181 9 A CA 1.394 53.203 52.037 -0.379 0.000 0.623 9 A CB -0.746 18.140 19.000 -0.191 0.000 0.818 9 A HN 0.356 nan 8.150 nan 0.000 0.443 10 V N -0.484 119.437 119.914 0.013 0.000 2.453 10 V HA -0.227 3.893 4.120 0.001 0.000 0.247 10 V C 2.266 178.451 176.094 0.151 0.000 1.048 10 V CA 1.862 64.237 62.300 0.125 0.000 1.049 10 V CB -1.093 30.809 31.823 0.131 0.000 0.672 10 V HN 0.676 nan 8.190 nan 0.000 0.457 11 H N -0.160 118.885 119.070 -0.042 0.000 2.387 11 H HA -0.210 4.347 4.556 0.001 0.000 0.299 11 H C 2.444 177.781 175.328 0.016 0.000 1.090 11 H CA 1.773 57.809 56.048 -0.021 0.000 1.332 11 H CB 0.286 30.022 29.762 -0.044 0.000 1.386 11 H HN 0.570 nan 8.280 nan 0.000 0.516 12 E N 1.259 121.547 120.200 0.147 0.000 2.077 12 E HA -0.139 4.212 4.350 0.001 0.000 0.193 12 E C 2.194 178.873 176.600 0.132 0.000 0.989 12 E CA 0.871 57.365 56.400 0.157 0.000 0.800 12 E CB -0.048 29.782 29.700 0.217 0.000 0.746 12 E HN 0.404 nan 8.360 nan 0.000 0.452 13 I N 0.931 121.583 120.570 0.136 0.000 2.163 13 I HA -0.300 3.870 4.170 0.001 0.000 0.243 13 I C 2.443 178.629 176.117 0.115 0.000 1.085 13 I CA 1.138 62.524 61.300 0.144 0.000 1.347 13 I CB -0.264 37.875 38.000 0.233 0.000 1.044 13 I HN 0.232 nan 8.210 nan 0.000 0.408 14 I N 0.267 120.891 120.570 0.090 0.000 2.163 14 I HA -0.347 3.824 4.170 0.001 0.000 0.243 14 I C 2.819 178.952 176.117 0.026 0.000 1.085 14 I CA 1.427 62.750 61.300 0.038 0.000 1.347 14 I CB -0.531 37.449 38.000 -0.035 0.000 1.044 14 I HN 0.247 nan 8.210 nan 0.000 0.408 15 R N 1.013 121.536 120.500 0.037 0.000 2.083 15 R HA -0.210 4.131 4.340 0.001 0.000 0.237 15 R C 2.151 178.471 176.300 0.033 0.000 1.137 15 R CA 1.740 57.863 56.100 0.039 0.000 0.951 15 R CB -0.109 30.233 30.300 0.070 0.000 0.851 15 R HN 0.309 nan 8.270 nan 0.000 0.434 16 E N 0.445 120.670 120.200 0.040 0.000 2.152 16 E HA -0.125 4.226 4.350 0.001 0.000 0.192 16 E C 2.083 178.670 176.600 -0.022 0.000 0.983 16 E CA 0.889 57.295 56.400 0.010 0.000 0.818 16 E CB -0.084 29.622 29.700 0.010 0.000 0.758 16 E HN 0.501 nan 8.360 nan 0.000 0.467 17 I N 0.381 120.952 120.570 0.001 0.000 2.252 17 I HA -0.275 3.896 4.170 0.001 0.000 0.245 17 I C 2.414 178.522 176.117 -0.014 0.000 1.102 17 I CA 0.559 61.857 61.300 -0.004 0.000 1.385 17 I CB -0.291 37.745 38.000 0.059 0.000 1.064 17 I HN 0.109 nan 8.210 nan 0.000 0.414 18 C N 0.830 120.127 119.300 -0.005 0.000 2.413 18 C HA -0.174 4.287 4.460 0.001 0.000 0.276 18 C C 2.919 177.901 174.990 -0.014 0.000 1.248 18 C CA 0.948 59.960 59.018 -0.011 0.000 1.742 18 C CB -1.265 26.470 27.740 -0.009 0.000 2.017 18 C HN 0.432 nan 8.230 nan 0.000 0.481 19 R N 0.457 120.949 120.500 -0.013 0.000 2.091 19 R HA -0.121 4.220 4.340 0.001 0.000 0.238 19 R C 2.099 178.389 176.300 -0.016 0.000 1.136 19 R CA 1.297 57.389 56.100 -0.012 0.000 0.959 19 R CB -0.502 29.793 30.300 -0.009 0.000 0.856 19 R HN 0.536 nan 8.270 nan 0.000 0.437 20 L N 0.235 121.427 121.223 -0.053 0.000 2.042 20 L HA -0.194 4.146 4.340 0.001 0.000 0.210 20 L C 2.435 179.323 176.870 0.030 0.000 1.076 20 L CA 1.112 55.927 54.840 -0.042 0.000 0.749 20 L CB -0.535 41.362 42.059 -0.271 0.000 0.893 20 L HN 0.042 nan 8.230 nan 0.000 0.432 21 V N -0.239 119.669 119.914 -0.010 0.000 2.407 21 V HA -0.302 3.818 4.120 0.001 0.000 0.248 21 V C 2.146 178.219 176.094 -0.035 0.000 1.055 21 V CA 2.028 64.320 62.300 -0.014 0.000 1.049 21 V CB -0.515 31.299 31.823 -0.014 0.000 0.662 21 V HN 0.452 nan 8.190 nan 0.000 0.455 22 D N 0.086 120.468 120.400 -0.029 0.000 2.221 22 D HA -0.133 4.508 4.640 0.001 0.000 0.204 22 D C 2.037 178.301 176.300 -0.060 0.000 0.982 22 D CA 1.393 55.372 54.000 -0.034 0.000 0.857 22 D CB -0.026 40.763 40.800 -0.019 0.000 0.934 22 D HN 0.398 nan 8.370 nan 0.000 0.475 23 S N -1.487 114.161 115.700 -0.087 0.000 2.605 23 S HA 0.331 4.801 4.470 0.001 0.000 0.217 23 S C 1.339 175.725 174.600 -0.358 0.000 0.958 23 S CA 0.439 58.532 58.200 -0.179 0.000 0.919 23 S CB 0.639 63.762 63.200 -0.129 0.000 0.780 23 S HN 0.494 nan 8.310 nan 0.000 0.507 24 G N 1.910 110.566 108.800 -0.241 0.000 2.143 24 G HA2 -0.210 3.751 3.960 0.001 0.000 0.249 24 G HA3 -0.210 3.751 3.960 0.001 0.000 0.249 24 G C -0.117 174.660 174.900 -0.204 0.000 0.981 24 G CA -0.267 44.714 45.100 -0.198 0.000 0.665 24 G HN 0.561 nan 8.290 nan 0.000 0.528 25 H N 0.133 119.200 119.070 -0.005 0.000 2.615 25 H HA 0.706 5.263 4.556 0.001 0.000 0.363 25 H C 0.322 175.669 175.328 0.031 0.000 1.148 25 H CA 0.884 56.947 56.048 0.025 0.000 1.401 25 H CB 1.728 31.463 29.762 -0.045 0.000 1.461 25 H HN 0.270 nan 8.280 nan 0.000 0.588 29 R N 1.145 121.718 120.500 0.122 0.000 2.105 29 R HA -0.110 4.231 4.340 0.001 0.000 0.239 29 R C 0.887 177.351 176.300 0.273 0.000 1.135 29 R CA 1.968 58.191 56.100 0.206 0.000 0.967 29 R CB -0.818 29.616 30.300 0.223 0.000 0.861 29 R HN 0.580 nan 8.270 nan 0.000 0.442 30 D N 0.690 121.193 120.400 0.171 0.000 2.117 30 D HA -0.189 4.452 4.640 0.001 0.000 0.197 30 D C 2.023 178.376 176.300 0.089 0.000 0.987 30 D CA 1.410 55.490 54.000 0.132 0.000 0.829 30 D CB -0.190 40.653 40.800 0.073 0.000 0.961 30 D HN 0.434 nan 8.370 nan 0.000 0.460 31 Q N -0.941 118.892 119.800 0.055 0.000 2.119 31 Q HA -0.155 4.186 4.340 0.001 0.000 0.201 31 Q C 2.033 178.001 176.000 -0.053 0.000 0.972 31 Q CA 0.827 56.613 55.803 -0.028 0.000 0.847 31 Q CB -0.204 28.498 28.738 -0.059 0.000 0.903 31 Q HN 0.306 nan 8.270 nan 0.000 0.433 32 F N 0.701 120.583 119.950 -0.114 0.000 2.102 32 F HA -0.249 4.278 4.527 0.001 0.000 0.298 32 F C 2.098 177.743 175.800 -0.259 0.000 1.105 32 F CA 1.811 59.672 58.000 -0.231 0.000 1.239 32 F CB -0.304 38.501 39.000 -0.325 0.000 0.991 32 F HN 0.210 nan 8.300 nan 0.000 0.474 33 H N -0.117 118.848 119.070 -0.174 0.000 2.423 33 H HA -0.135 4.422 4.556 0.001 0.000 0.297 33 H C 2.196 177.388 175.328 -0.226 0.000 1.075 33 H CA 1.649 57.562 56.048 -0.224 0.000 1.342 33 H CB -0.403 29.345 29.762 -0.023 0.000 1.395 33 H HN 0.522 nan 8.280 nan 0.000 0.530 34 E N 1.048 121.210 120.200 -0.063 0.000 2.028 34 E HA -0.118 4.232 4.350 0.001 0.000 0.191 34 E C 2.314 178.835 176.600 -0.132 0.000 0.988 34 E CA 0.594 56.948 56.400 -0.075 0.000 0.799 34 E CB -0.008 29.657 29.700 -0.059 0.000 0.755 34 E HN 0.309 nan 8.360 nan 0.000 0.447 35 L N 0.713 121.815 121.223 -0.200 0.000 2.042 35 L HA -0.186 4.155 4.340 0.001 0.000 0.210 35 L C 2.742 179.511 176.870 -0.169 0.000 1.076 35 L CA 1.333 56.070 54.840 -0.172 0.000 0.749 35 L CB -0.399 41.559 42.059 -0.168 0.000 0.893 35 L HN 0.146 nan 8.230 nan 0.000 0.432 36 S N -0.596 114.886 115.700 -0.363 0.000 2.368 36 S HA -0.231 4.240 4.470 0.001 0.000 0.224 36 S C 1.885 176.410 174.600 -0.125 0.000 1.029 36 S CA 1.469 59.482 58.200 -0.312 0.000 0.988 36 S CB -0.228 62.597 63.200 -0.625 0.000 0.838 36 S HN 0.466 nan 8.310 nan 0.000 0.462 37 E N 1.170 121.301 120.200 -0.115 0.000 2.110 37 E HA -0.201 4.149 4.350 0.001 0.000 0.193 37 E C 1.507 178.090 176.600 -0.029 0.000 0.988 37 E CA 1.013 57.385 56.400 -0.046 0.000 0.804 37 E CB -0.083 29.599 29.700 -0.030 0.000 0.745 37 E HN 0.541 nan 8.360 nan 0.000 0.458 38 Q N 0.057 119.835 119.800 -0.036 0.000 2.365 38 Q HA 0.017 4.358 4.340 0.001 0.000 0.203 38 Q C -0.662 175.341 176.000 0.005 0.000 0.929 38 Q CA 0.189 55.984 55.803 -0.012 0.000 0.948 38 Q CB 0.388 29.117 28.738 -0.014 0.000 1.043 38 Q HN 0.258 nan 8.270 nan 0.000 0.505 39 E N 0.511 120.715 120.200 0.007 0.000 2.297 39 E HA -0.256 4.095 4.350 0.001 0.000 0.228 39 E C 0.095 176.729 176.600 0.056 0.000 1.213 39 E CA 0.795 57.220 56.400 0.041 0.000 0.712 39 E CB -1.145 28.581 29.700 0.044 0.000 1.202 39 E HN 0.528 nan 8.360 nan 0.000 0.376 40 R N -0.663 119.866 120.500 0.049 0.000 2.548 40 R HA 0.134 4.474 4.340 0.001 0.000 0.449 40 R C 0.852 177.200 176.300 0.080 0.000 0.928 40 R CA -0.427 55.712 56.100 0.064 0.000 1.107 40 R CB -0.486 29.851 30.300 0.061 0.000 1.557 40 R HN 0.059 nan 8.270 nan 0.000 0.584 41 F N 1.637 121.505 119.950 -0.136 0.000 2.102 41 F HA -0.031 4.496 4.527 0.001 0.000 0.298 41 F C 1.555 177.305 175.800 -0.083 0.000 1.105 41 F CA 1.308 59.191 58.000 -0.196 0.000 1.239 41 F CB 0.171 38.886 39.000 -0.474 0.000 0.991 41 F HN -0.006 nan 8.300 nan 0.000 0.474 42 I N 0.900 121.298 120.570 -0.287 0.000 2.202 42 I HA -0.201 3.970 4.170 0.001 0.000 0.242 42 I C 2.795 178.822 176.117 -0.150 0.000 1.091 42 I CA 1.377 62.493 61.300 -0.307 0.000 1.368 42 I CB -2.151 35.805 38.000 -0.074 0.000 1.058 42 I HN 0.246 nan 8.210 nan 0.000 0.410 43 A N 0.816 123.613 122.820 -0.038 0.000 1.917 43 A HA -0.291 4.030 4.320 0.001 0.000 0.219 43 A C 2.335 179.897 177.584 -0.038 0.000 1.182 43 A CA 1.748 53.775 52.037 -0.017 0.000 0.633 43 A CB -1.206 17.808 19.000 0.024 0.000 0.819 43 A HN 0.402 nan 8.150 nan 0.000 0.448 44 F N 0.587 120.449 119.950 -0.147 0.000 2.095 44 F HA -0.171 4.356 4.527 0.001 0.000 0.298 44 F C 1.967 177.667 175.800 -0.167 0.000 1.104 44 F CA 1.896 59.812 58.000 -0.140 0.000 1.232 44 F CB -0.235 38.706 39.000 -0.099 0.000 0.987 44 F HN 0.154 nan 8.300 nan 0.000 0.475 45 L N -0.048 121.128 121.223 -0.077 0.000 2.017 45 L HA -0.217 4.124 4.340 0.001 0.000 0.208 45 L C 2.842 179.658 176.870 -0.090 0.000 1.073 45 L CA 1.224 56.033 54.840 -0.051 0.000 0.745 45 L CB -1.394 40.558 42.059 -0.178 0.000 0.894 45 L HN 0.265 nan 8.230 nan 0.000 0.432 46 A N -0.085 122.660 122.820 -0.126 0.000 1.940 46 A HA -0.271 4.050 4.320 0.001 0.000 0.219 46 A C 2.185 179.675 177.584 -0.157 0.000 1.176 46 A CA 2.206 54.179 52.037 -0.107 0.000 0.631 46 A CB -0.396 18.552 19.000 -0.086 0.000 0.814 46 A HN 0.445 nan 8.150 nan 0.000 0.446 47 E N -0.154 119.902 120.200 -0.241 0.000 2.042 47 E HA -0.080 4.271 4.350 0.001 0.000 0.189 47 E C 2.025 178.385 176.600 -0.401 0.000 0.974 47 E CA 1.486 57.715 56.400 -0.286 0.000 0.806 47 E CB -0.251 29.274 29.700 -0.290 0.000 0.769 47 E HN 0.529 nan 8.360 nan 0.000 0.451 48 K N -0.951 119.055 120.400 -0.658 0.000 2.063 48 K HA -0.160 4.160 4.320 0.001 0.000 0.208 48 K C 0.656 176.782 176.600 -0.790 0.000 1.048 48 K CA 1.453 57.215 56.287 -0.875 0.000 0.928 48 K CB -0.181 31.504 32.500 -1.358 0.000 0.713 48 K HN 0.215 nan 8.250 nan 0.000 0.442 49 Y N 0.678 120.807 120.300 -0.285 0.000 2.658 49 Y HA 0.141 4.692 4.550 0.001 0.000 0.276 49 Y C 1.705 177.503 175.900 -0.169 0.000 1.167 49 Y CA -0.017 57.948 58.100 -0.225 0.000 1.230 49 Y CB 0.264 38.586 38.460 -0.230 0.000 1.144 49 Y HN 0.168 nan 8.280 nan 0.000 0.529 50 S N -1.022 114.620 115.700 -0.096 0.000 2.440 50 S HA -0.238 4.232 4.470 0.001 0.000 0.238 50 S C 2.138 176.702 174.600 -0.059 0.000 1.010 50 S CA 1.368 59.517 58.200 -0.085 0.000 0.972 50 S CB -0.619 62.510 63.200 -0.118 0.000 0.774 50 S HN 0.509 nan 8.310 nan 0.000 0.501 51 S N 1.427 117.099 115.700 -0.046 0.000 2.453 51 S HA -0.054 4.416 4.470 0.001 0.000 0.231 51 S C 1.733 176.328 174.600 -0.009 0.000 1.005 51 S CA 1.189 59.373 58.200 -0.028 0.000 0.949 51 S CB -0.751 62.437 63.200 -0.020 0.000 0.774 51 S HN 0.861 nan 8.310 nan 0.000 0.510 52 T N -1.987 112.571 114.554 0.006 0.000 3.010 52 T HA 0.414 4.765 4.350 0.001 0.000 0.253 52 T C 0.461 175.155 174.700 -0.010 0.000 0.939 52 T CA -0.417 61.689 62.100 0.010 0.000 0.910 52 T CB -0.630 68.261 68.868 0.039 0.000 1.226 52 T HN 0.346 nan 8.240 nan 0.000 0.508 53 I N 2.378 122.941 120.570 -0.012 0.000 2.648 53 I HA 0.226 4.396 4.170 0.001 0.000 0.284 53 I C -0.494 175.579 176.117 -0.073 0.000 1.153 53 I CA -0.130 61.150 61.300 -0.034 0.000 1.426 53 I CB 0.510 38.498 38.000 -0.020 0.000 1.381 53 I HN 0.100 nan 8.210 nan 0.000 0.571 54 K N 8.599 128.950 120.400 -0.082 0.000 2.389 54 K HA 0.440 4.761 4.320 0.001 0.000 0.261 54 K C -1.319 175.169 176.600 -0.186 0.000 1.014 54 K CA -0.430 55.747 56.287 -0.184 0.000 0.920 54 K CB 1.153 33.573 32.500 -0.133 0.000 1.149 54 K HN 0.537 nan 8.250 nan 0.000 0.444 55 L N 4.210 125.287 121.223 -0.243 0.000 2.408 55 L HA 0.295 4.636 4.340 0.001 0.000 0.257 55 L C 0.120 176.916 176.870 -0.124 0.000 1.053 55 L CA -0.556 54.231 54.840 -0.088 0.000 0.922 55 L CB 0.367 42.423 42.059 -0.005 0.000 1.261 55 L HN 0.641 nan 8.230 nan 0.000 0.458 56 Y N 0.388 120.716 120.300 0.046 0.000 2.314 56 Y HA -0.160 4.391 4.550 0.001 0.000 0.293 56 Y C 1.518 177.323 175.900 -0.158 0.000 1.129 56 Y CA 1.529 59.578 58.100 -0.085 0.000 1.201 56 Y CB -0.165 38.185 38.460 -0.182 0.000 0.999 56 Y HN 0.463 nan 8.280 nan 0.000 0.541 57 Y N -1.752 118.658 120.300 0.183 0.000 2.389 57 Y HA 0.098 4.649 4.550 0.001 0.000 0.292 57 Y C 1.675 177.718 175.900 0.238 0.000 1.117 57 Y CA 0.664 58.843 58.100 0.132 0.000 1.195 57 Y CB -0.061 38.375 38.460 -0.039 0.000 1.076 57 Y HN -0.060 nan 8.280 nan 0.000 0.548 58 L N -0.614 120.827 121.223 0.364 0.000 2.640 58 L HA 0.375 4.716 4.340 0.001 0.000 0.230 58 L C 0.714 177.777 176.870 0.321 0.000 1.123 58 L CA -0.370 54.697 54.840 0.379 0.000 0.900 58 L CB 0.082 42.296 42.059 0.258 0.000 1.146 58 L HN -0.025 nan 8.230 nan 0.000 0.484 59 A N 0.787 123.721 122.820 0.189 0.000 2.354 59 A HA 0.176 4.497 4.320 0.001 0.000 0.281 59 A C 0.837 178.342 177.584 -0.133 0.000 1.174 59 A CA -0.390 51.651 52.037 0.007 0.000 0.828 59 A CB 0.142 19.113 19.000 -0.049 0.000 1.099 59 A HN 0.371 nan 8.150 nan 0.000 0.516 60 D N 2.197 122.303 120.400 -0.489 0.000 2.351 60 D HA -0.162 4.479 4.640 0.001 0.000 0.216 60 D C 1.303 177.329 176.300 -0.457 0.000 0.968 60 D CA 1.421 54.792 54.000 -1.049 0.000 0.899 60 D CB -0.264 39.954 40.800 -0.969 0.000 0.907 60 D HN 0.467 nan 8.370 nan 0.000 0.514 61 S N -1.500 114.063 115.700 -0.229 0.000 2.556 61 S HA 0.114 4.585 4.470 0.001 0.000 0.216 61 S C 0.786 175.358 174.600 -0.046 0.000 0.970 61 S CA -0.495 57.635 58.200 -0.118 0.000 0.912 61 S CB -0.200 62.940 63.200 -0.101 0.000 0.790 61 S HN 0.166 nan 8.310 nan 0.000 0.504 62 S N 2.885 118.581 115.700 -0.007 0.000 2.537 62 S HA 0.393 4.864 4.470 0.001 0.000 0.275 62 S C -1.365 173.303 174.600 0.113 0.000 1.272 62 S CA -1.523 56.712 58.200 0.057 0.000 1.050 62 S CB 1.066 64.317 63.200 0.085 0.000 0.961 62 S HN 0.213 nan 8.310 nan 0.000 0.496 63 P HA -0.026 nan 4.420 nan 0.000 0.226 63 P C 1.120 178.488 177.300 0.112 0.000 1.153 63 P CA 0.715 63.867 63.100 0.087 0.000 0.777 63 P CB 0.109 31.841 31.700 0.052 0.000 0.794 64 L N -1.894 119.399 121.223 0.117 0.000 2.558 64 L HA 0.145 4.486 4.340 0.001 0.000 0.225 64 L C 1.127 178.177 176.870 0.301 0.000 1.128 64 L CA -0.413 54.509 54.840 0.137 0.000 0.868 64 L CB -0.351 41.660 42.059 -0.081 0.000 1.006 64 L HN -0.103 nan 8.230 nan 0.000 0.454 65 F N 1.900 121.932 119.950 0.136 0.000 2.578 65 F HA 0.063 4.591 4.527 0.001 0.000 0.376 65 F C 0.349 176.224 175.800 0.125 0.000 1.085 65 F CA 0.023 58.122 58.000 0.164 0.000 1.260 65 F CB 0.351 39.408 39.000 0.095 0.000 1.095 65 F HN -0.024 nan 8.300 nan 0.000 0.573 66 E N 6.372 126.166 120.200 -0.677 0.000 2.241 66 E HA 0.107 4.458 4.350 0.001 0.000 0.263 66 E C 0.139 176.256 176.600 -0.804 0.000 0.882 66 E CA -0.692 55.344 56.400 -0.606 0.000 0.769 66 E CB 1.807 31.188 29.700 -0.532 0.000 1.185 66 E HN 0.711 nan 8.360 nan 0.000 0.415 67 K N 1.906 121.976 120.400 -0.549 0.000 2.097 67 K HA -0.183 4.138 4.320 0.001 0.000 0.206 67 K C 0.522 177.051 176.600 -0.118 0.000 1.049 67 K CA 1.290 57.419 56.287 -0.262 0.000 0.933 67 K CB 0.103 32.622 32.500 0.032 0.000 0.717 67 K HN 0.244 nan 8.250 nan 0.000 0.442 68 D N 1.170 121.506 120.400 -0.108 0.000 2.104 68 D HA -0.125 4.516 4.640 0.001 0.000 0.194 68 D C 1.896 178.209 176.300 0.022 0.000 0.994 68 D CA 1.763 55.744 54.000 -0.031 0.000 0.830 68 D CB -0.553 40.210 40.800 -0.062 0.000 0.959 68 D HN 0.272 nan 8.370 nan 0.000 0.452 69 T N 0.102 114.637 114.554 -0.033 0.000 2.737 69 T HA -0.076 4.275 4.350 0.001 0.000 0.265 69 T C 2.180 176.982 174.700 0.169 0.000 1.038 69 T CA 1.384 63.543 62.100 0.097 0.000 1.144 69 T CB -0.194 68.800 68.868 0.209 0.000 0.866 69 T HN 0.039 nan 8.240 nan 0.000 0.434 70 S N 1.409 117.141 115.700 0.053 0.000 2.368 70 S HA -0.070 4.401 4.470 0.001 0.000 0.224 70 S C 2.499 177.210 174.600 0.185 0.000 1.029 70 S CA 1.042 59.328 58.200 0.142 0.000 0.988 70 S CB -0.356 62.935 63.200 0.151 0.000 0.838 70 S HN 0.400 nan 8.310 nan 0.000 0.462 71 S N 1.249 117.039 115.700 0.150 0.000 2.368 71 S HA -0.038 4.433 4.470 0.001 0.000 0.224 71 S C 1.531 176.234 174.600 0.171 0.000 1.029 71 S CA 1.045 59.335 58.200 0.150 0.000 0.988 71 S CB -0.443 62.829 63.200 0.120 0.000 0.838 71 S HN 0.578 nan 8.310 nan 0.000 0.462 72 F N 2.342 122.337 119.950 0.073 0.000 2.095 72 F HA -0.117 4.411 4.527 0.001 0.000 0.298 72 F C 1.849 177.721 175.800 0.120 0.000 1.104 72 F CA 1.320 59.368 58.000 0.079 0.000 1.232 72 F CB -0.368 38.666 39.000 0.057 0.000 0.987 72 F HN 0.106 nan 8.300 nan 0.000 0.475 73 I N 0.358 121.080 120.570 0.253 0.000 2.179 73 I HA -0.265 3.906 4.170 0.001 0.000 0.242 73 I C 2.410 178.683 176.117 0.259 0.000 1.088 73 I CA 1.403 62.837 61.300 0.222 0.000 1.357 73 I CB -0.629 37.589 38.000 0.364 0.000 1.051 73 I HN 0.166 nan 8.210 nan 0.000 0.409 74 E N 0.658 121.003 120.200 0.241 0.000 2.085 74 E HA -0.278 4.072 4.350 0.001 0.000 0.194 74 E C 1.804 178.498 176.600 0.156 0.000 0.994 74 E CA 1.724 58.261 56.400 0.229 0.000 0.801 74 E CB -0.638 29.155 29.700 0.156 0.000 0.743 74 E HN 0.530 nan 8.360 nan 0.000 0.453 75 N N 0.754 119.481 118.700 0.045 0.000 2.188 75 N HA -0.117 4.624 4.740 0.001 0.000 0.184 75 N C 1.739 177.201 175.510 -0.080 0.000 1.018 75 N CA 1.516 54.552 53.050 -0.023 0.000 0.858 75 N CB -0.047 38.406 38.487 -0.057 0.000 0.989 75 N HN 0.104 nan 8.380 nan 0.000 0.426 76 A N -0.383 122.318 122.820 -0.199 0.000 1.902 76 A HA -0.049 4.271 4.320 0.001 0.000 0.217 76 A C 1.934 179.522 177.584 0.006 0.000 1.181 76 A CA 0.996 52.905 52.037 -0.213 0.000 0.623 76 A CB -1.076 17.644 19.000 -0.467 0.000 0.818 76 A HN 0.394 nan 8.150 nan 0.000 0.443 77 F N 0.452 120.413 119.950 0.019 0.000 2.126 77 F HA -0.082 4.446 4.527 0.001 0.000 0.299 77 F C 2.658 178.439 175.800 -0.032 0.000 1.096 77 F CA 1.372 59.389 58.000 0.028 0.000 1.255 77 F CB -0.806 38.205 39.000 0.018 0.000 0.997 77 F HN 0.290 nan 8.300 nan 0.000 0.479 78 G N -0.330 108.548 108.800 0.130 0.000 2.446 78 G HA2 -0.251 3.709 3.960 0.001 0.000 0.217 78 G HA3 -0.251 3.709 3.960 0.001 0.000 0.217 78 G C 1.835 176.740 174.900 0.009 0.000 1.168 78 G CA 0.809 45.928 45.100 0.031 0.000 0.771 78 G HN 0.228 nan 8.290 nan 0.000 0.551 79 R N -0.760 119.719 120.500 -0.035 0.000 2.073 79 R HA -0.039 4.302 4.340 0.001 0.000 0.234 79 R C 2.404 178.625 176.300 -0.131 0.000 1.134 79 R CA 1.370 57.396 56.100 -0.123 0.000 0.952 79 R CB -0.511 29.644 30.300 -0.242 0.000 0.850 79 R HN 0.447 nan 8.270 nan 0.000 0.433 80 H N -0.124 118.936 119.070 -0.016 0.000 2.363 80 H HA 0.035 4.592 4.556 0.001 0.000 0.301 80 H C 1.971 177.359 175.328 0.100 0.000 1.074 80 H CA 1.388 57.448 56.048 0.021 0.000 1.354 80 H CB -0.039 29.700 29.762 -0.038 0.000 1.397 80 H HN 0.265 nan 8.280 nan 0.000 0.516 81 A N 1.195 124.149 122.820 0.224 0.000 2.172 81 A HA -0.161 4.159 4.320 0.001 0.000 0.216 81 A C 2.143 179.899 177.584 0.288 0.000 1.154 81 A CA 1.344 53.546 52.037 0.275 0.000 0.701 81 A CB -0.566 18.471 19.000 0.062 0.000 0.789 81 A HN 0.413 nan 8.150 nan 0.000 0.465 82 N N -0.356 118.428 118.700 0.140 0.000 2.459 82 N HA -0.104 4.636 4.740 0.001 0.000 0.181 82 N C 1.378 176.924 175.510 0.060 0.000 1.046 82 N CA 1.954 55.049 53.050 0.075 0.000 0.904 82 N CB -0.004 38.493 38.487 0.018 0.000 0.964 82 N HN 0.456 nan 8.380 nan 0.000 0.444 83 T N -3.863 110.747 114.554 0.093 0.000 2.969 83 T HA 0.225 4.576 4.350 0.001 0.000 0.258 83 T C 0.430 175.192 174.700 0.102 0.000 0.962 83 T CA 0.117 62.258 62.100 0.067 0.000 0.903 83 T CB -0.485 68.406 68.868 0.037 0.000 1.177 83 T HN -0.036 nan 8.240 nan 0.000 0.511 84 V N 0.718 120.748 119.914 0.193 0.000 2.994 84 V HA 0.987 5.108 4.120 0.001 0.000 0.318 84 V C -0.037 176.226 176.094 0.282 0.000 1.085 84 V CA -0.715 61.716 62.300 0.218 0.000 0.998 84 V CB 1.630 33.667 31.823 0.356 0.000 1.063 84 V HN 0.522 nan 8.190 nan 0.000 0.447 88 D N -0.290 120.046 120.400 -0.107 0.000 2.310 88 D HA -0.026 4.615 4.640 0.001 0.000 0.212 88 D C 0.416 176.326 176.300 -0.650 0.000 0.965 88 D CA 0.961 54.729 54.000 -0.387 0.000 0.879 88 D CB 0.101 40.588 40.800 -0.521 0.000 0.921 88 D HN 0.190 nan 8.370 nan 0.000 0.510 89 F N -0.938 119.008 119.950 -0.006 0.000 2.698 89 F HA 0.327 4.855 4.527 0.001 0.000 0.304 89 F C 1.538 177.327 175.800 -0.018 0.000 1.108 89 F CA -0.300 57.689 58.000 -0.018 0.000 1.263 89 F CB 0.659 39.639 39.000 -0.032 0.000 1.013 89 F HN -0.121 nan 8.300 nan 0.000 0.532 90 G N 1.335 110.181 108.800 0.078 0.000 2.198 90 G HA2 -0.291 3.670 3.960 0.001 0.000 0.260 90 G HA3 -0.291 3.670 3.960 0.001 0.000 0.260 90 G C -0.073 174.861 174.900 0.057 0.000 1.025 90 G CA 0.137 45.267 45.100 0.050 0.000 0.769 90 G HN 0.338 nan 8.290 nan 0.000 0.507 91 L N -1.649 119.619 121.223 0.074 0.000 2.331 91 L HA 0.750 5.091 4.340 0.001 0.000 0.268 91 L C 1.226 178.120 176.870 0.041 0.000 1.015 91 L CA -1.188 53.682 54.840 0.050 0.000 0.807 91 L CB 1.356 43.442 42.059 0.046 0.000 1.293 91 L HN -0.091 nan 8.230 nan 0.000 0.451 92 K N -0.634 119.783 120.400 0.028 0.000 2.585 92 K HA 0.234 4.554 4.320 0.001 0.000 0.198 92 K C 1.326 177.943 176.600 0.028 0.000 1.403 92 K CA 0.318 56.622 56.287 0.029 0.000 1.021 92 K CB 0.823 33.337 32.500 0.023 0.000 1.558 92 K HN 0.545 nan 8.250 nan 0.000 0.524 93 S N 1.078 116.790 115.700 0.019 0.000 2.694 93 S HA 0.060 4.530 4.470 0.001 0.000 0.225 93 S C 0.642 175.251 174.600 0.017 0.000 1.012 93 S CA -0.043 58.170 58.200 0.021 0.000 0.896 93 S CB 0.031 63.243 63.200 0.019 0.000 0.838 93 S HN 0.132 nan 8.310 nan 0.000 0.604 94 N N 1.951 120.652 118.700 0.002 0.000 2.469 94 N HA 0.408 5.149 4.740 0.001 0.000 0.239 94 N C 0.368 175.843 175.510 -0.057 0.000 1.053 94 N CA -0.063 52.984 53.050 -0.005 0.000 0.937 94 N CB 1.201 39.688 38.487 -0.001 0.000 1.163 94 N HN 0.277 nan 8.380 nan 0.000 0.509 95 A N 4.478 127.254 122.820 -0.073 0.000 2.121 95 A HA -0.045 4.276 4.320 0.001 0.000 0.218 95 A C 2.057 179.418 177.584 -0.371 0.000 1.154 95 A CA 0.641 52.532 52.037 -0.242 0.000 0.679 95 A CB -0.343 18.553 19.000 -0.174 0.000 0.795 95 A HN 0.765 nan 8.150 nan 0.000 0.458 96 L N -0.874 120.273 121.223 -0.127 0.000 2.127 96 L HA -0.205 4.136 4.340 0.001 0.000 0.211 96 L C 2.261 179.051 176.870 -0.133 0.000 1.089 96 L CA 1.079 55.888 54.840 -0.052 0.000 0.757 96 L CB -0.519 41.570 42.059 0.051 0.000 0.899 96 L HN 0.423 nan 8.230 nan 0.000 0.434 97 L N -1.133 119.998 121.223 -0.153 0.000 2.240 97 L HA -0.153 4.188 4.340 0.001 0.000 0.211 97 L C 2.415 179.131 176.870 -0.256 0.000 1.106 97 L CA 0.177 54.925 54.840 -0.153 0.000 0.793 97 L CB -0.349 41.652 42.059 -0.097 0.000 0.927 97 L HN 0.223 nan 8.230 nan 0.000 0.446 98 L N 0.635 121.640 121.223 -0.364 0.000 2.093 98 L HA -0.083 4.258 4.340 0.001 0.000 0.208 98 L C 2.627 179.149 176.870 -0.581 0.000 1.085 98 L CA 1.900 56.450 54.840 -0.483 0.000 0.755 98 L CB -0.716 41.020 42.059 -0.540 0.000 0.904 98 L HN 0.129 nan 8.230 nan 0.000 0.435 99 A N -0.166 122.262 122.820 -0.654 0.000 1.940 99 A HA -0.193 4.127 4.320 0.001 0.000 0.219 99 A C 2.285 179.839 177.584 -0.050 0.000 1.176 99 A CA 2.121 54.003 52.037 -0.259 0.000 0.631 99 A CB -0.872 18.068 19.000 -0.100 0.000 0.814 99 A HN 0.531 nan 8.150 nan 0.000 0.446 100 I N -0.040 120.454 120.570 -0.125 0.000 2.226 100 I HA -0.265 3.905 4.170 0.001 0.000 0.245 100 I C 2.238 178.212 176.117 -0.239 0.000 1.100 100 I CA 1.147 62.377 61.300 -0.116 0.000 1.374 100 I CB -0.461 37.476 38.000 -0.106 0.000 1.057 100 I HN 0.376 nan 8.210 nan 0.000 0.413 101 N N 1.019 119.474 118.700 -0.408 0.000 2.120 101 N HA -0.148 4.592 4.740 0.001 0.000 0.188 101 N C 1.979 177.135 175.510 -0.589 0.000 1.024 101 N CA 1.471 54.130 53.050 -0.652 0.000 0.852 101 N CB -0.152 37.511 38.487 -1.373 0.000 1.003 101 N HN 0.362 nan 8.380 nan 0.000 0.424 102 I N 0.798 121.062 120.570 -0.510 0.000 2.286 102 I HA -0.266 3.905 4.170 0.001 0.000 0.248 102 I C 2.322 178.139 176.117 -0.501 0.000 1.115 102 I CA 0.603 61.630 61.300 -0.456 0.000 1.392 102 I CB -0.235 37.571 38.000 -0.323 0.000 1.065 102 I HN 0.157 nan 8.210 nan 0.000 0.418 103 C N 0.791 119.879 119.300 -0.353 0.000 2.401 103 C HA -0.186 4.275 4.460 0.001 0.000 0.276 103 C C 2.697 177.562 174.990 -0.208 0.000 1.233 103 C CA 0.869 59.742 59.018 -0.241 0.000 1.753 103 C CB -1.100 26.605 27.740 -0.058 0.000 2.029 103 C HN 0.461 nan 8.230 nan 0.000 0.478 104 L N 0.938 122.035 121.223 -0.210 0.000 2.093 104 L HA -0.100 4.241 4.340 0.001 0.000 0.208 104 L C 2.858 179.639 176.870 -0.148 0.000 1.085 104 L CA 1.481 56.231 54.840 -0.149 0.000 0.755 104 L CB -0.856 41.126 42.059 -0.129 0.000 0.904 104 L HN 0.309 nan 8.230 nan 0.000 0.435 105 A N 0.441 123.116 122.820 -0.243 0.000 1.933 105 A HA -0.141 4.180 4.320 0.001 0.000 0.218 105 A C 2.245 179.660 177.584 -0.282 0.000 1.175 105 A CA 1.419 53.294 52.037 -0.270 0.000 0.628 105 A CB -0.589 18.134 19.000 -0.462 0.000 0.814 105 A HN 0.367 nan 8.150 nan 0.000 0.444 106 I N -0.491 119.875 120.570 -0.340 0.000 2.353 106 I HA -0.212 3.959 4.170 0.001 0.000 0.248 106 I C 2.296 178.433 176.117 0.032 0.000 1.119 106 I CA 0.821 62.039 61.300 -0.137 0.000 1.417 106 I CB -0.305 37.586 38.000 -0.181 0.000 1.078 106 I HN 0.285 nan 8.210 nan 0.000 0.421 107 L N 0.303 121.522 121.223 -0.006 0.000 2.042 107 L HA -0.222 4.118 4.340 0.001 0.000 0.210 107 L C 2.803 179.696 176.870 0.040 0.000 1.076 107 L CA 1.462 56.325 54.840 0.039 0.000 0.749 107 L CB -0.610 41.472 42.059 0.037 0.000 0.893 107 L HN 0.196 nan 8.230 nan 0.000 0.432 108 R N -0.089 120.425 120.500 0.023 0.000 2.091 108 R HA -0.185 4.155 4.340 0.001 0.000 0.238 108 R C 2.189 178.528 176.300 0.065 0.000 1.136 108 R CA 1.516 57.639 56.100 0.038 0.000 0.959 108 R CB -0.328 29.992 30.300 0.034 0.000 0.856 108 R HN 0.480 nan 8.270 nan 0.000 0.437 109 E N 0.481 120.743 120.200 0.103 0.000 2.077 109 E HA -0.194 4.157 4.350 0.001 0.000 0.193 109 E C 2.075 178.752 176.600 0.128 0.000 0.989 109 E CA 1.227 57.723 56.400 0.159 0.000 0.800 109 E CB -0.139 29.728 29.700 0.278 0.000 0.746 109 E HN 0.362 nan 8.360 nan 0.000 0.452 110 I N 1.263 121.896 120.570 0.105 0.000 2.315 110 I HA -0.182 3.989 4.170 0.001 0.000 0.248 110 I C 1.119 177.226 176.117 -0.017 0.000 1.117 110 I CA 0.446 61.743 61.300 -0.004 0.000 1.404 110 I CB -0.251 37.735 38.000 -0.024 0.000 1.071 110 I HN 0.023 nan 8.210 nan 0.000 0.419 111 N N 0.000 118.705 118.700 0.009 0.000 1.763 111 N HA 0.000 4.741 4.740 0.001 0.000 0.220 111 N CA 0.000 53.051 53.050 0.002 0.000 0.885 111 N CB 0.000 38.493 38.487 0.010 0.000 1.341 111 N HN 0.000 nan 8.380 nan 0.000 0.667