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 3fg8_1_C DATA FIRST_RESID 118 DATA SEQUENCE SGRENLYFQG GLGFXALDED LRIIYVNSGC LRHVRRSRDE LLGRVVTEVL DATA SEQUENCE PETQGSYFDA LCRKVLATGR EQQTRVDSLY SPGXTIEVTA AADSGALVVH DATA SEQUENCE FRDVT 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 118 S HA 0.000 nan 4.470 nan 0.000 0.327 118 S C 0.000 174.649 174.600 0.082 0.000 1.055 118 S CA 0.000 58.237 58.200 0.062 0.000 1.107 118 S CB 0.000 63.238 63.200 0.063 0.000 0.593 119 G N -0.680 108.182 108.800 0.102 0.000 2.729 119 G HA2 0.418 4.378 3.960 -0.000 0.000 0.211 119 G HA3 0.418 4.378 3.960 -0.000 0.000 0.211 119 G C 0.284 175.285 174.900 0.169 0.000 1.182 119 G CA 0.738 45.919 45.100 0.136 0.000 0.851 119 G HN 1.178 nan 8.290 nan 0.000 0.607 120 R N 0.889 121.482 120.500 0.156 0.000 3.333 120 R HA -0.115 4.225 4.340 -0.000 0.000 0.256 120 R C -0.397 176.017 176.300 0.190 0.000 1.010 120 R CA 0.314 56.512 56.100 0.164 0.000 0.680 120 R CB -2.250 28.130 30.300 0.133 0.000 1.102 120 R HN 0.525 nan 8.270 nan 0.000 0.440 121 E N 1.049 121.313 120.200 0.107 0.000 2.436 121 E HA 0.219 4.569 4.350 -0.000 0.000 0.262 121 E C 1.040 177.661 176.600 0.035 0.000 1.063 121 E CA 0.391 56.783 56.400 -0.012 0.000 0.944 121 E CB 0.368 29.931 29.700 -0.227 0.000 0.950 121 E HN 0.539 nan 8.360 nan 0.000 0.444 122 N N 0.961 119.664 118.700 0.006 0.000 3.278 122 N HA 0.117 4.857 4.740 -0.000 0.000 0.307 122 N C -0.091 175.143 175.510 -0.461 0.000 1.551 122 N CA -0.735 52.319 53.050 0.008 0.000 0.794 122 N CB -0.108 38.430 38.487 0.085 0.000 1.770 122 N HN 0.321 nan 8.380 nan 0.000 0.612 123 L N -0.730 120.287 121.223 -0.344 0.000 2.187 123 L HA 0.043 4.383 4.340 -0.000 0.000 0.213 123 L C 1.646 178.254 176.870 -0.438 0.000 1.100 123 L CA 1.684 56.182 54.840 -0.570 0.000 0.765 123 L CB -1.092 40.793 42.059 -0.290 0.000 0.904 123 L HN 0.697 nan 8.230 nan 0.000 0.437 124 Y N -1.381 118.727 120.300 -0.320 0.000 2.262 124 Y HA 0.005 4.554 4.550 -0.000 0.000 0.295 124 Y C 0.653 176.481 175.900 -0.120 0.000 1.121 124 Y CA 0.349 58.334 58.100 -0.192 0.000 1.144 124 Y CB 0.041 38.447 38.460 -0.090 0.000 1.043 124 Y HN 0.074 nan 8.280 nan 0.000 0.528 125 F N 2.226 122.060 119.950 -0.195 0.000 2.303 125 F HA 0.316 4.843 4.527 0.000 0.000 0.368 125 F C 0.680 176.329 175.800 -0.251 0.000 1.105 125 F CA -0.668 57.192 58.000 -0.234 0.000 1.153 125 F CB 0.522 39.471 39.000 -0.084 0.000 1.362 125 F HN 0.057 nan 8.300 nan 0.000 0.511 126 Q N 3.814 123.135 119.800 -0.799 0.000 2.424 126 Q HA 0.170 4.510 4.340 -0.000 0.000 0.204 126 Q C 1.599 177.229 176.000 -0.616 0.000 0.933 126 Q CA 0.461 55.848 55.803 -0.693 0.000 0.929 126 Q CB 0.281 28.689 28.738 -0.549 0.000 1.037 126 Q HN 1.037 nan 8.270 nan 0.000 0.511 127 G N 0.891 109.051 108.800 -1.067 0.000 2.341 127 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.292 127 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.292 127 G C 0.773 175.505 174.900 -0.281 0.000 1.021 127 G CA 0.466 45.135 45.100 -0.717 0.000 0.905 127 G HN 0.660 nan 8.290 nan 0.000 0.508 128 G N -2.128 106.541 108.800 -0.219 0.000 2.168 128 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.263 128 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.263 128 G C 0.463 175.298 174.900 -0.110 0.000 0.977 128 G CA 0.761 45.790 45.100 -0.119 0.000 0.659 128 G HN 1.337 nan 8.290 nan 0.000 0.533 129 L N 0.377 121.532 121.223 -0.113 0.000 2.399 129 L HA 0.666 5.006 4.340 -0.000 0.000 0.265 129 L C 1.368 178.113 176.870 -0.208 0.000 1.089 129 L CA -0.566 54.151 54.840 -0.206 0.000 0.802 129 L CB 1.100 43.017 42.059 -0.236 0.000 1.180 129 L HN 0.149 nan 8.230 nan 0.000 0.454 130 G N 0.699 109.103 108.800 -0.661 0.000 2.378 130 G HA2 0.426 4.386 3.960 -0.000 0.000 0.255 130 G HA3 0.426 4.386 3.960 -0.000 0.000 0.255 130 G C -1.012 173.615 174.900 -0.454 0.000 1.270 130 G CA -0.002 44.751 45.100 -0.579 0.000 0.876 130 G HN 0.292 nan 8.290 nan 0.000 0.521 134 L N 2.215 123.533 121.223 0.158 0.000 2.346 134 L HA 0.535 4.875 4.340 -0.000 0.000 0.274 134 L C 0.004 176.929 176.870 0.091 0.000 1.007 134 L CA -1.060 53.852 54.840 0.119 0.000 0.818 134 L CB 1.931 44.057 42.059 0.111 0.000 1.284 134 L HN 0.988 nan 8.230 nan 0.000 0.424 135 D N 1.079 121.524 120.400 0.075 0.000 2.447 135 D HA -0.039 4.601 4.640 -0.000 0.000 0.265 135 D C 0.977 177.303 176.300 0.044 0.000 1.250 135 D CA -0.395 53.639 54.000 0.057 0.000 1.046 135 D CB 0.460 41.290 40.800 0.051 0.000 1.095 135 D HN 0.640 nan 8.370 nan 0.000 0.555 136 E N -0.209 120.011 120.200 0.034 0.000 2.267 136 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 136 E C -0.070 176.544 176.600 0.023 0.000 0.998 136 E CA 1.170 57.586 56.400 0.025 0.000 0.830 136 E CB -0.381 29.331 29.700 0.020 0.000 0.751 136 E HN 0.499 nan 8.360 nan 0.000 0.491 137 D N 0.887 121.303 120.400 0.027 0.000 2.358 137 D HA 0.193 4.833 4.640 -0.000 0.000 0.224 137 D C 0.727 177.045 176.300 0.030 0.000 1.123 137 D CA -0.144 53.871 54.000 0.025 0.000 0.833 137 D CB 0.306 41.120 40.800 0.023 0.000 0.946 137 D HN 0.150 nan 8.370 nan 0.000 0.505 138 L N -0.268 120.976 121.223 0.036 0.000 4.429 138 L HA -0.290 4.050 4.340 -0.000 0.000 0.422 138 L C 0.386 177.288 176.870 0.054 0.000 1.149 138 L CA 0.689 55.557 54.840 0.046 0.000 0.972 138 L CB -1.285 40.798 42.059 0.039 0.000 2.059 138 L HN 0.045 nan 8.230 nan 0.000 0.870 139 R N 0.437 120.967 120.500 0.050 0.000 2.490 139 R HA 0.478 4.818 4.340 -0.000 0.000 0.280 139 R C 0.368 176.707 176.300 0.065 0.000 1.077 139 R CA -0.551 55.579 56.100 0.050 0.000 1.065 139 R CB 0.808 31.133 30.300 0.041 0.000 1.003 139 R HN 0.132 nan 8.270 nan 0.000 0.470 140 I N 5.325 125.932 120.570 0.061 0.000 2.436 140 I HA -0.022 4.148 4.170 -0.000 0.000 0.289 140 I C 1.521 177.682 176.117 0.074 0.000 1.083 140 I CA 0.460 61.803 61.300 0.072 0.000 1.372 140 I CB 0.473 38.502 38.000 0.048 0.000 1.408 140 I HN 0.695 nan 8.210 nan 0.000 0.516 141 I N 4.331 124.966 120.570 0.110 0.000 4.181 141 I HA 0.271 4.441 4.170 -0.000 0.000 0.331 141 I C -0.240 175.986 176.117 0.182 0.000 1.312 141 I CA -0.118 61.254 61.300 0.119 0.000 1.146 141 I CB 0.519 38.587 38.000 0.114 0.000 1.074 141 I HN 0.449 nan 8.210 nan 0.000 0.402 142 Y N 2.425 122.760 120.300 0.059 0.000 2.442 142 Y HA 0.631 5.181 4.550 -0.000 0.000 0.330 142 Y C -1.556 174.389 175.900 0.076 0.000 1.100 142 Y CA -1.263 56.873 58.100 0.060 0.000 1.034 142 Y CB 1.852 40.350 38.460 0.064 0.000 1.285 142 Y HN -0.008 nan 8.280 nan 0.000 0.440 143 V N 2.943 122.358 119.914 -0.831 0.000 2.888 143 V HA 0.667 4.787 4.120 -0.000 0.000 0.309 143 V C -1.187 174.450 176.094 -0.762 0.000 1.114 143 V CA -0.849 61.114 62.300 -0.563 0.000 0.940 143 V CB 1.522 33.215 31.823 -0.216 0.000 1.021 143 V HN 0.926 nan 8.190 nan 0.000 0.426 144 N N 1.769 120.246 118.700 -0.371 0.000 2.530 144 N HA 0.433 5.173 4.740 -0.000 0.000 0.283 144 N C 0.880 176.349 175.510 -0.069 0.000 1.238 144 N CA -0.095 52.850 53.050 -0.175 0.000 0.971 144 N CB 1.062 39.576 38.487 0.045 0.000 1.195 144 N HN 0.495 nan 8.380 nan 0.000 0.583 145 S N -1.104 114.576 115.700 -0.034 0.000 2.370 145 S HA -0.052 4.418 4.470 -0.000 0.000 0.226 145 S C 1.775 176.386 174.600 0.020 0.000 1.033 145 S CA 1.511 59.703 58.200 -0.013 0.000 1.011 145 S CB -1.085 62.109 63.200 -0.009 0.000 0.852 145 S HN 0.792 nan 8.310 nan 0.000 0.457 146 G N 0.055 108.871 108.800 0.027 0.000 2.440 146 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 146 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 146 G C 1.744 176.739 174.900 0.157 0.000 1.154 146 G CA 1.116 46.247 45.100 0.051 0.000 0.767 146 G HN 0.599 nan 8.290 nan 0.000 0.552 147 C N 0.237 119.619 119.300 0.136 0.000 2.446 147 C HA 0.129 4.589 4.460 -0.000 0.000 0.277 147 C C 2.958 178.018 174.990 0.117 0.000 1.275 147 C CA 0.857 60.009 59.018 0.224 0.000 1.727 147 C CB -1.099 26.728 27.740 0.146 0.000 2.010 147 C HN 0.416 nan 8.230 nan 0.000 0.486 148 L N 0.518 121.764 121.223 0.037 0.000 2.093 148 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 148 L C 2.900 179.775 176.870 0.008 0.000 1.085 148 L CA 1.869 56.703 54.840 -0.010 0.000 0.755 148 L CB -0.880 41.162 42.059 -0.028 0.000 0.904 148 L HN 0.404 nan 8.230 nan 0.000 0.435 149 R N -0.475 120.058 120.500 0.055 0.000 2.081 149 R HA -0.241 4.099 4.340 -0.000 0.000 0.235 149 R C 2.422 178.770 176.300 0.079 0.000 1.131 149 R CA 1.761 57.898 56.100 0.063 0.000 0.960 149 R CB -0.281 30.072 30.300 0.088 0.000 0.856 149 R HN 0.331 nan 8.270 nan 0.000 0.436 150 H N -0.119 118.970 119.070 0.031 0.000 2.357 150 H HA -0.073 4.483 4.556 -0.000 0.000 0.301 150 H C 1.686 176.921 175.328 -0.154 0.000 1.082 150 H CA 2.095 58.130 56.048 -0.021 0.000 1.342 150 H CB 0.133 29.894 29.762 -0.001 0.000 1.389 150 H HN 0.174 nan 8.280 nan 0.000 0.511 151 V N -1.909 117.851 119.914 -0.258 0.000 3.649 151 V HA 0.223 4.343 4.120 -0.000 0.000 0.275 151 V C 0.691 176.640 176.094 -0.241 0.000 1.281 151 V CA 0.453 62.448 62.300 -0.509 0.000 1.143 151 V CB -0.568 30.840 31.823 -0.691 0.000 0.892 151 V HN 0.396 nan 8.190 nan 0.000 0.441 152 R N 0.419 120.840 120.500 -0.133 0.000 3.333 152 R HA -0.135 4.205 4.340 -0.000 0.000 0.256 152 R C -0.025 176.234 176.300 -0.069 0.000 1.010 152 R CA 0.639 56.695 56.100 -0.073 0.000 0.680 152 R CB -1.305 28.964 30.300 -0.052 0.000 1.102 152 R HN 0.602 nan 8.270 nan 0.000 0.440 153 R N -0.042 120.410 120.500 -0.080 0.000 2.888 153 R HA 0.416 4.756 4.340 -0.000 0.000 0.266 153 R C 0.271 176.539 176.300 -0.052 0.000 1.020 153 R CA -0.436 55.625 56.100 -0.065 0.000 0.963 153 R CB 1.946 32.196 30.300 -0.083 0.000 1.197 153 R HN 0.244 nan 8.270 nan 0.000 0.481 154 S N -0.167 115.508 115.700 -0.042 0.000 2.652 154 S HA 0.230 4.700 4.470 -0.000 0.000 0.270 154 S C 1.139 175.712 174.600 -0.044 0.000 1.243 154 S CA -0.659 57.518 58.200 -0.038 0.000 0.999 154 S CB 2.041 65.224 63.200 -0.028 0.000 0.973 154 S HN 0.735 nan 8.310 nan 0.000 0.544 155 R N 0.907 121.379 120.500 -0.047 0.000 2.103 155 R HA -0.191 4.149 4.340 -0.000 0.000 0.242 155 R C 1.627 177.904 176.300 -0.039 0.000 1.142 155 R CA 2.466 58.533 56.100 -0.055 0.000 0.960 155 R CB -0.877 29.386 30.300 -0.061 0.000 0.858 155 R HN 0.944 nan 8.270 nan 0.000 0.439 156 D N -0.466 119.917 120.400 -0.028 0.000 2.218 156 D HA -0.176 4.464 4.640 -0.000 0.000 0.204 156 D C 1.302 177.592 176.300 -0.017 0.000 0.976 156 D CA 1.301 55.290 54.000 -0.019 0.000 0.853 156 D CB -0.233 40.558 40.800 -0.014 0.000 0.939 156 D HN 0.454 nan 8.370 nan 0.000 0.481 157 E N -0.507 119.680 120.200 -0.022 0.000 2.204 157 E HA -0.002 4.348 4.350 -0.000 0.000 0.194 157 E C 1.921 178.509 176.600 -0.020 0.000 0.989 157 E CA 0.638 57.025 56.400 -0.020 0.000 0.824 157 E CB 0.085 29.770 29.700 -0.025 0.000 0.756 157 E HN 0.415 nan 8.360 nan 0.000 0.477 158 L N -0.166 121.041 121.223 -0.026 0.000 2.362 158 L HA 0.137 4.477 4.340 -0.000 0.000 0.204 158 L C 0.664 177.528 176.870 -0.010 0.000 1.060 158 L CA -0.422 54.405 54.840 -0.023 0.000 0.827 158 L CB 0.115 42.150 42.059 -0.039 0.000 1.027 158 L HN 0.110 nan 8.230 nan 0.000 0.474 159 L N 1.432 122.647 121.223 -0.012 0.000 2.559 159 L HA 0.191 4.531 4.340 -0.000 0.000 0.274 159 L C 1.133 178.009 176.870 0.011 0.000 1.205 159 L CA 1.432 56.272 54.840 -0.000 0.000 0.907 159 L CB 0.422 42.478 42.059 -0.004 0.000 1.153 159 L HN 0.391 nan 8.230 nan 0.000 0.490 160 G N 2.897 111.711 108.800 0.022 0.000 2.179 160 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.260 160 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.260 160 G C 0.497 175.411 174.900 0.023 0.000 0.977 160 G CA 0.038 45.153 45.100 0.025 0.000 0.641 160 G HN 0.569 nan 8.290 nan 0.000 0.533 161 R N 0.096 120.609 120.500 0.021 0.000 2.486 161 R HA 0.570 4.910 4.340 -0.000 0.000 0.286 161 R C 0.456 176.772 176.300 0.027 0.000 0.999 161 R CA -0.722 55.389 56.100 0.020 0.000 0.993 161 R CB 1.413 31.721 30.300 0.013 0.000 1.084 161 R HN 0.115 nan 8.270 nan 0.000 0.487 162 V N 2.702 122.633 119.914 0.027 0.000 2.655 162 V HA -0.077 4.043 4.120 -0.000 0.000 0.300 162 V C 1.918 178.036 176.094 0.039 0.000 1.044 162 V CA 0.341 62.661 62.300 0.033 0.000 1.095 162 V CB 1.440 33.280 31.823 0.028 0.000 0.952 162 V HN 0.639 nan 8.190 nan 0.000 0.485 163 V N 4.863 124.810 119.914 0.055 0.000 2.392 163 V HA -0.205 3.915 4.120 -0.000 0.000 0.249 163 V C 2.350 178.482 176.094 0.063 0.000 1.059 163 V CA 2.860 65.201 62.300 0.069 0.000 1.051 163 V CB -0.244 31.648 31.823 0.116 0.000 0.658 163 V HN 1.191 nan 8.190 nan 0.000 0.455 164 T N -2.941 111.649 114.554 0.059 0.000 3.035 164 T HA -0.069 4.281 4.350 -0.000 0.000 0.268 164 T C 1.530 176.252 174.700 0.036 0.000 1.109 164 T CA 1.264 63.395 62.100 0.051 0.000 1.119 164 T CB -0.313 68.581 68.868 0.042 0.000 0.900 164 T HN 0.681 nan 8.240 nan 0.000 0.503 165 E N 1.147 121.366 120.200 0.030 0.000 2.107 165 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 165 E C 2.371 178.983 176.600 0.020 0.000 0.982 165 E CA 1.367 57.780 56.400 0.022 0.000 0.809 165 E CB -0.076 29.635 29.700 0.018 0.000 0.756 165 E HN 0.634 nan 8.360 nan 0.000 0.459 166 V N -1.915 118.011 119.914 0.020 0.000 3.523 166 V HA 0.173 4.293 4.120 -0.000 0.000 0.255 166 V C 1.079 177.181 176.094 0.014 0.000 1.226 166 V CA 0.168 62.475 62.300 0.011 0.000 1.092 166 V CB -0.007 31.816 31.823 -0.001 0.000 0.817 166 V HN 0.036 nan 8.190 nan 0.000 0.458 167 L N 2.420 123.662 121.223 0.031 0.000 2.825 167 L HA 0.414 4.754 4.340 -0.000 0.000 0.236 167 L C -1.480 175.443 176.870 0.088 0.000 1.301 167 L CA -1.239 53.644 54.840 0.071 0.000 0.977 167 L CB 1.167 43.246 42.059 0.033 0.000 1.300 167 L HN 0.105 nan 8.230 nan 0.000 0.486 168 P HA -0.156 nan 4.420 nan 0.000 0.220 168 P C 0.834 178.146 177.300 0.019 0.000 1.148 168 P CA 1.154 64.276 63.100 0.036 0.000 0.803 168 P CB 0.498 32.211 31.700 0.022 0.000 0.782 169 E N 0.029 120.234 120.200 0.009 0.000 2.209 169 E HA -0.140 4.210 4.350 -0.000 0.000 0.196 169 E C 2.051 178.606 176.600 -0.075 0.000 0.993 169 E CA 2.027 58.378 56.400 -0.080 0.000 0.819 169 E CB -1.240 28.313 29.700 -0.245 0.000 0.745 169 E HN 0.450 nan 8.360 nan 0.000 0.477 170 T N -1.962 112.589 114.554 -0.005 0.000 2.995 170 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 170 T C 1.099 175.824 174.700 0.041 0.000 1.091 170 T CA 0.131 62.245 62.100 0.024 0.000 1.128 170 T CB -0.104 68.837 68.868 0.121 0.000 0.891 170 T HN 0.074 nan 8.240 nan 0.000 0.492 171 Q N 1.021 120.839 119.800 0.030 0.000 2.311 171 Q HA 0.382 4.722 4.340 -0.000 0.000 0.272 171 Q C 1.294 177.295 176.000 0.002 0.000 1.012 171 Q CA 0.742 56.558 55.803 0.021 0.000 0.891 171 Q CB -0.086 28.663 28.738 0.018 0.000 1.201 171 Q HN 0.609 nan 8.270 nan 0.000 0.391 172 G N 2.590 111.389 108.800 -0.002 0.000 2.175 172 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.265 172 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.265 172 G C 0.131 175.030 174.900 -0.003 0.000 0.979 172 G CA 0.618 45.716 45.100 -0.004 0.000 0.663 172 G HN 0.864 nan 8.290 nan 0.000 0.533 173 S N -0.785 114.906 115.700 -0.016 0.000 2.694 173 S HA 0.588 5.058 4.470 -0.000 0.000 0.278 173 S C 1.353 175.931 174.600 -0.036 0.000 1.152 173 S CA 0.224 58.416 58.200 -0.013 0.000 1.010 173 S CB 0.646 63.809 63.200 -0.062 0.000 1.104 173 S HN 1.327 nan 8.310 nan 0.000 0.547 174 Y N -0.468 119.868 120.300 0.060 0.000 2.315 174 Y HA -0.028 4.522 4.550 -0.000 0.000 0.288 174 Y C 1.786 177.735 175.900 0.080 0.000 1.154 174 Y CA 1.096 59.229 58.100 0.055 0.000 1.229 174 Y CB -0.639 37.851 38.460 0.050 0.000 0.980 174 Y HN 0.604 nan 8.280 nan 0.000 0.540 175 F N 1.717 120.923 119.950 -1.239 0.000 2.234 175 F HA -0.044 4.483 4.527 -0.000 0.000 0.296 175 F C 2.287 177.890 175.800 -0.329 0.000 1.089 175 F CA 1.567 59.033 58.000 -0.889 0.000 1.343 175 F CB -0.514 37.986 39.000 -0.834 0.000 1.040 175 F HN 0.178 nan 8.300 nan 0.000 0.498 176 D N 0.713 120.996 120.400 -0.195 0.000 2.092 176 D HA -0.236 4.404 4.640 -0.000 0.000 0.193 176 D C 2.220 178.416 176.300 -0.175 0.000 0.994 176 D CA 1.701 55.614 54.000 -0.145 0.000 0.828 176 D CB -0.384 40.386 40.800 -0.051 0.000 0.963 176 D HN 0.342 nan 8.370 nan 0.000 0.450 177 A N 0.449 123.194 122.820 -0.125 0.000 1.902 177 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 177 A C 2.361 179.880 177.584 -0.109 0.000 1.181 177 A CA 1.411 53.401 52.037 -0.078 0.000 0.623 177 A CB -0.881 18.108 19.000 -0.017 0.000 0.818 177 A HN 0.375 nan 8.150 nan 0.000 0.443 178 L N -0.229 120.899 121.223 -0.158 0.000 2.012 178 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 178 L C 2.550 179.280 176.870 -0.233 0.000 1.073 178 L CA 2.346 57.087 54.840 -0.166 0.000 0.748 178 L CB -0.745 41.217 42.059 -0.162 0.000 0.891 178 L HN 0.483 nan 8.230 nan 0.000 0.431 179 C N -0.681 118.388 119.300 -0.385 0.000 2.425 179 C HA -0.112 4.348 4.460 -0.000 0.000 0.277 179 C C 2.777 177.667 174.990 -0.166 0.000 1.280 179 C CA 0.732 59.560 59.018 -0.317 0.000 1.744 179 C CB -1.095 26.400 27.740 -0.410 0.000 1.989 179 C HN 0.490 nan 8.230 nan 0.000 0.491 180 R N 0.836 121.253 120.500 -0.138 0.000 2.096 180 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 180 R C 2.281 178.544 176.300 -0.061 0.000 1.127 180 R CA 1.256 57.308 56.100 -0.080 0.000 0.968 180 R CB -0.289 29.973 30.300 -0.063 0.000 0.861 180 R HN 0.546 nan 8.270 nan 0.000 0.440 181 K N 0.575 120.937 120.400 -0.064 0.000 2.057 181 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 181 K C 1.919 178.496 176.600 -0.039 0.000 1.049 181 K CA 1.301 57.562 56.287 -0.043 0.000 0.931 181 K CB 0.069 32.547 32.500 -0.037 0.000 0.714 181 K HN -0.016 nan 8.250 nan 0.000 0.440 182 V N 1.620 121.502 119.914 -0.053 0.000 2.295 182 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 182 V C 2.259 178.337 176.094 -0.026 0.000 1.049 182 V CA 1.631 63.909 62.300 -0.036 0.000 1.024 182 V CB -0.379 31.418 31.823 -0.043 0.000 0.648 182 V HN 0.321 nan 8.190 nan 0.000 0.447 183 L N 0.178 121.380 121.223 -0.035 0.000 2.083 183 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 183 L C 2.618 179.479 176.870 -0.016 0.000 1.083 183 L CA 1.566 56.392 54.840 -0.022 0.000 0.752 183 L CB -0.739 41.304 42.059 -0.025 0.000 0.899 183 L HN 0.362 nan 8.230 nan 0.000 0.433 184 A N -0.498 122.311 122.820 -0.019 0.000 2.119 184 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 184 A C 2.231 179.809 177.584 -0.009 0.000 1.153 184 A CA 1.784 53.813 52.037 -0.013 0.000 0.692 184 A CB -0.497 18.494 19.000 -0.015 0.000 0.799 184 A HN 0.522 nan 8.150 nan 0.000 0.458 185 T N -6.428 108.121 114.554 -0.009 0.000 2.955 185 T HA 0.411 4.761 4.350 -0.000 0.000 0.251 185 T C 1.533 176.232 174.700 -0.001 0.000 1.002 185 T CA 1.115 63.213 62.100 -0.004 0.000 0.970 185 T CB 0.138 69.003 68.868 -0.004 0.000 1.091 185 T HN 1.577 nan 8.240 nan 0.000 0.495 186 G N 2.314 111.114 108.800 -0.001 0.000 2.189 186 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.267 186 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.267 186 G C 0.116 175.021 174.900 0.008 0.000 0.975 186 G CA 0.088 45.190 45.100 0.004 0.000 0.644 186 G HN 0.666 nan 8.290 nan 0.000 0.537 187 R N 0.653 121.156 120.500 0.005 0.000 2.540 187 R HA 0.479 4.819 4.340 -0.000 0.000 0.287 187 R C 0.343 176.649 176.300 0.010 0.000 0.980 187 R CA -0.889 55.217 56.100 0.010 0.000 0.966 187 R CB 0.983 31.288 30.300 0.008 0.000 1.106 187 R HN 0.565 nan 8.270 nan 0.000 0.480 188 E N 2.238 122.450 120.200 0.019 0.000 2.414 188 E HA -0.068 4.282 4.350 -0.000 0.000 0.263 188 E C -0.699 175.907 176.600 0.010 0.000 1.000 188 E CA 0.199 56.613 56.400 0.022 0.000 0.914 188 E CB 0.644 30.368 29.700 0.040 0.000 0.948 188 E HN 0.185 nan 8.360 nan 0.000 0.444 189 Q N 2.950 122.749 119.800 -0.001 0.000 2.394 189 Q HA 0.308 4.648 4.340 -0.000 0.000 0.273 189 Q C -1.099 174.896 176.000 -0.009 0.000 1.089 189 Q CA -0.656 55.143 55.803 -0.006 0.000 0.812 189 Q CB 2.141 30.868 28.738 -0.017 0.000 1.353 189 Q HN 0.657 nan 8.270 nan 0.000 0.438 190 Q N 0.457 120.257 119.800 -0.001 0.000 2.345 190 Q HA 0.651 4.991 4.340 -0.000 0.000 0.275 190 Q C -1.564 174.443 176.000 0.011 0.000 1.063 190 Q CA -0.265 55.536 55.803 -0.003 0.000 0.819 190 Q CB 2.617 31.351 28.738 -0.007 0.000 1.356 190 Q HN 0.647 nan 8.270 nan 0.000 0.418 191 T N 1.943 116.507 114.554 0.017 0.000 2.900 191 T HA 0.597 4.947 4.350 -0.000 0.000 0.303 191 T C -1.571 173.107 174.700 -0.036 0.000 1.142 191 T CA -0.520 61.582 62.100 0.003 0.000 1.007 191 T CB 1.285 70.175 68.868 0.037 0.000 1.156 191 T HN 0.602 nan 8.240 nan 0.000 0.490 192 R N 2.147 122.610 120.500 -0.060 0.000 2.360 192 R HA 0.715 5.055 4.340 -0.000 0.000 0.318 192 R C -0.747 175.471 176.300 -0.136 0.000 0.950 192 R CA -0.649 55.404 56.100 -0.079 0.000 0.837 192 R CB 1.529 31.803 30.300 -0.043 0.000 1.165 192 R HN 0.553 nan 8.270 nan 0.000 0.458 193 V N -1.719 118.073 119.914 -0.203 0.000 3.206 193 V HA 0.482 4.602 4.120 -0.000 0.000 0.305 193 V C -1.014 174.950 176.094 -0.215 0.000 1.257 193 V CA -1.288 60.840 62.300 -0.286 0.000 1.057 193 V CB 2.376 33.804 31.823 -0.658 0.000 1.075 193 V HN 0.426 nan 8.190 nan 0.000 0.443 194 D N 1.964 122.257 120.400 -0.180 0.000 2.350 194 D HA 0.361 5.001 4.640 -0.000 0.000 0.249 194 D C 0.303 176.537 176.300 -0.110 0.000 1.119 194 D CA 0.567 54.503 54.000 -0.108 0.000 0.886 194 D CB 1.668 42.425 40.800 -0.072 0.000 1.195 194 D HN 0.853 nan 8.370 nan 0.000 0.437 195 S N 1.890 117.565 115.700 -0.042 0.000 2.549 195 S HA 0.049 4.519 4.470 -0.000 0.000 0.286 195 S C 1.668 176.264 174.600 -0.007 0.000 1.314 195 S CA -0.532 57.679 58.200 0.019 0.000 1.062 195 S CB 0.299 63.552 63.200 0.089 0.000 0.865 195 S HN 0.378 nan 8.310 nan 0.000 0.498 196 L N 4.292 125.517 121.223 0.004 0.000 2.056 196 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 196 L C 1.512 178.132 176.870 -0.417 0.000 1.078 196 L CA 1.407 56.115 54.840 -0.219 0.000 0.749 196 L CB -0.448 41.390 42.059 -0.369 0.000 0.901 196 L HN 0.774 nan 8.230 nan 0.000 0.433 197 Y N -1.847 118.353 120.300 -0.167 0.000 2.490 197 Y HA 0.068 4.619 4.550 0.000 0.000 0.285 197 Y C 1.529 177.221 175.900 -0.347 0.000 1.117 197 Y CA 0.230 58.124 58.100 -0.344 0.000 1.262 197 Y CB 0.368 38.454 38.460 -0.624 0.000 1.043 197 Y HN -0.052 nan 8.280 nan 0.000 0.553 198 S N 1.018 116.643 115.700 -0.125 0.000 2.252 198 S HA 0.377 4.847 4.470 -0.000 0.000 0.187 198 S C -2.818 171.768 174.600 -0.023 0.000 1.587 198 S CA -1.742 56.425 58.200 -0.055 0.000 1.215 198 S CB -0.149 63.067 63.200 0.027 0.000 1.085 198 S HN -0.160 nan 8.310 nan 0.000 0.466 199 P HA 0.241 nan 4.420 nan 0.000 0.257 199 P C 0.646 177.934 177.300 -0.020 0.000 1.162 199 P CA 1.552 64.628 63.100 -0.040 0.000 0.762 199 P CB -0.000 31.673 31.700 -0.044 0.000 0.753 203 I N -1.015 119.548 120.570 -0.012 0.000 2.892 203 I HA 0.921 5.091 4.170 -0.000 0.000 0.306 203 I C -0.578 175.536 176.117 -0.004 0.000 1.078 203 I CA -1.126 60.184 61.300 0.016 0.000 1.032 203 I CB 2.504 40.527 38.000 0.039 0.000 1.229 203 I HN 0.682 nan 8.210 nan 0.000 0.435 204 E N 3.245 123.460 120.200 0.026 0.000 2.145 204 E HA 0.582 4.932 4.350 -0.000 0.000 0.270 204 E C -1.719 174.896 176.600 0.024 0.000 0.906 204 E CA -0.729 55.677 56.400 0.010 0.000 0.761 204 E CB 2.022 31.729 29.700 0.011 0.000 1.116 204 E HN 0.576 nan 8.360 nan 0.000 0.408 205 V N 4.046 123.976 119.914 0.027 0.000 2.417 205 V HA 0.410 4.530 4.120 -0.000 0.000 0.291 205 V C -0.276 175.790 176.094 -0.047 0.000 1.024 205 V CA -0.585 61.752 62.300 0.061 0.000 0.861 205 V CB 1.904 33.887 31.823 0.266 0.000 0.985 205 V HN 0.743 nan 8.190 nan 0.000 0.436 206 T N 3.965 118.368 114.554 -0.250 0.000 2.824 206 T HA 0.799 5.149 4.350 -0.000 0.000 0.282 206 T C -0.307 174.269 174.700 -0.207 0.000 0.993 206 T CA -0.395 61.526 62.100 -0.299 0.000 0.967 206 T CB 1.735 70.257 68.868 -0.578 0.000 0.960 206 T HN 0.951 nan 8.240 nan 0.000 0.441 207 A N 1.957 124.732 122.820 -0.075 0.000 2.393 207 A HA 0.996 5.316 4.320 -0.000 0.000 0.306 207 A C -0.762 176.828 177.584 0.009 0.000 1.050 207 A CA -0.760 51.264 52.037 -0.023 0.000 0.724 207 A CB 1.431 20.389 19.000 -0.071 0.000 1.248 207 A HN 1.231 nan 8.150 nan 0.000 0.424 208 A N 0.520 123.371 122.820 0.051 0.000 2.610 208 A HA 0.884 5.204 4.320 -0.000 0.000 0.291 208 A C -0.217 177.405 177.584 0.062 0.000 1.086 208 A CA -0.037 52.034 52.037 0.057 0.000 0.677 208 A CB 0.704 19.756 19.000 0.087 0.000 1.278 208 A HN 2.477 nan 8.150 nan 0.000 0.414 209 A N 0.543 123.392 122.820 0.047 0.000 2.363 209 A HA 0.604 4.924 4.320 -0.000 0.000 0.270 209 A C -0.596 177.020 177.584 0.054 0.000 1.121 209 A CA 0.158 52.221 52.037 0.044 0.000 0.800 209 A CB 0.199 19.217 19.000 0.029 0.000 1.052 209 A HN 0.796 nan 8.150 nan 0.000 0.493 210 D N 1.007 121.439 120.400 0.053 0.000 2.616 210 D HA 0.354 4.994 4.640 -0.000 0.000 0.238 210 D C -0.196 176.121 176.300 0.029 0.000 1.354 210 D CA 0.344 54.371 54.000 0.045 0.000 0.970 210 D CB 0.738 41.575 40.800 0.062 0.000 1.369 210 D HN 0.642 nan 8.370 nan 0.000 0.585 211 S N 2.186 117.896 115.700 0.017 0.000 3.614 211 S HA -0.088 4.382 4.470 -0.000 0.000 0.360 211 S C 1.282 175.890 174.600 0.013 0.000 1.023 211 S CA 1.349 59.554 58.200 0.008 0.000 1.114 211 S CB -1.695 61.503 63.200 -0.003 0.000 0.907 211 S HN 1.384 nan 8.310 nan 0.000 0.470 212 G N -0.850 107.961 108.800 0.018 0.000 2.268 212 G HA2 0.019 3.979 3.960 -0.000 0.000 0.240 212 G HA3 0.019 3.979 3.960 -0.000 0.000 0.240 212 G C 0.226 175.143 174.900 0.029 0.000 1.010 212 G CA 0.449 45.561 45.100 0.020 0.000 0.618 212 G HN 1.967 nan 8.290 nan 0.000 0.516 213 A N -0.230 122.613 122.820 0.037 0.000 2.269 213 A HA 0.851 5.171 4.320 -0.000 0.000 0.319 213 A C -0.236 177.384 177.584 0.060 0.000 1.110 213 A CA -0.195 51.874 52.037 0.053 0.000 0.847 213 A CB 1.315 20.354 19.000 0.065 0.000 1.161 213 A HN 1.439 nan 8.150 nan 0.000 0.497 214 L N 1.905 123.171 121.223 0.071 0.000 2.262 214 L HA 0.585 4.925 4.340 -0.000 0.000 0.288 214 L C -0.872 176.069 176.870 0.118 0.000 1.035 214 L CA -0.139 54.744 54.840 0.071 0.000 0.820 214 L CB 0.826 42.912 42.059 0.044 0.000 1.204 214 L HN 0.317 nan 8.230 nan 0.000 0.424 215 V N 6.117 126.115 119.914 0.140 0.000 2.398 215 V HA 0.633 4.753 4.120 -0.000 0.000 0.286 215 V C -0.268 175.954 176.094 0.212 0.000 1.026 215 V CA -0.555 61.877 62.300 0.219 0.000 0.868 215 V CB 1.749 33.725 31.823 0.255 0.000 0.982 215 V HN 0.639 nan 8.190 nan 0.000 0.443 216 V N 2.965 123.015 119.914 0.226 0.000 2.656 216 V HA 0.780 4.900 4.120 -0.000 0.000 0.307 216 V C -0.620 175.471 176.094 -0.005 0.000 1.051 216 V CA -0.415 61.971 62.300 0.144 0.000 0.893 216 V CB 1.805 33.798 31.823 0.283 0.000 0.999 216 V HN 1.039 nan 8.190 nan 0.000 0.426 217 H N 2.940 121.837 119.070 -0.288 0.000 2.907 217 H HA 0.828 5.384 4.556 0.000 0.000 0.361 217 H C -1.637 173.549 175.328 -0.236 0.000 1.194 217 H CA -0.967 54.674 56.048 -0.679 0.000 1.152 217 H CB 2.297 31.030 29.762 -1.714 0.000 1.867 217 H HN 0.840 nan 8.280 nan 0.000 0.561 218 F N -0.657 119.163 119.950 -0.217 0.000 2.626 218 F HA 0.707 5.234 4.527 0.000 0.000 0.311 218 F C -0.948 174.793 175.800 -0.098 0.000 1.088 218 F CA -1.201 56.698 58.000 -0.169 0.000 0.949 218 F CB 2.182 41.069 39.000 -0.189 0.000 1.322 218 F HN 0.665 nan 8.300 nan 0.000 0.461 219 R N 1.606 122.157 120.500 0.084 0.000 2.628 219 R HA 0.260 4.600 4.340 -0.000 0.000 0.288 219 R C -1.724 174.634 176.300 0.096 0.000 0.980 219 R CA -0.660 55.465 56.100 0.042 0.000 0.891 219 R CB 1.789 32.107 30.300 0.031 0.000 1.188 219 R HN 0.893 nan 8.270 nan 0.000 0.450 220 D N 3.565 124.019 120.400 0.090 0.000 2.371 220 D HA 0.055 4.695 4.640 -0.000 0.000 0.256 220 D C 0.566 176.897 176.300 0.050 0.000 1.193 220 D CA 0.086 54.135 54.000 0.081 0.000 0.881 220 D CB 1.366 42.216 40.800 0.083 0.000 1.143 220 D HN 0.371 nan 8.370 nan 0.000 0.473 221 V N 1.096 121.034 119.914 0.040 0.000 3.070 221 V HA 0.255 4.375 4.120 -0.000 0.000 0.345 221 V C 0.794 176.900 176.094 0.020 0.000 1.403 221 V CA -0.502 61.813 62.300 0.026 0.000 1.155 221 V CB -0.336 31.499 31.823 0.019 0.000 1.140 221 V HN 0.360 nan 8.190 nan 0.000 0.505 222 T N 0.000 114.568 114.554 0.024 0.000 3.816 222 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 222 T CA 0.000 62.111 62.100 0.018 0.000 1.349 222 T CB 0.000 68.882 68.868 0.023 0.000 0.612 222 T HN 0.000 nan 8.240 nan 0.000 0.658