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 3nin_1_A DATA FIRST_RESID 115 DATA SEQUENCE VHKHTGRNCG RKFKIGEPLY RCHECGCDDT CVLCIHCFNP KDHVNHHVCT DATA SEQUENCE DICTEFTSGI CDCGDEEAWN SPLHCKAEEQ 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 115 V HA 0.000 nan 4.120 nan 0.000 0.244 115 V C 0.000 175.889 176.094 -0.342 0.000 1.182 115 V CA 0.000 62.122 62.300 -0.297 0.000 1.235 115 V CB 0.000 31.541 31.823 -0.471 0.000 1.184 116 H N 1.385 120.419 119.070 -0.059 0.000 2.526 116 H HA 0.306 4.861 4.556 -0.000 0.000 0.274 116 H C 0.596 175.952 175.328 0.046 0.000 0.999 116 H CA -0.123 55.902 56.048 -0.038 0.000 1.157 116 H CB 0.272 29.979 29.762 -0.092 0.000 1.407 116 H HN 0.410 nan 8.280 nan 0.000 0.568 117 K N 1.587 122.031 120.400 0.073 0.000 2.448 117 K HA -0.006 4.314 4.320 0.000 0.000 0.278 117 K C 0.238 176.873 176.600 0.059 0.000 1.009 117 K CA 0.257 56.550 56.287 0.010 0.000 0.995 117 K CB 0.238 32.721 32.500 -0.029 0.000 0.917 117 K HN 0.508 nan 8.250 nan 0.000 0.481 118 H N -1.462 117.626 119.070 0.029 0.000 2.790 118 H HA 0.169 4.725 4.556 -0.001 0.000 0.232 118 H C -0.813 174.527 175.328 0.020 0.000 1.313 118 H CA -0.702 55.361 56.048 0.024 0.000 1.011 118 H CB -0.320 29.462 29.762 0.034 0.000 2.105 118 H HN 0.272 nan 8.280 nan 0.000 0.580 119 T N 1.070 115.562 114.554 -0.103 0.000 2.891 119 T HA 0.267 4.617 4.350 0.000 0.000 0.296 119 T C 1.596 176.306 174.700 0.015 0.000 1.025 119 T CA 1.711 63.767 62.100 -0.074 0.000 1.149 119 T CB 0.256 69.092 68.868 -0.054 0.000 1.007 119 T HN 1.089 nan 8.240 nan 0.000 0.528 120 G N 2.830 111.647 108.800 0.028 0.000 2.179 120 G HA2 -0.268 3.692 3.960 0.000 0.000 0.260 120 G HA3 -0.268 3.692 3.960 0.000 0.000 0.260 120 G C 0.118 175.066 174.900 0.080 0.000 0.977 120 G CA 0.480 45.608 45.100 0.046 0.000 0.641 120 G HN 1.055 nan 8.290 nan 0.000 0.533 121 R N -0.761 119.827 120.500 0.146 0.000 2.870 121 R HA 0.638 4.978 4.340 0.000 0.000 0.262 121 R C -0.044 176.385 176.300 0.215 0.000 1.112 121 R CA -0.527 55.660 56.100 0.144 0.000 0.976 121 R CB 0.152 30.510 30.300 0.097 0.000 1.261 121 R HN 0.227 nan 8.270 nan 0.000 0.453 122 N N -0.136 118.605 118.700 0.068 0.000 2.424 122 N HA -0.004 4.737 4.740 0.000 0.000 0.257 122 N C 0.490 175.746 175.510 -0.424 0.000 1.250 122 N CA -0.334 52.677 53.050 -0.066 0.000 0.946 122 N CB 1.319 39.791 38.487 -0.024 0.000 1.175 122 N HN 0.746 nan 8.380 nan 0.000 0.477 123 C N 0.650 119.485 119.300 -0.776 0.000 2.508 123 C HA 0.176 4.636 4.460 0.000 0.000 0.280 123 C C 1.916 176.740 174.990 -0.278 0.000 1.262 123 C CA 1.800 60.353 59.018 -0.775 0.000 1.706 123 C CB -1.925 25.512 27.740 -0.504 0.000 2.078 123 C HN 0.972 nan 8.230 nan 0.000 0.480 124 G N 0.947 109.646 108.800 -0.169 0.000 2.187 124 G HA2 -0.327 3.633 3.960 0.000 0.000 0.261 124 G HA3 -0.327 3.633 3.960 0.000 0.000 0.261 124 G C 0.378 175.203 174.900 -0.125 0.000 1.000 124 G CA 0.701 45.739 45.100 -0.103 0.000 0.718 124 G HN 0.995 nan 8.290 nan 0.000 0.519 125 R N 0.584 120.978 120.500 -0.177 0.000 2.458 125 R HA 0.269 4.609 4.340 0.000 0.000 0.303 125 R C 0.639 176.715 176.300 -0.373 0.000 1.013 125 R CA 0.051 56.014 56.100 -0.228 0.000 1.026 125 R CB 0.252 30.415 30.300 -0.228 0.000 0.948 125 R HN 0.305 nan 8.270 nan 0.000 0.417 126 K N 5.065 125.326 120.400 -0.232 0.000 2.297 126 K HA 0.085 4.405 4.320 0.000 0.000 0.286 126 K C -0.906 175.582 176.600 -0.188 0.000 1.053 126 K CA -0.386 55.799 56.287 -0.170 0.000 0.940 126 K CB 0.461 32.934 32.500 -0.046 0.000 1.019 126 K HN 0.328 nan 8.250 nan 0.000 0.475 127 F N 3.359 123.328 119.950 0.032 0.000 2.459 127 F HA 0.159 4.685 4.527 -0.002 0.000 0.346 127 F C 0.838 176.647 175.800 0.015 0.000 1.128 127 F CA 0.209 58.226 58.000 0.028 0.000 1.268 127 F CB 0.683 39.697 39.000 0.022 0.000 1.161 127 F HN 0.334 nan 8.300 nan 0.000 0.583 128 K N 2.628 123.150 120.400 0.204 0.000 2.185 128 K HA 0.479 4.799 4.320 0.000 0.000 0.240 128 K C -0.731 175.922 176.600 0.088 0.000 0.983 128 K CA -1.134 55.218 56.287 0.108 0.000 0.873 128 K CB 1.380 33.924 32.500 0.074 0.000 1.118 128 K HN 0.260 nan 8.250 nan 0.000 0.441 129 I N 2.023 122.614 120.570 0.035 0.000 2.741 129 I HA -0.076 4.094 4.170 0.000 0.000 0.288 129 I C 1.441 177.562 176.117 0.007 0.000 1.192 129 I CA 1.272 62.571 61.300 -0.001 0.000 1.426 129 I CB -0.752 37.228 38.000 -0.035 0.000 1.367 129 I HN 1.073 nan 8.210 nan 0.000 0.563 130 G N 5.162 113.959 108.800 -0.006 0.000 2.195 130 G HA2 -0.232 3.728 3.960 0.000 0.000 0.246 130 G HA3 -0.232 3.728 3.960 0.000 0.000 0.246 130 G C 0.306 175.208 174.900 0.002 0.000 0.984 130 G CA -0.249 44.847 45.100 -0.008 0.000 0.633 130 G HN 0.603 nan 8.290 nan 0.000 0.525 131 E N 2.134 122.356 120.200 0.036 0.000 2.338 131 E HA 0.398 4.749 4.350 0.000 0.000 0.272 131 E C -1.996 174.606 176.600 0.004 0.000 1.029 131 E CA -1.507 54.936 56.400 0.072 0.000 0.872 131 E CB 1.340 31.160 29.700 0.200 0.000 1.015 131 E HN 0.254 nan 8.360 nan 0.000 0.417 132 P HA 0.181 nan 4.420 nan 0.000 0.276 132 P C -1.038 176.182 177.300 -0.132 0.000 1.244 132 P CA -0.288 62.732 63.100 -0.133 0.000 0.801 132 P CB 0.682 32.294 31.700 -0.146 0.000 1.006 133 L N -0.818 120.212 121.223 -0.321 0.000 2.479 133 L HA 0.689 5.029 4.340 0.000 0.000 0.255 133 L C -1.340 175.320 176.870 -0.350 0.000 1.026 133 L CA -1.148 53.533 54.840 -0.266 0.000 0.842 133 L CB 1.322 42.954 42.059 -0.712 0.000 1.444 133 L HN 0.197 nan 8.230 nan 0.000 0.409 134 Y N -0.544 119.682 120.300 -0.123 0.000 2.462 134 Y HA 0.798 5.347 4.550 -0.001 0.000 0.346 134 Y C -0.242 175.652 175.900 -0.010 0.000 0.976 134 Y CA -0.606 57.389 58.100 -0.175 0.000 1.044 134 Y CB 2.490 40.725 38.460 -0.374 0.000 1.230 134 Y HN 0.449 nan 8.280 nan 0.000 0.455 135 R N 1.253 121.821 120.500 0.114 0.000 2.750 135 R HA 0.692 5.032 4.340 0.000 0.000 0.281 135 R C -1.725 174.686 176.300 0.185 0.000 0.972 135 R CA -0.776 55.434 56.100 0.184 0.000 0.912 135 R CB 2.207 32.571 30.300 0.106 0.000 1.187 135 R HN 0.738 nan 8.270 nan 0.000 0.464 136 C N 2.232 121.687 119.300 0.259 0.000 2.369 136 C HA 0.299 4.759 4.460 0.000 0.000 0.322 136 C C 1.495 176.642 174.990 0.263 0.000 1.258 136 C CA -0.455 58.707 59.018 0.241 0.000 1.487 136 C CB 0.362 28.210 27.740 0.180 0.000 2.165 136 C HN 1.081 nan 8.230 nan 0.000 0.483 137 H N 2.484 121.648 119.070 0.157 0.000 2.353 137 H HA -0.050 4.507 4.556 0.002 0.000 0.300 137 H C 1.576 176.943 175.328 0.066 0.000 1.090 137 H CA 2.774 58.878 56.048 0.094 0.000 1.327 137 H CB 0.408 30.203 29.762 0.055 0.000 1.383 137 H HN 0.831 nan 8.280 nan 0.000 0.508 138 E N -0.810 119.346 120.200 -0.074 0.000 2.072 138 E HA -0.079 4.271 4.350 0.000 0.000 0.191 138 E C 2.433 178.973 176.600 -0.099 0.000 0.985 138 E CA 1.391 57.650 56.400 -0.234 0.000 0.801 138 E CB -0.331 29.064 29.700 -0.509 0.000 0.750 138 E HN 0.452 nan 8.360 nan 0.000 0.452 139 C N 0.082 119.442 119.300 0.101 0.000 2.504 139 C HA 0.277 4.737 4.460 0.000 0.000 0.279 139 C C 1.510 176.796 174.990 0.494 0.000 1.358 139 C CA 0.093 59.302 59.018 0.317 0.000 1.747 139 C CB -0.819 27.198 27.740 0.461 0.000 2.037 139 C HN 0.374 nan 8.230 nan 0.000 0.503 140 G N -0.732 108.308 108.800 0.399 0.000 2.403 140 G HA2 0.288 4.248 3.960 0.000 0.000 0.259 140 G HA3 0.288 4.248 3.960 0.000 0.000 0.259 140 G C 0.751 175.627 174.900 -0.039 0.000 1.244 140 G CA -0.220 44.946 45.100 0.111 0.000 0.849 140 G HN 0.472 nan 8.290 nan 0.000 0.532 141 C N 1.233 120.438 119.300 -0.157 0.000 2.425 141 C HA 0.090 4.550 4.460 0.000 0.000 0.277 141 C C 1.182 176.116 174.990 -0.094 0.000 1.280 141 C CA 1.212 60.161 59.018 -0.115 0.000 1.744 141 C CB -1.074 26.579 27.740 -0.144 0.000 1.989 141 C HN 0.915 nan 8.230 nan 0.000 0.491 142 D N -2.333 118.001 120.400 -0.109 0.000 2.752 142 D HA 0.186 4.826 4.640 0.000 0.000 0.313 142 D C -0.193 176.080 176.300 -0.046 0.000 1.225 142 D CA -0.523 53.440 54.000 -0.063 0.000 0.976 142 D CB -0.132 40.631 40.800 -0.061 0.000 1.443 142 D HN -0.259 nan 8.370 nan 0.000 0.515 143 D N -0.920 119.470 120.400 -0.017 0.000 2.309 143 D HA -0.079 4.561 4.640 0.000 0.000 0.212 143 D C 1.623 177.913 176.300 -0.018 0.000 0.968 143 D CA 1.909 55.909 54.000 -0.000 0.000 0.882 143 D CB -0.222 40.579 40.800 0.002 0.000 0.918 143 D HN 0.604 nan 8.370 nan 0.000 0.503 144 T N -2.483 112.045 114.554 -0.044 0.000 3.065 144 T HA 0.029 4.379 4.350 0.000 0.000 0.252 144 T C 1.078 175.740 174.700 -0.063 0.000 1.099 144 T CA -0.275 61.800 62.100 -0.043 0.000 1.063 144 T CB -0.454 68.389 68.868 -0.041 0.000 0.948 144 T HN -0.039 nan 8.240 nan 0.000 0.506 145 C N 3.697 122.916 119.300 -0.135 0.000 2.566 145 C HA 0.700 5.160 4.460 0.000 0.000 0.393 145 C C 0.640 175.625 174.990 -0.008 0.000 1.309 145 C CA -1.219 57.633 59.018 -0.278 0.000 1.801 145 C CB -1.073 26.237 27.740 -0.717 0.000 2.493 145 C HN 0.580 nan 8.230 nan 0.000 0.575 146 V N 2.877 122.907 119.914 0.192 0.000 3.130 146 V HA 0.807 4.927 4.120 0.000 0.000 0.310 146 V C -0.934 175.520 176.094 0.598 0.000 1.158 146 V CA -0.884 61.646 62.300 0.384 0.000 1.029 146 V CB 1.856 33.797 31.823 0.198 0.000 1.057 146 V HN 0.677 nan 8.190 nan 0.000 0.436 147 L N 2.326 123.876 121.223 0.546 0.000 2.408 147 L HA 0.662 5.003 4.340 0.000 0.000 0.268 147 L C 0.364 177.567 176.870 0.555 0.000 0.986 147 L CA -0.562 54.579 54.840 0.501 0.000 0.820 147 L CB 1.966 44.253 42.059 0.380 0.000 1.303 147 L HN 1.181 nan 8.230 nan 0.000 0.411 148 C N 1.036 120.627 119.300 0.486 0.000 2.633 148 C HA 0.294 4.754 4.460 0.000 0.000 0.345 148 C C 2.061 177.207 174.990 0.260 0.000 1.384 148 C CA -0.472 58.808 59.018 0.438 0.000 2.418 148 C CB -0.037 27.799 27.740 0.159 0.000 2.425 148 C HN 0.925 nan 8.230 nan 0.000 0.705 149 I N -1.940 118.689 120.570 0.098 0.000 2.546 149 I HA -0.059 4.111 4.170 0.000 0.000 0.255 149 I C 2.075 178.096 176.117 -0.160 0.000 1.163 149 I CA 1.490 62.776 61.300 -0.024 0.000 1.457 149 I CB -1.009 36.930 38.000 -0.102 0.000 1.092 149 I HN 0.772 nan 8.210 nan 0.000 0.434 150 H N -0.245 118.821 119.070 -0.007 0.000 2.529 150 H HA 0.078 4.634 4.556 -0.001 0.000 0.277 150 H C 1.965 177.302 175.328 0.016 0.000 0.999 150 H CA 1.177 57.174 56.048 -0.085 0.000 1.256 150 H CB 0.043 29.590 29.762 -0.359 0.000 1.402 150 H HN 0.410 nan 8.280 nan 0.000 0.566 151 C N -0.478 118.903 119.300 0.136 0.000 2.563 151 C HA 0.116 4.576 4.460 0.000 0.000 0.346 151 C C 0.937 175.954 174.990 0.045 0.000 1.334 151 C CA -0.698 58.395 59.018 0.125 0.000 1.938 151 C CB -0.684 27.166 27.740 0.184 0.000 2.445 151 C HN 0.465 nan 8.230 nan 0.000 0.541 152 F N 3.680 123.541 119.950 -0.147 0.000 2.590 152 F HA 0.180 4.706 4.527 -0.001 0.000 0.389 152 F C 0.203 175.880 175.800 -0.206 0.000 1.049 152 F CA 0.458 58.287 58.000 -0.284 0.000 1.199 152 F CB 0.052 38.571 39.000 -0.802 0.000 1.058 152 F HN 0.200 nan 8.300 nan 0.000 0.556 153 N N 8.514 126.771 118.700 -0.738 0.000 2.446 153 N HA 0.342 5.082 4.740 0.000 0.000 0.265 153 N C -2.099 172.932 175.510 -0.797 0.000 0.975 153 N CA -2.483 50.225 53.050 -0.570 0.000 0.928 153 N CB 1.801 40.099 38.487 -0.316 0.000 1.160 153 N HN 0.222 nan 8.380 nan 0.000 0.495 154 P HA -0.115 nan 4.420 nan 0.000 0.217 154 P C 0.492 177.645 177.300 -0.245 0.000 1.148 154 P CA 1.492 64.420 63.100 -0.287 0.000 0.828 154 P CB 0.376 32.052 31.700 -0.040 0.000 0.783 155 K N -1.006 119.241 120.400 -0.254 0.000 2.515 155 K HA -0.091 4.229 4.320 0.000 0.000 0.196 155 K C 1.134 177.549 176.600 -0.309 0.000 1.038 155 K CA 0.841 56.988 56.287 -0.233 0.000 0.967 155 K CB -0.287 32.095 32.500 -0.196 0.000 0.780 155 K HN 0.143 nan 8.250 nan 0.000 0.483 156 D N -0.515 119.604 120.400 -0.467 0.000 2.346 156 D HA -0.011 4.629 4.640 0.000 0.000 0.206 156 D C 0.292 176.049 176.300 -0.906 0.000 1.001 156 D CA 0.821 54.415 54.000 -0.677 0.000 0.871 156 D CB 0.393 40.638 40.800 -0.924 0.000 0.943 156 D HN 0.300 nan 8.370 nan 0.000 0.518 157 H N -0.200 118.683 119.070 -0.312 0.000 2.779 157 H HA 0.195 4.750 4.556 -0.001 0.000 0.230 157 H C 1.462 176.577 175.328 -0.355 0.000 1.365 157 H CA -0.136 55.693 56.048 -0.364 0.000 1.086 157 H CB 0.407 30.200 29.762 0.050 0.000 2.038 157 H HN -0.146 nan 8.280 nan 0.000 0.558 158 V N 1.131 120.839 119.914 -0.343 0.000 2.255 158 V HA -0.264 3.856 4.120 0.000 0.000 0.247 158 V C 1.207 177.236 176.094 -0.109 0.000 1.051 158 V CA 1.962 64.158 62.300 -0.174 0.000 1.018 158 V CB -0.078 31.650 31.823 -0.158 0.000 0.641 158 V HN 0.385 nan 8.190 nan 0.000 0.445 159 N N -1.565 117.055 118.700 -0.133 0.000 2.389 159 N HA 0.194 4.934 4.740 0.000 0.000 0.260 159 N C -0.045 175.557 175.510 0.153 0.000 1.191 159 N CA -0.032 53.021 53.050 0.005 0.000 0.885 159 N CB -0.041 38.466 38.487 0.034 0.000 1.162 159 N HN 0.659 nan 8.380 nan 0.000 0.512 160 H N -1.095 118.022 119.070 0.079 0.000 2.499 160 H HA 0.273 4.830 4.556 0.001 0.000 0.352 160 H C -0.338 175.020 175.328 0.050 0.000 1.237 160 H CA -0.621 55.522 56.048 0.158 0.000 1.343 160 H CB 0.891 30.817 29.762 0.272 0.000 1.578 160 H HN 0.158 nan 8.280 nan 0.000 0.577 161 H N 0.559 119.808 119.070 0.298 0.000 2.724 161 H HA 0.240 4.796 4.556 -0.000 0.000 0.278 161 H C -0.840 174.602 175.328 0.189 0.000 1.159 161 H CA -0.324 55.843 56.048 0.199 0.000 1.254 161 H CB 0.163 30.017 29.762 0.153 0.000 1.412 161 H HN 0.117 nan 8.280 nan 0.000 0.488 162 V N 3.417 123.461 119.914 0.216 0.000 2.435 162 V HA 0.283 4.403 4.120 0.000 0.000 0.290 162 V C -0.062 176.072 176.094 0.065 0.000 1.030 162 V CA -0.571 61.823 62.300 0.156 0.000 0.881 162 V CB 1.550 33.483 31.823 0.184 0.000 0.983 162 V HN 0.820 nan 8.190 nan 0.000 0.445 163 C N 3.296 122.603 119.300 0.013 0.000 2.408 163 C HA 0.679 5.139 4.460 0.000 0.000 0.321 163 C C 0.646 175.513 174.990 -0.206 0.000 1.245 163 C CA -0.742 58.234 59.018 -0.070 0.000 1.523 163 C CB 1.465 29.182 27.740 -0.039 0.000 2.178 163 C HN 0.976 nan 8.230 nan 0.000 0.488 164 T N -0.169 114.198 114.554 -0.311 0.000 2.845 164 T HA 0.559 4.909 4.350 0.000 0.000 0.288 164 T C -0.713 173.791 174.700 -0.328 0.000 0.980 164 T CA -0.170 61.623 62.100 -0.513 0.000 1.071 164 T CB 1.385 69.900 68.868 -0.589 0.000 0.941 164 T HN 0.686 nan 8.240 nan 0.000 0.487 165 D N 0.651 120.847 120.400 -0.340 0.000 2.585 165 D HA 0.633 5.273 4.640 0.000 0.000 0.254 165 D C -1.243 174.912 176.300 -0.241 0.000 1.067 165 D CA -0.871 52.986 54.000 -0.237 0.000 1.090 165 D CB 2.007 42.685 40.800 -0.203 0.000 1.408 165 D HN 0.545 nan 8.370 nan 0.000 0.554 166 I N 1.044 121.508 120.570 -0.177 0.000 2.466 166 I HA 0.196 4.366 4.170 0.000 0.000 0.289 166 I C -0.193 175.845 176.117 -0.133 0.000 1.026 166 I CA -0.644 60.566 61.300 -0.149 0.000 1.078 166 I CB 1.722 39.663 38.000 -0.098 0.000 1.249 166 I HN 0.362 nan 8.210 nan 0.000 0.429 167 C N 6.537 125.749 119.300 -0.147 0.000 2.638 167 C HA 0.410 4.870 4.460 0.000 0.000 0.410 167 C C 1.167 176.124 174.990 -0.054 0.000 1.404 167 C CA 0.104 59.060 59.018 -0.103 0.000 1.651 167 C CB -1.580 26.132 27.740 -0.046 0.000 2.495 167 C HN 0.918 nan 8.230 nan 0.000 0.606 168 T N 2.003 116.531 114.554 -0.042 0.000 2.910 168 T HA 0.288 4.639 4.350 0.000 0.000 0.279 168 T C 1.047 175.656 174.700 -0.153 0.000 0.989 168 T CA -0.294 61.769 62.100 -0.063 0.000 0.968 168 T CB 0.831 69.722 68.868 0.040 0.000 1.135 168 T HN 0.768 nan 8.240 nan 0.000 0.562 169 E N -0.357 119.622 120.200 -0.369 0.000 2.209 169 E HA -0.101 4.250 4.350 0.000 0.000 0.196 169 E C 0.823 177.115 176.600 -0.513 0.000 0.993 169 E CA 1.206 57.273 56.400 -0.553 0.000 0.819 169 E CB -0.205 28.931 29.700 -0.940 0.000 0.745 169 E HN 0.754 nan 8.360 nan 0.000 0.477 170 F N -0.428 119.518 119.950 -0.006 0.000 2.693 170 F HA 0.196 4.722 4.527 -0.001 0.000 0.303 170 F C 0.498 176.293 175.800 -0.009 0.000 1.097 170 F CA -0.024 57.972 58.000 -0.008 0.000 1.330 170 F CB 0.917 39.909 39.000 -0.013 0.000 1.067 170 F HN -0.265 nan 8.300 nan 0.000 0.565 171 T N 0.117 114.720 114.554 0.082 0.000 2.886 171 T HA 0.570 4.920 4.350 0.000 0.000 0.292 171 T C -0.617 174.105 174.700 0.035 0.000 1.012 171 T CA -0.697 61.435 62.100 0.052 0.000 0.982 171 T CB 1.815 70.697 68.868 0.023 0.000 1.018 171 T HN 0.108 nan 8.240 nan 0.000 0.451 172 S N 1.337 117.067 115.700 0.050 0.000 2.550 172 S HA 0.984 5.454 4.470 0.000 0.000 0.270 172 S C -0.302 174.363 174.600 0.110 0.000 1.145 172 S CA -0.043 58.205 58.200 0.079 0.000 0.852 172 S CB 1.933 65.169 63.200 0.060 0.000 1.119 172 S HN 1.421 nan 8.310 nan 0.000 0.465 173 G N 0.701 109.607 108.800 0.176 0.000 2.350 173 G HA2 0.381 4.341 3.960 0.000 0.000 0.276 173 G HA3 0.381 4.341 3.960 0.000 0.000 0.276 173 G C -1.552 173.521 174.900 0.288 0.000 1.313 173 G CA -0.293 44.921 45.100 0.190 0.000 0.903 173 G HN 1.869 nan 8.290 nan 0.000 0.490 174 I N -2.526 118.187 120.570 0.237 0.000 2.828 174 I HA 0.714 4.885 4.170 0.000 0.000 0.302 174 I C 0.369 176.600 176.117 0.190 0.000 1.101 174 I CA -1.233 60.115 61.300 0.079 0.000 1.031 174 I CB 1.855 39.856 38.000 0.001 0.000 1.231 174 I HN 0.887 nan 8.210 nan 0.000 0.427 175 C N 4.250 123.543 119.300 -0.012 0.000 2.634 175 C HA 0.124 4.584 4.460 0.000 0.000 0.418 175 C C 1.172 176.266 174.990 0.173 0.000 1.373 175 C CA 0.271 59.389 59.018 0.166 0.000 1.756 175 C CB -0.612 27.138 27.740 0.016 0.000 2.589 175 C HN 0.907 nan 8.230 nan 0.000 0.602 176 D N 3.063 123.658 120.400 0.325 0.000 2.349 176 D HA 0.049 4.689 4.640 0.000 0.000 0.214 176 D C 0.839 177.450 176.300 0.519 0.000 1.063 176 D CA 0.149 54.350 54.000 0.335 0.000 0.847 176 D CB -0.020 40.916 40.800 0.227 0.000 0.933 176 D HN 0.754 nan 8.370 nan 0.000 0.513 177 C N 1.065 120.603 119.300 0.397 0.000 2.517 177 C HA 0.273 4.733 4.460 0.000 0.000 0.403 177 C C 1.920 177.058 174.990 0.246 0.000 1.467 177 C CA 1.463 60.647 59.018 0.277 0.000 1.542 177 C CB -1.480 26.397 27.740 0.228 0.000 2.482 177 C HN 0.729 nan 8.230 nan 0.000 0.610 178 G N 4.710 113.677 108.800 0.279 0.000 2.175 178 G HA2 -0.191 3.769 3.960 0.000 0.000 0.244 178 G HA3 -0.191 3.769 3.960 0.000 0.000 0.244 178 G C -0.196 174.823 174.900 0.200 0.000 0.982 178 G CA 0.410 45.660 45.100 0.250 0.000 0.641 178 G HN 0.921 nan 8.290 nan 0.000 0.527 179 D N 0.999 121.546 120.400 0.246 0.000 2.396 179 D HA 0.448 5.088 4.640 0.000 0.000 0.225 179 D C 1.536 177.957 176.300 0.203 0.000 1.121 179 D CA -0.554 53.545 54.000 0.165 0.000 0.853 179 D CB 0.661 41.519 40.800 0.097 0.000 1.043 179 D HN 0.247 nan 8.370 nan 0.000 0.500 180 E N 2.914 123.205 120.200 0.152 0.000 2.268 180 E HA -0.136 4.214 4.350 0.000 0.000 0.195 180 E C 1.058 177.709 176.600 0.086 0.000 0.995 180 E CA 0.575 57.069 56.400 0.158 0.000 0.836 180 E CB 0.153 29.913 29.700 0.101 0.000 0.763 180 E HN 0.695 nan 8.360 nan 0.000 0.491 181 E N 0.818 121.029 120.200 0.019 0.000 2.265 181 E HA -0.078 4.272 4.350 0.000 0.000 0.196 181 E C 1.708 178.228 176.600 -0.133 0.000 0.996 181 E CA 0.861 57.238 56.400 -0.038 0.000 0.832 181 E CB -0.005 29.671 29.700 -0.040 0.000 0.756 181 E HN 0.216 nan 8.360 nan 0.000 0.491 182 A N 0.078 122.738 122.820 -0.266 0.000 2.195 182 A HA 0.033 4.353 4.320 0.000 0.000 0.210 182 A C -0.120 176.928 177.584 -0.893 0.000 1.165 182 A CA 0.002 51.640 52.037 -0.666 0.000 0.806 182 A CB -0.004 18.441 19.000 -0.925 0.000 0.847 182 A HN 0.174 nan 8.150 nan 0.000 0.482 183 W N -0.909 120.411 121.300 0.033 0.000 2.785 183 W HA 0.457 5.119 4.660 0.004 0.000 0.333 183 W C 0.239 176.768 176.519 0.017 0.000 1.062 183 W CA -1.022 56.345 57.345 0.036 0.000 1.233 183 W CB 0.972 30.463 29.460 0.052 0.000 1.413 183 W HN -0.053 nan 8.180 nan 0.000 0.489 184 N N 0.797 119.644 118.700 0.245 0.000 2.396 184 N HA -0.079 4.661 4.740 0.000 0.000 0.180 184 N C 0.192 175.775 175.510 0.122 0.000 1.028 184 N CA 0.705 53.831 53.050 0.127 0.000 0.893 184 N CB 0.407 38.937 38.487 0.072 0.000 0.967 184 N HN 0.273 nan 8.380 nan 0.000 0.440 185 S N 0.534 116.332 115.700 0.164 0.000 2.548 185 S HA 0.463 4.933 4.470 0.000 0.000 0.286 185 S C -2.810 171.824 174.600 0.057 0.000 1.098 185 S CA -1.466 56.791 58.200 0.095 0.000 0.930 185 S CB 1.779 65.031 63.200 0.087 0.000 1.070 185 S HN -0.163 nan 8.310 nan 0.000 0.480 186 P HA 0.210 nan 4.420 nan 0.000 0.266 186 P C -0.868 176.239 177.300 -0.321 0.000 1.195 186 P CA -0.142 62.880 63.100 -0.131 0.000 0.768 186 P CB 0.296 31.910 31.700 -0.144 0.000 0.838 187 L N 3.311 124.298 121.223 -0.394 0.000 2.344 187 L HA 0.359 4.699 4.340 0.000 0.000 0.272 187 L C 0.337 176.827 176.870 -0.634 0.000 1.035 187 L CA -0.818 53.734 54.840 -0.480 0.000 0.807 187 L CB 0.830 42.621 42.059 -0.448 0.000 1.237 187 L HN 0.468 nan 8.230 nan 0.000 0.442 188 H N 0.091 119.043 119.070 -0.196 0.000 2.786 188 H HA 0.179 4.737 4.556 0.003 0.000 0.284 188 H C -0.458 174.776 175.328 -0.157 0.000 1.104 188 H CA -0.501 55.454 56.048 -0.155 0.000 1.339 188 H CB 1.214 30.883 29.762 -0.155 0.000 1.427 188 H HN 0.538 nan 8.280 nan 0.000 0.497 189 C N 3.912 123.178 119.300 -0.057 0.000 2.596 189 C HA -0.029 4.431 4.460 0.000 0.000 0.414 189 C C 2.157 177.121 174.990 -0.043 0.000 1.396 189 C CA 0.101 59.086 59.018 -0.056 0.000 1.698 189 C CB -0.504 27.184 27.740 -0.086 0.000 2.572 189 C HN 1.054 nan 8.230 nan 0.000 0.604 190 K N 4.237 124.616 120.400 -0.036 0.000 2.097 190 K HA -0.097 4.223 4.320 0.000 0.000 0.206 190 K C 2.020 178.627 176.600 0.011 0.000 1.049 190 K CA 1.815 58.087 56.287 -0.025 0.000 0.933 190 K CB -0.220 32.267 32.500 -0.022 0.000 0.717 190 K HN 0.878 nan 8.250 nan 0.000 0.442 191 A N 1.167 124.011 122.820 0.039 0.000 2.070 191 A HA -0.146 4.174 4.320 0.000 0.000 0.220 191 A C 1.702 179.288 177.584 0.003 0.000 1.159 191 A CA 1.408 53.481 52.037 0.059 0.000 0.656 191 A CB -0.333 18.733 19.000 0.111 0.000 0.800 191 A HN 0.350 nan 8.150 nan 0.000 0.453 192 E N 0.793 120.972 120.200 -0.035 0.000 2.152 192 E HA -0.072 4.278 4.350 0.000 0.000 0.192 192 E C 0.310 176.893 176.600 -0.028 0.000 0.983 192 E CA 0.307 56.678 56.400 -0.047 0.000 0.818 192 E CB -0.186 29.477 29.700 -0.061 0.000 0.758 192 E HN 0.751 nan 8.360 nan 0.000 0.467 193 E N 1.852 122.039 120.200 -0.022 0.000 2.413 193 E HA -0.013 4.337 4.350 0.000 0.000 0.263 193 E C 0.559 177.152 176.600 -0.011 0.000 1.015 193 E CA -0.012 56.375 56.400 -0.021 0.000 0.916 193 E CB 0.472 30.157 29.700 -0.025 0.000 0.947 193 E HN 0.189 nan 8.360 nan 0.000 0.440 194 Q N 0.000 119.791 119.800 -0.015 0.000 2.315 194 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 194 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 194 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 194 Q HN 0.000 nan 8.270 nan 0.000 0.481