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 2nps_1_C DATA FIRST_RESID 112 DATA SEQUENCE GSMRAHLLDN TERLERSSRR LEAGYQIAVE TEQIGQEMLE NLSHDRERIQ DATA SEQUENCE RARERLRETD ANLGKSSRIL TGMLRRIIQ 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 112 G HA2 0.000 nan 3.960 nan 0.000 0.244 112 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 112 G C 0.000 174.909 174.900 0.015 0.000 0.946 112 G CA 0.000 45.106 45.100 0.010 0.000 0.502 113 S N 0.767 116.477 115.700 0.016 0.000 3.399 113 S HA 0.233 4.698 4.470 -0.008 0.000 0.267 113 S C 0.999 175.619 174.600 0.034 0.000 1.088 113 S CA 1.150 59.365 58.200 0.026 0.000 1.306 113 S CB -0.446 62.768 63.200 0.023 0.000 1.601 113 S HN 0.465 nan 8.310 nan 0.000 0.558 114 M N 3.239 122.864 119.600 0.041 0.000 2.180 114 M HA 0.340 4.815 4.480 -0.008 0.000 0.266 114 M C 1.355 177.703 176.300 0.080 0.000 1.200 114 M CA 0.325 55.656 55.300 0.052 0.000 1.101 114 M CB 0.316 32.932 32.600 0.028 0.000 1.769 114 M HN 0.543 nan 8.290 nan 0.000 0.609 115 R N -0.070 120.462 120.500 0.054 0.000 2.334 115 R HA 0.526 4.861 4.340 -0.008 0.000 0.216 115 R C 1.357 177.680 176.300 0.038 0.000 0.905 115 R CA 1.079 57.205 56.100 0.043 0.000 1.064 115 R CB -0.971 29.343 30.300 0.024 0.000 1.046 115 R HN 0.174 nan 8.270 nan 0.000 0.508 116 A N 0.418 123.269 122.820 0.053 0.000 1.929 116 A HA -0.117 4.198 4.320 -0.008 0.000 0.216 116 A C 1.974 179.592 177.584 0.055 0.000 1.176 116 A CA 1.409 53.472 52.037 0.043 0.000 0.628 116 A CB -0.733 18.295 19.000 0.046 0.000 0.816 116 A HN 0.594 nan 8.150 nan 0.000 0.444 117 H N -0.087 118.983 119.070 -0.000 0.000 2.395 117 H HA 0.120 4.671 4.556 -0.008 0.000 0.299 117 H C 1.555 176.883 175.328 -0.000 0.000 1.070 117 H CA 1.480 57.528 56.048 -0.000 0.000 1.356 117 H CB -0.228 29.534 29.762 -0.000 0.000 1.401 117 H HN 0.339 nan 8.280 nan 0.000 0.524 118 L N -0.144 121.046 121.223 -0.055 0.000 2.362 118 L HA -0.084 4.251 4.340 -0.008 0.000 0.219 118 L C 2.042 178.852 176.870 -0.102 0.000 1.134 118 L CA 0.502 55.286 54.840 -0.094 0.000 0.807 118 L CB -0.131 41.926 42.059 -0.005 0.000 0.927 118 L HN 0.351 nan 8.230 nan 0.000 0.447 119 L N -0.665 120.510 121.223 -0.079 0.000 2.202 119 L HA -0.115 4.220 4.340 -0.008 0.000 0.205 119 L C 2.097 178.918 176.870 -0.081 0.000 1.083 119 L CA 0.854 55.659 54.840 -0.059 0.000 0.790 119 L CB -0.040 42.002 42.059 -0.028 0.000 0.942 119 L HN 0.236 nan 8.230 nan 0.000 0.452 120 D N -0.076 120.257 120.400 -0.112 0.000 2.084 120 D HA -0.257 4.378 4.640 -0.008 0.000 0.196 120 D C 1.869 178.077 176.300 -0.154 0.000 0.985 120 D CA 1.585 55.519 54.000 -0.110 0.000 0.826 120 D CB -0.094 40.653 40.800 -0.090 0.000 0.978 120 D HN 0.161 nan 8.370 nan 0.000 0.456 121 N N -1.291 117.233 118.700 -0.293 0.000 2.149 121 N HA -0.191 4.544 4.740 -0.008 0.000 0.188 121 N C 1.531 176.961 175.510 -0.134 0.000 1.019 121 N CA 1.444 54.340 53.050 -0.257 0.000 0.857 121 N CB -0.088 38.163 38.487 -0.394 0.000 0.997 121 N HN 0.158 nan 8.380 nan 0.000 0.426 122 T N 0.355 114.840 114.554 -0.115 0.000 2.985 122 T HA -0.088 4.257 4.350 -0.008 0.000 0.266 122 T C 1.553 176.223 174.700 -0.050 0.000 1.076 122 T CA 1.170 63.229 62.100 -0.068 0.000 1.135 122 T CB -0.077 68.758 68.868 -0.054 0.000 0.890 122 T HN 0.542 nan 8.240 nan 0.000 0.480 123 E N 0.139 120.308 120.200 -0.052 0.000 2.170 123 E HA -0.023 4.322 4.350 -0.008 0.000 0.191 123 E C 2.200 178.782 176.600 -0.031 0.000 0.981 123 E CA 0.406 56.785 56.400 -0.035 0.000 0.830 123 E CB -0.207 29.474 29.700 -0.031 0.000 0.775 123 E HN 0.311 nan 8.360 nan 0.000 0.470 124 R N -0.026 120.451 120.500 -0.039 0.000 2.152 124 R HA -0.055 4.280 4.340 -0.008 0.000 0.232 124 R C 1.883 178.170 176.300 -0.023 0.000 1.117 124 R CA 0.910 56.993 56.100 -0.029 0.000 0.981 124 R CB -0.109 30.170 30.300 -0.034 0.000 0.870 124 R HN 0.187 nan 8.270 nan 0.000 0.451 125 L N 0.394 121.600 121.223 -0.028 0.000 2.102 125 L HA -0.041 4.295 4.340 -0.008 0.000 0.202 125 L C 1.977 178.836 176.870 -0.017 0.000 1.076 125 L CA 1.595 56.422 54.840 -0.021 0.000 0.761 125 L CB -0.403 41.641 42.059 -0.025 0.000 0.921 125 L HN 0.076 nan 8.230 nan 0.000 0.444 126 E N -0.119 120.070 120.200 -0.019 0.000 2.049 126 E HA -0.297 4.048 4.350 -0.008 0.000 0.198 126 E C 2.126 178.720 176.600 -0.010 0.000 1.007 126 E CA 1.828 58.219 56.400 -0.014 0.000 0.809 126 E CB -0.089 29.602 29.700 -0.015 0.000 0.749 126 E HN 0.465 nan 8.360 nan 0.000 0.450 127 R N 0.169 120.664 120.500 -0.009 0.000 2.189 127 R HA 0.051 4.386 4.340 -0.008 0.000 0.218 127 R C 2.130 178.429 176.300 -0.002 0.000 1.074 127 R CA 1.196 57.293 56.100 -0.004 0.000 0.991 127 R CB -0.500 29.798 30.300 -0.004 0.000 0.883 127 R HN -0.089 nan 8.270 nan 0.000 0.457 128 S N -0.104 115.594 115.700 -0.004 0.000 2.453 128 S HA -0.037 4.428 4.470 -0.008 0.000 0.231 128 S C 1.844 176.444 174.600 -0.000 0.000 1.005 128 S CA 1.100 59.299 58.200 -0.001 0.000 0.949 128 S CB -0.276 62.921 63.200 -0.004 0.000 0.774 128 S HN 0.502 nan 8.310 nan 0.000 0.510 129 S N 0.389 116.087 115.700 -0.004 0.000 2.446 129 S HA 0.194 4.660 4.470 -0.008 0.000 0.225 129 S C 1.761 176.362 174.600 0.001 0.000 1.016 129 S CA 0.187 58.384 58.200 -0.005 0.000 0.943 129 S CB -0.159 63.034 63.200 -0.011 0.000 0.786 129 S HN 0.511 nan 8.310 nan 0.000 0.508 130 R N 0.045 120.548 120.500 0.003 0.000 2.310 130 R HA 0.274 4.609 4.340 -0.008 0.000 0.202 130 R C 1.944 178.253 176.300 0.017 0.000 0.933 130 R CA 0.189 56.295 56.100 0.010 0.000 1.054 130 R CB 0.130 30.434 30.300 0.006 0.000 0.985 130 R HN 0.278 nan 8.270 nan 0.000 0.489 131 R N -0.511 119.998 120.500 0.016 0.000 2.282 131 R HA 0.187 4.522 4.340 -0.008 0.000 0.195 131 R C 1.528 177.846 176.300 0.031 0.000 0.909 131 R CA 0.240 56.352 56.100 0.020 0.000 1.039 131 R CB 0.442 30.750 30.300 0.014 0.000 1.015 131 R HN 0.121 nan 8.270 nan 0.000 0.513 132 L N -0.230 121.011 121.223 0.030 0.000 2.477 132 L HA 0.106 4.441 4.340 -0.008 0.000 0.220 132 L C 1.944 178.855 176.870 0.068 0.000 1.106 132 L CA 0.616 55.481 54.840 0.042 0.000 0.851 132 L CB 0.096 42.165 42.059 0.018 0.000 0.994 132 L HN 0.169 nan 8.230 nan 0.000 0.462 133 E N 0.500 120.734 120.200 0.056 0.000 2.122 133 E HA -0.077 4.268 4.350 -0.008 0.000 0.190 133 E C 2.249 178.924 176.600 0.125 0.000 0.977 133 E CA 0.865 57.314 56.400 0.081 0.000 0.820 133 E CB 0.181 29.906 29.700 0.042 0.000 0.770 133 E HN 0.411 nan 8.360 nan 0.000 0.462 134 A N 0.601 123.467 122.820 0.077 0.000 1.872 134 A HA -0.035 4.280 4.320 -0.008 0.000 0.214 134 A C 2.374 179.996 177.584 0.063 0.000 1.187 134 A CA 1.442 53.515 52.037 0.060 0.000 0.614 134 A CB -1.118 17.902 19.000 0.034 0.000 0.826 134 A HN 0.397 nan 8.150 nan 0.000 0.442 135 G N -1.800 107.041 108.800 0.068 0.000 2.485 135 G HA2 -0.284 3.671 3.960 -0.008 0.000 0.221 135 G HA3 -0.284 3.671 3.960 -0.008 0.000 0.221 135 G C 1.478 176.429 174.900 0.085 0.000 1.115 135 G CA 1.407 46.544 45.100 0.061 0.000 0.751 135 G HN 0.629 nan 8.290 nan 0.000 0.567 136 Y N 0.348 120.647 120.300 -0.002 0.000 2.231 136 Y HA 0.059 4.609 4.550 -0.000 0.000 0.294 136 Y C 2.854 178.753 175.900 -0.002 0.000 1.120 136 Y CA 1.719 59.818 58.100 -0.001 0.000 1.141 136 Y CB -0.309 38.150 38.460 -0.002 0.000 1.022 136 Y HN 0.283 nan 8.280 nan 0.000 0.523 137 Q N 0.411 120.196 119.800 -0.026 0.000 2.096 137 Q HA -0.196 4.139 4.340 -0.008 0.000 0.204 137 Q C 2.143 178.060 176.000 -0.140 0.000 0.982 137 Q CA 2.576 58.314 55.803 -0.108 0.000 0.850 137 Q CB -0.301 28.447 28.738 0.016 0.000 0.901 137 Q HN 0.663 nan 8.270 nan 0.000 0.422 138 I N 0.426 120.948 120.570 -0.080 0.000 2.179 138 I HA -0.302 3.863 4.170 -0.008 0.000 0.242 138 I C 2.452 178.509 176.117 -0.099 0.000 1.088 138 I CA 0.971 62.231 61.300 -0.067 0.000 1.357 138 I CB -0.542 37.438 38.000 -0.033 0.000 1.051 138 I HN 0.305 nan 8.210 nan 0.000 0.409 139 A N 0.688 123.433 122.820 -0.125 0.000 1.851 139 A HA -0.191 4.124 4.320 -0.008 0.000 0.216 139 A C 2.439 179.918 177.584 -0.176 0.000 1.195 139 A CA 2.116 54.075 52.037 -0.130 0.000 0.622 139 A CB -1.193 17.735 19.000 -0.121 0.000 0.831 139 A HN 0.217 nan 8.150 nan 0.000 0.444 140 V N 0.109 119.835 119.914 -0.313 0.000 2.317 140 V HA -0.349 3.766 4.120 -0.008 0.000 0.251 140 V C 2.475 178.473 176.094 -0.160 0.000 1.065 140 V CA 2.557 64.686 62.300 -0.283 0.000 1.049 140 V CB -0.940 30.628 31.823 -0.426 0.000 0.651 140 V HN 0.657 nan 8.190 nan 0.000 0.450 141 E N -0.261 119.856 120.200 -0.139 0.000 2.038 141 E HA -0.217 4.128 4.350 -0.008 0.000 0.195 141 E C 2.253 178.812 176.600 -0.068 0.000 1.000 141 E CA 1.884 58.234 56.400 -0.084 0.000 0.803 141 E CB -0.308 29.352 29.700 -0.067 0.000 0.750 141 E HN 0.595 nan 8.360 nan 0.000 0.448 142 T N 1.075 115.588 114.554 -0.069 0.000 2.897 142 T HA -0.155 4.191 4.350 -0.008 0.000 0.271 142 T C 1.276 175.948 174.700 -0.046 0.000 1.084 142 T CA 1.123 63.193 62.100 -0.050 0.000 1.123 142 T CB -0.193 68.648 68.868 -0.046 0.000 0.865 142 T HN 0.256 nan 8.240 nan 0.000 0.496 143 E N 1.009 121.174 120.200 -0.058 0.000 2.285 143 E HA -0.117 4.228 4.350 -0.008 0.000 0.194 143 E C 2.391 178.970 176.600 -0.036 0.000 0.997 143 E CA 0.575 56.947 56.400 -0.046 0.000 0.845 143 E CB -0.074 29.593 29.700 -0.055 0.000 0.782 143 E HN 0.706 nan 8.360 nan 0.000 0.491 144 Q N 0.588 120.365 119.800 -0.039 0.000 2.331 144 Q HA -0.025 4.310 4.340 -0.008 0.000 0.203 144 Q C 1.928 177.913 176.000 -0.026 0.000 0.944 144 Q CA 0.681 56.465 55.803 -0.030 0.000 0.892 144 Q CB 0.040 28.758 28.738 -0.032 0.000 0.983 144 Q HN 0.278 nan 8.270 nan 0.000 0.482 145 I N 1.254 121.808 120.570 -0.027 0.000 2.296 145 I HA -0.026 4.139 4.170 -0.008 0.000 0.242 145 I C 2.474 178.580 176.117 -0.018 0.000 1.087 145 I CA 0.926 62.213 61.300 -0.022 0.000 1.393 145 I CB -0.702 37.285 38.000 -0.022 0.000 1.093 145 I HN 0.382 nan 8.210 nan 0.000 0.421 146 G N 0.434 109.223 108.800 -0.019 0.000 2.469 146 G HA2 -0.362 3.593 3.960 -0.008 0.000 0.220 146 G HA3 -0.362 3.593 3.960 -0.008 0.000 0.220 146 G C 1.577 176.470 174.900 -0.011 0.000 1.136 146 G CA 1.139 46.230 45.100 -0.014 0.000 0.759 146 G HN 0.307 nan 8.290 nan 0.000 0.562 147 Q N 0.024 119.816 119.800 -0.013 0.000 2.079 147 Q HA -0.038 4.297 4.340 -0.008 0.000 0.200 147 Q C 2.447 178.442 176.000 -0.009 0.000 0.974 147 Q CA 1.438 57.236 55.803 -0.010 0.000 0.840 147 Q CB -0.330 28.402 28.738 -0.011 0.000 0.898 147 Q HN 0.405 nan 8.270 nan 0.000 0.430 148 E N -0.076 120.116 120.200 -0.013 0.000 2.085 148 E HA -0.191 4.154 4.350 -0.008 0.000 0.194 148 E C 1.902 178.495 176.600 -0.011 0.000 0.994 148 E CA 1.397 57.788 56.400 -0.015 0.000 0.801 148 E CB -0.204 29.484 29.700 -0.020 0.000 0.743 148 E HN 0.495 nan 8.360 nan 0.000 0.453 149 M N -0.104 119.491 119.600 -0.008 0.000 2.108 149 M HA -0.197 4.278 4.480 -0.008 0.000 0.261 149 M C 2.446 178.749 176.300 0.004 0.000 1.066 149 M CA 1.243 56.542 55.300 -0.003 0.000 1.107 149 M CB -0.279 32.319 32.600 -0.003 0.000 1.356 149 M HN 0.097 nan 8.290 nan 0.000 0.406 150 L N -0.366 120.860 121.223 0.004 0.000 2.131 150 L HA -0.225 4.111 4.340 -0.008 0.000 0.210 150 L C 2.512 179.393 176.870 0.018 0.000 1.092 150 L CA 1.372 56.218 54.840 0.010 0.000 0.759 150 L CB -0.699 41.363 42.059 0.006 0.000 0.903 150 L HN 0.425 nan 8.230 nan 0.000 0.435 151 E N 0.612 120.820 120.200 0.014 0.000 2.072 151 E HA -0.261 4.084 4.350 -0.008 0.000 0.190 151 E C 1.886 178.510 176.600 0.041 0.000 0.982 151 E CA 1.524 57.938 56.400 0.023 0.000 0.803 151 E CB -0.034 29.668 29.700 0.003 0.000 0.755 151 E HN 0.509 nan 8.360 nan 0.000 0.453 152 N N -0.107 118.604 118.700 0.019 0.000 2.084 152 N HA -0.154 4.582 4.740 -0.008 0.000 0.190 152 N C 2.120 177.670 175.510 0.067 0.000 1.030 152 N CA 1.174 54.240 53.050 0.026 0.000 0.849 152 N CB -0.041 38.446 38.487 0.001 0.000 1.012 152 N HN 0.145 nan 8.380 nan 0.000 0.423 153 L N -0.064 121.186 121.223 0.045 0.000 2.083 153 L HA -0.112 4.223 4.340 -0.008 0.000 0.209 153 L C 2.421 179.320 176.870 0.048 0.000 1.083 153 L CA 0.788 55.653 54.840 0.040 0.000 0.752 153 L CB -0.359 41.714 42.059 0.023 0.000 0.899 153 L HN 0.214 nan 8.230 nan 0.000 0.433 154 S N -1.457 114.276 115.700 0.054 0.000 2.368 154 S HA -0.245 4.220 4.470 -0.008 0.000 0.225 154 S C 1.917 176.549 174.600 0.054 0.000 1.030 154 S CA 1.248 59.475 58.200 0.045 0.000 0.999 154 S CB -0.364 62.864 63.200 0.046 0.000 0.844 154 S HN 0.485 nan 8.310 nan 0.000 0.459 155 H N 1.524 120.593 119.070 -0.002 0.000 2.353 155 H HA -0.070 4.481 4.556 -0.008 0.000 0.300 155 H C 1.668 176.995 175.328 -0.002 0.000 1.090 155 H CA 1.877 57.924 56.048 -0.002 0.000 1.327 155 H CB -0.099 29.662 29.762 -0.002 0.000 1.383 155 H HN 0.246 nan 8.280 nan 0.000 0.508 156 D N -0.273 120.190 120.400 0.105 0.000 2.117 156 D HA -0.135 4.500 4.640 -0.008 0.000 0.198 156 D C 2.232 178.533 176.300 0.001 0.000 0.982 156 D CA 0.851 54.881 54.000 0.049 0.000 0.828 156 D CB -0.330 40.502 40.800 0.052 0.000 0.967 156 D HN 0.349 nan 8.370 nan 0.000 0.464 157 R N 1.006 121.507 120.500 0.002 0.000 2.127 157 R HA -0.178 4.157 4.340 -0.008 0.000 0.238 157 R C 1.949 178.229 176.300 -0.033 0.000 1.134 157 R CA 1.440 57.533 56.100 -0.011 0.000 0.975 157 R CB -0.006 30.292 30.300 -0.004 0.000 0.865 157 R HN 0.169 nan 8.270 nan 0.000 0.447 158 E N 0.075 120.237 120.200 -0.064 0.000 2.046 158 E HA -0.156 4.189 4.350 -0.008 0.000 0.190 158 E C 2.072 178.615 176.600 -0.094 0.000 0.982 158 E CA 1.095 57.437 56.400 -0.096 0.000 0.800 158 E CB 0.139 29.738 29.700 -0.167 0.000 0.756 158 E HN 0.335 nan 8.360 nan 0.000 0.449 159 R N 0.086 120.523 120.500 -0.105 0.000 2.096 159 R HA -0.100 4.235 4.340 -0.008 0.000 0.235 159 R C 2.393 178.671 176.300 -0.036 0.000 1.127 159 R CA 1.397 57.456 56.100 -0.069 0.000 0.968 159 R CB -0.324 29.948 30.300 -0.046 0.000 0.861 159 R HN 0.279 nan 8.270 nan 0.000 0.440 160 I N 0.731 121.286 120.570 -0.026 0.000 2.252 160 I HA -0.253 3.912 4.170 -0.008 0.000 0.245 160 I C 2.339 178.445 176.117 -0.019 0.000 1.102 160 I CA 1.101 62.392 61.300 -0.016 0.000 1.385 160 I CB -0.233 37.761 38.000 -0.010 0.000 1.064 160 I HN 0.132 nan 8.210 nan 0.000 0.414 161 Q N 0.593 120.378 119.800 -0.024 0.000 2.119 161 Q HA -0.148 4.187 4.340 -0.008 0.000 0.201 161 Q C 2.327 178.313 176.000 -0.023 0.000 0.972 161 Q CA 1.377 57.167 55.803 -0.022 0.000 0.847 161 Q CB -0.357 28.366 28.738 -0.025 0.000 0.903 161 Q HN 0.484 nan 8.270 nan 0.000 0.433 162 R N 0.236 120.717 120.500 -0.031 0.000 2.081 162 R HA -0.078 4.257 4.340 -0.008 0.000 0.235 162 R C 2.219 178.507 176.300 -0.020 0.000 1.131 162 R CA 1.286 57.369 56.100 -0.029 0.000 0.960 162 R CB -0.276 30.001 30.300 -0.038 0.000 0.856 162 R HN 0.236 nan 8.270 nan 0.000 0.436 163 A N 0.816 123.625 122.820 -0.018 0.000 1.929 163 A HA -0.125 4.191 4.320 -0.008 0.000 0.216 163 A C 2.007 179.585 177.584 -0.010 0.000 1.176 163 A CA 1.013 53.043 52.037 -0.012 0.000 0.628 163 A CB -0.267 18.727 19.000 -0.009 0.000 0.816 163 A HN 0.206 nan 8.150 nan 0.000 0.444 164 R N -0.537 119.957 120.500 -0.010 0.000 2.096 164 R HA -0.145 4.190 4.340 -0.008 0.000 0.235 164 R C 2.260 178.555 176.300 -0.009 0.000 1.127 164 R CA 1.479 57.574 56.100 -0.009 0.000 0.968 164 R CB -0.257 30.038 30.300 -0.009 0.000 0.861 164 R HN 0.797 nan 8.270 nan 0.000 0.440 165 E N 0.787 120.981 120.200 -0.011 0.000 2.047 165 E HA -0.233 4.113 4.350 -0.008 0.000 0.191 165 E C 2.030 178.625 176.600 -0.008 0.000 0.987 165 E CA 1.057 57.451 56.400 -0.010 0.000 0.799 165 E CB 0.080 29.772 29.700 -0.012 0.000 0.752 165 E HN -0.006 nan 8.360 nan 0.000 0.449 166 R N 0.460 120.955 120.500 -0.009 0.000 2.152 166 R HA -0.026 4.309 4.340 -0.008 0.000 0.232 166 R C 2.264 178.561 176.300 -0.006 0.000 1.117 166 R CA 0.707 56.803 56.100 -0.007 0.000 0.981 166 R CB -0.339 29.957 30.300 -0.007 0.000 0.870 166 R HN 0.297 nan 8.270 nan 0.000 0.451 167 L N -0.361 120.859 121.223 -0.006 0.000 2.072 167 L HA -0.074 4.261 4.340 -0.008 0.000 0.205 167 L C 2.106 178.973 176.870 -0.004 0.000 1.079 167 L CA 1.367 56.205 54.840 -0.004 0.000 0.752 167 L CB -0.197 41.860 42.059 -0.004 0.000 0.906 167 L HN 0.240 nan 8.230 nan 0.000 0.436 168 R N -0.184 120.313 120.500 -0.005 0.000 2.120 168 R HA -0.174 4.161 4.340 -0.008 0.000 0.234 168 R C 1.994 178.292 176.300 -0.004 0.000 1.123 168 R CA 1.352 57.449 56.100 -0.004 0.000 0.975 168 R CB -0.040 30.257 30.300 -0.005 0.000 0.866 168 R HN 0.496 nan 8.270 nan 0.000 0.446 169 E N -0.711 119.487 120.200 -0.004 0.000 2.152 169 E HA -0.101 4.245 4.350 -0.008 0.000 0.192 169 E C 1.694 178.292 176.600 -0.003 0.000 0.983 169 E CA 1.337 57.734 56.400 -0.004 0.000 0.818 169 E CB 0.059 29.756 29.700 -0.004 0.000 0.758 169 E HN 0.280 nan 8.360 nan 0.000 0.467 170 T N 1.340 115.892 114.554 -0.003 0.000 2.821 170 T HA -0.125 4.220 4.350 -0.008 0.000 0.267 170 T C 1.258 175.957 174.700 -0.002 0.000 1.046 170 T CA 1.206 63.305 62.100 -0.003 0.000 1.139 170 T CB -0.178 68.689 68.868 -0.002 0.000 0.871 170 T HN 0.073 nan 8.240 nan 0.000 0.454 171 D N 1.379 121.777 120.400 -0.002 0.000 2.097 171 D HA 0.014 4.649 4.640 -0.008 0.000 0.197 171 D C 2.404 178.703 176.300 -0.002 0.000 0.984 171 D CA 1.221 55.220 54.000 -0.002 0.000 0.826 171 D CB -0.511 40.287 40.800 -0.002 0.000 0.973 171 D HN 0.369 nan 8.370 nan 0.000 0.460 172 A N 1.064 123.883 122.820 -0.002 0.000 1.948 172 A HA -0.215 4.101 4.320 -0.008 0.000 0.220 172 A C 1.949 179.532 177.584 -0.002 0.000 1.177 172 A CA 1.501 53.536 52.037 -0.002 0.000 0.636 172 A CB -0.424 18.575 19.000 -0.002 0.000 0.815 172 A HN 0.153 nan 8.150 nan 0.000 0.449 173 N N -0.366 118.332 118.700 -0.002 0.000 2.354 173 N HA 0.036 4.771 4.740 -0.008 0.000 0.179 173 N C 1.546 177.055 175.510 -0.001 0.000 1.021 173 N CA 0.760 53.809 53.050 -0.002 0.000 0.887 173 N CB -0.283 38.203 38.487 -0.002 0.000 0.974 173 N HN 0.504 nan 8.380 nan 0.000 0.437 174 L N 0.150 121.372 121.223 -0.001 0.000 2.156 174 L HA 0.009 4.344 4.340 -0.008 0.000 0.208 174 L C 2.335 179.205 176.870 -0.001 0.000 1.095 174 L CA 0.866 55.705 54.840 -0.001 0.000 0.770 174 L CB -0.564 41.495 42.059 -0.001 0.000 0.914 174 L HN 0.161 nan 8.230 nan 0.000 0.439 175 G N 0.141 108.941 108.800 -0.001 0.000 2.421 175 G HA2 -0.301 3.654 3.960 -0.008 0.000 0.216 175 G HA3 -0.301 3.654 3.960 -0.008 0.000 0.216 175 G C 1.637 176.536 174.900 -0.001 0.000 1.171 175 G CA 0.836 45.935 45.100 -0.001 0.000 0.775 175 G HN 0.288 nan 8.290 nan 0.000 0.543 176 K N 0.365 120.764 120.400 -0.001 0.000 2.063 176 K HA -0.082 4.233 4.320 -0.008 0.000 0.208 176 K C 2.619 179.219 176.600 -0.001 0.000 1.048 176 K CA 1.682 57.969 56.287 -0.001 0.000 0.928 176 K CB -0.270 32.229 32.500 -0.001 0.000 0.713 176 K HN 0.262 nan 8.250 nan 0.000 0.442 177 S N 0.203 115.903 115.700 -0.001 0.000 2.383 177 S HA -0.126 4.340 4.470 -0.008 0.000 0.227 177 S C 1.953 176.552 174.600 -0.001 0.000 1.026 177 S CA 1.337 59.537 58.200 -0.001 0.000 0.981 177 S CB -0.246 62.953 63.200 -0.001 0.000 0.818 177 S HN 0.461 nan 8.310 nan 0.000 0.472 178 S N 1.539 117.239 115.700 -0.001 0.000 2.356 178 S HA -0.150 4.315 4.470 -0.008 0.000 0.223 178 S C 2.006 176.605 174.600 -0.001 0.000 1.032 178 S CA 1.470 59.670 58.200 -0.001 0.000 1.005 178 S CB -0.257 62.943 63.200 -0.001 0.000 0.867 178 S HN 0.542 nan 8.310 nan 0.000 0.449 179 R N 0.529 121.028 120.500 -0.001 0.000 2.073 179 R HA 0.001 4.336 4.340 -0.008 0.000 0.234 179 R C 2.269 178.569 176.300 -0.001 0.000 1.134 179 R CA 1.957 58.057 56.100 -0.001 0.000 0.952 179 R CB -0.570 29.730 30.300 -0.001 0.000 0.850 179 R HN 0.514 nan 8.270 nan 0.000 0.433 180 I N 0.913 121.483 120.570 -0.001 0.000 2.208 180 I HA -0.315 3.850 4.170 -0.008 0.000 0.245 180 I C 2.261 178.378 176.117 -0.001 0.000 1.097 180 I CA 1.291 62.590 61.300 -0.001 0.000 1.363 180 I CB -0.268 37.731 38.000 -0.001 0.000 1.051 180 I HN 0.290 nan 8.210 nan 0.000 0.413 181 L N -0.094 121.128 121.223 -0.001 0.000 2.093 181 L HA -0.191 4.144 4.340 -0.008 0.000 0.208 181 L C 2.647 179.516 176.870 -0.001 0.000 1.085 181 L CA 1.465 56.304 54.840 -0.001 0.000 0.755 181 L CB -0.812 41.247 42.059 -0.001 0.000 0.904 181 L HN 0.263 nan 8.230 nan 0.000 0.435 182 T N -0.320 114.234 114.554 -0.001 0.000 2.652 182 T HA -0.166 4.179 4.350 -0.008 0.000 0.267 182 T C 1.809 176.509 174.700 -0.001 0.000 1.039 182 T CA 1.507 63.606 62.100 -0.001 0.000 1.153 182 T CB -0.624 68.244 68.868 -0.001 0.000 0.863 182 T HN 0.565 nan 8.240 nan 0.000 0.428 183 G N 0.994 109.794 108.800 -0.001 0.000 2.442 183 G HA2 -0.222 3.733 3.960 -0.008 0.000 0.219 183 G HA3 -0.222 3.733 3.960 -0.008 0.000 0.219 183 G C 1.573 176.472 174.900 -0.000 0.000 1.141 183 G CA 0.801 45.901 45.100 -0.000 0.000 0.763 183 G HN 0.415 nan 8.290 nan 0.000 0.554 184 M N -0.285 119.314 119.600 -0.000 0.000 2.156 184 M HA 0.140 4.616 4.480 -0.008 0.000 0.264 184 M C 2.550 178.850 176.300 -0.000 0.000 1.067 184 M CA 0.825 56.125 55.300 -0.000 0.000 1.131 184 M CB -0.322 32.277 32.600 -0.000 0.000 1.368 184 M HN 0.129 nan 8.290 nan 0.000 0.416 185 L N -0.505 120.718 121.223 -0.000 0.000 2.127 185 L HA -0.244 4.091 4.340 -0.008 0.000 0.211 185 L C 2.662 179.532 176.870 -0.000 0.000 1.089 185 L CA 1.255 56.094 54.840 -0.000 0.000 0.757 185 L CB -0.512 41.547 42.059 -0.000 0.000 0.899 185 L HN 0.313 nan 8.230 nan 0.000 0.434 186 R N 0.237 120.737 120.500 -0.000 0.000 2.056 186 R HA -0.109 4.226 4.340 -0.008 0.000 0.227 186 R C 2.310 178.610 176.300 -0.000 0.000 1.149 186 R CA 1.214 57.313 56.100 -0.000 0.000 0.937 186 R CB -0.055 30.245 30.300 -0.000 0.000 0.835 186 R HN 0.136 nan 8.270 nan 0.000 0.430 187 R N 0.264 120.764 120.500 -0.000 0.000 2.355 187 R HA -0.050 4.285 4.340 -0.008 0.000 0.219 187 R C 1.851 178.151 176.300 -0.000 0.000 1.107 187 R CA 0.819 56.919 56.100 -0.000 0.000 1.021 187 R CB -0.162 30.138 30.300 -0.000 0.000 0.852 187 R HN 0.373 nan 8.270 nan 0.000 0.475 188 I N 0.033 120.603 120.570 -0.000 0.000 2.761 188 I HA -0.127 4.038 4.170 -0.008 0.000 0.261 188 I C 1.198 177.315 176.117 -0.000 0.000 1.198 188 I CA 0.940 62.240 61.300 -0.000 0.000 1.482 188 I CB 0.114 38.114 38.000 -0.000 0.000 1.100 188 I HN 0.109 nan 8.210 nan 0.000 0.445 189 I N 0.950 121.520 120.570 -0.000 0.000 3.858 189 I HA 0.041 4.206 4.170 -0.008 0.000 0.325 189 I C 0.005 176.121 176.117 -0.000 0.000 1.403 189 I CA -0.157 61.143 61.300 -0.000 0.000 1.169 189 I CB -0.546 37.454 38.000 -0.000 0.000 1.077 189 I HN 0.252 nan 8.210 nan 0.000 0.403 190 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 190 Q HA 0.000 4.335 4.340 -0.008 0.000 0.214 190 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 190 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 190 Q HN 0.000 nan 8.270 nan 0.000 0.481