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 1bh8_1_B DATA FIRST_RESID 113 DATA SEQUENCE FSEEQLNRYE MYRRSAFPKA AIKRLIQSIT GTSVSQNVVI AMSGISKVFV DATA SEQUENCE GEVVEEALDV CEKWGEMPPL QPKHMREAVR RLKSKGQIP 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 113 F HA 0.000 nan 4.527 nan 0.000 0.279 113 F C 0.000 175.799 175.800 -0.002 0.000 0.967 113 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 113 F CB 0.000 38.992 39.000 -0.014 0.000 1.145 114 S N -0.634 115.168 115.700 0.171 0.000 2.638 114 S HA 0.339 4.787 4.470 -0.035 0.000 0.298 114 S C 0.537 175.221 174.600 0.140 0.000 1.111 114 S CA 0.033 58.255 58.200 0.037 0.000 1.027 114 S CB 1.743 64.977 63.200 0.057 0.000 1.064 114 S HN 1.043 nan 8.310 nan 0.000 0.525 115 E N 0.506 120.727 120.200 0.035 0.000 2.267 115 E HA -0.251 4.077 4.350 -0.035 0.000 0.197 115 E C 1.564 178.237 176.600 0.121 0.000 0.998 115 E CA 1.415 57.865 56.400 0.083 0.000 0.830 115 E CB -0.073 29.642 29.700 0.026 0.000 0.751 115 E HN 0.862 nan 8.360 nan 0.000 0.491 116 E N 0.057 120.319 120.200 0.103 0.000 2.112 116 E HA -0.186 4.143 4.350 -0.035 0.000 0.190 116 E C 2.099 178.769 176.600 0.117 0.000 0.979 116 E CA 0.826 57.280 56.400 0.090 0.000 0.814 116 E CB 0.099 29.836 29.700 0.062 0.000 0.762 116 E HN 0.384 nan 8.360 nan 0.000 0.460 117 Q N 0.531 120.425 119.800 0.157 0.000 2.084 117 Q HA -0.141 4.178 4.340 -0.035 0.000 0.202 117 Q C 2.421 178.515 176.000 0.157 0.000 0.978 117 Q CA 1.137 57.025 55.803 0.142 0.000 0.844 117 Q CB -0.129 28.705 28.738 0.160 0.000 0.898 117 Q HN 0.365 nan 8.270 nan 0.000 0.426 118 L N 0.930 122.306 121.223 0.256 0.000 2.056 118 L HA -0.148 4.171 4.340 -0.035 0.000 0.207 118 L C 2.088 179.076 176.870 0.197 0.000 1.078 118 L CA 1.058 56.054 54.840 0.260 0.000 0.749 118 L CB -0.173 42.155 42.059 0.448 0.000 0.901 118 L HN 0.306 nan 8.230 nan 0.000 0.433 119 N N 0.087 118.879 118.700 0.154 0.000 2.457 119 N HA -0.176 4.542 4.740 -0.035 0.000 0.180 119 N C 1.860 177.422 175.510 0.086 0.000 1.050 119 N CA 0.591 53.701 53.050 0.101 0.000 0.906 119 N CB 0.057 38.589 38.487 0.075 0.000 0.968 119 N HN 0.370 nan 8.380 nan 0.000 0.445 120 R N -0.842 119.723 120.500 0.109 0.000 2.173 120 R HA -0.084 4.235 4.340 -0.035 0.000 0.208 120 R C 1.750 178.135 176.300 0.141 0.000 1.035 120 R CA 0.459 56.617 56.100 0.096 0.000 1.004 120 R CB -0.171 30.177 30.300 0.081 0.000 0.917 120 R HN 0.184 nan 8.270 nan 0.000 0.462 121 Y N 1.322 121.660 120.300 0.064 0.000 2.395 121 Y HA -0.039 4.497 4.550 -0.022 0.000 0.293 121 Y C 1.969 177.943 175.900 0.124 0.000 1.123 121 Y CA 1.476 59.644 58.100 0.112 0.000 1.227 121 Y CB 0.094 38.576 38.460 0.037 0.000 1.012 121 Y HN 0.081 nan 8.280 nan 0.000 0.552 122 E N 0.131 120.302 120.200 -0.048 0.000 2.107 122 E HA -0.172 4.156 4.350 -0.035 0.000 0.191 122 E C 1.969 178.477 176.600 -0.152 0.000 0.982 122 E CA 1.445 57.765 56.400 -0.133 0.000 0.809 122 E CB -0.336 29.362 29.700 -0.003 0.000 0.756 122 E HN 0.426 nan 8.360 nan 0.000 0.459 123 M N -0.598 118.961 119.600 -0.068 0.000 2.156 123 M HA -0.031 4.427 4.480 -0.035 0.000 0.264 123 M C 1.703 177.951 176.300 -0.087 0.000 1.067 123 M CA 1.118 56.381 55.300 -0.062 0.000 1.131 123 M CB -0.699 31.893 32.600 -0.012 0.000 1.368 123 M HN 0.309 nan 8.290 nan 0.000 0.416 124 Y N 0.566 120.763 120.300 -0.172 0.000 2.034 124 Y HA -0.299 4.235 4.550 -0.027 0.000 0.269 124 Y C 2.471 178.232 175.900 -0.232 0.000 1.125 124 Y CA 2.522 60.516 58.100 -0.176 0.000 1.097 124 Y CB -1.048 37.320 38.460 -0.154 0.000 0.978 124 Y HN 0.215 nan 8.280 nan 0.000 0.480 125 R N 0.233 120.187 120.500 -0.909 0.000 2.165 125 R HA -0.260 4.059 4.340 -0.035 0.000 0.254 125 R C 2.201 178.180 176.300 -0.535 0.000 1.153 125 R CA 2.644 58.215 56.100 -0.881 0.000 0.971 125 R CB -0.231 29.614 30.300 -0.758 0.000 0.878 125 R HN 0.505 nan 8.270 nan 0.000 0.449 126 R N 0.177 120.456 120.500 -0.368 0.000 2.254 126 R HA 0.079 4.398 4.340 -0.035 0.000 0.195 126 R C 0.711 176.888 176.300 -0.206 0.000 0.957 126 R CA 0.518 56.476 56.100 -0.237 0.000 1.024 126 R CB 0.284 30.486 30.300 -0.164 0.000 0.952 126 R HN 0.199 nan 8.270 nan 0.000 0.484 127 S N 1.041 116.604 115.700 -0.229 0.000 2.558 127 S HA 0.451 4.900 4.470 -0.035 0.000 0.288 127 S C 0.093 174.569 174.600 -0.207 0.000 1.318 127 S CA -0.305 57.775 58.200 -0.200 0.000 1.056 127 S CB 1.399 64.489 63.200 -0.184 0.000 0.853 127 S HN 0.330 nan 8.310 nan 0.000 0.505 128 A N 1.508 124.202 122.820 -0.211 0.000 2.583 128 A HA 0.616 4.914 4.320 -0.035 0.000 0.292 128 A C -1.107 176.367 177.584 -0.183 0.000 1.045 128 A CA -1.017 50.926 52.037 -0.156 0.000 0.672 128 A CB 0.357 19.322 19.000 -0.059 0.000 1.283 128 A HN 0.641 nan 8.150 nan 0.000 0.419 129 F N 0.845 120.787 119.950 -0.012 0.000 2.382 129 F HA 0.512 5.017 4.527 -0.036 0.000 0.331 129 F C -1.777 174.017 175.800 -0.010 0.000 1.121 129 F CA -1.434 56.563 58.000 -0.004 0.000 1.183 129 F CB 0.336 39.339 39.000 0.005 0.000 1.207 129 F HN 0.248 nan 8.300 nan 0.000 0.555 130 P HA 0.114 nan 4.420 nan 0.000 0.271 130 P C 0.186 177.539 177.300 0.089 0.000 1.226 130 P CA -0.196 62.959 63.100 0.091 0.000 0.765 130 P CB 0.694 32.437 31.700 0.070 0.000 0.835 131 K N 2.538 122.972 120.400 0.056 0.000 2.074 131 K HA -0.220 4.079 4.320 -0.035 0.000 0.209 131 K C 1.934 178.550 176.600 0.027 0.000 1.048 131 K CA 1.776 58.086 56.287 0.038 0.000 0.926 131 K CB -0.525 31.988 32.500 0.023 0.000 0.713 131 K HN 0.503 nan 8.250 nan 0.000 0.444 132 A N 1.637 124.472 122.820 0.026 0.000 1.884 132 A HA -0.244 4.055 4.320 -0.035 0.000 0.219 132 A C 2.362 179.956 177.584 0.017 0.000 1.197 132 A CA 2.372 54.420 52.037 0.018 0.000 0.637 132 A CB -0.813 18.198 19.000 0.018 0.000 0.827 132 A HN 0.396 nan 8.150 nan 0.000 0.450 133 A N -1.179 121.659 122.820 0.029 0.000 2.119 133 A HA 0.178 4.476 4.320 -0.035 0.000 0.216 133 A C 1.852 179.436 177.584 -0.000 0.000 1.152 133 A CA 1.101 53.151 52.037 0.022 0.000 0.708 133 A CB -0.296 18.731 19.000 0.044 0.000 0.805 133 A HN 0.421 nan 8.150 nan 0.000 0.460 134 I N -0.106 120.461 120.570 -0.004 0.000 2.500 134 I HA -0.104 4.045 4.170 -0.035 0.000 0.252 134 I C 2.225 178.319 176.117 -0.039 0.000 1.142 134 I CA 1.372 62.645 61.300 -0.045 0.000 1.451 134 I CB -0.979 36.992 38.000 -0.048 0.000 1.093 134 I HN 0.416 nan 8.210 nan 0.000 0.430 135 K N 1.284 121.673 120.400 -0.019 0.000 2.031 135 K HA -0.177 4.122 4.320 -0.035 0.000 0.205 135 K C 2.364 178.952 176.600 -0.019 0.000 1.049 135 K CA 1.076 57.353 56.287 -0.017 0.000 0.939 135 K CB 0.029 32.524 32.500 -0.008 0.000 0.717 135 K HN 0.058 nan 8.250 nan 0.000 0.438 136 R N 0.591 121.083 120.500 -0.014 0.000 2.096 136 R HA -0.143 4.176 4.340 -0.035 0.000 0.235 136 R C 2.320 178.608 176.300 -0.020 0.000 1.127 136 R CA 1.289 57.381 56.100 -0.013 0.000 0.968 136 R CB -0.230 30.066 30.300 -0.006 0.000 0.861 136 R HN 0.229 nan 8.270 nan 0.000 0.440 137 L N 0.794 122.000 121.223 -0.028 0.000 2.072 137 L HA -0.005 4.313 4.340 -0.035 0.000 0.205 137 L C 1.949 178.792 176.870 -0.044 0.000 1.079 137 L CA 1.517 56.334 54.840 -0.038 0.000 0.752 137 L CB -0.182 41.845 42.059 -0.054 0.000 0.906 137 L HN 0.214 nan 8.230 nan 0.000 0.436 138 I N -0.780 119.762 120.570 -0.047 0.000 2.252 138 I HA -0.269 3.880 4.170 -0.035 0.000 0.245 138 I C 2.217 178.313 176.117 -0.035 0.000 1.102 138 I CA 1.105 62.377 61.300 -0.047 0.000 1.385 138 I CB -0.335 37.636 38.000 -0.048 0.000 1.064 138 I HN 0.361 nan 8.210 nan 0.000 0.414 139 Q N 0.317 120.101 119.800 -0.027 0.000 2.488 139 Q HA -0.081 4.237 4.340 -0.035 0.000 0.211 139 Q C 1.694 177.682 176.000 -0.020 0.000 0.967 139 Q CA 1.212 57.002 55.803 -0.021 0.000 0.926 139 Q CB -0.100 28.628 28.738 -0.017 0.000 0.992 139 Q HN 0.521 nan 8.270 nan 0.000 0.506 140 S N -0.958 114.729 115.700 -0.022 0.000 2.743 140 S HA 0.199 4.648 4.470 -0.035 0.000 0.230 140 S C 1.098 175.684 174.600 -0.022 0.000 0.950 140 S CA -0.099 58.089 58.200 -0.020 0.000 0.976 140 S CB 0.030 63.218 63.200 -0.019 0.000 0.779 140 S HN 0.302 nan 8.310 nan 0.000 0.487 141 I N 0.101 120.657 120.570 -0.024 0.000 4.420 141 I HA -0.028 4.121 4.170 -0.035 0.000 0.292 141 I C 2.403 178.507 176.117 -0.023 0.000 1.153 141 I CA 0.751 62.036 61.300 -0.026 0.000 1.315 141 I CB -0.337 37.643 38.000 -0.033 0.000 1.616 141 I HN 0.397 nan 8.210 nan 0.000 0.450 142 T N -0.685 113.855 114.554 -0.024 0.000 2.788 142 T HA -0.020 4.309 4.350 -0.035 0.000 0.268 142 T C 1.741 176.431 174.700 -0.017 0.000 1.044 142 T CA 1.483 63.571 62.100 -0.021 0.000 1.139 142 T CB -0.365 68.490 68.868 -0.021 0.000 0.867 142 T HN 0.615 nan 8.240 nan 0.000 0.454 143 G N 1.060 109.851 108.800 -0.016 0.000 2.179 143 G HA2 -0.200 3.739 3.960 -0.035 0.000 0.260 143 G HA3 -0.200 3.739 3.960 -0.035 0.000 0.260 143 G C 0.358 175.251 174.900 -0.012 0.000 0.977 143 G CA 1.012 46.104 45.100 -0.013 0.000 0.641 143 G HN 1.396 nan 8.290 nan 0.000 0.533 144 T N -2.817 111.730 114.554 -0.013 0.000 2.838 144 T HA 0.736 5.065 4.350 -0.035 0.000 0.292 144 T C 0.147 174.840 174.700 -0.012 0.000 1.113 144 T CA 0.568 62.661 62.100 -0.011 0.000 1.008 144 T CB 1.656 70.518 68.868 -0.011 0.000 1.259 144 T HN 1.225 nan 8.240 nan 0.000 0.520 145 S N 0.129 115.823 115.700 -0.010 0.000 2.572 145 S HA 0.532 4.981 4.470 -0.035 0.000 0.279 145 S C 0.005 174.598 174.600 -0.011 0.000 1.341 145 S CA -0.200 57.994 58.200 -0.010 0.000 1.043 145 S CB -0.514 62.682 63.200 -0.008 0.000 0.887 145 S HN 1.429 nan 8.310 nan 0.000 0.516 146 V N 2.501 122.408 119.914 -0.012 0.000 2.789 146 V HA 0.791 4.889 4.120 -0.035 0.000 0.311 146 V C 0.169 176.256 176.094 -0.011 0.000 1.073 146 V CA -0.770 61.522 62.300 -0.013 0.000 0.921 146 V CB 1.135 32.948 31.823 -0.018 0.000 1.009 146 V HN 1.009 nan 8.190 nan 0.000 0.426 147 S N 2.177 117.871 115.700 -0.010 0.000 2.580 147 S HA 0.083 4.532 4.470 -0.035 0.000 0.266 147 S C 0.958 175.554 174.600 -0.008 0.000 1.354 147 S CA 0.711 58.906 58.200 -0.008 0.000 1.008 147 S CB 0.788 63.984 63.200 -0.007 0.000 0.898 147 S HN 1.055 nan 8.310 nan 0.000 0.555 148 Q N 0.766 120.562 119.800 -0.005 0.000 2.230 148 Q HA -0.152 4.167 4.340 -0.035 0.000 0.202 148 Q C 1.442 177.440 176.000 -0.004 0.000 0.963 148 Q CA 1.229 57.030 55.803 -0.004 0.000 0.866 148 Q CB -0.213 28.524 28.738 -0.002 0.000 0.931 148 Q HN 0.772 nan 8.270 nan 0.000 0.452 149 N N -0.015 118.682 118.700 -0.004 0.000 2.084 149 N HA -0.148 4.571 4.740 -0.035 0.000 0.190 149 N C 1.848 177.354 175.510 -0.006 0.000 1.030 149 N CA 1.503 54.551 53.050 -0.004 0.000 0.849 149 N CB -0.368 38.117 38.487 -0.004 0.000 1.012 149 N HN 0.104 nan 8.380 nan 0.000 0.423 150 V N 1.338 121.246 119.914 -0.010 0.000 2.469 150 V HA -0.162 3.936 4.120 -0.035 0.000 0.251 150 V C 2.438 178.520 176.094 -0.020 0.000 1.064 150 V CA 1.150 63.440 62.300 -0.016 0.000 1.066 150 V CB -0.408 31.404 31.823 -0.018 0.000 0.667 150 V HN 0.072 nan 8.190 nan 0.000 0.461 151 V N -0.403 119.501 119.914 -0.015 0.000 2.346 151 V HA -0.158 3.940 4.120 -0.035 0.000 0.244 151 V C 2.130 178.220 176.094 -0.007 0.000 1.037 151 V CA 1.815 64.105 62.300 -0.016 0.000 1.029 151 V CB -0.374 31.443 31.823 -0.009 0.000 0.663 151 V HN 0.406 nan 8.190 nan 0.000 0.454 152 I N 0.811 121.381 120.570 0.001 0.000 2.142 152 I HA -0.253 3.896 4.170 -0.035 0.000 0.240 152 I C 2.774 178.897 176.117 0.010 0.000 1.078 152 I CA 1.628 62.934 61.300 0.010 0.000 1.343 152 I CB -0.744 37.260 38.000 0.007 0.000 1.046 152 I HN 0.288 nan 8.210 nan 0.000 0.405 153 A N 0.638 123.459 122.820 0.002 0.000 1.873 153 A HA -0.312 3.987 4.320 -0.035 0.000 0.218 153 A C 2.312 179.893 177.584 -0.005 0.000 1.193 153 A CA 2.372 54.410 52.037 0.001 0.000 0.629 153 A CB -0.754 18.243 19.000 -0.005 0.000 0.826 153 A HN 0.434 nan 8.150 nan 0.000 0.447 154 M N 0.315 119.902 119.600 -0.023 0.000 2.346 154 M HA -0.070 4.389 4.480 -0.035 0.000 0.263 154 M C 1.817 178.081 176.300 -0.060 0.000 1.064 154 M CA 1.932 57.202 55.300 -0.051 0.000 1.083 154 M CB -0.492 32.064 32.600 -0.074 0.000 1.399 154 M HN 0.300 nan 8.290 nan 0.000 0.435 155 S N -0.480 115.212 115.700 -0.014 0.000 2.446 155 S HA 0.131 4.580 4.470 -0.035 0.000 0.225 155 S C 1.869 176.544 174.600 0.124 0.000 1.016 155 S CA 0.764 58.994 58.200 0.049 0.000 0.943 155 S CB -0.614 62.657 63.200 0.119 0.000 0.786 155 S HN 0.713 nan 8.310 nan 0.000 0.508 156 G N 2.144 110.992 108.800 0.079 0.000 2.404 156 G HA2 -0.054 3.885 3.960 -0.035 0.000 0.214 156 G HA3 -0.054 3.885 3.960 -0.035 0.000 0.214 156 G C 1.292 176.254 174.900 0.104 0.000 1.189 156 G CA 0.363 45.518 45.100 0.091 0.000 0.789 156 G HN 0.468 nan 8.290 nan 0.000 0.533 157 I N 1.336 121.944 120.570 0.065 0.000 2.248 157 I HA -0.203 3.945 4.170 -0.035 0.000 0.248 157 I C 2.894 179.074 176.117 0.104 0.000 1.107 157 I CA 1.162 62.501 61.300 0.065 0.000 1.373 157 I CB -0.136 37.871 38.000 0.012 0.000 1.055 157 I HN 0.102 nan 8.210 nan 0.000 0.418 158 S N 0.158 115.895 115.700 0.062 0.000 2.395 158 S HA -0.149 4.300 4.470 -0.035 0.000 0.225 158 S C 1.977 176.790 174.600 0.354 0.000 1.027 158 S CA 0.953 59.192 58.200 0.064 0.000 0.965 158 S CB -0.103 62.885 63.200 -0.353 0.000 0.812 158 S HN 0.369 nan 8.310 nan 0.000 0.482 159 K N 1.391 122.036 120.400 0.408 0.000 2.002 159 K HA -0.073 4.226 4.320 -0.035 0.000 0.209 159 K C 1.942 178.696 176.600 0.256 0.000 1.048 159 K CA 1.314 57.835 56.287 0.391 0.000 0.930 159 K CB -0.304 32.348 32.500 0.253 0.000 0.714 159 K HN 0.142 nan 8.250 nan 0.000 0.438 160 V N 1.403 121.443 119.914 0.210 0.000 2.282 160 V HA -0.265 3.834 4.120 -0.035 0.000 0.249 160 V C 2.140 178.328 176.094 0.157 0.000 1.057 160 V CA 2.077 64.474 62.300 0.161 0.000 1.032 160 V CB -0.708 31.197 31.823 0.137 0.000 0.645 160 V HN 0.360 nan 8.190 nan 0.000 0.447 161 F N 0.916 120.911 119.950 0.074 0.000 2.095 161 F HA -0.206 4.301 4.527 -0.034 0.000 0.298 161 F C 2.215 178.057 175.800 0.070 0.000 1.104 161 F CA 1.954 59.987 58.000 0.055 0.000 1.232 161 F CB -0.504 38.519 39.000 0.038 0.000 0.987 161 F HN -0.018 nan 8.300 nan 0.000 0.475 162 V N 0.620 120.564 119.914 0.051 0.000 2.295 162 V HA -0.240 3.859 4.120 -0.035 0.000 0.246 162 V C 2.836 178.871 176.094 -0.097 0.000 1.049 162 V CA 1.917 64.195 62.300 -0.036 0.000 1.024 162 V CB -1.803 30.120 31.823 0.166 0.000 0.648 162 V HN 0.548 nan 8.190 nan 0.000 0.447 163 G N -0.225 108.569 108.800 -0.012 0.000 2.529 163 G HA2 -0.300 3.639 3.960 -0.035 0.000 0.219 163 G HA3 -0.300 3.639 3.960 -0.035 0.000 0.219 163 G C 1.435 176.282 174.900 -0.089 0.000 1.177 163 G CA 1.155 46.240 45.100 -0.025 0.000 0.773 163 G HN 0.588 nan 8.290 nan 0.000 0.573 164 E N -0.101 120.030 120.200 -0.115 0.000 2.118 164 E HA -0.110 4.218 4.350 -0.035 0.000 0.195 164 E C 2.749 179.233 176.600 -0.192 0.000 0.992 164 E CA 1.109 57.426 56.400 -0.139 0.000 0.804 164 E CB -0.156 29.469 29.700 -0.126 0.000 0.741 164 E HN 0.377 nan 8.360 nan 0.000 0.458 165 V N 0.891 120.630 119.914 -0.292 0.000 2.283 165 V HA -0.217 3.882 4.120 -0.035 0.000 0.243 165 V C 2.422 178.415 176.094 -0.168 0.000 1.039 165 V CA 1.282 63.423 62.300 -0.265 0.000 1.016 165 V CB -0.481 31.132 31.823 -0.351 0.000 0.650 165 V HN 0.107 nan 8.190 nan 0.000 0.449 166 V N 0.190 120.020 119.914 -0.140 0.000 2.282 166 V HA -0.341 3.758 4.120 -0.035 0.000 0.249 166 V C 2.468 178.495 176.094 -0.111 0.000 1.057 166 V CA 2.367 64.605 62.300 -0.102 0.000 1.032 166 V CB -0.797 30.982 31.823 -0.073 0.000 0.645 166 V HN 0.633 nan 8.190 nan 0.000 0.447 167 E N -0.373 119.761 120.200 -0.111 0.000 2.077 167 E HA -0.286 4.043 4.350 -0.035 0.000 0.193 167 E C 2.261 178.788 176.600 -0.121 0.000 0.989 167 E CA 1.493 57.829 56.400 -0.107 0.000 0.800 167 E CB -0.133 29.510 29.700 -0.095 0.000 0.746 167 E HN 0.610 nan 8.360 nan 0.000 0.452 168 E N 0.984 121.108 120.200 -0.126 0.000 2.051 168 E HA -0.152 4.177 4.350 -0.035 0.000 0.192 168 E C 1.904 178.400 176.600 -0.175 0.000 0.991 168 E CA 1.405 57.725 56.400 -0.134 0.000 0.799 168 E CB -0.286 29.341 29.700 -0.122 0.000 0.748 168 E HN 0.222 nan 8.360 nan 0.000 0.449 169 A N 0.583 123.302 122.820 -0.169 0.000 1.917 169 A HA -0.197 4.101 4.320 -0.035 0.000 0.219 169 A C 2.352 179.771 177.584 -0.275 0.000 1.182 169 A CA 1.710 53.629 52.037 -0.196 0.000 0.633 169 A CB -0.852 18.076 19.000 -0.121 0.000 0.819 169 A HN 0.354 nan 8.150 nan 0.000 0.448 170 L N -1.035 120.062 121.223 -0.210 0.000 2.027 170 L HA -0.184 4.134 4.340 -0.035 0.000 0.206 170 L C 2.441 179.170 176.870 -0.236 0.000 1.074 170 L CA 1.790 56.502 54.840 -0.213 0.000 0.745 170 L CB -0.614 41.363 42.059 -0.137 0.000 0.898 170 L HN 0.444 nan 8.230 nan 0.000 0.433 171 D N -0.377 119.905 120.400 -0.197 0.000 2.149 171 D HA -0.159 4.459 4.640 -0.035 0.000 0.198 171 D C 2.064 178.220 176.300 -0.241 0.000 0.990 171 D CA 1.000 54.896 54.000 -0.173 0.000 0.839 171 D CB 0.209 40.931 40.800 -0.131 0.000 0.948 171 D HN 0.016 nan 8.370 nan 0.000 0.460 172 V N -0.034 119.667 119.914 -0.355 0.000 2.223 172 V HA -0.295 3.804 4.120 -0.035 0.000 0.244 172 V C 2.814 178.502 176.094 -0.678 0.000 1.045 172 V CA 1.633 63.587 62.300 -0.576 0.000 1.000 172 V CB -0.964 30.419 31.823 -0.732 0.000 0.635 172 V HN 0.525 nan 8.190 nan 0.000 0.445 173 C N 1.444 120.263 119.300 -0.800 0.000 2.326 173 C HA -0.329 4.110 4.460 -0.035 0.000 0.269 173 C C 2.963 177.786 174.990 -0.279 0.000 1.140 173 C CA 2.552 61.060 59.018 -0.850 0.000 1.798 173 C CB -1.203 26.057 27.740 -0.799 0.000 2.053 173 C HN 0.854 nan 8.230 nan 0.000 0.438 174 E N 0.179 120.260 120.200 -0.199 0.000 2.107 174 E HA -0.157 4.172 4.350 -0.035 0.000 0.191 174 E C 2.007 178.613 176.600 0.009 0.000 0.982 174 E CA 1.179 57.541 56.400 -0.064 0.000 0.809 174 E CB -0.401 29.259 29.700 -0.066 0.000 0.756 174 E HN 0.629 nan 8.360 nan 0.000 0.459 175 K N -0.170 120.230 120.400 0.000 0.000 2.211 175 K HA -0.072 4.226 4.320 -0.035 0.000 0.203 175 K C 1.025 177.782 176.600 0.263 0.000 1.050 175 K CA 0.905 57.249 56.287 0.096 0.000 0.945 175 K CB -0.059 32.487 32.500 0.077 0.000 0.732 175 K HN 0.245 nan 8.250 nan 0.000 0.451 176 W N 0.608 121.900 121.300 -0.014 0.000 3.292 176 W HA 0.108 4.749 4.660 -0.033 0.000 0.263 176 W C 1.444 177.975 176.519 0.020 0.000 1.318 176 W CA 0.702 58.057 57.345 0.017 0.000 1.663 176 W CB -0.348 29.144 29.460 0.054 0.000 1.114 176 W HN 0.412 nan 8.180 nan 0.000 0.706 177 G N -0.097 108.828 108.800 0.208 0.000 3.329 177 G HA2 -0.346 3.592 3.960 -0.035 0.000 0.220 177 G HA3 -0.346 3.592 3.960 -0.035 0.000 0.220 177 G C 0.665 175.631 174.900 0.110 0.000 1.358 177 G CA 0.222 45.395 45.100 0.123 0.000 0.856 177 G HN 0.326 nan 8.290 nan 0.000 0.551 178 E N 0.674 120.972 120.200 0.164 0.000 2.623 178 E HA 0.264 4.593 4.350 -0.035 0.000 0.275 178 E C 0.590 177.246 176.600 0.094 0.000 1.279 178 E CA 0.816 57.312 56.400 0.159 0.000 1.161 178 E CB 0.104 29.980 29.700 0.292 0.000 1.060 178 E HN 0.568 nan 8.360 nan 0.000 0.485 179 M N -0.066 119.598 119.600 0.106 0.000 2.593 179 M HA 0.364 4.823 4.480 -0.035 0.000 0.290 179 M C -2.481 173.871 176.300 0.086 0.000 1.244 179 M CA -2.079 53.258 55.300 0.062 0.000 0.857 179 M CB 2.108 34.735 32.600 0.046 0.000 1.738 179 M HN 0.220 nan 8.290 nan 0.000 0.461 180 P HA 0.246 nan 4.420 nan 0.000 0.271 180 P C -2.492 174.841 177.300 0.055 0.000 1.233 180 P CA -0.611 62.522 63.100 0.056 0.000 0.789 180 P CB -0.484 31.226 31.700 0.017 0.000 0.951 181 P HA 0.072 nan 4.420 nan 0.000 0.267 181 P C -0.571 176.792 177.300 0.105 0.000 1.200 181 P CA 0.098 63.231 63.100 0.055 0.000 0.772 181 P CB 0.213 31.935 31.700 0.036 0.000 0.855 182 L N 2.456 123.749 121.223 0.117 0.000 2.499 182 L HA 0.042 4.361 4.340 -0.035 0.000 0.273 182 L C 1.002 177.954 176.870 0.137 0.000 1.195 182 L CA 0.203 55.193 54.840 0.250 0.000 0.882 182 L CB -0.237 41.895 42.059 0.122 0.000 1.133 182 L HN 0.380 nan 8.230 nan 0.000 0.483 183 Q N 4.277 124.074 119.800 -0.005 0.000 2.205 183 Q HA 0.225 4.544 4.340 -0.035 0.000 0.249 183 Q C -1.665 174.258 176.000 -0.129 0.000 0.948 183 Q CA -1.821 53.865 55.803 -0.195 0.000 0.895 183 Q CB 0.997 29.492 28.738 -0.405 0.000 1.249 183 Q HN 0.331 nan 8.270 nan 0.000 0.458 184 P HA -0.266 nan 4.420 nan 0.000 0.218 184 P C 0.685 177.976 177.300 -0.014 0.000 1.146 184 P CA 1.609 64.696 63.100 -0.022 0.000 0.813 184 P CB 0.132 31.826 31.700 -0.009 0.000 0.778 185 K N -1.431 118.939 120.400 -0.050 0.000 2.288 185 K HA -0.130 4.169 4.320 -0.035 0.000 0.201 185 K C 1.601 178.218 176.600 0.029 0.000 1.048 185 K CA 1.252 57.561 56.287 0.037 0.000 0.956 185 K CB -0.850 31.723 32.500 0.123 0.000 0.746 185 K HN 0.294 nan 8.250 nan 0.000 0.461 186 H N -0.055 118.967 119.070 -0.080 0.000 2.403 186 H HA 0.104 4.641 4.556 -0.033 0.000 0.298 186 H C 2.064 177.292 175.328 -0.166 0.000 1.059 186 H CA 0.889 56.803 56.048 -0.225 0.000 1.363 186 H CB 0.181 29.836 29.762 -0.178 0.000 1.410 186 H HN 0.085 nan 8.280 nan 0.000 0.528 187 M N 0.447 120.071 119.600 0.041 0.000 2.132 187 M HA -0.110 4.349 4.480 -0.035 0.000 0.263 187 M C 2.061 178.360 176.300 -0.001 0.000 1.065 187 M CA 1.495 56.798 55.300 0.004 0.000 1.122 187 M CB -0.676 31.933 32.600 0.016 0.000 1.365 187 M HN 0.243 nan 8.290 nan 0.000 0.411 188 R N -0.243 120.268 120.500 0.017 0.000 2.093 188 R HA -0.107 4.211 4.340 -0.035 0.000 0.224 188 R C 2.027 178.344 176.300 0.028 0.000 1.101 188 R CA 0.912 57.031 56.100 0.031 0.000 0.979 188 R CB -0.230 30.099 30.300 0.048 0.000 0.877 188 R HN 0.218 nan 8.270 nan 0.000 0.441 189 E N 0.896 121.107 120.200 0.019 0.000 2.409 189 E HA -0.054 4.275 4.350 -0.035 0.000 0.198 189 E C 1.294 177.862 176.600 -0.054 0.000 1.024 189 E CA 1.017 57.426 56.400 0.016 0.000 0.861 189 E CB 0.115 29.813 29.700 -0.004 0.000 0.788 189 E HN 0.336 nan 8.360 nan 0.000 0.521 190 A N -0.585 122.189 122.820 -0.077 0.000 1.924 190 A HA 0.063 4.361 4.320 -0.035 0.000 0.211 190 A C 2.286 179.839 177.584 -0.052 0.000 1.198 190 A CA 0.728 52.709 52.037 -0.095 0.000 0.657 190 A CB -0.337 18.591 19.000 -0.120 0.000 0.852 190 A HN 0.149 nan 8.150 nan 0.000 0.454 191 V N 0.634 120.533 119.914 -0.025 0.000 2.332 191 V HA -0.298 3.801 4.120 -0.035 0.000 0.248 191 V C 2.625 178.731 176.094 0.021 0.000 1.055 191 V CA 2.312 64.615 62.300 0.006 0.000 1.038 191 V CB -0.892 30.954 31.823 0.039 0.000 0.651 191 V HN 0.495 nan 8.190 nan 0.000 0.450 192 R N -0.160 120.354 120.500 0.023 0.000 2.070 192 R HA -0.129 4.190 4.340 -0.035 0.000 0.233 192 R C 2.578 178.892 176.300 0.023 0.000 1.137 192 R CA 1.668 57.786 56.100 0.031 0.000 0.945 192 R CB -0.379 29.947 30.300 0.044 0.000 0.845 192 R HN 0.488 nan 8.270 nan 0.000 0.430 193 R N 0.563 121.069 120.500 0.010 0.000 2.105 193 R HA -0.114 4.204 4.340 -0.035 0.000 0.239 193 R C 2.269 178.569 176.300 0.001 0.000 1.135 193 R CA 1.159 57.261 56.100 0.004 0.000 0.967 193 R CB -0.408 29.884 30.300 -0.014 0.000 0.861 193 R HN 0.238 nan 8.270 nan 0.000 0.442 194 L N 0.601 121.821 121.223 -0.004 0.000 2.376 194 L HA -0.118 4.201 4.340 -0.035 0.000 0.219 194 L C 2.069 178.955 176.870 0.026 0.000 1.133 194 L CA 1.163 56.004 54.840 0.003 0.000 0.816 194 L CB -0.112 41.941 42.059 -0.011 0.000 0.933 194 L HN 0.164 nan 8.230 nan 0.000 0.449 195 K N -0.994 119.424 120.400 0.031 0.000 2.166 195 K HA 0.033 4.331 4.320 -0.035 0.000 0.201 195 K C 2.259 178.875 176.600 0.027 0.000 1.052 195 K CA 0.774 57.083 56.287 0.037 0.000 0.969 195 K CB 0.143 32.667 32.500 0.041 0.000 0.761 195 K HN 0.072 nan 8.250 nan 0.000 0.459 196 S N 1.601 117.316 115.700 0.024 0.000 2.402 196 S HA -0.074 4.375 4.470 -0.035 0.000 0.229 196 S C 1.511 176.122 174.600 0.017 0.000 1.021 196 S CA 1.235 59.447 58.200 0.021 0.000 0.974 196 S CB -0.024 63.189 63.200 0.022 0.000 0.800 196 S HN 0.252 nan 8.310 nan 0.000 0.484 197 K N 0.816 121.225 120.400 0.014 0.000 2.459 197 K HA 0.161 4.459 4.320 -0.035 0.000 0.193 197 K C 0.808 177.417 176.600 0.015 0.000 1.030 197 K CA 0.316 56.609 56.287 0.011 0.000 1.026 197 K CB -0.091 32.412 32.500 0.005 0.000 0.809 197 K HN 0.370 nan 8.250 nan 0.000 0.504 198 G N 2.611 111.423 108.800 0.020 0.000 2.342 198 G HA2 -0.271 3.667 3.960 -0.035 0.000 0.267 198 G HA3 -0.271 3.667 3.960 -0.035 0.000 0.267 198 G C -0.003 174.913 174.900 0.026 0.000 0.922 198 G CA 0.254 45.368 45.100 0.024 0.000 1.342 198 G HN 0.470 nan 8.290 nan 0.000 0.430 199 Q N -0.506 119.316 119.800 0.036 0.000 2.046 199 Q HA 0.267 4.585 4.340 -0.035 0.000 0.226 199 Q C 1.045 177.090 176.000 0.074 0.000 0.755 199 Q CA 0.566 56.394 55.803 0.041 0.000 0.924 199 Q CB 1.110 29.863 28.738 0.025 0.000 1.188 199 Q HN 0.983 nan 8.270 nan 0.000 0.450 200 I N -1.322 119.303 120.570 0.092 0.000 2.686 200 I HA 0.632 4.781 4.170 -0.035 0.000 0.295 200 I C -2.384 173.795 176.117 0.103 0.000 1.114 200 I CA -2.347 59.048 61.300 0.159 0.000 1.038 200 I CB 1.453 39.618 38.000 0.275 0.000 1.238 200 I HN -0.197 nan 8.210 nan 0.000 0.420 201 P HA 0.000 nan 4.420 nan 0.000 0.216 201 P CA 0.000 63.114 63.100 0.022 0.000 0.800 201 P CB 0.000 31.684 31.700 -0.027 0.000 0.726