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 3o79_1_B DATA FIRST_RESID 126 DATA SEQUENCE GGYMLGSAMS RPLIHFGNDY EDRYYRENMY RYPNQVYYRP VDQYSNQNSF DATA SEQUENCE VHDcVNITVK QHTVTTTTKG ENFTETDIKI MERVVEQMcI TQYQQESQAA DATA SEQUENCE YQRAA 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 126 G HA2 0.000 nan 3.960 nan 0.000 0.244 126 G HA3 0.000 3.972 3.960 0.019 0.000 0.244 126 G C 0.000 175.024 174.900 0.206 0.000 0.946 126 G CA 0.000 45.300 45.100 0.334 0.000 0.502 127 G N -0.405 108.464 108.800 0.116 0.000 3.157 127 G HA2 0.284 4.256 3.960 0.019 0.000 0.232 127 G HA3 0.284 4.256 3.960 0.019 0.000 0.232 127 G C -0.030 174.839 174.900 -0.052 0.000 0.989 127 G CA 0.446 45.569 45.100 0.038 0.000 1.826 127 G HN 0.403 nan 8.290 nan 0.000 0.580 128 Y N -0.234 120.074 120.300 0.013 0.000 2.300 128 Y HA 0.404 4.967 4.550 0.022 0.000 0.328 128 Y C 0.988 176.853 175.900 -0.059 0.000 1.270 128 Y CA -0.797 57.302 58.100 -0.002 0.000 1.352 128 Y CB 0.908 39.405 38.460 0.061 0.000 1.286 128 Y HN 0.048 nan 8.280 nan 0.000 0.536 129 M N 2.917 122.434 119.600 -0.138 0.000 2.314 129 M HA 0.248 4.740 4.480 0.019 0.000 0.342 129 M C -1.027 175.098 176.300 -0.292 0.000 1.171 129 M CA -0.850 54.253 55.300 -0.328 0.000 1.098 129 M CB 1.121 33.217 32.600 -0.841 0.000 1.559 129 M HN 0.455 nan 8.290 nan 0.000 0.459 130 L N 1.897 123.007 121.223 -0.189 0.000 2.298 130 L HA 0.658 5.010 4.340 0.019 0.000 0.284 130 L C 0.191 177.011 176.870 -0.083 0.000 1.013 130 L CA -0.037 54.632 54.840 -0.284 0.000 0.824 130 L CB 1.061 42.923 42.059 -0.329 0.000 1.221 130 L HN 0.784 nan 8.230 nan 0.000 0.418 131 G N 2.915 111.771 108.800 0.093 0.000 2.606 131 G HA2 0.344 4.316 3.960 0.019 0.000 0.252 131 G HA3 0.344 4.316 3.960 0.019 0.000 0.252 131 G C -0.336 174.591 174.900 0.045 0.000 1.206 131 G CA -0.482 44.731 45.100 0.189 0.000 0.861 131 G HN 0.699 nan 8.290 nan 0.000 0.561 132 S N -0.391 115.340 115.700 0.053 0.000 2.579 132 S HA 0.424 4.906 4.470 0.019 0.000 0.275 132 S C 0.928 175.536 174.600 0.013 0.000 1.345 132 S CA -0.017 58.196 58.200 0.022 0.000 1.031 132 S CB 1.038 64.253 63.200 0.025 0.000 0.892 132 S HN 1.024 nan 8.310 nan 0.000 0.529 133 A N 3.143 125.966 122.820 0.005 0.000 2.498 133 A HA 0.464 4.796 4.320 0.019 0.000 0.239 133 A C 0.158 177.750 177.584 0.014 0.000 1.068 133 A CA -0.064 51.977 52.037 0.007 0.000 0.766 133 A CB -0.329 18.673 19.000 0.003 0.000 1.003 133 A HN 0.854 nan 8.150 nan 0.000 0.497 134 M N 1.216 120.828 119.600 0.021 0.000 2.631 134 M HA 0.625 5.117 4.480 0.019 0.000 0.288 134 M C -0.163 176.159 176.300 0.038 0.000 1.260 134 M CA -0.502 54.813 55.300 0.025 0.000 0.842 134 M CB 1.967 34.580 32.600 0.022 0.000 1.743 134 M HN 0.711 nan 8.290 nan 0.000 0.461 135 S N 1.002 116.726 115.700 0.040 0.000 2.537 135 S HA 0.296 4.778 4.470 0.019 0.000 0.286 135 S C -0.084 174.562 174.600 0.076 0.000 1.299 135 S CA -0.574 57.661 58.200 0.058 0.000 1.067 135 S CB 0.148 63.377 63.200 0.049 0.000 0.864 135 S HN 0.777 nan 8.310 nan 0.000 0.494 136 R N 3.365 123.933 120.500 0.113 0.000 2.538 136 R HA 0.161 4.512 4.340 0.019 0.000 0.282 136 R C -2.011 174.382 176.300 0.155 0.000 1.009 136 R CA -1.003 55.193 56.100 0.161 0.000 1.063 136 R CB -0.226 30.217 30.300 0.239 0.000 0.945 136 R HN 0.571 nan 8.270 nan 0.000 0.414 137 P HA -0.020 nan 4.420 nan 0.000 0.271 137 P C -0.455 176.908 177.300 0.106 0.000 1.216 137 P CA 0.128 63.267 63.100 0.066 0.000 0.771 137 P CB 0.602 32.297 31.700 -0.008 0.000 0.864 138 L N 4.127 125.366 121.223 0.027 0.000 2.384 138 L HA 0.165 4.517 4.340 0.019 0.000 0.258 138 L C 0.725 177.428 176.870 -0.278 0.000 1.266 138 L CA -0.614 54.201 54.840 -0.041 0.000 1.162 138 L CB -0.582 41.439 42.059 -0.064 0.000 1.375 138 L HN 0.205 nan 8.230 nan 0.000 0.420 139 I N 1.420 121.843 120.570 -0.246 0.000 2.588 139 I HA 0.017 4.199 4.170 0.019 0.000 0.283 139 I C 0.730 176.515 176.117 -0.552 0.000 1.119 139 I CA 0.063 61.080 61.300 -0.472 0.000 1.419 139 I CB 0.314 37.819 38.000 -0.825 0.000 1.394 139 I HN 0.361 nan 8.210 nan 0.000 0.562 140 H N 6.576 125.517 119.070 -0.215 0.000 2.661 140 H HA 0.302 4.870 4.556 0.020 0.000 0.290 140 H C -0.598 174.632 175.328 -0.163 0.000 1.082 140 H CA -0.445 55.552 56.048 -0.085 0.000 1.234 140 H CB 0.471 30.211 29.762 -0.037 0.000 1.387 140 H HN 0.261 nan 8.280 nan 0.000 0.476 141 F N 0.620 120.593 119.950 0.038 0.000 2.412 141 F HA 0.135 4.675 4.527 0.021 0.000 0.348 141 F C 1.832 177.653 175.800 0.035 0.000 1.102 141 F CA -0.013 57.987 58.000 -0.001 0.000 1.196 141 F CB 1.187 40.166 39.000 -0.035 0.000 1.144 141 F HN 0.604 nan 8.300 nan 0.000 0.541 142 G N 2.095 111.003 108.800 0.180 0.000 2.418 142 G HA2 -0.249 3.722 3.960 0.019 0.000 0.217 142 G HA3 -0.249 3.722 3.960 0.019 0.000 0.217 142 G C 0.743 175.719 174.900 0.127 0.000 1.158 142 G CA 0.122 45.294 45.100 0.120 0.000 0.771 142 G HN 0.558 nan 8.290 nan 0.000 0.545 143 N N 1.043 119.830 118.700 0.144 0.000 2.416 143 N HA 0.019 4.771 4.740 0.019 0.000 0.265 143 N C 0.202 175.783 175.510 0.119 0.000 1.195 143 N CA -0.167 52.949 53.050 0.110 0.000 0.943 143 N CB 0.897 39.432 38.487 0.081 0.000 1.115 143 N HN -0.014 nan 8.380 nan 0.000 0.481 144 D N 2.490 122.962 120.400 0.120 0.000 2.104 144 D HA -0.223 4.429 4.640 0.019 0.000 0.194 144 D C 1.284 177.664 176.300 0.133 0.000 0.994 144 D CA 1.382 55.457 54.000 0.125 0.000 0.830 144 D CB -0.305 40.563 40.800 0.114 0.000 0.959 144 D HN 0.688 nan 8.370 nan 0.000 0.452 145 Y N 1.722 122.039 120.300 0.027 0.000 2.274 145 Y HA -0.137 4.422 4.550 0.015 0.000 0.290 145 Y C 1.949 177.850 175.900 0.002 0.000 1.145 145 Y CA 1.386 59.502 58.100 0.027 0.000 1.203 145 Y CB -0.095 38.370 38.460 0.008 0.000 0.984 145 Y HN 0.015 nan 8.280 nan 0.000 0.533 146 E N -0.326 119.763 120.200 -0.185 0.000 2.077 146 E HA -0.240 4.122 4.350 0.019 0.000 0.193 146 E C 1.796 178.154 176.600 -0.403 0.000 0.989 146 E CA 1.335 57.468 56.400 -0.445 0.000 0.800 146 E CB -0.262 29.115 29.700 -0.538 0.000 0.746 146 E HN 0.568 nan 8.360 nan 0.000 0.452 147 D N 0.761 121.102 120.400 -0.098 0.000 2.106 147 D HA -0.233 4.419 4.640 0.019 0.000 0.191 147 D C 2.071 178.414 176.300 0.073 0.000 0.997 147 D CA 1.566 55.641 54.000 0.125 0.000 0.834 147 D CB 0.010 40.932 40.800 0.203 0.000 0.956 147 D HN -0.017 nan 8.370 nan 0.000 0.448 148 R N -1.390 119.112 120.500 0.003 0.000 2.081 148 R HA -0.211 4.141 4.340 0.019 0.000 0.235 148 R C 2.290 178.556 176.300 -0.056 0.000 1.131 148 R CA 1.295 57.385 56.100 -0.016 0.000 0.960 148 R CB -0.639 29.662 30.300 0.002 0.000 0.856 148 R HN 0.377 nan 8.270 nan 0.000 0.436 149 Y N -0.150 119.963 120.300 -0.312 0.000 2.200 149 Y HA -0.274 4.287 4.550 0.019 0.000 0.290 149 Y C 2.106 177.972 175.900 -0.057 0.000 1.137 149 Y CA 1.885 59.820 58.100 -0.275 0.000 1.163 149 Y CB -0.292 37.878 38.460 -0.482 0.000 0.988 149 Y HN 0.185 nan 8.280 nan 0.000 0.518 150 Y N 1.063 121.368 120.300 0.008 0.000 2.145 150 Y HA -0.244 4.317 4.550 0.018 0.000 0.286 150 Y C 2.352 178.292 175.900 0.067 0.000 1.145 150 Y CA 1.877 60.018 58.100 0.068 0.000 1.148 150 Y CB -0.608 37.855 38.460 0.005 0.000 0.981 150 Y HN -0.002 nan 8.280 nan 0.000 0.507 151 R N -0.172 120.260 120.500 -0.113 0.000 2.083 151 R HA -0.207 4.145 4.340 0.019 0.000 0.237 151 R C 2.223 178.374 176.300 -0.248 0.000 1.137 151 R CA 1.763 57.713 56.100 -0.249 0.000 0.951 151 R CB -0.409 29.823 30.300 -0.114 0.000 0.851 151 R HN 0.318 nan 8.270 nan 0.000 0.434 152 E N 0.558 120.645 120.200 -0.189 0.000 2.150 152 E HA -0.106 4.256 4.350 0.019 0.000 0.193 152 E C 0.577 177.025 176.600 -0.254 0.000 0.985 152 E CA 1.125 57.396 56.400 -0.215 0.000 0.814 152 E CB 0.200 29.774 29.700 -0.209 0.000 0.752 152 E HN 0.235 nan 8.360 nan 0.000 0.466 153 N N -0.261 118.304 118.700 -0.224 0.000 2.282 153 N HA 0.068 4.820 4.740 0.019 0.000 0.240 153 N C 0.835 176.246 175.510 -0.165 0.000 1.182 153 N CA -0.047 52.882 53.050 -0.202 0.000 0.874 153 N CB 0.234 38.590 38.487 -0.220 0.000 1.126 153 N HN 0.243 nan 8.380 nan 0.000 0.516 154 M N -0.108 119.366 119.600 -0.210 0.000 2.108 154 M HA -0.214 4.278 4.480 0.019 0.000 0.257 154 M C 1.082 177.402 176.300 0.034 0.000 1.071 154 M CA 1.872 57.084 55.300 -0.146 0.000 1.093 154 M CB -0.157 32.158 32.600 -0.475 0.000 1.345 154 M HN 0.208 nan 8.290 nan 0.000 0.403 155 Y N -0.913 119.335 120.300 -0.087 0.000 2.616 155 Y HA -0.071 4.490 4.550 0.018 0.000 0.296 155 Y C 2.153 178.003 175.900 -0.083 0.000 1.154 155 Y CA -0.019 58.049 58.100 -0.054 0.000 1.325 155 Y CB -0.169 38.264 38.460 -0.045 0.000 1.007 155 Y HN 0.265 nan 8.280 nan 0.000 0.542 156 R N -0.555 119.857 120.500 -0.146 0.000 2.235 156 R HA -0.063 4.289 4.340 0.019 0.000 0.213 156 R C -0.528 175.728 176.300 -0.073 0.000 1.059 156 R CA 0.532 56.519 56.100 -0.187 0.000 0.997 156 R CB -0.053 29.983 30.300 -0.439 0.000 0.884 156 R HN 0.203 nan 8.270 nan 0.000 0.462 157 Y N 0.645 121.121 120.300 0.294 0.000 2.376 157 Y HA 0.312 4.871 4.550 0.014 0.000 0.325 157 Y C -1.958 173.914 175.900 -0.047 0.000 1.199 157 Y CA -3.883 54.290 58.100 0.122 0.000 1.206 157 Y CB -0.162 38.386 38.460 0.147 0.000 1.229 157 Y HN -0.149 nan 8.280 nan 0.000 0.480 158 P HA 0.041 nan 4.420 nan 0.000 0.268 158 P C -0.228 177.073 177.300 0.002 0.000 1.208 158 P CA -0.002 62.957 63.100 -0.235 0.000 0.777 158 P CB 0.449 31.978 31.700 -0.284 0.000 0.875 159 N N -0.072 118.640 118.700 0.019 0.000 2.235 159 N HA 0.086 4.837 4.740 0.019 0.000 0.231 159 N C -0.333 175.188 175.510 0.018 0.000 1.177 159 N CA -0.481 52.595 53.050 0.042 0.000 0.874 159 N CB 0.375 38.896 38.487 0.056 0.000 1.097 159 N HN 0.374 nan 8.380 nan 0.000 0.518 160 Q N 0.835 120.634 119.800 -0.003 0.000 2.418 160 Q HA 0.424 4.776 4.340 0.019 0.000 0.282 160 Q C -1.398 174.588 176.000 -0.022 0.000 1.044 160 Q CA -1.146 54.644 55.803 -0.023 0.000 0.813 160 Q CB 3.266 31.962 28.738 -0.071 0.000 1.428 160 Q HN 0.163 nan 8.270 nan 0.000 0.402 161 V N -1.836 118.083 119.914 0.009 0.000 2.769 161 V HA 0.634 4.765 4.120 0.019 0.000 0.312 161 V C -1.358 174.803 176.094 0.112 0.000 1.061 161 V CA -0.727 61.627 62.300 0.091 0.000 0.931 161 V CB 1.098 33.000 31.823 0.132 0.000 1.010 161 V HN 0.675 nan 8.190 nan 0.000 0.433 162 Y N 3.858 124.274 120.300 0.193 0.000 2.352 162 Y HA 0.801 5.363 4.550 0.021 0.000 0.326 162 Y C -0.039 176.051 175.900 0.316 0.000 1.166 162 Y CA 0.018 58.225 58.100 0.179 0.000 1.182 162 Y CB 1.680 40.153 38.460 0.022 0.000 1.216 162 Y HN 0.909 nan 8.280 nan 0.000 0.474 163 Y N -1.504 119.015 120.300 0.365 0.000 2.662 163 Y HA 0.617 5.178 4.550 0.018 0.000 0.334 163 Y C -1.244 174.817 175.900 0.269 0.000 1.185 163 Y CA -2.108 56.128 58.100 0.227 0.000 1.074 163 Y CB 0.893 39.373 38.460 0.034 0.000 1.330 163 Y HN 0.452 nan 8.280 nan 0.000 0.458 164 R N 1.451 122.107 120.500 0.260 0.000 2.560 164 R HA 0.447 4.799 4.340 0.019 0.000 0.270 164 R C -2.648 173.945 176.300 0.488 0.000 1.074 164 R CA -1.740 54.443 56.100 0.137 0.000 1.140 164 R CB 0.518 30.865 30.300 0.077 0.000 1.073 164 R HN 0.404 nan 8.270 nan 0.000 0.527 165 P HA -0.117 nan 4.420 nan 0.000 0.262 165 P C 1.020 178.632 177.300 0.519 0.000 1.182 165 P CA 0.217 63.537 63.100 0.367 0.000 0.761 165 P CB 0.529 32.328 31.700 0.165 0.000 0.795 166 V N 1.101 121.306 119.914 0.486 0.000 2.688 166 V HA -0.242 3.890 4.120 0.019 0.000 0.256 166 V C 1.379 177.684 176.094 0.351 0.000 1.084 166 V CA 2.229 64.770 62.300 0.402 0.000 1.103 166 V CB -1.332 30.441 31.823 -0.084 0.000 0.688 166 V HN 0.504 nan 8.190 nan 0.000 0.480 167 D N 0.025 120.557 120.400 0.220 0.000 2.363 167 D HA -0.147 4.504 4.640 0.019 0.000 0.220 167 D C 1.845 178.215 176.300 0.115 0.000 0.994 167 D CA 0.816 54.901 54.000 0.143 0.000 0.890 167 D CB -0.498 40.352 40.800 0.082 0.000 0.906 167 D HN 0.632 nan 8.370 nan 0.000 0.530 168 Q N -1.024 118.844 119.800 0.112 0.000 2.444 168 Q HA 0.066 4.418 4.340 0.019 0.000 0.206 168 Q C -0.480 175.289 176.000 -0.384 0.000 0.948 168 Q CA 0.327 56.042 55.803 -0.147 0.000 0.946 168 Q CB 0.159 28.748 28.738 -0.248 0.000 1.027 168 Q HN 0.388 nan 8.270 nan 0.000 0.513 169 Y N -1.020 119.392 120.300 0.187 0.000 2.446 169 Y HA 0.138 4.699 4.550 0.019 0.000 0.345 169 Y C 0.927 176.919 175.900 0.153 0.000 0.984 169 Y CA -0.836 57.371 58.100 0.179 0.000 1.058 169 Y CB 1.795 40.415 38.460 0.266 0.000 1.220 169 Y HN -0.071 nan 8.280 nan 0.000 0.455 170 S N -0.003 115.844 115.700 0.246 0.000 2.524 170 S HA 0.140 4.621 4.470 0.019 0.000 0.216 170 S C -0.076 174.617 174.600 0.157 0.000 0.987 170 S CA 0.250 58.549 58.200 0.164 0.000 0.909 170 S CB -0.609 62.649 63.200 0.096 0.000 0.781 170 S HN 0.811 nan 8.310 nan 0.000 0.521 171 N N -0.621 118.171 118.700 0.153 0.000 2.708 171 N HA 0.238 4.989 4.740 0.019 0.000 0.257 171 N C 0.134 175.532 175.510 -0.188 0.000 1.373 171 N CA -0.920 52.155 53.050 0.043 0.000 0.843 171 N CB 0.815 39.314 38.487 0.019 0.000 1.503 171 N HN -0.074 nan 8.380 nan 0.000 0.504 172 Q N 0.084 119.663 119.800 -0.367 0.000 2.096 172 Q HA -0.180 4.172 4.340 0.019 0.000 0.204 172 Q C 0.498 176.251 176.000 -0.411 0.000 0.982 172 Q CA 1.919 57.247 55.803 -0.791 0.000 0.850 172 Q CB -0.191 28.304 28.738 -0.405 0.000 0.901 172 Q HN 0.632 nan 8.270 nan 0.000 0.422 173 N N 0.280 118.865 118.700 -0.192 0.000 2.084 173 N HA -0.151 4.601 4.740 0.019 0.000 0.190 173 N C 1.960 177.431 175.510 -0.064 0.000 1.030 173 N CA 1.806 54.798 53.050 -0.096 0.000 0.849 173 N CB -0.486 37.970 38.487 -0.053 0.000 1.012 173 N HN 0.403 nan 8.380 nan 0.000 0.423 174 S N 0.052 115.727 115.700 -0.042 0.000 2.383 174 S HA -0.107 4.375 4.470 0.019 0.000 0.227 174 S C 2.003 176.534 174.600 -0.115 0.000 1.026 174 S CA 0.468 58.694 58.200 0.044 0.000 0.981 174 S CB -0.859 62.451 63.200 0.184 0.000 0.818 174 S HN 0.378 nan 8.310 nan 0.000 0.472 175 F N 2.672 122.225 119.950 -0.661 0.000 2.102 175 F HA -0.073 4.467 4.527 0.022 0.000 0.298 175 F C 2.178 177.685 175.800 -0.489 0.000 1.105 175 F CA 1.553 58.890 58.000 -1.105 0.000 1.239 175 F CB -0.400 37.986 39.000 -1.023 0.000 0.991 175 F HN 0.069 nan 8.300 nan 0.000 0.474 176 V N 0.189 120.029 119.914 -0.123 0.000 2.427 176 V HA -0.323 3.808 4.120 0.019 0.000 0.248 176 V C 2.307 178.330 176.094 -0.118 0.000 1.051 176 V CA 2.284 64.534 62.300 -0.084 0.000 1.048 176 V CB -1.144 30.669 31.823 -0.017 0.000 0.666 176 V HN 0.573 nan 8.190 nan 0.000 0.456 177 H N 0.738 119.725 119.070 -0.139 0.000 2.289 177 H HA -0.214 4.354 4.556 0.020 0.000 0.296 177 H C 2.028 177.305 175.328 -0.086 0.000 1.091 177 H CA 2.455 58.453 56.048 -0.083 0.000 1.274 177 H CB -0.137 29.601 29.762 -0.041 0.000 1.364 177 H HN 0.393 nan 8.280 nan 0.000 0.490 178 D N -0.495 119.828 120.400 -0.129 0.000 2.097 178 D HA -0.169 4.482 4.640 0.019 0.000 0.197 178 D C 2.524 178.726 176.300 -0.163 0.000 0.984 178 D CA 1.265 55.197 54.000 -0.112 0.000 0.826 178 D CB -1.061 39.787 40.800 0.079 0.000 0.973 178 D HN 0.474 nan 8.370 nan 0.000 0.460 179 c N 0.444 118.859 118.600 -0.309 0.000 2.413 179 c HA -0.113 4.469 4.570 0.019 0.000 0.276 179 c C 2.780 176.802 174.090 -0.113 0.000 1.248 179 c CA 0.649 56.834 56.329 -0.242 0.000 1.742 179 c CB -0.909 41.317 42.510 -0.473 0.000 2.017 179 c HN 0.102 nan 8.230 nan 0.000 0.481 180 V N 1.964 121.792 119.914 -0.144 0.000 2.295 180 V HA -0.172 3.960 4.120 0.019 0.000 0.246 180 V C 2.410 178.433 176.094 -0.118 0.000 1.049 180 V CA 2.423 64.657 62.300 -0.110 0.000 1.024 180 V CB -0.857 30.896 31.823 -0.116 0.000 0.648 180 V HN 0.555 nan 8.190 nan 0.000 0.447 181 N N -0.038 118.548 118.700 -0.190 0.000 2.069 181 N HA -0.149 4.602 4.740 0.019 0.000 0.191 181 N C 1.673 177.113 175.510 -0.117 0.000 1.031 181 N CA 1.630 54.579 53.050 -0.169 0.000 0.852 181 N CB -0.449 37.893 38.487 -0.242 0.000 1.018 181 N HN 0.447 nan 8.380 nan 0.000 0.423 182 I N 0.883 121.386 120.570 -0.112 0.000 2.353 182 I HA -0.143 4.039 4.170 0.019 0.000 0.248 182 I C 1.751 177.798 176.117 -0.117 0.000 1.119 182 I CA 1.339 62.537 61.300 -0.171 0.000 1.417 182 I CB -0.545 37.289 38.000 -0.277 0.000 1.078 182 I HN 0.043 nan 8.210 nan 0.000 0.421 183 T N -0.426 114.129 114.554 0.002 0.000 2.812 183 T HA -0.081 4.281 4.350 0.019 0.000 0.264 183 T C 1.996 176.744 174.700 0.080 0.000 1.042 183 T CA 1.624 63.794 62.100 0.116 0.000 1.140 183 T CB -0.280 68.668 68.868 0.133 0.000 0.870 183 T HN 0.163 nan 8.240 nan 0.000 0.445 184 V N 1.761 121.689 119.914 0.024 0.000 2.427 184 V HA -0.128 4.003 4.120 0.019 0.000 0.248 184 V C 2.521 178.646 176.094 0.052 0.000 1.051 184 V CA 1.422 63.745 62.300 0.039 0.000 1.048 184 V CB -0.545 31.269 31.823 -0.014 0.000 0.666 184 V HN 0.432 nan 8.190 nan 0.000 0.456 185 K N 0.002 120.395 120.400 -0.011 0.000 2.020 185 K HA -0.291 4.041 4.320 0.019 0.000 0.212 185 K C 2.353 178.943 176.600 -0.018 0.000 1.050 185 K CA 2.050 58.319 56.287 -0.030 0.000 0.929 185 K CB -0.285 32.162 32.500 -0.088 0.000 0.714 185 K HN 0.392 nan 8.250 nan 0.000 0.443 186 Q N 0.115 119.875 119.800 -0.066 0.000 2.084 186 Q HA -0.218 4.133 4.340 0.019 0.000 0.202 186 Q C 1.962 178.015 176.000 0.089 0.000 0.978 186 Q CA 1.880 57.630 55.803 -0.089 0.000 0.844 186 Q CB -0.281 28.261 28.738 -0.327 0.000 0.898 186 Q HN 0.509 nan 8.270 nan 0.000 0.426 187 H N -0.224 118.892 119.070 0.077 0.000 2.389 187 H HA -0.006 4.562 4.556 0.020 0.000 0.299 187 H C 1.746 177.224 175.328 0.250 0.000 1.081 187 H CA 2.239 58.388 56.048 0.169 0.000 1.345 187 H CB 0.017 29.886 29.762 0.178 0.000 1.393 187 H HN 0.217 nan 8.280 nan 0.000 0.520 188 T N -0.587 114.123 114.554 0.261 0.000 2.777 188 T HA -0.110 4.251 4.350 0.019 0.000 0.266 188 T C 2.248 177.004 174.700 0.094 0.000 1.040 188 T CA 1.287 63.542 62.100 0.258 0.000 1.141 188 T CB -0.464 68.534 68.868 0.216 0.000 0.868 188 T HN 0.107 nan 8.240 nan 0.000 0.444 189 V N 1.506 121.448 119.914 0.046 0.000 2.307 189 V HA -0.178 3.954 4.120 0.019 0.000 0.245 189 V C 2.824 178.904 176.094 -0.023 0.000 1.045 189 V CA 1.933 64.232 62.300 -0.001 0.000 1.024 189 V CB -1.076 30.733 31.823 -0.023 0.000 0.651 189 V HN 0.503 nan 8.190 nan 0.000 0.449 190 T N -0.419 114.123 114.554 -0.020 0.000 2.720 190 T HA -0.216 4.145 4.350 0.019 0.000 0.268 190 T C 1.941 176.586 174.700 -0.090 0.000 1.037 190 T CA 2.233 64.309 62.100 -0.039 0.000 1.144 190 T CB -0.336 68.530 68.868 -0.003 0.000 0.864 190 T HN 0.557 nan 8.240 nan 0.000 0.444 191 T N 0.867 115.333 114.554 -0.146 0.000 2.737 191 T HA -0.099 4.263 4.350 0.019 0.000 0.265 191 T C 2.268 176.852 174.700 -0.194 0.000 1.038 191 T CA 1.618 63.572 62.100 -0.245 0.000 1.144 191 T CB -0.640 67.951 68.868 -0.462 0.000 0.866 191 T HN 0.377 nan 8.240 nan 0.000 0.434 192 T N 1.791 116.266 114.554 -0.131 0.000 2.746 192 T HA -0.141 4.221 4.350 0.019 0.000 0.267 192 T C 2.208 176.862 174.700 -0.076 0.000 1.039 192 T CA 2.063 64.106 62.100 -0.096 0.000 1.142 192 T CB -0.701 68.139 68.868 -0.047 0.000 0.866 192 T HN 0.663 nan 8.240 nan 0.000 0.444 193 T N -1.036 113.480 114.554 -0.063 0.000 3.072 193 T HA 0.093 4.455 4.350 0.019 0.000 0.266 193 T C 1.598 176.266 174.700 -0.052 0.000 1.127 193 T CA 0.736 62.807 62.100 -0.048 0.000 1.107 193 T CB -0.265 68.581 68.868 -0.037 0.000 0.910 193 T HN 0.393 nan 8.240 nan 0.000 0.513 194 K N 0.609 120.967 120.400 -0.070 0.000 2.404 194 K HA 0.382 4.714 4.320 0.019 0.000 0.194 194 K C 1.429 177.985 176.600 -0.072 0.000 1.023 194 K CA 0.266 56.512 56.287 -0.068 0.000 1.094 194 K CB 0.109 32.560 32.500 -0.082 0.000 0.841 194 K HN 0.459 nan 8.250 nan 0.000 0.523 195 G N 1.724 110.479 108.800 -0.075 0.000 2.143 195 G HA2 -0.276 3.696 3.960 0.019 0.000 0.248 195 G HA3 -0.276 3.696 3.960 0.019 0.000 0.248 195 G C -0.278 174.566 174.900 -0.094 0.000 0.991 195 G CA 0.137 45.195 45.100 -0.071 0.000 0.689 195 G HN 0.386 nan 8.290 nan 0.000 0.522 196 E N -0.541 119.576 120.200 -0.138 0.000 2.254 196 E HA 0.651 5.012 4.350 0.019 0.000 0.258 196 E C -0.182 176.273 176.600 -0.241 0.000 1.033 196 E CA -0.812 55.473 56.400 -0.191 0.000 0.893 196 E CB 0.795 30.348 29.700 -0.247 0.000 1.204 196 E HN 0.305 nan 8.360 nan 0.000 0.425 197 N N -0.328 118.203 118.700 -0.282 0.000 2.329 197 N HA 0.400 5.152 4.740 0.019 0.000 0.282 197 N C -1.634 173.693 175.510 -0.306 0.000 1.198 197 N CA -0.562 52.349 53.050 -0.232 0.000 0.790 197 N CB 1.398 39.839 38.487 -0.077 0.000 1.579 197 N HN 0.238 nan 8.380 nan 0.000 0.475 198 F N 0.267 120.245 119.950 0.047 0.000 2.469 198 F HA 0.433 4.963 4.527 0.005 0.000 0.332 198 F C 1.171 177.025 175.800 0.091 0.000 1.103 198 F CA -0.902 57.153 58.000 0.092 0.000 0.979 198 F CB 1.679 40.748 39.000 0.115 0.000 1.137 198 F HN 0.361 nan 8.300 nan 0.000 0.463 199 T N -1.318 113.435 114.554 0.330 0.000 2.788 199 T HA 0.155 4.517 4.350 0.019 0.000 0.287 199 T C 1.015 175.796 174.700 0.135 0.000 1.007 199 T CA -0.604 61.618 62.100 0.203 0.000 1.005 199 T CB 1.060 70.056 68.868 0.213 0.000 1.012 199 T HN 0.730 nan 8.240 nan 0.000 0.530 200 E N 0.559 120.799 120.200 0.066 0.000 2.070 200 E HA -0.177 4.185 4.350 0.019 0.000 0.197 200 E C 2.255 178.826 176.600 -0.049 0.000 1.004 200 E CA 1.981 58.389 56.400 0.013 0.000 0.805 200 E CB -0.540 29.161 29.700 0.001 0.000 0.744 200 E HN 0.780 nan 8.360 nan 0.000 0.451 201 T N 1.227 115.705 114.554 -0.127 0.000 2.746 201 T HA -0.146 4.215 4.350 0.019 0.000 0.267 201 T C 1.354 175.899 174.700 -0.258 0.000 1.039 201 T CA 1.314 63.219 62.100 -0.325 0.000 1.142 201 T CB -0.317 68.106 68.868 -0.742 0.000 0.866 201 T HN 0.107 nan 8.240 nan 0.000 0.444 202 D N 1.097 121.494 120.400 -0.006 0.000 2.133 202 D HA -0.091 4.560 4.640 0.019 0.000 0.195 202 D C 2.078 178.387 176.300 0.015 0.000 0.997 202 D CA 0.876 55.025 54.000 0.249 0.000 0.840 202 D CB -0.204 40.881 40.800 0.474 0.000 0.947 202 D HN 0.263 nan 8.370 nan 0.000 0.452 203 I N 1.045 121.600 120.570 -0.025 0.000 2.252 203 I HA -0.185 3.996 4.170 0.019 0.000 0.245 203 I C 2.185 178.235 176.117 -0.112 0.000 1.102 203 I CA 1.007 62.261 61.300 -0.078 0.000 1.385 203 I CB -0.669 37.320 38.000 -0.019 0.000 1.064 203 I HN 0.034 nan 8.210 nan 0.000 0.414 204 K N 0.725 121.053 120.400 -0.119 0.000 2.057 204 K HA -0.105 4.226 4.320 0.019 0.000 0.207 204 K C 2.150 178.661 176.600 -0.148 0.000 1.049 204 K CA 1.254 57.470 56.287 -0.117 0.000 0.931 204 K CB -0.111 32.314 32.500 -0.124 0.000 0.714 204 K HN 0.254 nan 8.250 nan 0.000 0.440 205 I N 1.025 121.425 120.570 -0.282 0.000 2.202 205 I HA -0.271 3.910 4.170 0.019 0.000 0.242 205 I C 2.683 178.537 176.117 -0.438 0.000 1.091 205 I CA 1.034 62.087 61.300 -0.411 0.000 1.368 205 I CB -0.158 37.434 38.000 -0.681 0.000 1.058 205 I HN 0.227 nan 8.210 nan 0.000 0.410 206 M N 0.659 119.977 119.600 -0.471 0.000 2.108 206 M HA -0.252 4.239 4.480 0.019 0.000 0.261 206 M C 2.214 178.400 176.300 -0.190 0.000 1.066 206 M CA 1.914 57.014 55.300 -0.333 0.000 1.107 206 M CB -0.181 32.310 32.600 -0.183 0.000 1.356 206 M HN 0.183 nan 8.290 nan 0.000 0.406 207 E N -0.202 119.909 120.200 -0.148 0.000 2.085 207 E HA -0.212 4.150 4.350 0.019 0.000 0.194 207 E C 2.076 178.613 176.600 -0.106 0.000 0.994 207 E CA 1.006 57.345 56.400 -0.103 0.000 0.801 207 E CB -0.195 29.458 29.700 -0.077 0.000 0.743 207 E HN 0.527 nan 8.360 nan 0.000 0.453 208 R N 0.575 121.008 120.500 -0.111 0.000 2.075 208 R HA -0.072 4.280 4.340 0.019 0.000 0.232 208 R C 2.487 178.667 176.300 -0.201 0.000 1.126 208 R CA 0.664 56.677 56.100 -0.145 0.000 0.963 208 R CB -0.886 29.341 30.300 -0.122 0.000 0.858 208 R HN 0.107 nan 8.270 nan 0.000 0.435 209 V N 0.801 120.580 119.914 -0.225 0.000 2.261 209 V HA -0.204 3.928 4.120 0.019 0.000 0.246 209 V C 2.579 178.607 176.094 -0.109 0.000 1.047 209 V CA 1.670 63.847 62.300 -0.205 0.000 1.015 209 V CB -0.487 31.216 31.823 -0.201 0.000 0.642 209 V HN 0.031 nan 8.190 nan 0.000 0.446 210 V N -0.066 119.792 119.914 -0.093 0.000 2.407 210 V HA -0.281 3.851 4.120 0.019 0.000 0.248 210 V C 2.438 178.501 176.094 -0.052 0.000 1.055 210 V CA 2.219 64.486 62.300 -0.055 0.000 1.049 210 V CB -0.642 31.151 31.823 -0.050 0.000 0.662 210 V HN 0.696 nan 8.190 nan 0.000 0.455 211 E N 0.135 120.292 120.200 -0.073 0.000 2.070 211 E HA -0.356 4.006 4.350 0.019 0.000 0.197 211 E C 2.259 178.827 176.600 -0.053 0.000 1.004 211 E CA 1.941 58.303 56.400 -0.063 0.000 0.805 211 E CB -0.101 29.553 29.700 -0.076 0.000 0.744 211 E HN 0.558 nan 8.360 nan 0.000 0.451 212 Q N 0.244 119.998 119.800 -0.077 0.000 2.119 212 Q HA -0.095 4.256 4.340 0.019 0.000 0.201 212 Q C 2.049 178.030 176.000 -0.032 0.000 0.972 212 Q CA 1.765 57.528 55.803 -0.066 0.000 0.847 212 Q CB -0.143 28.535 28.738 -0.099 0.000 0.903 212 Q HN 0.389 nan 8.270 nan 0.000 0.433 213 M N -1.300 118.286 119.600 -0.023 0.000 2.175 213 M HA -0.183 4.309 4.480 0.019 0.000 0.264 213 M C 2.239 178.551 176.300 0.020 0.000 1.063 213 M CA 1.094 56.394 55.300 -0.000 0.000 1.119 213 M CB -0.281 32.323 32.600 0.008 0.000 1.377 213 M HN 0.292 nan 8.290 nan 0.000 0.415 214 c N 0.434 119.054 118.600 0.035 0.000 2.429 214 c HA -0.118 4.464 4.570 0.019 0.000 0.277 214 c C 2.605 176.790 174.090 0.157 0.000 1.262 214 c CA 0.564 56.961 56.329 0.114 0.000 1.733 214 c CB -0.921 41.627 42.510 0.064 0.000 2.010 214 c HN 0.505 nan 8.230 nan 0.000 0.483 215 I N 0.724 121.333 120.570 0.066 0.000 2.163 215 I HA -0.227 3.955 4.170 0.019 0.000 0.243 215 I C 2.571 178.705 176.117 0.027 0.000 1.085 215 I CA 1.828 63.153 61.300 0.043 0.000 1.347 215 I CB -0.810 37.190 38.000 0.000 0.000 1.044 215 I HN 0.311 nan 8.210 nan 0.000 0.408 216 T N -0.384 114.172 114.554 0.003 0.000 2.720 216 T HA -0.271 4.090 4.350 0.019 0.000 0.268 216 T C 1.821 176.492 174.700 -0.049 0.000 1.037 216 T CA 1.543 63.631 62.100 -0.020 0.000 1.144 216 T CB -0.230 68.628 68.868 -0.017 0.000 0.864 216 T HN 0.264 nan 8.240 nan 0.000 0.444 217 Q N 0.030 119.801 119.800 -0.047 0.000 2.050 217 Q HA -0.089 4.262 4.340 0.019 0.000 0.202 217 Q C 1.916 177.769 176.000 -0.246 0.000 0.980 217 Q CA 1.570 57.294 55.803 -0.132 0.000 0.840 217 Q CB -0.588 28.054 28.738 -0.160 0.000 0.898 217 Q HN 0.709 nan 8.270 nan 0.000 0.424 218 Y N 0.550 120.589 120.300 -0.436 0.000 2.128 218 Y HA -0.326 4.236 4.550 0.020 0.000 0.284 218 Y C 2.126 177.787 175.900 -0.399 0.000 1.154 218 Y CA 2.256 59.916 58.100 -0.734 0.000 1.149 218 Y CB 0.054 38.024 38.460 -0.816 0.000 0.976 218 Y HN 0.247 nan 8.280 nan 0.000 0.505 219 Q N -0.383 119.297 119.800 -0.200 0.000 2.046 219 Q HA -0.244 4.107 4.340 0.019 0.000 0.200 219 Q C 2.333 178.206 176.000 -0.213 0.000 0.975 219 Q CA 1.745 57.427 55.803 -0.201 0.000 0.836 219 Q CB -0.232 28.458 28.738 -0.079 0.000 0.896 219 Q HN 0.626 nan 8.270 nan 0.000 0.428 220 Q N 0.218 119.920 119.800 -0.163 0.000 2.030 220 Q HA -0.191 4.161 4.340 0.019 0.000 0.204 220 Q C 2.025 177.939 176.000 -0.143 0.000 0.986 220 Q CA 1.096 56.825 55.803 -0.123 0.000 0.843 220 Q CB 0.108 28.796 28.738 -0.083 0.000 0.904 220 Q HN 0.270 nan 8.270 nan 0.000 0.420 221 E N -0.048 120.034 120.200 -0.197 0.000 2.107 221 E HA -0.072 4.290 4.350 0.019 0.000 0.191 221 E C 2.124 178.601 176.600 -0.204 0.000 0.982 221 E CA 0.714 57.017 56.400 -0.161 0.000 0.809 221 E CB -0.113 29.498 29.700 -0.148 0.000 0.756 221 E HN 0.166 nan 8.360 nan 0.000 0.459 222 S N 1.325 116.800 115.700 -0.374 0.000 2.368 222 S HA -0.210 4.272 4.470 0.019 0.000 0.225 222 S C 1.963 176.463 174.600 -0.166 0.000 1.030 222 S CA 1.496 59.483 58.200 -0.355 0.000 0.999 222 S CB -0.156 62.678 63.200 -0.609 0.000 0.844 222 S HN 0.164 nan 8.310 nan 0.000 0.459 223 Q N 1.698 121.406 119.800 -0.154 0.000 2.084 223 Q HA 0.063 4.414 4.340 0.019 0.000 0.202 223 Q C 2.070 178.078 176.000 0.013 0.000 0.978 223 Q CA 1.785 57.554 55.803 -0.057 0.000 0.844 223 Q CB -0.724 27.973 28.738 -0.068 0.000 0.898 223 Q HN 0.469 nan 8.270 nan 0.000 0.426 224 A N 0.180 122.987 122.820 -0.021 0.000 1.933 224 A HA -0.014 4.318 4.320 0.019 0.000 0.218 224 A C 2.274 179.868 177.584 0.017 0.000 1.175 224 A CA 1.776 53.814 52.037 0.001 0.000 0.628 224 A CB -1.100 17.895 19.000 -0.008 0.000 0.814 224 A HN 0.504 nan 8.150 nan 0.000 0.444 225 A N -1.649 121.178 122.820 0.011 0.000 1.933 225 A HA -0.131 4.201 4.320 0.019 0.000 0.218 225 A C 2.128 179.748 177.584 0.061 0.000 1.175 225 A CA 1.581 53.634 52.037 0.026 0.000 0.628 225 A CB -0.779 18.229 19.000 0.013 0.000 0.814 225 A HN 0.699 nan 8.150 nan 0.000 0.444 226 Y N 0.344 120.610 120.300 -0.056 0.000 2.181 226 Y HA -0.254 4.308 4.550 0.019 0.000 0.288 226 Y C 2.630 178.510 175.900 -0.033 0.000 1.146 226 Y CA 2.236 60.309 58.100 -0.046 0.000 1.164 226 Y CB -0.207 38.220 38.460 -0.055 0.000 0.982 226 Y HN 0.425 nan 8.280 nan 0.000 0.515 227 Q N -0.227 119.604 119.800 0.052 0.000 2.096 227 Q HA -0.223 4.128 4.340 0.019 0.000 0.204 227 Q C 2.246 178.213 176.000 -0.055 0.000 0.982 227 Q CA 1.868 57.661 55.803 -0.016 0.000 0.850 227 Q CB -0.184 28.566 28.738 0.020 0.000 0.901 227 Q HN 0.463 nan 8.270 nan 0.000 0.422 228 R N -0.302 120.178 120.500 -0.034 0.000 2.148 228 R HA 0.011 4.363 4.340 0.019 0.000 0.223 228 R C 1.995 178.260 176.300 -0.058 0.000 1.088 228 R CA 0.915 56.994 56.100 -0.035 0.000 0.985 228 R CB -0.070 30.222 30.300 -0.014 0.000 0.880 228 R HN 0.167 nan 8.270 nan 0.000 0.451 229 A N 1.291 124.058 122.820 -0.089 0.000 2.072 229 A HA 0.243 4.575 4.320 0.019 0.000 0.216 229 A C 1.273 178.766 177.584 -0.152 0.000 1.156 229 A CA 0.510 52.483 52.037 -0.107 0.000 0.701 229 A CB -0.056 18.882 19.000 -0.103 0.000 0.816 229 A HN 0.315 nan 8.150 nan 0.000 0.458 230 A N 0.000 122.698 122.820 -0.203 0.000 2.254 230 A HA 0.000 4.332 4.320 0.019 0.000 0.244 230 A CA 0.000 51.907 52.037 -0.216 0.000 0.836 230 A CB 0.000 18.861 19.000 -0.231 0.000 0.831 230 A HN 0.000 nan 8.150 nan 0.000 0.486