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 3d6h_1_A DATA FIRST_RESID 132 DATA SEQUENCE NVKLCSLEEA QRIWKQKSAE IYPIMDKSSR TRLALIICNE EFDSIPRRTG DATA SEQUENCE AEVDITGMTM LLQNLGYSVD VKKNLTASDM TTELEAFAHR PEHKTSDSTF DATA SEQUENCE LVFMSHGIRE GICGKKHSEQ VPDILQLNAI FSMLNTKNCP SLKDKPKVII DATA SEQUENCE IQACRGDSPG VVWFKD 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 132 N HA 0.000 nan 4.740 nan 0.000 0.220 132 N C 0.000 175.508 175.510 -0.003 0.000 1.280 132 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 132 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 133 V N 1.777 121.690 119.914 -0.001 0.000 2.394 133 V HA 0.327 4.445 4.120 -0.002 0.000 0.282 133 V C 0.474 176.573 176.094 0.007 0.000 1.031 133 V CA -0.717 61.584 62.300 0.003 0.000 0.881 133 V CB 1.513 33.338 31.823 0.003 0.000 0.982 133 V HN 0.018 nan 8.190 nan 0.000 0.451 134 K N 3.908 124.313 120.400 0.009 0.000 2.472 134 K HA 0.153 4.472 4.320 -0.002 0.000 0.280 134 K C -0.585 176.024 176.600 0.016 0.000 1.028 134 K CA -0.332 55.962 56.287 0.012 0.000 1.045 134 K CB 0.300 32.807 32.500 0.012 0.000 0.902 134 K HN 0.297 nan 8.250 nan 0.000 0.478 135 L N 2.801 124.034 121.223 0.017 0.000 2.395 135 L HA 0.096 4.435 4.340 -0.002 0.000 0.269 135 L C 0.065 176.951 176.870 0.026 0.000 1.133 135 L CA -0.174 54.679 54.840 0.021 0.000 0.812 135 L CB 1.027 43.097 42.059 0.019 0.000 1.125 135 L HN 0.710 nan 8.230 nan 0.000 0.452 136 C N 3.335 122.655 119.300 0.034 0.000 2.442 136 C HA 0.470 4.929 4.460 -0.002 0.000 0.362 136 C C 1.021 176.037 174.990 0.042 0.000 1.242 136 C CA -0.817 58.225 59.018 0.040 0.000 1.741 136 C CB -1.414 26.357 27.740 0.051 0.000 2.378 136 C HN 0.915 nan 8.230 nan 0.000 0.549 137 S N 5.462 121.185 115.700 0.038 0.000 2.608 137 S HA 0.211 4.680 4.470 -0.002 0.000 0.261 137 S C 1.146 175.774 174.600 0.047 0.000 1.314 137 S CA -0.543 57.679 58.200 0.036 0.000 0.992 137 S CB 0.503 63.720 63.200 0.029 0.000 0.935 137 S HN 0.784 nan 8.310 nan 0.000 0.564 138 L N 0.504 121.752 121.223 0.041 0.000 2.083 138 L HA -0.133 4.206 4.340 -0.002 0.000 0.209 138 L C 2.639 179.541 176.870 0.053 0.000 1.083 138 L CA 1.630 56.498 54.840 0.046 0.000 0.752 138 L CB -0.629 41.449 42.059 0.031 0.000 0.899 138 L HN 0.736 nan 8.230 nan 0.000 0.433 139 E N -0.209 120.018 120.200 0.044 0.000 2.072 139 E HA -0.192 4.157 4.350 -0.002 0.000 0.191 139 E C 2.036 178.667 176.600 0.052 0.000 0.985 139 E CA 0.986 57.412 56.400 0.043 0.000 0.801 139 E CB -0.059 29.660 29.700 0.032 0.000 0.750 139 E HN 0.449 nan 8.360 nan 0.000 0.452 140 E N 0.523 120.753 120.200 0.050 0.000 2.047 140 E HA -0.149 4.200 4.350 -0.002 0.000 0.191 140 E C 2.138 178.781 176.600 0.072 0.000 0.987 140 E CA 0.945 57.375 56.400 0.049 0.000 0.799 140 E CB -0.195 29.529 29.700 0.039 0.000 0.752 140 E HN 0.273 nan 8.360 nan 0.000 0.449 141 A N 1.352 124.234 122.820 0.103 0.000 1.908 141 A HA -0.226 4.093 4.320 -0.002 0.000 0.218 141 A C 2.126 179.882 177.584 0.288 0.000 1.181 141 A CA 1.334 53.479 52.037 0.180 0.000 0.627 141 A CB -0.302 18.818 19.000 0.200 0.000 0.818 141 A HN 0.115 nan 8.150 nan 0.000 0.445 142 Q N -0.949 118.979 119.800 0.213 0.000 2.187 142 Q HA -0.064 4.275 4.340 -0.002 0.000 0.199 142 Q C 2.189 178.297 176.000 0.180 0.000 0.957 142 Q CA 0.877 56.813 55.803 0.222 0.000 0.857 142 Q CB -0.442 28.368 28.738 0.120 0.000 0.929 142 Q HN 0.646 nan 8.270 nan 0.000 0.453 143 R N 1.015 121.582 120.500 0.112 0.000 2.096 143 R HA -0.060 4.279 4.340 -0.002 0.000 0.235 143 R C 2.084 178.417 176.300 0.054 0.000 1.127 143 R CA 0.843 56.986 56.100 0.072 0.000 0.968 143 R CB -0.307 30.020 30.300 0.046 0.000 0.861 143 R HN 0.278 nan 8.270 nan 0.000 0.440 144 I N -1.044 119.547 120.570 0.034 0.000 2.252 144 I HA -0.240 3.929 4.170 -0.002 0.000 0.245 144 I C 1.588 177.642 176.117 -0.105 0.000 1.102 144 I CA 1.156 62.415 61.300 -0.068 0.000 1.385 144 I CB -0.304 37.614 38.000 -0.137 0.000 1.064 144 I HN 0.190 nan 8.210 nan 0.000 0.414 145 W N 1.263 122.570 121.300 0.012 0.000 2.961 145 W HA -0.034 4.625 4.660 -0.002 0.000 0.240 145 W C 2.283 178.805 176.519 0.005 0.000 1.305 145 W CA 0.351 57.701 57.345 0.009 0.000 1.465 145 W CB 0.037 29.503 29.460 0.010 0.000 1.135 145 W HN 0.012 nan 8.180 nan 0.000 0.688 146 K N -0.943 119.561 120.400 0.173 0.000 2.286 146 K HA -0.007 4.311 4.320 -0.002 0.000 0.203 146 K C 2.098 178.732 176.600 0.057 0.000 1.078 146 K CA 0.203 56.556 56.287 0.110 0.000 0.957 146 K CB -0.078 32.472 32.500 0.085 0.000 1.018 146 K HN -0.075 nan 8.250 nan 0.000 0.484 147 Q N 1.171 120.988 119.800 0.028 0.000 2.077 147 Q HA -0.133 4.206 4.340 -0.002 0.000 0.206 147 Q C -0.017 175.976 176.000 -0.011 0.000 0.989 147 Q CA 1.506 57.309 55.803 0.001 0.000 0.853 147 Q CB 0.036 28.764 28.738 -0.016 0.000 0.907 147 Q HN 0.142 nan 8.270 nan 0.000 0.418 148 K N -0.173 120.208 120.400 -0.032 0.000 2.413 148 K HA 0.242 4.561 4.320 -0.002 0.000 0.257 148 K C 0.188 176.780 176.600 -0.015 0.000 0.946 148 K CA -0.211 56.046 56.287 -0.049 0.000 0.823 148 K CB 2.106 34.541 32.500 -0.107 0.000 1.109 148 K HN -0.124 nan 8.250 nan 0.000 0.427 149 S N 2.064 117.775 115.700 0.019 0.000 2.359 149 S HA 0.036 4.505 4.470 -0.002 0.000 0.186 149 S C 0.866 175.528 174.600 0.102 0.000 1.163 149 S CA 0.904 59.150 58.200 0.077 0.000 1.479 149 S CB 0.001 63.233 63.200 0.054 0.000 0.880 149 S HN 0.691 nan 8.310 nan 0.000 0.395 150 A N 0.494 123.350 122.820 0.060 0.000 3.264 150 A HA 0.503 4.822 4.320 -0.002 0.000 0.299 150 A C 0.115 177.692 177.584 -0.013 0.000 1.272 150 A CA -0.337 51.737 52.037 0.062 0.000 1.030 150 A CB -0.277 18.755 19.000 0.054 0.000 1.102 150 A HN 0.633 nan 8.150 nan 0.000 0.615 151 E N -0.032 120.128 120.200 -0.066 0.000 3.191 151 E HA 0.291 4.640 4.350 -0.002 0.000 0.192 151 E C -1.012 175.456 176.600 -0.219 0.000 0.972 151 E CA 0.084 56.401 56.400 -0.137 0.000 1.266 151 E CB 0.677 30.312 29.700 -0.110 0.000 1.076 151 E HN 0.626 nan 8.360 nan 0.000 0.462 152 I N 0.748 121.173 120.570 -0.241 0.000 2.530 152 I HA 0.273 4.442 4.170 -0.002 0.000 0.297 152 I C -0.550 175.459 176.117 -0.180 0.000 1.011 152 I CA -1.028 60.091 61.300 -0.302 0.000 1.107 152 I CB 1.295 38.931 38.000 -0.607 0.000 1.285 152 I HN -0.029 nan 8.210 nan 0.000 0.436 153 Y N 5.856 126.127 120.300 -0.048 0.000 2.442 153 Y HA 0.170 4.719 4.550 -0.002 0.000 0.330 153 Y C -1.698 174.262 175.900 0.099 0.000 1.129 153 Y CA -1.546 56.571 58.100 0.029 0.000 1.365 153 Y CB -0.131 38.344 38.460 0.024 0.000 1.233 153 Y HN 0.292 nan 8.280 nan 0.000 0.529 154 P HA 0.190 nan 4.420 nan 0.000 0.271 154 P C -0.709 176.735 177.300 0.240 0.000 1.216 154 P CA -0.176 63.106 63.100 0.304 0.000 0.776 154 P CB 0.816 32.651 31.700 0.224 0.000 0.881 155 I N -0.797 119.915 120.570 0.237 0.000 2.493 155 I HA 0.504 4.673 4.170 -0.002 0.000 0.298 155 I C 0.076 176.256 176.117 0.106 0.000 0.998 155 I CA -1.387 60.009 61.300 0.160 0.000 1.137 155 I CB 1.471 39.568 38.000 0.162 0.000 1.310 155 I HN 0.106 nan 8.210 nan 0.000 0.445 156 M N 3.353 122.992 119.600 0.066 0.000 2.247 156 M HA 0.188 4.667 4.480 -0.002 0.000 0.326 156 M C 0.223 176.535 176.300 0.020 0.000 1.134 156 M CA -0.182 55.141 55.300 0.037 0.000 1.136 156 M CB 0.431 33.045 32.600 0.024 0.000 1.454 156 M HN 0.640 nan 8.290 nan 0.000 0.467 157 D N 2.082 122.488 120.400 0.009 0.000 2.487 157 D HA -0.065 4.574 4.640 -0.002 0.000 0.243 157 D C 0.714 177.009 176.300 -0.007 0.000 1.154 157 D CA 0.536 54.536 54.000 -0.001 0.000 0.876 157 D CB 0.816 41.612 40.800 -0.006 0.000 1.161 157 D HN 0.545 nan 8.370 nan 0.000 0.478 158 K N 1.896 122.291 120.400 -0.008 0.000 2.113 158 K HA -0.204 4.115 4.320 -0.002 0.000 0.208 158 K C 1.759 178.346 176.600 -0.022 0.000 1.047 158 K CA 1.726 58.002 56.287 -0.018 0.000 0.928 158 K CB 0.046 32.538 32.500 -0.013 0.000 0.716 158 K HN 0.430 nan 8.250 nan 0.000 0.446 159 S N -0.715 114.975 115.700 -0.016 0.000 2.496 159 S HA -0.040 4.429 4.470 -0.002 0.000 0.224 159 S C 1.670 176.260 174.600 -0.017 0.000 0.996 159 S CA 0.884 59.074 58.200 -0.016 0.000 0.927 159 S CB 0.256 63.448 63.200 -0.013 0.000 0.774 159 S HN 0.378 nan 8.310 nan 0.000 0.524 160 S N 1.022 116.712 115.700 -0.016 0.000 2.559 160 S HA 0.242 4.711 4.470 -0.002 0.000 0.226 160 S C 0.615 175.205 174.600 -0.018 0.000 1.030 160 S CA -0.891 57.300 58.200 -0.015 0.000 0.956 160 S CB -0.287 62.906 63.200 -0.011 0.000 0.900 160 S HN 0.697 nan 8.310 nan 0.000 0.510 161 R N 1.776 122.263 120.500 -0.022 0.000 2.582 161 R HA 0.473 4.811 4.340 -0.002 0.000 0.271 161 R C -0.630 175.647 176.300 -0.038 0.000 1.078 161 R CA 0.243 56.327 56.100 -0.027 0.000 1.127 161 R CB -0.076 30.205 30.300 -0.031 0.000 1.038 161 R HN 0.144 nan 8.270 nan 0.000 0.500 162 T N 0.142 114.675 114.554 -0.035 0.000 3.410 162 T HA 0.316 4.665 4.350 -0.002 0.000 0.328 162 T C -0.179 174.503 174.700 -0.030 0.000 1.567 162 T CA -0.954 61.122 62.100 -0.040 0.000 1.626 162 T CB 0.156 68.998 68.868 -0.044 0.000 0.939 162 T HN 0.558 nan 8.240 nan 0.000 0.656 163 R N 1.316 121.785 120.500 -0.051 0.000 2.491 163 R HA 0.525 4.864 4.340 -0.002 0.000 0.283 163 R C -0.759 175.627 176.300 0.142 0.000 1.072 163 R CA -0.633 55.465 56.100 -0.004 0.000 1.048 163 R CB 0.493 30.576 30.300 -0.362 0.000 0.983 163 R HN 0.301 nan 8.270 nan 0.000 0.450 164 L N 1.758 123.168 121.223 0.312 0.000 2.362 164 L HA 0.673 5.012 4.340 -0.002 0.000 0.271 164 L C -0.503 176.727 176.870 0.601 0.000 1.002 164 L CA -0.414 54.638 54.840 0.353 0.000 0.818 164 L CB 1.948 44.064 42.059 0.095 0.000 1.298 164 L HN 0.819 nan 8.230 nan 0.000 0.420 165 A N 2.674 125.774 122.820 0.467 0.000 2.515 165 A HA 0.885 5.204 4.320 -0.002 0.000 0.296 165 A C -1.972 175.633 177.584 0.034 0.000 1.094 165 A CA -0.483 51.714 52.037 0.265 0.000 0.718 165 A CB 1.838 20.858 19.000 0.033 0.000 1.307 165 A HN 0.567 nan 8.150 nan 0.000 0.408 166 L N 1.489 122.510 121.223 -0.337 0.000 2.409 166 L HA 0.744 5.082 4.340 -0.002 0.000 0.272 166 L C -1.486 175.121 176.870 -0.438 0.000 0.980 166 L CA -0.221 54.309 54.840 -0.516 0.000 0.826 166 L CB 1.317 42.702 42.059 -1.123 0.000 1.268 166 L HN 0.581 nan 8.230 nan 0.000 0.407 167 I N 6.276 126.660 120.570 -0.310 0.000 2.362 167 I HA 0.423 4.592 4.170 -0.002 0.000 0.289 167 I C -0.578 175.378 176.117 -0.269 0.000 0.994 167 I CA -0.387 60.741 61.300 -0.287 0.000 1.158 167 I CB 1.542 39.439 38.000 -0.172 0.000 1.315 167 I HN 0.489 nan 8.210 nan 0.000 0.451 168 I N 6.194 126.564 120.570 -0.334 0.000 2.355 168 I HA 0.281 4.450 4.170 -0.002 0.000 0.288 168 I C -0.596 175.471 176.117 -0.083 0.000 0.999 168 I CA -0.376 60.808 61.300 -0.194 0.000 1.163 168 I CB 1.591 39.482 38.000 -0.181 0.000 1.316 168 I HN 0.565 nan 8.210 nan 0.000 0.454 169 C N 6.712 125.982 119.300 -0.050 0.000 2.316 169 C HA 0.416 4.875 4.460 -0.002 0.000 0.324 169 C C -0.137 174.839 174.990 -0.023 0.000 1.226 169 C CA -0.637 58.375 59.018 -0.010 0.000 1.450 169 C CB -0.216 27.512 27.740 -0.020 0.000 2.123 169 C HN 0.768 nan 8.230 nan 0.000 0.454 170 N N 3.772 122.478 118.700 0.009 0.000 2.414 170 N HA 0.197 4.936 4.740 -0.002 0.000 0.256 170 N C 0.575 176.014 175.510 -0.120 0.000 1.029 170 N CA -0.086 52.877 53.050 -0.147 0.000 0.948 170 N CB 1.321 39.726 38.487 -0.138 0.000 1.102 170 N HN 0.868 nan 8.380 nan 0.000 0.496 171 E N 1.996 122.055 120.200 -0.236 0.000 2.306 171 E HA 0.050 4.399 4.350 -0.002 0.000 0.201 171 E C -0.489 176.048 176.600 -0.105 0.000 0.874 171 E CA 0.334 56.703 56.400 -0.051 0.000 0.972 171 E CB 0.543 30.230 29.700 -0.021 0.000 0.957 171 E HN 0.441 nan 8.360 nan 0.000 0.492 172 E N -0.035 119.970 120.200 -0.324 0.000 2.175 172 E HA 0.409 4.758 4.350 -0.002 0.000 0.278 172 E C -1.437 174.893 176.600 -0.450 0.000 0.969 172 E CA -0.267 56.005 56.400 -0.213 0.000 0.796 172 E CB 1.236 30.863 29.700 -0.122 0.000 1.104 172 E HN 0.032 nan 8.360 nan 0.000 0.395 173 F N 0.768 120.722 119.950 0.006 0.000 2.588 173 F HA 0.286 4.812 4.527 -0.001 0.000 0.314 173 F C 0.979 176.778 175.800 -0.003 0.000 1.069 173 F CA -0.824 57.179 58.000 0.005 0.000 0.931 173 F CB 1.741 40.738 39.000 -0.006 0.000 1.260 173 F HN 0.337 nan 8.300 nan 0.000 0.465 174 D N -0.057 120.460 120.400 0.195 0.000 2.149 174 D HA -0.061 4.578 4.640 -0.002 0.000 0.201 174 D C 1.195 177.541 176.300 0.076 0.000 0.972 174 D CA 1.453 55.513 54.000 0.100 0.000 0.835 174 D CB 0.074 40.917 40.800 0.071 0.000 0.966 174 D HN 0.338 nan 8.370 nan 0.000 0.476 175 S N -0.559 115.187 115.700 0.076 0.000 2.733 175 S HA 0.246 4.715 4.470 -0.002 0.000 0.247 175 S C 0.666 175.239 174.600 -0.044 0.000 1.043 175 S CA -0.449 57.755 58.200 0.006 0.000 1.066 175 S CB 1.081 64.266 63.200 -0.026 0.000 1.045 175 S HN 0.211 nan 8.310 nan 0.000 0.586 176 I N -0.378 120.162 120.570 -0.050 0.000 2.689 176 I HA 0.617 4.786 4.170 -0.002 0.000 0.299 176 I C -3.199 172.868 176.117 -0.082 0.000 1.059 176 I CA -3.048 58.129 61.300 -0.205 0.000 1.055 176 I CB 1.304 38.943 38.000 -0.602 0.000 1.243 176 I HN -0.277 nan 8.210 nan 0.000 0.425 177 P HA 0.079 nan 4.420 nan 0.000 0.268 177 P C -0.516 176.841 177.300 0.096 0.000 1.208 177 P CA -0.307 62.800 63.100 0.011 0.000 0.777 177 P CB 0.477 32.175 31.700 -0.004 0.000 0.875 178 R N 2.681 123.256 120.500 0.125 0.000 2.538 178 R HA -0.011 4.327 4.340 -0.002 0.000 0.282 178 R C 0.112 176.504 176.300 0.155 0.000 1.009 178 R CA 0.216 56.415 56.100 0.165 0.000 1.063 178 R CB 0.163 30.521 30.300 0.096 0.000 0.945 178 R HN 0.406 nan 8.270 nan 0.000 0.414 179 R N 3.060 123.689 120.500 0.214 0.000 3.710 179 R HA 0.065 4.404 4.340 -0.002 0.000 0.201 179 R C -0.278 176.084 176.300 0.104 0.000 1.641 179 R CA -0.021 56.182 56.100 0.172 0.000 1.390 179 R CB 0.243 30.692 30.300 0.248 0.000 1.341 179 R HN 0.548 nan 8.270 nan 0.000 0.728 180 T N 0.207 114.807 114.554 0.076 0.000 2.940 180 T HA 0.180 4.529 4.350 -0.002 0.000 0.309 180 T C 1.470 176.196 174.700 0.044 0.000 1.056 180 T CA 0.980 63.111 62.100 0.051 0.000 1.137 180 T CB 1.242 70.135 68.868 0.041 0.000 0.976 180 T HN 0.808 nan 8.240 nan 0.000 0.547 181 G N 1.450 110.270 108.800 0.033 0.000 2.213 181 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.236 181 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.236 181 G C 1.206 176.123 174.900 0.027 0.000 0.991 181 G CA 0.272 45.388 45.100 0.027 0.000 0.629 181 G HN 1.031 nan 8.290 nan 0.000 0.517 182 A N 0.243 123.084 122.820 0.036 0.000 1.972 182 A HA 0.145 4.464 4.320 -0.002 0.000 0.219 182 A C 1.932 179.525 177.584 0.016 0.000 1.169 182 A CA 2.429 54.486 52.037 0.034 0.000 0.635 182 A CB -0.345 18.684 19.000 0.049 0.000 0.810 182 A HN 0.587 nan 8.150 nan 0.000 0.446 183 E N -0.172 120.035 120.200 0.011 0.000 2.110 183 E HA -0.113 4.236 4.350 -0.002 0.000 0.193 183 E C 1.902 178.501 176.600 -0.001 0.000 0.988 183 E CA 1.258 57.659 56.400 0.001 0.000 0.804 183 E CB -0.374 29.327 29.700 0.001 0.000 0.745 183 E HN 0.326 nan 8.360 nan 0.000 0.458 184 V N 1.336 121.252 119.914 0.003 0.000 2.295 184 V HA -0.267 3.852 4.120 -0.002 0.000 0.246 184 V C 1.657 177.750 176.094 -0.002 0.000 1.049 184 V CA 2.135 64.435 62.300 0.001 0.000 1.024 184 V CB -0.562 31.264 31.823 0.005 0.000 0.648 184 V HN 0.260 nan 8.190 nan 0.000 0.447 185 D N 0.042 120.443 120.400 0.001 0.000 2.117 185 D HA -0.117 4.522 4.640 -0.002 0.000 0.197 185 D C 2.098 178.390 176.300 -0.014 0.000 0.987 185 D CA 1.329 55.328 54.000 -0.002 0.000 0.829 185 D CB -0.195 40.610 40.800 0.008 0.000 0.961 185 D HN 0.406 nan 8.370 nan 0.000 0.460 186 I N 0.928 121.489 120.570 -0.015 0.000 2.142 186 I HA -0.251 3.918 4.170 -0.002 0.000 0.240 186 I C 2.343 178.442 176.117 -0.028 0.000 1.078 186 I CA 1.127 62.412 61.300 -0.026 0.000 1.343 186 I CB -0.514 37.471 38.000 -0.025 0.000 1.046 186 I HN -0.015 nan 8.210 nan 0.000 0.405 187 T N 0.606 115.147 114.554 -0.021 0.000 2.622 187 T HA -0.164 4.184 4.350 -0.002 0.000 0.266 187 T C 1.911 176.597 174.700 -0.024 0.000 1.047 187 T CA 1.729 63.817 62.100 -0.020 0.000 1.159 187 T CB -0.893 67.967 68.868 -0.013 0.000 0.863 187 T HN 0.588 nan 8.240 nan 0.000 0.422 188 G N 1.372 110.159 108.800 -0.022 0.000 2.418 188 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.217 188 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.217 188 G C 1.527 176.404 174.900 -0.039 0.000 1.158 188 G CA 0.751 45.836 45.100 -0.025 0.000 0.771 188 G HN 0.289 nan 8.290 nan 0.000 0.545 189 M N 0.788 120.360 119.600 -0.046 0.000 2.254 189 M HA 0.015 4.494 4.480 -0.002 0.000 0.265 189 M C 2.661 178.912 176.300 -0.082 0.000 1.066 189 M CA 1.122 56.381 55.300 -0.069 0.000 1.123 189 M CB -1.383 31.177 32.600 -0.068 0.000 1.388 189 M HN 0.151 nan 8.290 nan 0.000 0.425 190 T N 0.920 115.437 114.554 -0.061 0.000 2.701 190 T HA -0.100 4.249 4.350 -0.002 0.000 0.263 190 T C 1.951 176.626 174.700 -0.042 0.000 1.040 190 T CA 1.163 63.232 62.100 -0.052 0.000 1.147 190 T CB -0.052 68.793 68.868 -0.038 0.000 0.865 190 T HN 0.183 nan 8.240 nan 0.000 0.426 191 M N 0.833 120.411 119.600 -0.036 0.000 2.080 191 M HA -0.003 4.476 4.480 -0.002 0.000 0.260 191 M C 2.383 178.661 176.300 -0.035 0.000 1.068 191 M CA 1.251 56.534 55.300 -0.028 0.000 1.109 191 M CB -1.603 30.983 32.600 -0.023 0.000 1.342 191 M HN 0.220 nan 8.290 nan 0.000 0.405 192 L N 0.558 121.749 121.223 -0.053 0.000 1.989 192 L HA -0.152 4.187 4.340 -0.002 0.000 0.211 192 L C 2.225 179.041 176.870 -0.089 0.000 1.071 192 L CA 1.770 56.568 54.840 -0.070 0.000 0.749 192 L CB -0.754 41.251 42.059 -0.090 0.000 0.890 192 L HN 0.237 nan 8.230 nan 0.000 0.431 193 L N -1.064 120.083 121.223 -0.127 0.000 2.141 193 L HA -0.177 4.162 4.340 -0.002 0.000 0.209 193 L C 2.649 179.549 176.870 0.050 0.000 1.094 193 L CA 1.055 55.812 54.840 -0.139 0.000 0.763 193 L CB -0.539 41.370 42.059 -0.250 0.000 0.908 193 L HN 0.423 nan 8.230 nan 0.000 0.437 194 Q N -0.212 119.599 119.800 0.018 0.000 2.079 194 Q HA -0.161 4.178 4.340 -0.002 0.000 0.200 194 Q C 1.832 177.844 176.000 0.020 0.000 0.974 194 Q CA 1.208 57.030 55.803 0.032 0.000 0.840 194 Q CB -0.083 28.660 28.738 0.009 0.000 0.898 194 Q HN 0.490 nan 8.270 nan 0.000 0.430 195 N N 0.489 119.192 118.700 0.005 0.000 2.396 195 N HA -0.054 4.685 4.740 -0.002 0.000 0.180 195 N C 1.366 176.880 175.510 0.008 0.000 1.028 195 N CA 0.764 53.814 53.050 0.000 0.000 0.893 195 N CB 0.094 38.576 38.487 -0.008 0.000 0.967 195 N HN 0.236 nan 8.380 nan 0.000 0.440 196 L N -0.784 120.459 121.223 0.033 0.000 2.591 196 L HA 0.184 4.523 4.340 -0.002 0.000 0.228 196 L C 1.098 177.968 176.870 -0.001 0.000 1.133 196 L CA 0.237 55.118 54.840 0.067 0.000 0.880 196 L CB -0.053 42.077 42.059 0.119 0.000 1.033 196 L HN 0.190 nan 8.230 nan 0.000 0.450 197 G N -1.466 107.304 108.800 -0.050 0.000 2.148 197 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.203 197 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.203 197 G C -0.222 174.484 174.900 -0.324 0.000 0.993 197 G CA -0.667 44.313 45.100 -0.201 0.000 0.661 197 G HN 0.194 nan 8.290 nan 0.000 0.518 198 Y N 0.983 121.272 120.300 -0.017 0.000 2.342 198 Y HA 0.673 5.222 4.550 -0.002 0.000 0.334 198 Y C 0.866 176.769 175.900 0.006 0.000 1.067 198 Y CA -0.393 57.713 58.100 0.010 0.000 1.128 198 Y CB 1.962 40.425 38.460 0.006 0.000 1.200 198 Y HN 0.099 nan 8.280 nan 0.000 0.464 199 S N 2.665 118.456 115.700 0.151 0.000 2.448 199 S HA 0.441 4.910 4.470 -0.002 0.000 0.279 199 S C -0.810 173.869 174.600 0.132 0.000 1.195 199 S CA -0.618 57.642 58.200 0.101 0.000 1.051 199 S CB -0.343 62.895 63.200 0.062 0.000 0.948 199 S HN 0.443 nan 8.310 nan 0.000 0.493 200 V N 5.631 125.595 119.914 0.083 0.000 2.370 200 V HA 0.376 4.495 4.120 -0.002 0.000 0.279 200 V C 0.073 176.185 176.094 0.031 0.000 1.029 200 V CA -0.863 61.470 62.300 0.054 0.000 0.870 200 V CB 1.577 33.405 31.823 0.009 0.000 0.984 200 V HN 0.792 nan 8.190 nan 0.000 0.451 201 D N 3.394 123.810 120.400 0.026 0.000 2.163 201 D HA 0.580 5.219 4.640 -0.002 0.000 0.248 201 D C -0.916 175.350 176.300 -0.056 0.000 1.035 201 D CA -0.122 53.880 54.000 0.003 0.000 0.872 201 D CB 2.089 42.914 40.800 0.042 0.000 1.183 201 D HN 0.276 nan 8.370 nan 0.000 0.445 202 V N 4.550 124.434 119.914 -0.050 0.000 2.443 202 V HA 0.400 4.518 4.120 -0.002 0.000 0.293 202 V C -0.175 175.883 176.094 -0.060 0.000 1.021 202 V CA -0.853 61.406 62.300 -0.069 0.000 0.848 202 V CB 1.642 33.433 31.823 -0.054 0.000 0.998 202 V HN 0.377 nan 8.190 nan 0.000 0.424 203 K N 4.024 124.377 120.400 -0.077 0.000 2.270 203 K HA 0.705 5.024 4.320 -0.002 0.000 0.255 203 K C -0.915 175.648 176.600 -0.061 0.000 0.936 203 K CA -0.713 55.538 56.287 -0.059 0.000 0.809 203 K CB 3.025 35.492 32.500 -0.056 0.000 1.131 203 K HN 0.577 nan 8.250 nan 0.000 0.427 204 K N 1.511 121.880 120.400 -0.053 0.000 2.435 204 K HA 0.327 4.646 4.320 -0.002 0.000 0.251 204 K C -0.780 175.772 176.600 -0.079 0.000 0.954 204 K CA -0.964 55.285 56.287 -0.064 0.000 0.820 204 K CB 1.399 33.862 32.500 -0.061 0.000 1.292 204 K HN 0.519 nan 8.250 nan 0.000 0.436 205 N N 1.614 120.240 118.700 -0.123 0.000 2.614 205 N HA -0.201 4.538 4.740 -0.002 0.000 0.276 205 N C -1.325 174.118 175.510 -0.111 0.000 1.119 205 N CA 0.886 53.829 53.050 -0.178 0.000 0.742 205 N CB -1.053 37.329 38.487 -0.175 0.000 0.900 205 N HN 0.481 nan 8.380 nan 0.000 0.549 206 L N 0.013 121.190 121.223 -0.077 0.000 2.354 206 L HA 0.509 4.848 4.340 -0.002 0.000 0.269 206 L C 1.204 178.082 176.870 0.014 0.000 1.005 206 L CA -0.965 53.864 54.840 -0.019 0.000 0.819 206 L CB 1.989 44.052 42.059 0.007 0.000 1.311 206 L HN 0.316 nan 8.230 nan 0.000 0.423 207 T N -1.364 113.208 114.554 0.030 0.000 2.813 207 T HA 0.277 4.626 4.350 -0.002 0.000 0.297 207 T C 1.231 175.972 174.700 0.068 0.000 1.036 207 T CA 0.021 62.156 62.100 0.058 0.000 1.044 207 T CB 1.459 70.357 68.868 0.050 0.000 0.993 207 T HN 0.676 nan 8.240 nan 0.000 0.535 208 A N 0.953 123.820 122.820 0.079 0.000 1.978 208 A HA -0.052 4.267 4.320 -0.002 0.000 0.220 208 A C 2.676 180.296 177.584 0.061 0.000 1.170 208 A CA 2.110 54.190 52.037 0.071 0.000 0.636 208 A CB -1.405 17.634 19.000 0.066 0.000 0.810 208 A HN 0.919 nan 8.150 nan 0.000 0.448 209 S N -0.323 115.410 115.700 0.055 0.000 2.355 209 S HA -0.176 4.292 4.470 -0.002 0.000 0.222 209 S C 1.686 176.315 174.600 0.049 0.000 1.031 209 S CA 1.624 59.853 58.200 0.048 0.000 0.993 209 S CB -0.490 62.734 63.200 0.041 0.000 0.859 209 S HN 0.578 nan 8.310 nan 0.000 0.453 210 D N 1.287 121.714 120.400 0.046 0.000 2.104 210 D HA -0.103 4.536 4.640 -0.002 0.000 0.194 210 D C 2.054 178.388 176.300 0.056 0.000 0.994 210 D CA 1.298 55.324 54.000 0.042 0.000 0.830 210 D CB -0.457 40.361 40.800 0.030 0.000 0.959 210 D HN 0.453 nan 8.370 nan 0.000 0.452 211 M N 0.388 120.031 119.600 0.072 0.000 2.082 211 M HA -0.170 4.309 4.480 -0.002 0.000 0.258 211 M C 2.243 178.611 176.300 0.113 0.000 1.069 211 M CA 1.518 56.881 55.300 0.106 0.000 1.102 211 M CB -0.596 32.090 32.600 0.142 0.000 1.336 211 M HN 0.003 nan 8.290 nan 0.000 0.404 212 T N -0.006 114.603 114.554 0.092 0.000 2.708 212 T HA -0.135 4.214 4.350 -0.002 0.000 0.266 212 T C 1.772 176.528 174.700 0.092 0.000 1.037 212 T CA 2.012 64.166 62.100 0.089 0.000 1.146 212 T CB -0.543 68.366 68.868 0.068 0.000 0.865 212 T HN 0.427 nan 8.240 nan 0.000 0.435 213 T N 1.536 116.135 114.554 0.074 0.000 2.720 213 T HA -0.126 4.223 4.350 -0.002 0.000 0.268 213 T C 1.998 176.748 174.700 0.084 0.000 1.037 213 T CA 1.467 63.607 62.100 0.067 0.000 1.144 213 T CB -0.302 68.594 68.868 0.046 0.000 0.864 213 T HN 0.303 nan 8.240 nan 0.000 0.444 214 E N 0.510 120.761 120.200 0.084 0.000 2.106 214 E HA -0.020 4.329 4.350 -0.002 0.000 0.192 214 E C 1.897 178.583 176.600 0.144 0.000 0.984 214 E CA 0.546 57.000 56.400 0.091 0.000 0.806 214 E CB -0.423 29.309 29.700 0.053 0.000 0.750 214 E HN 0.250 nan 8.360 nan 0.000 0.458 215 L N 0.743 122.057 121.223 0.152 0.000 2.109 215 L HA -0.059 4.280 4.340 -0.002 0.000 0.207 215 L C 1.889 178.912 176.870 0.255 0.000 1.086 215 L CA 1.607 56.571 54.840 0.206 0.000 0.760 215 L CB -0.307 41.867 42.059 0.190 0.000 0.910 215 L HN 0.132 nan 8.230 nan 0.000 0.437 216 E N -0.796 119.530 120.200 0.209 0.000 2.058 216 E HA -0.269 4.080 4.350 -0.002 0.000 0.194 216 E C 2.199 179.002 176.600 0.338 0.000 0.997 216 E CA 1.279 57.832 56.400 0.255 0.000 0.801 216 E CB -0.282 29.524 29.700 0.178 0.000 0.746 216 E HN 0.588 nan 8.360 nan 0.000 0.450 217 A N 0.844 123.794 122.820 0.216 0.000 1.877 217 A HA -0.209 4.110 4.320 -0.002 0.000 0.216 217 A C 2.000 179.737 177.584 0.256 0.000 1.186 217 A CA 1.236 53.381 52.037 0.180 0.000 0.620 217 A CB -0.793 18.277 19.000 0.115 0.000 0.822 217 A HN 0.330 nan 8.150 nan 0.000 0.443 218 F N 0.979 121.012 119.950 0.138 0.000 2.095 218 F HA -0.124 4.401 4.527 -0.002 0.000 0.298 218 F C 2.545 178.501 175.800 0.259 0.000 1.104 218 F CA 1.256 59.354 58.000 0.163 0.000 1.232 218 F CB -0.445 38.634 39.000 0.131 0.000 0.987 218 F HN 0.244 nan 8.300 nan 0.000 0.475 219 A N -1.091 121.888 122.820 0.265 0.000 2.019 219 A HA -0.233 4.086 4.320 -0.002 0.000 0.219 219 A C 1.655 179.242 177.584 0.005 0.000 1.164 219 A CA 1.983 54.066 52.037 0.077 0.000 0.644 219 A CB -1.185 17.842 19.000 0.045 0.000 0.805 219 A HN 0.624 nan 8.150 nan 0.000 0.449 220 H N -0.764 118.340 119.070 0.056 0.000 2.551 220 H HA 0.149 4.704 4.556 -0.002 0.000 0.266 220 H C 0.342 175.665 175.328 -0.009 0.000 0.964 220 H CA -0.021 56.044 56.048 0.029 0.000 1.180 220 H CB 0.167 29.945 29.762 0.026 0.000 1.408 220 H HN 0.172 nan 8.280 nan 0.000 0.563 221 R N 2.493 123.008 120.500 0.024 0.000 2.488 221 R HA -0.045 4.294 4.340 -0.002 0.000 0.317 221 R C -1.746 174.464 176.300 -0.150 0.000 0.941 221 R CA -0.766 55.243 56.100 -0.151 0.000 1.076 221 R CB -0.016 30.011 30.300 -0.455 0.000 0.917 221 R HN 0.358 nan 8.270 nan 0.000 0.407 222 P HA -0.110 nan 4.420 nan 0.000 0.225 222 P C 0.304 177.554 177.300 -0.083 0.000 1.148 222 P CA 0.950 64.019 63.100 -0.052 0.000 0.779 222 P CB 0.369 32.052 31.700 -0.028 0.000 0.780 223 E N -1.020 119.082 120.200 -0.164 0.000 2.267 223 E HA -0.198 4.151 4.350 -0.002 0.000 0.197 223 E C 1.967 178.485 176.600 -0.137 0.000 0.998 223 E CA 0.874 57.176 56.400 -0.163 0.000 0.830 223 E CB -0.700 28.876 29.700 -0.207 0.000 0.751 223 E HN 0.433 nan 8.360 nan 0.000 0.491 224 H N 0.494 119.502 119.070 -0.103 0.000 2.421 224 H HA -0.024 4.531 4.556 -0.001 0.000 0.298 224 H C 1.743 177.035 175.328 -0.059 0.000 1.087 224 H CA 1.048 57.036 56.048 -0.101 0.000 1.330 224 H CB 0.065 29.734 29.762 -0.156 0.000 1.388 224 H HN 0.135 nan 8.280 nan 0.000 0.526 225 K N 0.197 120.633 120.400 0.060 0.000 2.103 225 K HA -0.082 4.237 4.320 -0.002 0.000 0.207 225 K C 1.273 177.886 176.600 0.022 0.000 1.048 225 K CA 1.702 58.006 56.287 0.029 0.000 0.930 225 K CB 0.109 32.617 32.500 0.012 0.000 0.716 225 K HN 0.336 nan 8.250 nan 0.000 0.444 226 T N -2.092 112.469 114.554 0.012 0.000 3.258 226 T HA 0.189 4.538 4.350 -0.002 0.000 0.263 226 T C 0.077 174.784 174.700 0.012 0.000 0.983 226 T CA -0.618 61.486 62.100 0.007 0.000 0.907 226 T CB 0.560 69.424 68.868 -0.007 0.000 1.096 226 T HN -0.109 nan 8.240 nan 0.000 0.556 227 S N 1.099 116.821 115.700 0.037 0.000 2.648 227 S HA 0.497 4.966 4.470 -0.002 0.000 0.305 227 S C -0.089 174.546 174.600 0.057 0.000 1.094 227 S CA -0.605 57.628 58.200 0.054 0.000 0.983 227 S CB 1.434 64.706 63.200 0.120 0.000 1.101 227 S HN 0.450 nan 8.310 nan 0.000 0.514 228 D N 0.283 120.719 120.400 0.060 0.000 2.398 228 D HA 0.260 4.898 4.640 -0.002 0.000 0.210 228 D C 0.185 176.516 176.300 0.051 0.000 1.094 228 D CA 0.087 54.123 54.000 0.060 0.000 0.839 228 D CB 0.096 40.938 40.800 0.070 0.000 0.963 228 D HN 0.490 nan 8.370 nan 0.000 0.506 229 S N -2.593 113.168 115.700 0.101 0.000 2.688 229 S HA 0.553 5.022 4.470 -0.002 0.000 0.269 229 S C -1.042 173.720 174.600 0.270 0.000 1.060 229 S CA -0.853 57.415 58.200 0.113 0.000 0.844 229 S CB 1.703 65.012 63.200 0.182 0.000 1.095 229 S HN 0.031 nan 8.310 nan 0.000 0.466 230 T N 0.347 114.991 114.554 0.150 0.000 2.889 230 T HA 0.715 5.064 4.350 -0.002 0.000 0.315 230 T C -2.197 172.474 174.700 -0.048 0.000 1.291 230 T CA -0.450 61.786 62.100 0.226 0.000 1.028 230 T CB 0.879 69.879 68.868 0.220 0.000 1.235 230 T HN 0.513 nan 8.240 nan 0.000 0.491 231 F N 2.955 122.805 119.950 -0.166 0.000 2.507 231 F HA 0.681 5.207 4.527 -0.002 0.000 0.325 231 F C -0.578 175.094 175.800 -0.212 0.000 1.116 231 F CA -1.060 56.794 58.000 -0.242 0.000 0.930 231 F CB 1.743 40.498 39.000 -0.409 0.000 1.146 231 F HN 0.191 nan 8.300 nan 0.000 0.447 232 L N 4.704 125.870 121.223 -0.095 0.000 2.325 232 L HA 0.591 4.930 4.340 -0.002 0.000 0.281 232 L C -0.725 175.988 176.870 -0.262 0.000 1.004 232 L CA -0.737 53.937 54.840 -0.278 0.000 0.823 232 L CB 1.474 43.415 42.059 -0.197 0.000 1.236 232 L HN 0.265 nan 8.230 nan 0.000 0.415 233 V N 4.229 123.891 119.914 -0.419 0.000 2.409 233 V HA 0.508 4.627 4.120 -0.002 0.000 0.291 233 V C -0.512 175.292 176.094 -0.484 0.000 1.020 233 V CA -0.580 61.557 62.300 -0.272 0.000 0.848 233 V CB 1.609 33.338 31.823 -0.157 0.000 0.990 233 V HN 0.389 nan 8.190 nan 0.000 0.430 234 F N 4.602 124.527 119.950 -0.042 0.000 2.482 234 F HA 0.762 5.288 4.527 -0.001 0.000 0.331 234 F C 0.139 175.936 175.800 -0.005 0.000 1.115 234 F CA -0.652 57.332 58.000 -0.026 0.000 0.955 234 F CB 1.917 40.904 39.000 -0.022 0.000 1.136 234 F HN 0.263 nan 8.300 nan 0.000 0.452 235 M N 3.528 123.225 119.600 0.161 0.000 2.165 235 M HA 0.549 5.027 4.480 -0.002 0.000 0.283 235 M C -0.599 175.799 176.300 0.163 0.000 0.978 235 M CA -0.294 55.081 55.300 0.125 0.000 0.948 235 M CB 2.211 34.852 32.600 0.069 0.000 1.599 235 M HN 0.616 nan 8.290 nan 0.000 0.450 236 S N 0.241 116.048 115.700 0.179 0.000 2.655 236 S HA 0.400 4.869 4.470 -0.002 0.000 0.266 236 S C -1.688 173.021 174.600 0.183 0.000 1.149 236 S CA -0.709 57.661 58.200 0.283 0.000 0.818 236 S CB 1.173 64.559 63.200 0.310 0.000 1.130 236 S HN 0.845 nan 8.310 nan 0.000 0.476 237 H N -0.298 118.790 119.070 0.030 0.000 2.771 237 H HA 0.542 5.097 4.556 -0.002 0.000 0.364 237 H C 0.338 175.597 175.328 -0.114 0.000 1.133 237 H CA 1.786 57.737 56.048 -0.161 0.000 1.423 237 H CB 0.670 30.145 29.762 -0.479 0.000 1.425 237 H HN 0.812 nan 8.280 nan 0.000 0.606 238 G N 3.195 111.720 108.800 -0.458 0.000 2.690 238 G HA2 0.505 4.464 3.960 -0.002 0.000 0.293 238 G HA3 0.505 4.464 3.960 -0.002 0.000 0.293 238 G C -1.196 173.507 174.900 -0.327 0.000 1.399 238 G CA -0.452 44.479 45.100 -0.281 0.000 0.890 238 G HN 0.843 nan 8.290 nan 0.000 0.485 239 I N -2.151 118.298 120.570 -0.201 0.000 3.445 239 I HA 0.711 4.880 4.170 -0.002 0.000 0.303 239 I C 1.424 177.484 176.117 -0.097 0.000 1.129 239 I CA -1.334 59.885 61.300 -0.134 0.000 0.989 239 I CB 1.975 39.923 38.000 -0.087 0.000 1.314 239 I HN 0.511 nan 8.210 nan 0.000 0.488 240 R N 1.098 121.561 120.500 -0.062 0.000 2.091 240 R HA -0.154 4.185 4.340 -0.002 0.000 0.238 240 R C 1.672 177.943 176.300 -0.049 0.000 1.136 240 R CA 2.268 58.338 56.100 -0.050 0.000 0.959 240 R CB -0.546 29.734 30.300 -0.033 0.000 0.856 240 R HN 0.785 nan 8.270 nan 0.000 0.437 241 E N -1.027 119.147 120.200 -0.043 0.000 2.085 241 E HA 0.074 4.423 4.350 -0.002 0.000 0.194 241 E C 0.839 177.407 176.600 -0.054 0.000 0.994 241 E CA 1.484 57.861 56.400 -0.038 0.000 0.801 241 E CB -0.076 29.612 29.700 -0.020 0.000 0.743 241 E HN 0.554 nan 8.360 nan 0.000 0.453 242 G N -1.477 107.277 108.800 -0.076 0.000 2.360 242 G HA2 0.281 4.240 3.960 -0.002 0.000 0.276 242 G HA3 0.281 4.240 3.960 -0.002 0.000 0.276 242 G C -1.398 173.435 174.900 -0.111 0.000 1.256 242 G CA -0.863 44.183 45.100 -0.090 0.000 0.890 242 G HN 0.001 nan 8.290 nan 0.000 0.486 243 I N 0.718 121.223 120.570 -0.109 0.000 2.396 243 I HA 0.348 4.517 4.170 -0.002 0.000 0.292 243 I C 0.240 176.330 176.117 -0.046 0.000 0.999 243 I CA -0.547 60.706 61.300 -0.078 0.000 1.310 243 I CB 1.416 39.367 38.000 -0.082 0.000 1.404 243 I HN 0.414 nan 8.210 nan 0.000 0.496 244 C N 5.347 124.639 119.300 -0.013 0.000 2.499 244 C HA 0.472 4.931 4.460 -0.002 0.000 0.386 244 C C 1.180 176.307 174.990 0.227 0.000 1.293 244 C CA -0.702 58.332 59.018 0.027 0.000 1.884 244 C CB -0.473 27.257 27.740 -0.017 0.000 2.509 244 C HN 0.936 nan 8.230 nan 0.000 0.566 245 G N 2.177 111.101 108.800 0.207 0.000 2.599 245 G HA2 0.276 4.235 3.960 -0.002 0.000 0.264 245 G HA3 0.276 4.235 3.960 -0.002 0.000 0.264 245 G C 0.902 175.996 174.900 0.324 0.000 1.200 245 G CA -0.427 44.803 45.100 0.216 0.000 0.896 245 G HN 0.944 nan 8.290 nan 0.000 0.536 246 K N -0.561 119.937 120.400 0.163 0.000 2.211 246 K HA -0.067 4.252 4.320 -0.002 0.000 0.204 246 K C 1.539 178.278 176.600 0.232 0.000 1.047 246 K CA 1.403 57.748 56.287 0.096 0.000 0.935 246 K CB -0.028 32.403 32.500 -0.115 0.000 0.728 246 K HN 0.389 nan 8.250 nan 0.000 0.452 247 K N 0.487 120.996 120.400 0.183 0.000 2.404 247 K HA -0.007 4.312 4.320 -0.002 0.000 0.194 247 K C -0.163 176.525 176.600 0.148 0.000 1.023 247 K CA -0.179 56.191 56.287 0.138 0.000 1.094 247 K CB -0.060 32.489 32.500 0.083 0.000 0.841 247 K HN 0.296 nan 8.250 nan 0.000 0.523 248 H N 1.485 120.629 119.070 0.124 0.000 3.001 248 H HA 0.029 4.583 4.556 -0.002 0.000 0.334 248 H C -0.193 175.149 175.328 0.024 0.000 1.034 248 H CA 0.244 56.334 56.048 0.070 0.000 1.420 248 H CB 0.522 30.327 29.762 0.073 0.000 1.405 248 H HN 0.075 nan 8.280 nan 0.000 0.593 249 S N 1.978 117.281 115.700 -0.663 0.000 2.607 249 S HA 0.167 4.636 4.470 -0.002 0.000 0.273 249 S C 0.712 174.939 174.600 -0.622 0.000 1.148 249 S CA -0.706 57.191 58.200 -0.506 0.000 0.833 249 S CB 1.674 64.749 63.200 -0.209 0.000 1.130 249 S HN 0.819 nan 8.310 nan 0.000 0.470 250 E N 0.202 120.222 120.200 -0.301 0.000 2.153 250 E HA -0.170 4.179 4.350 -0.002 0.000 0.194 250 E C 1.667 178.197 176.600 -0.116 0.000 0.988 250 E CA 1.371 57.680 56.400 -0.152 0.000 0.811 250 E CB -0.091 29.576 29.700 -0.054 0.000 0.746 250 E HN 0.655 nan 8.360 nan 0.000 0.466 251 Q N -0.552 119.179 119.800 -0.114 0.000 1.967 251 Q HA -0.042 4.297 4.340 -0.002 0.000 0.202 251 Q C 0.057 176.013 176.000 -0.073 0.000 0.985 251 Q CA 1.026 56.785 55.803 -0.074 0.000 0.839 251 Q CB 0.406 29.108 28.738 -0.060 0.000 0.906 251 Q HN 0.042 nan 8.270 nan 0.000 0.423 252 V N 2.289 122.143 119.914 -0.101 0.000 2.325 252 V HA 0.314 4.433 4.120 -0.002 0.000 0.280 252 V C -2.437 173.595 176.094 -0.103 0.000 1.016 252 V CA -1.910 60.349 62.300 -0.069 0.000 0.818 252 V CB 1.121 32.922 31.823 -0.037 0.000 1.019 252 V HN 0.109 nan 8.190 nan 0.000 0.434 253 P HA 0.218 nan 4.420 nan 0.000 0.268 253 P C -0.690 176.722 177.300 0.187 0.000 1.205 253 P CA 0.071 63.231 63.100 0.100 0.000 0.771 253 P CB 0.577 32.371 31.700 0.156 0.000 0.858 254 D N 3.382 124.009 120.400 0.377 0.000 2.363 254 D HA 0.299 4.938 4.640 -0.002 0.000 0.258 254 D C -1.285 175.125 176.300 0.183 0.000 1.259 254 D CA -0.130 54.004 54.000 0.224 0.000 0.921 254 D CB -0.120 40.805 40.800 0.207 0.000 1.201 254 D HN -0.008 nan 8.370 nan 0.000 0.524 255 I N 2.840 123.475 120.570 0.108 0.000 2.498 255 I HA 0.373 4.542 4.170 -0.002 0.000 0.290 255 I C -0.647 175.479 176.117 0.015 0.000 1.032 255 I CA -1.016 60.301 61.300 0.029 0.000 1.073 255 I CB 1.630 39.633 38.000 0.005 0.000 1.251 255 I HN 0.300 nan 8.210 nan 0.000 0.426 256 L N 6.522 127.737 121.223 -0.013 0.000 2.272 256 L HA 0.404 4.742 4.340 -0.002 0.000 0.289 256 L C 0.022 176.844 176.870 -0.080 0.000 1.032 256 L CA 0.054 54.871 54.840 -0.039 0.000 0.810 256 L CB 0.916 42.943 42.059 -0.053 0.000 1.205 256 L HN 0.548 nan 8.230 nan 0.000 0.422 257 Q N 2.850 122.616 119.800 -0.057 0.000 2.293 257 Q HA 0.113 4.452 4.340 -0.002 0.000 0.251 257 Q C 0.775 176.735 176.000 -0.068 0.000 0.930 257 Q CA -0.545 55.224 55.803 -0.057 0.000 0.893 257 Q CB 1.813 30.535 28.738 -0.027 0.000 1.215 257 Q HN 0.720 nan 8.270 nan 0.000 0.425 258 L N 3.528 124.716 121.223 -0.058 0.000 2.127 258 L HA -0.244 4.094 4.340 -0.002 0.000 0.211 258 L C 1.526 178.484 176.870 0.147 0.000 1.089 258 L CA 1.975 56.826 54.840 0.018 0.000 0.757 258 L CB -0.629 41.453 42.059 0.038 0.000 0.899 258 L HN 0.682 nan 8.230 nan 0.000 0.434 259 N N -0.653 118.075 118.700 0.047 0.000 2.104 259 N HA -0.163 4.576 4.740 -0.002 0.000 0.190 259 N C 1.819 177.385 175.510 0.093 0.000 1.024 259 N CA 1.572 54.649 53.050 0.045 0.000 0.853 259 N CB -0.229 38.251 38.487 -0.011 0.000 1.008 259 N HN 0.497 nan 8.380 nan 0.000 0.424 260 A N 0.305 123.157 122.820 0.052 0.000 1.898 260 A HA -0.070 4.249 4.320 -0.002 0.000 0.216 260 A C 2.186 179.806 177.584 0.060 0.000 1.181 260 A CA 1.015 53.080 52.037 0.047 0.000 0.620 260 A CB -0.701 18.311 19.000 0.021 0.000 0.819 260 A HN 0.337 nan 8.150 nan 0.000 0.442 261 I N -1.829 118.762 120.570 0.035 0.000 2.163 261 I HA -0.272 3.897 4.170 -0.002 0.000 0.243 261 I C 2.287 178.410 176.117 0.011 0.000 1.085 261 I CA 1.530 62.829 61.300 -0.003 0.000 1.347 261 I CB -0.491 37.420 38.000 -0.149 0.000 1.044 261 I HN 0.284 nan 8.210 nan 0.000 0.408 262 F N 0.484 120.421 119.950 -0.021 0.000 2.134 262 F HA -0.237 4.289 4.527 -0.001 0.000 0.299 262 F C 2.975 178.774 175.800 -0.003 0.000 1.097 262 F CA 1.853 59.846 58.000 -0.012 0.000 1.264 262 F CB -0.735 38.251 39.000 -0.023 0.000 1.001 262 F HN -0.006 nan 8.300 nan 0.000 0.479 263 S N 0.010 115.817 115.700 0.179 0.000 2.359 263 S HA -0.234 4.235 4.470 -0.002 0.000 0.224 263 S C 2.053 176.694 174.600 0.068 0.000 1.035 263 S CA 1.464 59.724 58.200 0.101 0.000 1.018 263 S CB -0.287 62.959 63.200 0.077 0.000 0.876 263 S HN 0.331 nan 8.310 nan 0.000 0.448 264 M N 0.342 119.982 119.600 0.066 0.000 2.476 264 M HA 0.082 4.561 4.480 -0.002 0.000 0.262 264 M C 0.786 177.108 176.300 0.038 0.000 1.079 264 M CA 0.728 56.066 55.300 0.063 0.000 1.104 264 M CB 0.022 32.676 32.600 0.090 0.000 1.409 264 M HN 0.283 nan 8.290 nan 0.000 0.467 265 L N 0.530 121.761 121.223 0.013 0.000 2.808 265 L HA 0.141 4.480 4.340 -0.002 0.000 0.246 265 L C 0.510 177.355 176.870 -0.043 0.000 1.153 265 L CA 0.094 54.916 54.840 -0.031 0.000 0.956 265 L CB -1.111 40.909 42.059 -0.065 0.000 1.270 265 L HN 0.332 nan 8.230 nan 0.000 0.528 266 N N -1.127 117.572 118.700 -0.002 0.000 2.294 266 N HA -0.040 4.699 4.740 -0.002 0.000 0.248 266 N C 0.957 176.459 175.510 -0.013 0.000 1.300 266 N CA 0.195 53.252 53.050 0.012 0.000 0.925 266 N CB 0.175 38.691 38.487 0.049 0.000 1.188 266 N HN -0.161 nan 8.380 nan 0.000 0.512 267 T N -0.784 113.768 114.554 -0.003 0.000 2.833 267 T HA -0.150 4.199 4.350 -0.002 0.000 0.269 267 T C 1.458 176.148 174.700 -0.018 0.000 1.054 267 T CA 1.437 63.529 62.100 -0.013 0.000 1.135 267 T CB -0.202 68.666 68.868 0.001 0.000 0.869 267 T HN 0.622 nan 8.240 nan 0.000 0.466 268 K N 0.973 121.368 120.400 -0.008 0.000 2.031 268 K HA -0.031 4.288 4.320 -0.002 0.000 0.205 268 K C 1.888 178.472 176.600 -0.027 0.000 1.049 268 K CA 1.082 57.364 56.287 -0.009 0.000 0.939 268 K CB 0.017 32.520 32.500 0.005 0.000 0.717 268 K HN 0.166 nan 8.250 nan 0.000 0.438 269 N N -0.442 118.240 118.700 -0.030 0.000 2.424 269 N HA -0.049 4.690 4.740 -0.002 0.000 0.178 269 N C 0.042 175.472 175.510 -0.132 0.000 1.060 269 N CA 0.485 53.502 53.050 -0.055 0.000 0.901 269 N CB 0.408 38.891 38.487 -0.007 0.000 0.979 269 N HN 0.129 nan 8.380 nan 0.000 0.451 270 C N 2.688 121.924 119.300 -0.107 0.000 3.495 270 C HA 0.341 4.800 4.460 -0.002 0.000 0.201 270 C C -1.574 173.351 174.990 -0.107 0.000 1.408 270 C CA -1.529 57.406 59.018 -0.138 0.000 1.367 270 C CB 0.023 27.682 27.740 -0.135 0.000 1.845 270 C HN 0.135 nan 8.230 nan 0.000 0.500 271 P HA -0.065 nan 4.420 nan 0.000 0.222 271 P C 1.444 178.715 177.300 -0.049 0.000 1.147 271 P CA 1.266 64.333 63.100 -0.055 0.000 0.790 271 P CB 0.186 31.862 31.700 -0.041 0.000 0.780 272 S N -0.420 115.245 115.700 -0.058 0.000 2.447 272 S HA 0.039 4.508 4.470 -0.002 0.000 0.233 272 S C 1.577 176.147 174.600 -0.049 0.000 1.006 272 S CA 0.679 58.860 58.200 -0.031 0.000 0.957 272 S CB -0.561 62.642 63.200 0.005 0.000 0.773 272 S HN 0.195 nan 8.310 nan 0.000 0.507 273 L N 0.907 122.065 121.223 -0.108 0.000 2.700 273 L HA 0.241 4.580 4.340 -0.002 0.000 0.234 273 L C 0.685 177.507 176.870 -0.079 0.000 1.156 273 L CA -0.155 54.609 54.840 -0.128 0.000 0.946 273 L CB 0.032 41.944 42.059 -0.245 0.000 1.216 273 L HN 0.092 nan 8.230 nan 0.000 0.493 274 K N 1.414 121.786 120.400 -0.046 0.000 2.511 274 K HA -0.118 4.201 4.320 -0.002 0.000 0.280 274 K C 0.003 176.607 176.600 0.007 0.000 1.008 274 K CA 0.560 56.837 56.287 -0.016 0.000 1.050 274 K CB 0.342 32.839 32.500 -0.006 0.000 0.889 274 K HN 0.147 nan 8.250 nan 0.000 0.484 275 D N 1.388 121.808 120.400 0.033 0.000 3.046 275 D HA -0.164 4.475 4.640 -0.002 0.000 0.210 275 D C -0.924 175.432 176.300 0.093 0.000 1.124 275 D CA 1.326 55.380 54.000 0.091 0.000 0.986 275 D CB -0.620 40.234 40.800 0.090 0.000 1.118 275 D HN 0.597 nan 8.370 nan 0.000 0.416 276 K N 0.555 120.939 120.400 -0.026 0.000 2.259 276 K HA 0.475 4.794 4.320 -0.002 0.000 0.252 276 K C -2.594 173.822 176.600 -0.306 0.000 0.936 276 K CA -1.721 54.482 56.287 -0.140 0.000 0.810 276 K CB 2.018 34.469 32.500 -0.082 0.000 1.143 276 K HN -0.190 nan 8.250 nan 0.000 0.427 277 P HA 0.049 nan 4.420 nan 0.000 0.267 277 P C -1.291 175.796 177.300 -0.356 0.000 1.205 277 P CA -0.140 62.604 63.100 -0.593 0.000 0.765 277 P CB 0.421 31.660 31.700 -0.769 0.000 0.828 278 K N 2.204 122.421 120.400 -0.305 0.000 2.425 278 K HA 0.424 4.743 4.320 -0.002 0.000 0.259 278 K C -0.903 175.492 176.600 -0.342 0.000 0.978 278 K CA -0.807 55.308 56.287 -0.288 0.000 0.883 278 K CB 1.508 33.873 32.500 -0.225 0.000 1.110 278 K HN 0.149 nan 8.250 nan 0.000 0.436 279 V N 5.283 124.901 119.914 -0.494 0.000 2.370 279 V HA 0.388 4.507 4.120 -0.002 0.000 0.279 279 V C -0.079 175.815 176.094 -0.335 0.000 1.029 279 V CA -0.716 61.268 62.300 -0.527 0.000 0.870 279 V CB 0.840 32.041 31.823 -1.036 0.000 0.984 279 V HN 0.641 nan 8.190 nan 0.000 0.451 280 I N 6.043 126.499 120.570 -0.190 0.000 2.362 280 I HA 0.459 4.628 4.170 -0.002 0.000 0.289 280 I C -0.643 175.489 176.117 0.024 0.000 0.994 280 I CA -0.365 60.899 61.300 -0.060 0.000 1.158 280 I CB 1.495 39.430 38.000 -0.109 0.000 1.315 280 I HN 0.339 nan 8.210 nan 0.000 0.451 281 I N 7.555 128.175 120.570 0.084 0.000 2.378 281 I HA 0.470 4.638 4.170 -0.002 0.000 0.291 281 I C -0.212 175.995 176.117 0.151 0.000 0.992 281 I CA -0.496 60.861 61.300 0.095 0.000 1.154 281 I CB 1.734 39.784 38.000 0.083 0.000 1.315 281 I HN 0.451 nan 8.210 nan 0.000 0.448 282 I N 5.356 125.997 120.570 0.118 0.000 2.439 282 I HA 0.192 4.361 4.170 -0.002 0.000 0.283 282 I C -0.292 175.868 176.117 0.072 0.000 1.023 282 I CA -0.763 60.612 61.300 0.125 0.000 1.100 282 I CB 1.895 39.940 38.000 0.076 0.000 1.238 282 I HN 0.469 nan 8.210 nan 0.000 0.445 283 Q N 6.454 126.300 119.800 0.077 0.000 2.421 283 Q HA 0.773 5.112 4.340 -0.002 0.000 0.242 283 Q C -1.171 174.852 176.000 0.039 0.000 1.024 283 Q CA -0.228 55.602 55.803 0.046 0.000 0.891 283 Q CB 1.227 29.992 28.738 0.044 0.000 1.222 283 Q HN 0.764 nan 8.270 nan 0.000 0.483 284 A N 2.656 125.476 122.820 0.000 0.000 2.599 284 A HA 0.504 4.823 4.320 -0.002 0.000 0.294 284 A C -0.807 176.723 177.584 -0.090 0.000 1.055 284 A CA -0.801 51.209 52.037 -0.046 0.000 0.683 284 A CB 0.530 19.504 19.000 -0.044 0.000 1.278 284 A HN 0.717 nan 8.150 nan 0.000 0.412 285 C N 0.480 119.680 119.300 -0.167 0.000 2.703 285 C HA 0.351 4.810 4.460 -0.002 0.000 0.411 285 C C 1.467 176.366 174.990 -0.151 0.000 1.290 285 C CA 0.164 59.078 59.018 -0.173 0.000 2.054 285 C CB -0.308 27.274 27.740 -0.264 0.000 2.732 285 C HN 0.779 nan 8.230 nan 0.000 0.650 286 R N 1.283 121.718 120.500 -0.109 0.000 2.700 286 R HA 0.447 4.786 4.340 -0.002 0.000 0.399 286 R C 0.402 176.655 176.300 -0.078 0.000 1.115 286 R CA 0.340 56.387 56.100 -0.089 0.000 1.058 286 R CB 0.356 30.618 30.300 -0.062 0.000 1.389 286 R HN 1.057 nan 8.270 nan 0.000 0.582 287 G N 0.245 108.989 108.800 -0.093 0.000 2.354 287 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.582 287 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.582 287 G C -0.971 173.893 174.900 -0.060 0.000 1.316 287 G CA -0.780 44.283 45.100 -0.062 0.000 0.995 287 G HN 0.116 nan 8.290 nan 0.000 0.573 288 D N -0.224 120.158 120.400 -0.030 0.000 2.395 288 D HA 0.214 4.853 4.640 -0.002 0.000 0.213 288 D C 1.174 177.470 176.300 -0.007 0.000 1.110 288 D CA 0.638 54.628 54.000 -0.017 0.000 0.835 288 D CB 0.942 41.747 40.800 0.007 0.000 0.965 288 D HN 0.417 nan 8.370 nan 0.000 0.505 289 S N 1.407 117.101 115.700 -0.011 0.000 2.564 289 S HA 0.149 4.618 4.470 -0.002 0.000 0.278 289 S C -1.260 173.333 174.600 -0.012 0.000 1.333 289 S CA -1.013 57.185 58.200 -0.004 0.000 1.048 289 S CB 1.407 64.603 63.200 -0.007 0.000 0.900 289 S HN -0.132 nan 8.310 nan 0.000 0.505 290 P HA 0.154 nan 4.420 nan 0.000 0.225 290 P C 0.783 178.055 177.300 -0.047 0.000 1.148 290 P CA 1.025 64.115 63.100 -0.017 0.000 0.779 290 P CB -0.262 31.440 31.700 0.003 0.000 0.780 291 G N -0.647 108.124 108.800 -0.049 0.000 2.182 291 G HA2 -0.079 3.879 3.960 -0.002 0.000 0.248 291 G HA3 -0.079 3.879 3.960 -0.002 0.000 0.248 291 G C 0.053 174.896 174.900 -0.095 0.000 1.042 291 G CA 0.019 45.083 45.100 -0.060 0.000 0.775 291 G HN 0.581 nan 8.290 nan 0.000 0.501 292 V N -3.628 116.204 119.914 -0.136 0.000 3.040 292 V HA 0.944 5.063 4.120 -0.002 0.000 0.312 292 V C -0.072 175.875 176.094 -0.245 0.000 1.115 292 V CA -0.811 61.344 62.300 -0.241 0.000 0.998 292 V CB 2.219 33.785 31.823 -0.427 0.000 1.042 292 V HN 1.292 nan 8.190 nan 0.000 0.433 293 V N 2.071 121.827 119.914 -0.264 0.000 2.876 293 V HA 0.719 4.838 4.120 -0.002 0.000 0.312 293 V C -1.555 174.417 176.094 -0.203 0.000 1.085 293 V CA -0.621 61.586 62.300 -0.156 0.000 0.945 293 V CB 2.176 34.000 31.823 0.001 0.000 1.017 293 V HN 1.002 nan 8.190 nan 0.000 0.428 294 W N 5.999 127.346 121.300 0.078 0.000 2.438 294 W HA 0.704 5.363 4.660 -0.002 0.000 0.324 294 W C -0.426 176.175 176.519 0.136 0.000 1.119 294 W CA -0.472 56.892 57.345 0.030 0.000 1.221 294 W CB 1.386 30.831 29.460 -0.025 0.000 1.253 294 W HN 0.609 nan 8.180 nan 0.000 0.555 295 F N 0.356 120.453 119.950 0.244 0.000 2.601 295 F HA 0.639 5.164 4.527 -0.002 0.000 0.309 295 F C -0.721 175.161 175.800 0.136 0.000 1.089 295 F CA -2.215 55.870 58.000 0.142 0.000 0.940 295 F CB 1.060 40.105 39.000 0.075 0.000 1.273 295 F HN 0.338 nan 8.300 nan 0.000 0.450 296 K N 1.245 121.775 120.400 0.216 0.000 2.205 296 K HA 0.699 5.018 4.320 -0.002 0.000 0.279 296 K C -1.466 175.214 176.600 0.133 0.000 1.027 296 K CA -0.177 56.166 56.287 0.094 0.000 0.932 296 K CB 1.274 33.820 32.500 0.076 0.000 1.032 296 K HN 0.997 nan 8.250 nan 0.000 0.466 297 D N 0.000 120.426 120.400 0.043 0.000 6.856 297 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 297 D CA 0.000 54.038 54.000 0.064 0.000 0.868 297 D CB 0.000 40.885 40.800 0.142 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683