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 3f01_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSPGIGGGGG GILDSMVXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXE KLGKLQYSLD DATA SEQUENCE YDFQNNQLLV GIIQAAELPA LDMGGTSDPY VKVFLLPDKK KKFETKVHRK DATA SEQUENCE TLNPVFNEQF TFKVPYSELG GKTLVMAVYD FDRFSKHDII GEFKVPMNTV DATA SEQUENCE DFGHVTEEWR DLQSA 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.977 3.960 0.029 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 1.232 116.933 115.700 0.001 0.000 2.567 2 S HA 0.592 5.079 4.470 0.029 0.000 0.270 2 S C -1.748 172.852 174.600 0.001 0.000 1.152 2 S CA -0.717 57.484 58.200 0.001 0.000 0.835 2 S CB 1.784 64.985 63.200 0.001 0.000 1.115 2 S HN 0.298 nan 8.310 nan 0.000 0.459 3 P HA 0.104 nan 4.420 nan 0.000 0.218 3 P C 0.877 178.178 177.300 0.001 0.000 1.146 3 P CA 1.542 64.642 63.100 0.001 0.000 0.813 3 P CB -0.196 31.505 31.700 0.001 0.000 0.778 4 G N -1.144 107.657 108.800 0.001 0.000 2.171 4 G HA2 -0.263 3.715 3.960 0.029 0.000 0.238 4 G HA3 -0.263 3.715 3.960 0.029 0.000 0.238 4 G C 0.784 175.685 174.900 0.001 0.000 1.039 4 G CA 0.204 45.305 45.100 0.001 0.000 0.759 4 G HN 0.343 nan 8.290 nan 0.000 0.501 5 I N 0.340 120.910 120.570 0.001 0.000 2.252 5 I HA 0.094 4.282 4.170 0.029 0.000 0.245 5 I C 2.003 178.120 176.117 0.001 0.000 1.102 5 I CA 1.498 62.798 61.300 0.001 0.000 1.385 5 I CB -0.210 37.790 38.000 0.001 0.000 1.064 5 I HN 0.392 nan 8.210 nan 0.000 0.414 6 G N -0.934 107.866 108.800 0.001 0.000 2.441 6 G HA2 0.519 4.496 3.960 0.029 0.000 0.334 6 G HA3 0.519 4.496 3.960 0.029 0.000 0.334 6 G C 0.317 175.218 174.900 0.001 0.000 1.161 6 G CA 0.235 45.336 45.100 0.001 0.000 0.935 6 G HN 0.352 nan 8.290 nan 0.000 0.488 7 G N -1.201 107.600 108.800 0.001 0.000 3.685 7 G HA2 0.461 4.438 3.960 0.029 0.000 0.215 7 G HA3 0.461 4.438 3.960 0.029 0.000 0.215 7 G C 1.025 175.925 174.900 0.001 0.000 0.987 7 G CA 1.107 46.208 45.100 0.001 0.000 0.884 7 G HN 2.413 nan 8.290 nan 0.000 0.406 8 G N -0.187 108.614 108.800 0.001 0.000 2.682 8 G HA2 0.454 4.431 3.960 0.029 0.000 0.256 8 G HA3 0.454 4.431 3.960 0.029 0.000 0.256 8 G C 1.047 175.947 174.900 0.001 0.000 1.333 8 G CA 1.308 46.409 45.100 0.001 0.000 0.904 8 G HN 2.643 nan 8.290 nan 0.000 0.569 9 G N -3.340 105.460 108.800 0.000 0.000 2.348 9 G HA2 0.609 4.587 3.960 0.029 0.000 0.606 9 G HA3 0.609 4.587 3.960 0.029 0.000 0.606 9 G C 1.013 175.913 174.900 -0.000 0.000 1.466 9 G CA 0.769 45.869 45.100 0.000 0.000 0.950 9 G HN 3.029 nan 8.290 nan 0.000 0.657 10 G N -0.764 108.035 108.800 -0.000 0.000 2.420 10 G HA2 0.010 3.988 3.960 0.029 0.000 0.221 10 G HA3 0.010 3.988 3.960 0.029 0.000 0.221 10 G C 2.008 176.908 174.900 0.000 0.000 1.117 10 G CA 1.431 46.531 45.100 0.000 0.000 0.657 10 G HN 2.372 nan 8.290 nan 0.000 0.512 11 G N 0.751 109.551 108.800 0.001 0.000 2.422 11 G HA2 0.050 4.027 3.960 0.029 0.000 0.218 11 G HA3 0.050 4.027 3.960 0.029 0.000 0.218 11 G C 1.711 176.611 174.900 0.001 0.000 1.146 11 G CA 1.562 46.662 45.100 0.001 0.000 0.769 11 G HN 0.518 nan 8.290 nan 0.000 0.547 12 I N 0.804 121.374 120.570 0.000 0.000 2.252 12 I HA -0.030 4.157 4.170 0.029 0.000 0.245 12 I C 2.815 178.931 176.117 -0.001 0.000 1.102 12 I CA 0.707 62.007 61.300 -0.000 0.000 1.385 12 I CB -1.108 36.892 38.000 -0.001 0.000 1.064 12 I HN 0.160 nan 8.210 nan 0.000 0.414 13 L N 0.373 121.596 121.223 -0.001 0.000 2.083 13 L HA -0.239 4.118 4.340 0.029 0.000 0.209 13 L C 2.146 179.016 176.870 -0.001 0.000 1.083 13 L CA 1.492 56.331 54.840 -0.001 0.000 0.752 13 L CB -0.590 41.469 42.059 -0.001 0.000 0.899 13 L HN 0.219 nan 8.230 nan 0.000 0.433 14 D N -0.519 119.881 120.400 0.000 0.000 2.264 14 D HA -0.138 4.519 4.640 0.029 0.000 0.208 14 D C 2.187 178.488 176.300 0.001 0.000 0.966 14 D CA 1.106 55.106 54.000 0.001 0.000 0.864 14 D CB 0.204 41.005 40.800 0.002 0.000 0.933 14 D HN 0.282 nan 8.370 nan 0.000 0.499 15 S N -1.109 114.592 115.700 0.001 0.000 2.527 15 S HA 0.060 4.548 4.470 0.029 0.000 0.222 15 S C 1.027 175.627 174.600 0.001 0.000 0.985 15 S CA -0.306 57.895 58.200 0.002 0.000 0.921 15 S CB -0.188 63.013 63.200 0.001 0.000 0.772 15 S HN 0.000 nan 8.310 nan 0.000 0.529 16 M N 2.206 121.805 119.600 -0.000 0.000 2.232 16 M HA 0.292 4.790 4.480 0.029 0.000 0.321 16 M C 0.650 176.950 176.300 -0.001 0.000 1.101 16 M CA -0.233 55.066 55.300 -0.002 0.000 1.181 16 M CB 0.296 32.894 32.600 -0.003 0.000 1.432 16 M HN 0.003 nan 8.290 nan 0.000 0.457 141 K N 2.071 122.470 120.400 -0.002 0.000 2.127 141 K HA 0.232 4.569 4.320 0.029 0.000 0.261 141 K C 0.263 176.866 176.600 0.005 0.000 1.129 141 K CA 0.150 56.435 56.287 -0.003 0.000 0.993 141 K CB 0.040 32.535 32.500 -0.008 0.000 1.410 141 K HN 0.327 nan 8.250 nan 0.000 0.380 142 L N 1.312 122.542 121.223 0.012 0.000 2.769 142 L HA 0.217 4.574 4.340 0.029 0.000 0.240 142 L C 0.811 177.704 176.870 0.038 0.000 1.163 142 L CA -0.393 54.460 54.840 0.022 0.000 0.962 142 L CB -0.053 42.018 42.059 0.020 0.000 1.258 142 L HN 0.840 nan 8.230 nan 0.000 0.513 143 G N 1.144 109.964 108.800 0.033 0.000 2.685 143 G HA2 -0.160 3.817 3.960 0.029 0.000 0.387 143 G HA3 -0.160 3.817 3.960 0.029 0.000 0.387 143 G C -0.873 174.074 174.900 0.078 0.000 1.324 143 G CA -0.804 44.328 45.100 0.054 0.000 0.878 143 G HN 0.174 nan 8.290 nan 0.000 0.527 144 K N -1.194 119.288 120.400 0.137 0.000 2.508 144 K HA 0.731 5.068 4.320 0.029 0.000 0.260 144 K C -1.212 175.628 176.600 0.399 0.000 0.949 144 K CA -0.870 55.547 56.287 0.218 0.000 0.834 144 K CB 2.635 35.246 32.500 0.186 0.000 1.365 144 K HN 0.700 nan 8.250 nan 0.000 0.437 145 L N 1.302 122.746 121.223 0.368 0.000 2.386 145 L HA 0.369 4.726 4.340 0.029 0.000 0.271 145 L C -1.173 175.791 176.870 0.156 0.000 0.993 145 L CA -0.160 54.884 54.840 0.340 0.000 0.819 145 L CB 1.979 44.278 42.059 0.401 0.000 1.294 145 L HN 0.618 nan 8.230 nan 0.000 0.414 146 Q N 3.499 123.144 119.800 -0.259 0.000 2.290 146 Q HA 0.438 4.795 4.340 0.029 0.000 0.259 146 Q C -1.821 174.083 176.000 -0.161 0.000 0.941 146 Q CA -0.632 54.766 55.803 -0.676 0.000 0.912 146 Q CB 1.224 28.985 28.738 -1.627 0.000 1.244 146 Q HN 0.669 nan 8.270 nan 0.000 0.441 147 Y N 0.275 120.472 120.300 -0.171 0.000 2.609 147 Y HA 0.783 5.351 4.550 0.030 0.000 0.342 147 Y C -1.197 174.672 175.900 -0.053 0.000 1.058 147 Y CA -1.134 56.942 58.100 -0.039 0.000 1.055 147 Y CB 1.227 39.744 38.460 0.095 0.000 1.292 147 Y HN 0.498 nan 8.280 nan 0.000 0.476 148 S N 2.593 118.247 115.700 -0.077 0.000 2.599 148 S HA 0.851 5.339 4.470 0.029 0.000 0.294 148 S C -1.594 173.055 174.600 0.082 0.000 1.094 148 S CA -0.821 57.288 58.200 -0.152 0.000 0.931 148 S CB 2.114 65.252 63.200 -0.103 0.000 1.093 148 S HN 1.200 nan 8.310 nan 0.000 0.488 149 L N 1.144 122.391 121.223 0.039 0.000 2.513 149 L HA 0.755 5.113 4.340 0.029 0.000 0.261 149 L C -2.384 174.513 176.870 0.046 0.000 0.945 149 L CA -0.261 54.646 54.840 0.112 0.000 0.848 149 L CB 2.147 44.325 42.059 0.198 0.000 1.334 149 L HN 0.925 nan 8.230 nan 0.000 0.407 150 D N 1.986 122.421 120.400 0.058 0.000 2.927 150 D HA 0.252 4.909 4.640 0.029 0.000 0.219 150 D C -2.037 174.310 176.300 0.078 0.000 1.248 150 D CA -0.093 53.939 54.000 0.053 0.000 0.861 150 D CB 1.800 42.610 40.800 0.017 0.000 1.677 150 D HN 0.381 nan 8.370 nan 0.000 0.511 151 Y N 2.433 122.744 120.300 0.017 0.000 2.341 151 Y HA 0.343 4.905 4.550 0.019 0.000 0.340 151 Y C -0.416 175.384 175.900 -0.167 0.000 0.997 151 Y CA -0.625 57.438 58.100 -0.062 0.000 1.149 151 Y CB 1.111 39.559 38.460 -0.021 0.000 1.171 151 Y HN 0.217 nan 8.280 nan 0.000 0.494 152 D N 5.736 125.731 120.400 -0.674 0.000 2.422 152 D HA 0.029 4.686 4.640 0.029 0.000 0.227 152 D C 0.129 176.185 176.300 -0.407 0.000 1.190 152 D CA 0.116 53.895 54.000 -0.369 0.000 0.905 152 D CB -0.028 40.602 40.800 -0.283 0.000 1.034 152 D HN 0.577 nan 8.370 nan 0.000 0.507 153 F N 1.536 121.519 119.950 0.056 0.000 2.502 153 F HA -0.049 4.500 4.527 0.036 0.000 0.298 153 F C 2.455 178.301 175.800 0.078 0.000 1.111 153 F CA 0.431 58.535 58.000 0.173 0.000 1.445 153 F CB -0.034 39.075 39.000 0.180 0.000 1.081 153 F HN 0.449 nan 8.300 nan 0.000 0.558 154 Q N 0.389 120.288 119.800 0.164 0.000 2.083 154 Q HA -0.148 4.209 4.340 0.029 0.000 0.198 154 Q C 1.415 177.452 176.000 0.061 0.000 0.969 154 Q CA 1.410 57.272 55.803 0.100 0.000 0.838 154 Q CB 0.011 28.784 28.738 0.058 0.000 0.900 154 Q HN 0.302 nan 8.270 nan 0.000 0.436 155 N N 0.452 119.155 118.700 0.006 0.000 2.254 155 N HA 0.041 4.798 4.740 0.029 0.000 0.190 155 N C -0.742 174.755 175.510 -0.023 0.000 1.107 155 N CA 0.322 53.364 53.050 -0.013 0.000 0.869 155 N CB 0.350 38.811 38.487 -0.043 0.000 0.983 155 N HN 0.280 nan 8.380 nan 0.000 0.487 156 N N 1.601 120.272 118.700 -0.049 0.000 2.726 156 N HA -0.197 4.560 4.740 0.029 0.000 0.253 156 N C -0.990 174.452 175.510 -0.113 0.000 1.059 156 N CA 0.377 53.435 53.050 0.013 0.000 0.701 156 N CB -1.008 37.582 38.487 0.172 0.000 0.899 156 N HN 0.521 nan 8.380 nan 0.000 0.548 157 Q N -0.918 118.576 119.800 -0.510 0.000 2.377 157 Q HA 0.622 4.979 4.340 0.029 0.000 0.279 157 Q C -1.527 174.182 176.000 -0.484 0.000 1.049 157 Q CA -1.199 54.431 55.803 -0.288 0.000 0.825 157 Q CB 1.773 30.448 28.738 -0.106 0.000 1.401 157 Q HN 0.164 nan 8.270 nan 0.000 0.404 158 L N 2.764 123.990 121.223 0.004 0.000 2.276 158 L HA 0.452 4.809 4.340 0.029 0.000 0.286 158 L C -1.476 175.512 176.870 0.197 0.000 1.061 158 L CA -0.275 54.666 54.840 0.167 0.000 0.807 158 L CB 0.863 43.140 42.059 0.364 0.000 1.177 158 L HN 0.677 nan 8.230 nan 0.000 0.429 159 L N 6.227 127.514 121.223 0.106 0.000 2.296 159 L HA 0.617 4.975 4.340 0.029 0.000 0.286 159 L C -0.811 176.155 176.870 0.160 0.000 1.023 159 L CA -0.852 54.046 54.840 0.097 0.000 0.812 159 L CB 1.662 43.724 42.059 0.004 0.000 1.223 159 L HN 0.312 nan 8.230 nan 0.000 0.421 160 V N 1.693 121.736 119.914 0.215 0.000 2.487 160 V HA 0.586 4.724 4.120 0.029 0.000 0.298 160 V C 0.405 176.612 176.094 0.188 0.000 1.028 160 V CA -0.548 61.906 62.300 0.255 0.000 0.860 160 V CB 1.822 33.882 31.823 0.394 0.000 0.991 160 V HN 0.870 nan 8.190 nan 0.000 0.427 161 G N 5.048 113.942 108.800 0.156 0.000 2.335 161 G HA2 0.607 4.585 3.960 0.029 0.000 0.314 161 G HA3 0.607 4.585 3.960 0.029 0.000 0.314 161 G C -0.583 174.411 174.900 0.157 0.000 1.129 161 G CA -0.409 44.743 45.100 0.086 0.000 0.912 161 G HN 0.474 nan 8.290 nan 0.000 0.443 162 I N 4.538 125.200 120.570 0.154 0.000 2.287 162 I HA 0.239 4.426 4.170 0.029 0.000 0.290 162 I C 0.919 177.139 176.117 0.173 0.000 1.069 162 I CA -0.374 61.033 61.300 0.179 0.000 1.237 162 I CB 0.819 38.922 38.000 0.172 0.000 1.418 162 I HN 0.475 nan 8.210 nan 0.000 0.481 163 I N 4.963 125.613 120.570 0.133 0.000 2.368 163 I HA -0.034 4.153 4.170 0.029 0.000 0.238 163 I C 0.668 176.859 176.117 0.124 0.000 1.076 163 I CA 0.611 61.949 61.300 0.064 0.000 1.397 163 I CB 0.159 38.106 38.000 -0.089 0.000 1.141 163 I HN 0.612 nan 8.210 nan 0.000 0.430 164 Q N 0.359 120.220 119.800 0.102 0.000 2.578 164 Q HA 0.729 5.086 4.340 0.029 0.000 0.284 164 Q C -1.660 174.460 176.000 0.200 0.000 0.960 164 Q CA -1.043 54.819 55.803 0.099 0.000 0.809 164 Q CB 2.161 30.905 28.738 0.011 0.000 1.462 164 Q HN 0.118 nan 8.270 nan 0.000 0.392 165 A N 0.707 123.673 122.820 0.244 0.000 2.354 165 A HA 1.015 5.352 4.320 0.029 0.000 0.321 165 A C -1.109 176.659 177.584 0.307 0.000 1.125 165 A CA -0.118 52.134 52.037 0.359 0.000 0.799 165 A CB 1.798 21.023 19.000 0.375 0.000 1.293 165 A HN 1.066 nan 8.150 nan 0.000 0.452 166 A N 0.186 123.195 122.820 0.316 0.000 2.475 166 A HA 0.722 5.059 4.320 0.029 0.000 0.301 166 A C -0.183 177.439 177.584 0.062 0.000 1.059 166 A CA -0.181 51.939 52.037 0.137 0.000 0.710 166 A CB 0.399 19.405 19.000 0.009 0.000 1.288 166 A HN 1.207 nan 8.150 nan 0.000 0.408 167 E N 0.079 120.292 120.200 0.022 0.000 2.476 167 E HA -0.177 4.190 4.350 0.029 0.000 0.251 167 E C -0.469 176.150 176.600 0.031 0.000 1.130 167 E CA 0.475 56.878 56.400 0.006 0.000 0.736 167 E CB -1.615 28.065 29.700 -0.034 0.000 1.298 167 E HN 0.592 nan 8.360 nan 0.000 0.400 168 L N 0.616 121.873 121.223 0.055 0.000 2.483 168 L HA 0.199 4.557 4.340 0.029 0.000 0.276 168 L C -1.637 175.259 176.870 0.044 0.000 1.213 168 L CA -1.669 53.209 54.840 0.063 0.000 0.843 168 L CB -0.197 41.914 42.059 0.086 0.000 1.107 168 L HN -0.133 nan 8.230 nan 0.000 0.487 169 P HA 0.095 nan 4.420 nan 0.000 0.271 169 P C -0.640 176.681 177.300 0.035 0.000 1.216 169 P CA -0.320 62.798 63.100 0.031 0.000 0.771 169 P CB 0.695 32.411 31.700 0.027 0.000 0.864 170 A N 4.168 127.005 122.820 0.029 0.000 2.425 170 A HA 0.215 4.552 4.320 0.029 0.000 0.242 170 A C 0.351 177.955 177.584 0.033 0.000 1.077 170 A CA -0.357 51.699 52.037 0.031 0.000 0.781 170 A CB -0.425 18.590 19.000 0.024 0.000 1.020 170 A HN 0.547 nan 8.150 nan 0.000 0.494 171 L N 1.312 122.558 121.223 0.038 0.000 2.461 171 L HA 0.000 4.358 4.340 0.029 0.000 0.272 171 L C 1.480 178.368 176.870 0.031 0.000 1.197 171 L CA -0.020 54.844 54.840 0.039 0.000 0.836 171 L CB 0.172 42.258 42.059 0.045 0.000 1.105 171 L HN 1.020 nan 8.230 nan 0.000 0.477 172 D N 2.273 122.691 120.400 0.030 0.000 2.248 172 D HA -0.268 4.390 4.640 0.029 0.000 0.189 172 D C 1.239 177.552 176.300 0.022 0.000 1.011 172 D CA 2.189 56.203 54.000 0.024 0.000 0.868 172 D CB 0.084 40.898 40.800 0.024 0.000 0.931 172 D HN 0.500 nan 8.370 nan 0.000 0.449 173 M N -0.495 119.119 119.600 0.024 0.000 2.869 173 M HA 0.355 4.852 4.480 0.029 0.000 0.338 173 M C 0.194 176.507 176.300 0.022 0.000 1.227 173 M CA 0.078 55.390 55.300 0.021 0.000 0.946 173 M CB 1.355 33.967 32.600 0.020 0.000 1.299 173 M HN 0.158 nan 8.290 nan 0.000 0.518 174 G N -0.227 108.587 108.800 0.024 0.000 2.705 174 G HA2 0.273 4.251 3.960 0.029 0.000 0.686 174 G HA3 0.273 4.251 3.960 0.029 0.000 0.686 174 G C -0.337 174.582 174.900 0.030 0.000 1.285 174 G CA -0.602 44.512 45.100 0.024 0.000 0.800 174 G HN 0.954 nan 8.290 nan 0.000 0.611 175 G N -0.905 107.915 108.800 0.033 0.000 2.392 175 G HA2 0.610 4.588 3.960 0.029 0.000 0.677 175 G HA3 0.610 4.588 3.960 0.029 0.000 0.677 175 G C -0.145 174.782 174.900 0.045 0.000 1.334 175 G CA 0.501 45.625 45.100 0.040 0.000 0.961 175 G HN 2.888 nan 8.290 nan 0.000 0.616 176 T N -1.677 112.909 114.554 0.053 0.000 2.908 176 T HA 0.846 5.213 4.350 0.029 0.000 0.290 176 T C 0.519 175.266 174.700 0.079 0.000 1.034 176 T CA 0.179 62.316 62.100 0.061 0.000 1.010 176 T CB 1.876 70.779 68.868 0.058 0.000 1.068 176 T HN 1.172 nan 8.240 nan 0.000 0.481 177 S N 0.607 116.362 115.700 0.091 0.000 2.686 177 S HA 0.459 4.946 4.470 0.029 0.000 0.270 177 S C -0.580 174.110 174.600 0.149 0.000 1.194 177 S CA -0.838 57.432 58.200 0.117 0.000 0.990 177 S CB 0.319 63.589 63.200 0.117 0.000 1.029 177 S HN 0.781 nan 8.310 nan 0.000 0.560 178 D N 2.442 122.960 120.400 0.197 0.000 2.551 178 D HA 0.303 4.960 4.640 0.029 0.000 0.294 178 D C -2.474 174.031 176.300 0.342 0.000 1.201 178 D CA -1.468 52.681 54.000 0.247 0.000 0.941 178 D CB 0.727 41.702 40.800 0.291 0.000 0.995 178 D HN 0.199 nan 8.370 nan 0.000 0.502 179 P HA 0.126 nan 4.420 nan 0.000 0.275 179 P C -0.801 176.869 177.300 0.617 0.000 1.227 179 P CA -0.238 63.102 63.100 0.400 0.000 0.781 179 P CB 0.534 32.448 31.700 0.356 0.000 0.906 180 Y N 0.191 120.724 120.300 0.389 0.000 2.615 180 Y HA 0.711 5.277 4.550 0.026 0.000 0.341 180 Y C -1.595 174.383 175.900 0.130 0.000 1.089 180 Y CA -1.544 56.733 58.100 0.296 0.000 1.049 180 Y CB 0.773 39.377 38.460 0.240 0.000 1.296 180 Y HN 0.097 nan 8.280 nan 0.000 0.470 181 V N 2.144 122.046 119.914 -0.020 0.000 2.540 181 V HA 0.463 4.600 4.120 0.029 0.000 0.302 181 V C -0.633 175.499 176.094 0.064 0.000 1.035 181 V CA -1.258 60.979 62.300 -0.105 0.000 0.873 181 V CB 1.617 33.250 31.823 -0.317 0.000 0.992 181 V HN 0.737 nan 8.190 nan 0.000 0.428 182 K N 2.877 123.352 120.400 0.125 0.000 2.156 182 K HA 0.798 5.135 4.320 0.029 0.000 0.271 182 K C -1.288 175.396 176.600 0.140 0.000 0.995 182 K CA -0.606 55.800 56.287 0.198 0.000 0.890 182 K CB 2.151 34.843 32.500 0.320 0.000 1.073 182 K HN 0.463 nan 8.250 nan 0.000 0.454 183 V N 4.533 124.521 119.914 0.123 0.000 2.623 183 V HA 0.578 4.715 4.120 0.029 0.000 0.304 183 V C -0.950 175.317 176.094 0.288 0.000 1.054 183 V CA -0.898 61.412 62.300 0.015 0.000 0.882 183 V CB 0.688 32.462 31.823 -0.082 0.000 1.002 183 V HN 0.796 nan 8.190 nan 0.000 0.424 184 F N 2.568 122.547 119.950 0.048 0.000 2.773 184 F HA 0.797 5.334 4.527 0.017 0.000 0.314 184 F C -1.790 173.925 175.800 -0.141 0.000 1.160 184 F CA -1.385 56.647 58.000 0.053 0.000 0.920 184 F CB 1.474 40.452 39.000 -0.036 0.000 1.323 184 F HN 0.257 nan 8.300 nan 0.000 0.457 185 L N 2.778 124.013 121.223 0.020 0.000 2.322 185 L HA 0.592 4.949 4.340 0.029 0.000 0.281 185 L C -0.741 176.154 176.870 0.042 0.000 1.014 185 L CA -0.812 53.939 54.840 -0.148 0.000 0.815 185 L CB 1.769 43.678 42.059 -0.250 0.000 1.247 185 L HN 0.549 nan 8.230 nan 0.000 0.421 186 L N 4.916 126.137 121.223 -0.003 0.000 2.357 186 L HA 0.395 4.753 4.340 0.029 0.000 0.273 186 L C -1.452 175.410 176.870 -0.014 0.000 1.080 186 L CA -1.474 53.388 54.840 0.036 0.000 0.803 186 L CB 1.497 43.576 42.059 0.033 0.000 1.174 186 L HN 0.420 nan 8.230 nan 0.000 0.443 187 P HA 0.027 nan 4.420 nan 0.000 0.249 187 P C -0.453 176.853 177.300 0.010 0.000 1.229 187 P CA -0.194 62.910 63.100 0.008 0.000 0.788 187 P CB 0.028 31.725 31.700 -0.004 0.000 1.072 188 D N 1.305 121.713 120.400 0.012 0.000 2.667 188 D HA -0.119 4.538 4.640 0.029 0.000 0.226 188 D C 1.034 177.334 176.300 0.001 0.000 1.137 188 D CA 0.894 54.901 54.000 0.012 0.000 0.855 188 D CB 0.694 41.512 40.800 0.030 0.000 1.194 188 D HN 0.109 nan 8.370 nan 0.000 0.492 189 K N 0.925 121.312 120.400 -0.022 0.000 2.414 189 K HA 0.033 4.371 4.320 0.029 0.000 0.204 189 K C -0.327 176.230 176.600 -0.072 0.000 1.026 189 K CA -0.447 55.808 56.287 -0.053 0.000 1.108 189 K CB 0.279 32.751 32.500 -0.047 0.000 0.855 189 K HN 0.070 nan 8.250 nan 0.000 0.517 190 K N 1.654 122.017 120.400 -0.061 0.000 2.219 190 K HA 0.054 4.392 4.320 0.029 0.000 0.258 190 K C -0.307 176.206 176.600 -0.145 0.000 1.008 190 K CA -0.167 56.068 56.287 -0.088 0.000 0.928 190 K CB 0.478 32.936 32.500 -0.070 0.000 0.983 190 K HN -0.048 nan 8.250 nan 0.000 0.484 191 K N 2.000 122.298 120.400 -0.169 0.000 2.491 191 K HA -0.079 4.258 4.320 0.029 0.000 0.279 191 K C -0.562 175.860 176.600 -0.297 0.000 1.026 191 K CA 0.457 56.621 56.287 -0.205 0.000 1.070 191 K CB 0.293 32.694 32.500 -0.165 0.000 0.887 191 K HN 0.306 nan 8.250 nan 0.000 0.481 192 K N 3.320 123.564 120.400 -0.260 0.000 2.355 192 K HA 0.058 4.395 4.320 0.029 0.000 0.270 192 K C -0.240 176.234 176.600 -0.209 0.000 1.003 192 K CA -0.196 55.966 56.287 -0.208 0.000 0.957 192 K CB 0.338 32.710 32.500 -0.213 0.000 0.939 192 K HN 0.264 nan 8.250 nan 0.000 0.482 193 F N 1.670 121.560 119.950 -0.100 0.000 2.382 193 F HA 0.174 4.730 4.527 0.048 0.000 0.331 193 F C 0.651 176.263 175.800 -0.313 0.000 1.121 193 F CA -0.102 57.704 58.000 -0.323 0.000 1.183 193 F CB 0.735 39.246 39.000 -0.815 0.000 1.207 193 F HN 0.425 nan 8.300 nan 0.000 0.555 194 E N -0.311 119.889 120.200 -0.000 0.000 2.308 194 E HA 0.299 4.666 4.350 0.029 0.000 0.275 194 E C -0.754 175.984 176.600 0.230 0.000 0.890 194 E CA -0.943 55.512 56.400 0.091 0.000 0.754 194 E CB 2.055 31.851 29.700 0.160 0.000 1.207 194 E HN 0.637 nan 8.360 nan 0.000 0.426 195 T N -0.359 114.371 114.554 0.293 0.000 2.726 195 T HA 0.230 4.597 4.350 0.029 0.000 0.294 195 T C 0.396 175.267 174.700 0.284 0.000 1.013 195 T CA -0.646 61.675 62.100 0.367 0.000 0.996 195 T CB 0.615 69.581 68.868 0.164 0.000 1.016 195 T HN 0.245 nan 8.240 nan 0.000 0.529 196 K N 0.324 120.895 120.400 0.285 0.000 2.276 196 K HA 0.365 4.702 4.320 0.029 0.000 0.259 196 K C -0.405 176.353 176.600 0.263 0.000 1.001 196 K CA -0.687 55.695 56.287 0.157 0.000 0.927 196 K CB 0.465 33.011 32.500 0.077 0.000 0.969 196 K HN 0.360 nan 8.250 nan 0.000 0.490 197 V N 3.048 122.975 119.914 0.022 0.000 2.461 197 V HA 0.022 4.159 4.120 0.029 0.000 0.275 197 V C 0.147 176.252 176.094 0.017 0.000 1.047 197 V CA -0.270 62.075 62.300 0.076 0.000 0.955 197 V CB 0.430 32.069 31.823 -0.306 0.000 0.988 197 V HN 0.598 nan 8.190 nan 0.000 0.471 198 H N 5.519 124.693 119.070 0.173 0.000 2.597 198 H HA 0.384 4.956 4.556 0.028 0.000 0.303 198 H C 0.104 175.473 175.328 0.067 0.000 1.057 198 H CA -0.522 55.571 56.048 0.075 0.000 1.261 198 H CB 0.924 30.685 29.762 -0.001 0.000 1.397 198 H HN 0.546 nan 8.280 nan 0.000 0.461 199 R N 2.560 123.094 120.500 0.058 0.000 2.438 199 R HA 0.071 4.428 4.340 0.029 0.000 0.287 199 R C 0.345 176.695 176.300 0.083 0.000 1.077 199 R CA -0.488 55.654 56.100 0.070 0.000 1.034 199 R CB 0.856 31.168 30.300 0.021 0.000 0.993 199 R HN 0.630 nan 8.270 nan 0.000 0.459 200 K N 0.615 121.072 120.400 0.095 0.000 3.689 200 K HA -0.237 4.100 4.320 0.029 0.000 0.276 200 K C -0.519 176.122 176.600 0.070 0.000 0.932 200 K CA 1.026 57.360 56.287 0.079 0.000 0.758 200 K CB -1.080 31.457 32.500 0.062 0.000 1.500 200 K HN 0.720 nan 8.250 nan 0.000 0.448 201 T N -0.161 114.441 114.554 0.079 0.000 3.097 201 T HA 0.458 4.825 4.350 0.029 0.000 0.332 201 T C 0.236 174.972 174.700 0.059 0.000 1.269 201 T CA -0.894 61.241 62.100 0.057 0.000 1.076 201 T CB 1.149 70.043 68.868 0.043 0.000 1.209 201 T HN 0.232 nan 8.240 nan 0.000 0.474 202 L N 3.481 124.731 121.223 0.045 0.000 2.640 202 L HA 0.453 4.810 4.340 0.029 0.000 0.230 202 L C 0.783 177.677 176.870 0.041 0.000 1.123 202 L CA -0.015 54.855 54.840 0.050 0.000 0.900 202 L CB 0.092 42.175 42.059 0.041 0.000 1.146 202 L HN 0.558 nan 8.230 nan 0.000 0.484 203 N N 0.811 119.520 118.700 0.015 0.000 2.687 203 N HA 0.223 4.980 4.740 0.029 0.000 0.275 203 N C -2.635 172.829 175.510 -0.077 0.000 1.789 203 N CA -0.613 52.438 53.050 0.002 0.000 0.806 203 N CB 1.440 39.935 38.487 0.013 0.000 1.256 203 N HN 0.000 nan 8.380 nan 0.000 0.500 204 P HA 0.191 nan 4.420 nan 0.000 0.278 204 P C -0.162 176.739 177.300 -0.665 0.000 1.238 204 P CA -0.211 62.578 63.100 -0.519 0.000 0.794 204 P CB 1.768 32.942 31.700 -0.877 0.000 0.955 205 V N 4.276 123.810 119.914 -0.633 0.000 2.334 205 V HA 0.147 4.284 4.120 0.029 0.000 0.281 205 V C 0.837 176.577 176.094 -0.590 0.000 1.016 205 V CA -0.050 61.989 62.300 -0.436 0.000 0.832 205 V CB 0.311 32.039 31.823 -0.159 0.000 0.999 205 V HN 0.420 nan 8.190 nan 0.000 0.439 206 F N 1.600 121.429 119.950 -0.202 0.000 2.220 206 F HA 0.140 4.688 4.527 0.034 0.000 0.290 206 F C 1.538 177.334 175.800 -0.006 0.000 1.080 206 F CA 0.054 57.984 58.000 -0.116 0.000 1.318 206 F CB -0.173 38.816 39.000 -0.018 0.000 1.063 206 F HN 0.535 nan 8.300 nan 0.000 0.498 207 N N 1.880 120.673 118.700 0.155 0.000 2.688 207 N HA -0.211 4.547 4.740 0.029 0.000 0.258 207 N C -0.849 174.675 175.510 0.023 0.000 1.016 207 N CA 0.655 53.740 53.050 0.060 0.000 0.747 207 N CB -1.219 37.283 38.487 0.026 0.000 0.895 207 N HN 0.501 nan 8.380 nan 0.000 0.543 208 E N -0.080 120.121 120.200 0.003 0.000 2.277 208 E HA 0.408 4.775 4.350 0.029 0.000 0.266 208 E C -0.316 176.076 176.600 -0.347 0.000 0.901 208 E CA -0.676 55.602 56.400 -0.204 0.000 0.782 208 E CB 2.272 31.826 29.700 -0.243 0.000 1.228 208 E HN 0.229 nan 8.360 nan 0.000 0.424 209 Q N 2.264 121.731 119.800 -0.555 0.000 2.353 209 Q HA 0.460 4.818 4.340 0.029 0.000 0.268 209 Q C -1.720 173.778 176.000 -0.836 0.000 1.045 209 Q CA -0.568 54.947 55.803 -0.480 0.000 0.811 209 Q CB 1.038 29.620 28.738 -0.260 0.000 1.305 209 Q HN 0.365 nan 8.270 nan 0.000 0.447 210 F N 0.432 120.242 119.950 -0.233 0.000 2.546 210 F HA 0.523 5.066 4.527 0.027 0.000 0.320 210 F C -0.152 175.404 175.800 -0.408 0.000 1.076 210 F CA -0.561 57.125 58.000 -0.523 0.000 0.928 210 F CB 2.661 41.286 39.000 -0.624 0.000 1.189 210 F HN 0.321 nan 8.300 nan 0.000 0.465 211 T N 2.637 116.959 114.554 -0.387 0.000 2.812 211 T HA 0.549 4.917 4.350 0.029 0.000 0.282 211 T C -1.206 173.384 174.700 -0.183 0.000 0.990 211 T CA -0.469 61.529 62.100 -0.170 0.000 0.960 211 T CB 0.502 69.296 68.868 -0.123 0.000 0.948 211 T HN 0.195 nan 8.240 nan 0.000 0.438 212 F N 2.418 122.472 119.950 0.173 0.000 2.375 212 F HA 0.400 4.923 4.527 -0.008 0.000 0.361 212 F C 0.846 176.725 175.800 0.131 0.000 1.117 212 F CA -1.075 57.051 58.000 0.210 0.000 1.037 212 F CB 1.225 40.347 39.000 0.203 0.000 1.192 212 F HN 0.230 nan 8.300 nan 0.000 0.452 213 K N 3.686 124.233 120.400 0.244 0.000 2.171 213 K HA 0.443 4.780 4.320 0.029 0.000 0.274 213 K C -1.008 175.706 176.600 0.189 0.000 1.110 213 K CA -0.124 56.262 56.287 0.166 0.000 0.952 213 K CB 0.547 33.114 32.500 0.111 0.000 1.309 213 K HN 0.340 nan 8.250 nan 0.000 0.414 214 V N 4.631 124.681 119.914 0.226 0.000 2.623 214 V HA 0.238 4.375 4.120 0.029 0.000 0.304 214 V C -2.387 173.858 176.094 0.252 0.000 1.054 214 V CA -2.328 60.095 62.300 0.205 0.000 0.882 214 V CB 1.942 33.882 31.823 0.195 0.000 1.002 214 V HN 0.513 nan 8.190 nan 0.000 0.424 215 P HA 0.075 nan 4.420 nan 0.000 0.269 215 P C 0.307 177.662 177.300 0.091 0.000 1.209 215 P CA 0.054 63.270 63.100 0.194 0.000 0.776 215 P CB 0.515 32.287 31.700 0.120 0.000 0.876 216 Y N 2.895 123.150 120.300 -0.074 0.000 2.193 216 Y HA -0.308 4.261 4.550 0.032 0.000 0.285 216 Y C 2.260 178.017 175.900 -0.237 0.000 1.166 216 Y CA 2.570 60.422 58.100 -0.414 0.000 1.181 216 Y CB -0.740 37.444 38.460 -0.460 0.000 0.976 216 Y HN 0.398 nan 8.280 nan 0.000 0.520 217 S N -0.431 115.195 115.700 -0.124 0.000 2.400 217 S HA -0.232 4.255 4.470 0.029 0.000 0.232 217 S C 1.551 176.021 174.600 -0.217 0.000 1.025 217 S CA 1.615 59.724 58.200 -0.151 0.000 0.993 217 S CB -0.529 62.673 63.200 0.003 0.000 0.808 217 S HN 0.717 nan 8.310 nan 0.000 0.478 218 E N 0.118 120.217 120.200 -0.168 0.000 2.478 218 E HA 0.199 4.567 4.350 0.029 0.000 0.194 218 E C 1.371 177.876 176.600 -0.158 0.000 1.045 218 E CA -0.047 56.281 56.400 -0.120 0.000 0.868 218 E CB -0.051 29.624 29.700 -0.042 0.000 0.885 218 E HN 0.335 nan 8.360 nan 0.000 0.505 219 L N 0.395 121.448 121.223 -0.285 0.000 2.341 219 L HA 0.113 4.470 4.340 0.029 0.000 0.214 219 L C 1.991 178.737 176.870 -0.206 0.000 1.115 219 L CA 0.978 55.676 54.840 -0.237 0.000 0.820 219 L CB -0.587 41.292 42.059 -0.301 0.000 0.944 219 L HN 0.082 nan 8.230 nan 0.000 0.452 220 G N -0.213 108.421 108.800 -0.278 0.000 2.681 220 G HA2 -0.351 3.626 3.960 0.029 0.000 0.220 220 G HA3 -0.351 3.626 3.960 0.029 0.000 0.220 220 G C 1.313 176.164 174.900 -0.082 0.000 1.210 220 G CA 0.745 45.737 45.100 -0.179 0.000 0.783 220 G HN 0.528 nan 8.290 nan 0.000 0.609 221 G N -0.124 108.632 108.800 -0.073 0.000 3.314 221 G HA2 0.358 4.335 3.960 0.029 0.000 0.238 221 G HA3 0.358 4.335 3.960 0.029 0.000 0.238 221 G C 0.584 175.456 174.900 -0.046 0.000 1.184 221 G CA -0.258 44.814 45.100 -0.046 0.000 0.806 221 G HN 0.405 nan 8.290 nan 0.000 0.536 222 K N 0.101 120.466 120.400 -0.058 0.000 2.087 222 K HA 0.576 4.913 4.320 0.029 0.000 0.255 222 K C -0.680 175.873 176.600 -0.079 0.000 0.988 222 K CA -0.160 56.086 56.287 -0.068 0.000 0.915 222 K CB 1.361 33.810 32.500 -0.084 0.000 1.043 222 K HN -0.042 nan 8.250 nan 0.000 0.457 223 T N 1.701 116.191 114.554 -0.107 0.000 2.928 223 T HA 0.232 4.600 4.350 0.029 0.000 0.296 223 T C -1.263 173.298 174.700 -0.232 0.000 1.000 223 T CA -0.730 61.288 62.100 -0.137 0.000 0.989 223 T CB 1.044 69.850 68.868 -0.105 0.000 1.005 223 T HN 0.261 nan 8.240 nan 0.000 0.442 224 L N 4.928 125.977 121.223 -0.289 0.000 2.290 224 L HA 0.674 5.031 4.340 0.029 0.000 0.284 224 L C -0.849 175.703 176.870 -0.529 0.000 1.078 224 L CA -0.043 54.540 54.840 -0.428 0.000 0.815 224 L CB 0.620 42.451 42.059 -0.380 0.000 1.162 224 L HN 0.459 nan 8.230 nan 0.000 0.435 225 V N 6.377 125.825 119.914 -0.776 0.000 2.555 225 V HA 0.526 4.663 4.120 0.029 0.000 0.302 225 V C -0.083 175.440 176.094 -0.951 0.000 1.038 225 V CA -0.562 61.196 62.300 -0.905 0.000 0.887 225 V CB 1.727 32.876 31.823 -1.124 0.000 0.991 225 V HN 0.775 nan 8.190 nan 0.000 0.434 226 M N 3.989 123.047 119.600 -0.904 0.000 2.190 226 M HA 0.770 5.267 4.480 0.029 0.000 0.312 226 M C -0.496 175.511 176.300 -0.489 0.000 0.990 226 M CA -0.327 54.550 55.300 -0.705 0.000 0.927 226 M CB 2.104 34.183 32.600 -0.868 0.000 1.571 226 M HN 0.746 nan 8.290 nan 0.000 0.427 227 A N 3.376 126.079 122.820 -0.195 0.000 2.343 227 A HA 0.791 5.128 4.320 0.029 0.000 0.308 227 A C -0.930 176.611 177.584 -0.072 0.000 1.092 227 A CA -0.681 51.296 52.037 -0.101 0.000 0.751 227 A CB 1.217 20.242 19.000 0.042 0.000 1.203 227 A HN 0.578 nan 8.150 nan 0.000 0.452 228 V N 3.121 122.953 119.914 -0.138 0.000 2.407 228 V HA 0.400 4.537 4.120 0.029 0.000 0.278 228 V C -0.756 175.181 176.094 -0.262 0.000 1.037 228 V CA -0.119 62.118 62.300 -0.106 0.000 0.900 228 V CB 0.350 32.186 31.823 0.020 0.000 0.983 228 V HN 0.790 nan 8.190 nan 0.000 0.459 229 Y N 1.542 121.635 120.300 -0.345 0.000 2.587 229 Y HA 0.506 5.073 4.550 0.029 0.000 0.337 229 Y C 0.150 175.958 175.900 -0.153 0.000 1.065 229 Y CA -1.023 56.888 58.100 -0.315 0.000 1.126 229 Y CB 1.518 39.645 38.460 -0.555 0.000 1.279 229 Y HN 0.538 nan 8.280 nan 0.000 0.489 230 D N 1.718 122.242 120.400 0.207 0.000 2.427 230 D HA 0.108 4.765 4.640 0.029 0.000 0.226 230 D C -1.037 175.408 176.300 0.241 0.000 1.076 230 D CA -0.489 53.644 54.000 0.222 0.000 0.849 230 D CB 0.093 40.983 40.800 0.149 0.000 1.052 230 D HN 0.309 nan 8.370 nan 0.000 0.515 231 F N 3.072 123.117 119.950 0.158 0.000 2.572 231 F HA 0.237 4.780 4.527 0.027 0.000 0.370 231 F C -0.018 175.636 175.800 -0.244 0.000 1.103 231 F CA 0.243 58.117 58.000 -0.210 0.000 1.286 231 F CB 0.609 39.534 39.000 -0.124 0.000 1.105 231 F HN 0.283 nan 8.300 nan 0.000 0.583 232 D N 4.306 123.877 120.400 -1.382 0.000 2.964 232 D HA 0.247 4.905 4.640 0.029 0.000 0.234 232 D C 0.446 176.095 176.300 -1.084 0.000 1.223 232 D CA -0.619 52.885 54.000 -0.827 0.000 0.889 232 D CB 1.397 42.056 40.800 -0.235 0.000 1.609 232 D HN 0.596 nan 8.370 nan 0.000 0.523 233 R N 2.415 122.377 120.500 -0.897 0.000 2.189 233 R HA 0.055 4.412 4.340 0.029 0.000 0.218 233 R C 0.389 176.214 176.300 -0.793 0.000 1.074 233 R CA 1.237 56.812 56.100 -0.875 0.000 0.991 233 R CB 0.106 29.850 30.300 -0.927 0.000 0.883 233 R HN 0.443 nan 8.270 nan 0.000 0.457 234 F N -1.432 118.468 119.950 -0.083 0.000 2.706 234 F HA 0.393 4.938 4.527 0.031 0.000 0.308 234 F C 0.181 175.969 175.800 -0.021 0.000 1.095 234 F CA -0.324 57.657 58.000 -0.031 0.000 1.244 234 F CB 0.847 39.838 39.000 -0.015 0.000 1.063 234 F HN -0.226 nan 8.300 nan 0.000 0.582 235 S N -0.511 115.246 115.700 0.095 0.000 2.661 235 S HA 0.375 4.862 4.470 0.029 0.000 0.285 235 S C -0.838 173.804 174.600 0.069 0.000 1.138 235 S CA -1.300 56.948 58.200 0.080 0.000 0.855 235 S CB 1.913 65.167 63.200 0.090 0.000 1.136 235 S HN 0.138 nan 8.310 nan 0.000 0.484 236 K N 0.903 121.329 120.400 0.043 0.000 2.489 236 K HA 0.088 4.425 4.320 0.029 0.000 0.278 236 K C -0.837 175.851 176.600 0.145 0.000 1.000 236 K CA 0.351 56.647 56.287 0.015 0.000 1.012 236 K CB -0.123 32.383 32.500 0.010 0.000 0.903 236 K HN 0.678 nan 8.250 nan 0.000 0.485 237 H N 1.762 120.858 119.070 0.044 0.000 2.767 237 H HA 0.042 4.615 4.556 0.028 0.000 0.316 237 H C -0.527 174.934 175.328 0.223 0.000 1.059 237 H CA -1.021 55.105 56.048 0.130 0.000 1.461 237 H CB 0.616 30.512 29.762 0.224 0.000 1.475 237 H HN 0.563 nan 8.280 nan 0.000 0.531 238 D N 2.733 123.302 120.400 0.283 0.000 2.389 238 D HA 0.043 4.700 4.640 0.029 0.000 0.247 238 D C 0.396 176.786 176.300 0.149 0.000 1.128 238 D CA -0.078 54.029 54.000 0.179 0.000 0.884 238 D CB 1.154 42.017 40.800 0.105 0.000 1.194 238 D HN 0.406 nan 8.370 nan 0.000 0.441 239 I N 2.425 122.984 120.570 -0.018 0.000 2.519 239 I HA 0.051 4.239 4.170 0.029 0.000 0.287 239 I C 1.050 177.047 176.117 -0.200 0.000 1.047 239 I CA -0.256 60.813 61.300 -0.385 0.000 1.381 239 I CB 0.712 38.419 38.000 -0.487 0.000 1.417 239 I HN 0.367 nan 8.210 nan 0.000 0.540 240 I N 5.680 126.121 120.570 -0.216 0.000 2.385 240 I HA 0.272 4.459 4.170 0.029 0.000 0.244 240 I C 1.059 177.127 176.117 -0.081 0.000 1.089 240 I CA 0.600 61.847 61.300 -0.088 0.000 1.410 240 I CB -0.174 37.810 38.000 -0.027 0.000 1.117 240 I HN 0.714 nan 8.210 nan 0.000 0.429 241 G N 0.412 109.144 108.800 -0.113 0.000 2.451 241 G HA2 0.507 4.485 3.960 0.029 0.000 0.292 241 G HA3 0.507 4.485 3.960 0.029 0.000 0.292 241 G C -1.980 172.891 174.900 -0.048 0.000 1.427 241 G CA -0.446 44.621 45.100 -0.054 0.000 0.792 241 G HN 0.201 nan 8.290 nan 0.000 0.498 242 E N -1.569 118.641 120.200 0.016 0.000 2.445 242 E HA 0.847 5.214 4.350 0.029 0.000 0.279 242 E C -1.020 175.671 176.600 0.152 0.000 1.018 242 E CA -1.101 55.303 56.400 0.006 0.000 0.816 242 E CB 1.788 31.437 29.700 -0.085 0.000 1.356 242 E HN 1.426 nan 8.360 nan 0.000 0.462 243 F N -2.150 117.739 119.950 -0.101 0.000 2.713 243 F HA 0.766 5.314 4.527 0.034 0.000 0.311 243 F C -1.333 174.373 175.800 -0.158 0.000 1.141 243 F CA -1.149 56.791 58.000 -0.100 0.000 0.939 243 F CB 1.688 40.645 39.000 -0.071 0.000 1.325 243 F HN 0.367 nan 8.300 nan 0.000 0.453 244 K N 1.340 121.716 120.400 -0.039 0.000 2.318 244 K HA 0.762 5.099 4.320 0.029 0.000 0.249 244 K C -1.750 174.818 176.600 -0.054 0.000 0.942 244 K CA -1.288 54.895 56.287 -0.173 0.000 0.808 244 K CB 3.012 35.441 32.500 -0.118 0.000 1.189 244 K HN 0.532 nan 8.250 nan 0.000 0.428 245 V N 3.503 123.328 119.914 -0.148 0.000 2.340 245 V HA 0.222 4.359 4.120 0.029 0.000 0.277 245 V C -2.470 173.576 176.094 -0.080 0.000 1.017 245 V CA -2.041 60.217 62.300 -0.071 0.000 0.820 245 V CB 1.052 32.812 31.823 -0.105 0.000 1.028 245 V HN 0.608 nan 8.190 nan 0.000 0.436 246 P HA 0.170 nan 4.420 nan 0.000 0.267 246 P C 1.098 178.393 177.300 -0.009 0.000 1.205 246 P CA -0.051 63.033 63.100 -0.028 0.000 0.765 246 P CB 0.593 32.292 31.700 -0.002 0.000 0.828 247 M N 2.559 122.156 119.600 -0.005 0.000 2.279 247 M HA -0.130 4.367 4.480 0.029 0.000 0.264 247 M C 1.312 177.706 176.300 0.157 0.000 1.062 247 M CA 1.659 56.996 55.300 0.062 0.000 1.099 247 M CB -1.338 31.307 32.600 0.074 0.000 1.394 247 M HN 0.420 nan 8.290 nan 0.000 0.426 248 N N 0.165 118.925 118.700 0.100 0.000 2.550 248 N HA -0.082 4.675 4.740 0.029 0.000 0.186 248 N C 0.872 176.460 175.510 0.130 0.000 1.110 248 N CA 1.402 54.527 53.050 0.125 0.000 0.912 248 N CB -0.983 37.542 38.487 0.063 0.000 0.968 248 N HN 0.408 nan 8.380 nan 0.000 0.448 249 T N -3.366 111.244 114.554 0.094 0.000 3.182 249 T HA 0.348 4.715 4.350 0.029 0.000 0.277 249 T C 0.137 174.871 174.700 0.056 0.000 1.013 249 T CA -0.595 61.552 62.100 0.079 0.000 0.900 249 T CB -0.306 68.595 68.868 0.055 0.000 1.098 249 T HN -0.119 nan 8.240 nan 0.000 0.543 250 V N 2.654 122.581 119.914 0.022 0.000 2.583 250 V HA 0.314 4.451 4.120 0.029 0.000 0.287 250 V C 0.184 176.213 176.094 -0.107 0.000 1.051 250 V CA -0.750 61.465 62.300 -0.143 0.000 1.010 250 V CB 1.223 32.764 31.823 -0.470 0.000 0.988 250 V HN 0.421 nan 8.190 nan 0.000 0.478 251 D N 3.456 123.819 120.400 -0.061 0.000 2.422 251 D HA 0.171 4.829 4.640 0.029 0.000 0.227 251 D C 0.588 176.924 176.300 0.060 0.000 1.190 251 D CA -0.112 53.926 54.000 0.062 0.000 0.905 251 D CB 0.334 41.175 40.800 0.067 0.000 1.034 251 D HN 0.394 nan 8.370 nan 0.000 0.507 252 F N 1.512 121.576 119.950 0.191 0.000 2.604 252 F HA 0.111 4.652 4.527 0.023 0.000 0.298 252 F C 2.488 178.463 175.800 0.292 0.000 1.131 252 F CA 0.619 58.780 58.000 0.268 0.000 1.457 252 F CB 0.291 39.492 39.000 0.336 0.000 1.095 252 F HN 0.511 nan 8.300 nan 0.000 0.574 253 G N -2.384 106.622 108.800 0.344 0.000 2.813 253 G HA2 -0.054 3.923 3.960 0.029 0.000 0.209 253 G HA3 -0.054 3.923 3.960 0.029 0.000 0.209 253 G C 0.162 175.217 174.900 0.259 0.000 1.150 253 G CA 0.302 45.557 45.100 0.259 0.000 0.785 253 G HN 0.334 nan 8.290 nan 0.000 0.535 254 H N -0.835 118.308 119.070 0.121 0.000 3.012 254 H HA 0.296 4.869 4.556 0.029 0.000 0.367 254 H C -0.956 174.402 175.328 0.051 0.000 1.211 254 H CA -0.585 55.506 56.048 0.073 0.000 1.139 254 H CB 2.269 32.058 29.762 0.045 0.000 1.838 254 H HN -0.161 nan 8.280 nan 0.000 0.550 255 V N 3.116 122.934 119.914 -0.160 0.000 2.673 255 V HA 0.033 4.170 4.120 0.029 0.000 0.303 255 V C 0.622 176.772 176.094 0.093 0.000 1.046 255 V CA 0.483 62.761 62.300 -0.037 0.000 1.126 255 V CB 0.845 32.599 31.823 -0.115 0.000 0.934 255 V HN 0.691 nan 8.190 nan 0.000 0.487 256 T N 5.649 120.212 114.554 0.016 0.000 2.795 256 T HA 0.480 4.848 4.350 0.029 0.000 0.282 256 T C -0.260 174.341 174.700 -0.164 0.000 0.980 256 T CA -0.357 61.722 62.100 -0.035 0.000 1.012 256 T CB 0.911 69.755 68.868 -0.038 0.000 0.936 256 T HN 0.861 nan 8.240 nan 0.000 0.457 257 E N 2.985 123.061 120.200 -0.206 0.000 2.291 257 E HA 0.432 4.799 4.350 0.029 0.000 0.276 257 E C -1.243 175.154 176.600 -0.338 0.000 0.896 257 E CA -0.670 55.530 56.400 -0.334 0.000 0.774 257 E CB 1.212 30.792 29.700 -0.200 0.000 1.227 257 E HN 0.828 nan 8.360 nan 0.000 0.413 258 E N 2.513 122.400 120.200 -0.521 0.000 2.423 258 E HA 0.346 4.713 4.350 0.029 0.000 0.280 258 E C -1.493 174.947 176.600 -0.266 0.000 1.030 258 E CA -1.051 55.182 56.400 -0.278 0.000 0.812 258 E CB 0.752 30.366 29.700 -0.144 0.000 1.313 258 E HN 0.294 nan 8.360 nan 0.000 0.456 259 W N 0.989 122.239 121.300 -0.084 0.000 2.390 259 W HA 0.468 5.146 4.660 0.032 0.000 0.312 259 W C 0.102 176.550 176.519 -0.119 0.000 1.123 259 W CA -0.537 56.773 57.345 -0.058 0.000 1.202 259 W CB 1.355 30.785 29.460 -0.049 0.000 1.251 259 W HN 0.095 nan 8.180 nan 0.000 0.511 260 R N 2.156 122.664 120.500 0.015 0.000 2.534 260 R HA 0.217 4.574 4.340 0.029 0.000 0.301 260 R C -1.179 174.969 176.300 -0.255 0.000 0.961 260 R CA -1.108 54.789 56.100 -0.338 0.000 0.871 260 R CB 1.550 31.142 30.300 -1.180 0.000 1.170 260 R HN 0.510 nan 8.270 nan 0.000 0.446 261 D N 2.243 122.556 120.400 -0.144 0.000 2.425 261 D HA 0.117 4.775 4.640 0.029 0.000 0.247 261 D C 0.259 176.531 176.300 -0.046 0.000 1.147 261 D CA 0.128 54.094 54.000 -0.057 0.000 0.879 261 D CB 0.793 41.573 40.800 -0.034 0.000 1.179 261 D HN 0.140 nan 8.370 nan 0.000 0.456 262 L N 3.044 124.289 121.223 0.038 0.000 2.410 262 L HA 0.086 4.444 4.340 0.029 0.000 0.273 262 L C 0.681 177.593 176.870 0.069 0.000 1.152 262 L CA -0.284 54.620 54.840 0.107 0.000 0.855 262 L CB 0.278 42.403 42.059 0.110 0.000 1.129 262 L HN 0.263 nan 8.230 nan 0.000 0.463 263 Q N 1.875 121.728 119.800 0.088 0.000 2.214 263 Q HA 0.338 4.695 4.340 0.029 0.000 0.251 263 Q C -0.329 175.687 176.000 0.027 0.000 0.936 263 Q CA -0.518 55.316 55.803 0.051 0.000 0.894 263 Q CB 1.869 30.644 28.738 0.061 0.000 1.252 263 Q HN 0.590 nan 8.270 nan 0.000 0.448 264 S N 0.723 116.432 115.700 0.015 0.000 2.568 264 S HA 0.433 4.920 4.470 0.029 0.000 0.282 264 S C 0.265 174.863 174.600 -0.004 0.000 1.338 264 S CA 0.229 58.430 58.200 0.002 0.000 1.045 264 S CB 0.409 63.611 63.200 0.004 0.000 0.873 264 S HN 0.857 nan 8.310 nan 0.000 0.516 265 A N 0.000 122.810 122.820 -0.017 0.000 2.254 265 A HA 0.000 4.337 4.320 0.029 0.000 0.244 265 A CA 0.000 52.025 52.037 -0.019 0.000 0.836 265 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 265 A HN 0.000 nan 8.150 nan 0.000 0.486