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 1vdt_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.601 176.600 0.001 0.000 0.988 1 K CA 0.000 56.240 56.287 -0.079 0.000 0.838 1 K CB 0.000 32.362 32.500 -0.231 0.000 1.064 2 V N 5.896 125.809 119.914 -0.001 0.000 2.364 2 V HA 0.469 nan 4.120 nan 0.000 0.272 2 V C -0.594 175.538 176.094 0.063 0.000 1.036 2 V CA -0.553 61.813 62.300 0.110 0.000 0.880 2 V CB -0.418 31.466 31.823 0.102 0.000 0.991 2 V HN 0.301 8.468 8.190 -0.039 0.000 0.460 3 F N 7.285 127.259 119.950 0.041 0.000 2.382 3 F HA 0.111 nan 4.527 nan 0.000 0.331 3 F C 0.854 176.577 175.800 -0.130 0.000 1.121 3 F CA 0.112 58.070 58.000 -0.069 0.000 1.183 3 F CB 1.457 40.358 39.000 -0.164 0.000 1.207 3 F HN 0.607 9.211 8.300 0.507 0.000 0.555 4 G N 1.172 110.006 108.800 0.057 0.000 2.539 4 G HA2 0.121 nan 3.960 nan 0.000 0.258 4 G HA3 0.121 nan 3.960 nan 0.000 0.258 4 G C -1.102 173.655 174.900 -0.239 0.000 1.202 4 G CA -0.720 44.360 45.100 -0.032 0.000 0.851 4 G HN 0.180 8.815 8.290 0.065 -0.306 0.556 5 R N 1.504 121.842 120.500 -0.270 0.000 2.080 5 R HA -0.278 nan 4.340 nan 0.000 0.236 5 R C 2.100 178.289 176.300 -0.185 0.000 1.137 5 R CA 3.734 59.614 56.100 -0.367 0.000 0.943 5 R CB 0.196 30.516 30.300 0.033 0.000 0.846 5 R HN 0.553 8.774 8.270 -0.081 0.000 0.431 6 c N -2.763 115.801 118.600 -0.060 0.000 2.435 6 c HA -0.138 nan 4.570 nan 0.000 0.279 6 c C 2.219 176.295 174.090 -0.024 0.000 1.321 6 c CA 2.564 58.879 56.329 -0.023 0.000 1.752 6 c CB -1.485 41.027 42.510 0.003 0.000 1.959 6 c HN 0.432 8.642 8.230 -0.033 0.000 0.500 7 E N 0.960 121.157 120.200 -0.006 0.000 2.051 7 E HA -0.310 nan 4.350 nan 0.000 0.192 7 E C 1.801 178.444 176.600 0.071 0.000 0.991 7 E CA 3.001 59.445 56.400 0.073 0.000 0.799 7 E CB -0.281 29.503 29.700 0.139 0.000 0.748 7 E HN -0.535 7.815 8.360 -0.017 0.000 0.449 8 L N -0.600 120.578 121.223 -0.075 0.000 2.056 8 L HA -0.291 nan 4.340 nan 0.000 0.207 8 L C 1.527 178.249 176.870 -0.246 0.000 1.078 8 L CA 3.017 57.630 54.840 -0.377 0.000 0.749 8 L CB -0.484 41.201 42.059 -0.623 0.000 0.901 8 L HN 0.013 8.173 8.230 -0.117 0.000 0.433 9 A N -1.217 121.512 122.820 -0.151 0.000 1.908 9 A HA -0.445 nan 4.320 nan 0.000 0.218 9 A C 1.828 179.381 177.584 -0.052 0.000 1.181 9 A CA 3.336 55.331 52.037 -0.069 0.000 0.627 9 A CB -1.135 17.858 19.000 -0.012 0.000 0.818 9 A HN 0.145 8.201 8.150 -0.158 0.000 0.445 10 A N -2.407 120.391 122.820 -0.036 0.000 1.898 10 A HA -0.291 nan 4.320 nan 0.000 0.216 10 A C 1.893 179.458 177.584 -0.032 0.000 1.181 10 A CA 2.856 54.879 52.037 -0.023 0.000 0.620 10 A CB -0.684 18.313 19.000 -0.004 0.000 0.819 10 A HN -0.094 8.037 8.150 -0.033 0.000 0.442 11 A N -1.372 121.433 122.820 -0.026 0.000 1.898 11 A HA -0.286 nan 4.320 nan 0.000 0.216 11 A C 2.350 179.945 177.584 0.019 0.000 1.181 11 A CA 2.922 54.965 52.037 0.011 0.000 0.620 11 A CB -0.680 18.339 19.000 0.032 0.000 0.819 11 A HN -0.244 7.889 8.150 -0.030 0.000 0.442 12 M N -1.528 118.016 119.600 -0.092 0.000 2.159 12 M HA -0.450 nan 4.480 nan 0.000 0.263 12 M C 1.974 178.206 176.300 -0.112 0.000 1.063 12 M CA 3.949 59.166 55.300 -0.139 0.000 1.110 12 M CB -0.057 32.425 32.600 -0.196 0.000 1.374 12 M HN 0.203 8.409 8.290 -0.140 0.000 0.411 13 K N -0.424 119.931 120.400 -0.075 0.000 2.002 13 K HA -0.355 nan 4.320 nan 0.000 0.209 13 K C 2.503 179.057 176.600 -0.076 0.000 1.048 13 K CA 3.568 59.821 56.287 -0.056 0.000 0.930 13 K CB -0.181 32.301 32.500 -0.030 0.000 0.714 13 K HN 0.078 8.289 8.250 -0.066 0.000 0.438 14 R N -0.878 119.559 120.500 -0.105 0.000 2.105 14 R HA -0.262 nan 4.340 nan 0.000 0.239 14 R C 2.080 178.225 176.300 -0.259 0.000 1.135 14 R CA 2.680 58.670 56.100 -0.183 0.000 0.967 14 R CB -0.146 30.013 30.300 -0.236 0.000 0.861 14 R HN -0.267 7.950 8.270 -0.088 0.000 0.442 15 H N -3.924 115.069 119.070 -0.129 0.000 2.547 15 H HA 0.047 nan 4.556 nan 0.000 0.266 15 H C -0.645 174.562 175.328 -0.202 0.000 0.988 15 H CA 0.706 56.655 56.048 -0.165 0.000 1.147 15 H CB 0.155 29.791 29.762 -0.209 0.000 1.365 15 H HN -0.565 7.568 8.280 -0.083 0.097 0.589 16 G N -2.168 106.579 108.800 -0.088 0.000 2.132 16 G HA2 -0.348 nan 3.960 nan 0.000 0.228 16 G HA3 -0.348 nan 3.960 nan 0.000 0.228 16 G C -0.007 174.808 174.900 -0.141 0.000 1.000 16 G CA 0.556 45.607 45.100 -0.082 0.000 0.693 16 G HN -0.106 7.944 8.290 -0.086 0.188 0.515 17 L N -2.807 118.258 121.223 -0.263 0.000 2.446 17 L HA 0.048 nan 4.340 nan 0.000 0.219 17 L C -0.179 176.634 176.870 -0.096 0.000 1.116 17 L CA 0.589 55.163 54.840 -0.444 0.000 0.844 17 L CB 0.476 41.951 42.059 -0.972 0.000 0.970 17 L HN -0.375 7.714 8.230 -0.235 0.000 0.457 18 D N -1.086 119.325 120.400 0.019 0.000 2.382 18 D HA -0.171 nan 4.640 nan 0.000 0.259 18 D C -0.155 176.251 176.300 0.177 0.000 1.224 18 D CA 1.603 55.686 54.000 0.139 0.000 0.894 18 D CB -0.185 40.667 40.800 0.088 0.000 1.127 18 D HN -0.278 8.074 8.370 -0.029 0.000 0.487 19 N N 1.847 120.701 118.700 0.257 0.000 2.741 19 N HA -0.470 nan 4.740 nan 0.000 0.250 19 N C -0.778 174.874 175.510 0.237 0.000 1.115 19 N CA 1.657 54.839 53.050 0.220 0.000 0.724 19 N CB -0.658 37.899 38.487 0.115 0.000 1.090 19 N HN 0.039 8.610 8.380 0.319 0.000 0.558 20 Y N 1.354 121.791 120.300 0.228 0.000 2.569 20 Y HA -0.245 nan 4.550 nan 0.000 0.332 20 Y C 0.210 176.303 175.900 0.322 0.000 1.120 20 Y CA 1.974 60.188 58.100 0.191 0.000 1.416 20 Y CB 0.338 38.846 38.460 0.080 0.000 1.210 20 Y HN -0.161 8.277 8.280 0.500 0.141 0.528 21 R N 5.973 126.300 120.500 -0.289 0.000 3.758 21 R HA -0.429 nan 4.340 nan 0.000 0.299 21 R C -0.193 176.099 176.300 -0.013 0.000 1.182 21 R CA 0.646 56.684 56.100 -0.104 0.000 0.809 21 R CB -2.795 27.547 30.300 0.069 0.000 1.249 21 R HN 0.823 8.746 8.270 -0.578 0.000 0.497 22 G N -6.186 102.591 108.800 -0.038 0.000 2.175 22 G HA2 -0.351 nan 3.960 nan 0.000 0.244 22 G HA3 -0.351 nan 3.960 nan 0.000 0.244 22 G C -0.808 173.970 174.900 -0.203 0.000 0.982 22 G CA 0.043 45.049 45.100 -0.157 0.000 0.641 22 G HN -0.079 8.093 8.290 0.002 0.119 0.527 23 Y N 2.475 122.829 120.300 0.090 0.000 2.404 23 Y HA 0.045 nan 4.550 nan 0.000 0.344 23 Y C -0.718 175.279 175.900 0.162 0.000 0.970 23 Y CA -1.441 56.678 58.100 0.032 0.000 1.180 23 Y CB 0.111 38.442 38.460 -0.214 0.000 1.138 23 Y HN -0.715 7.626 8.280 0.365 0.158 0.510 24 S N 4.276 120.112 115.700 0.226 0.000 2.576 24 S HA -0.107 nan 4.470 nan 0.000 0.272 24 S C 1.096 175.883 174.600 0.313 0.000 1.352 24 S CA -0.071 58.268 58.200 0.231 0.000 1.021 24 S CB 0.865 64.160 63.200 0.158 0.000 0.887 24 S HN 0.243 8.706 8.310 0.156 -0.059 0.542 25 L N 2.824 124.225 121.223 0.298 0.000 2.081 25 L HA -0.285 nan 4.340 nan 0.000 0.212 25 L C 1.375 178.407 176.870 0.270 0.000 1.080 25 L CA 2.832 57.862 54.840 0.316 0.000 0.754 25 L CB -0.329 41.838 42.059 0.180 0.000 0.893 25 L HN 0.030 8.661 8.230 0.228 -0.265 0.433 26 G N -3.928 105.011 108.800 0.232 0.000 2.450 26 G HA2 -0.498 nan 3.960 nan 0.000 0.220 26 G HA3 -0.498 nan 3.960 nan 0.000 0.220 26 G C 1.128 176.157 174.900 0.215 0.000 1.130 26 G CA 2.203 47.463 45.100 0.267 0.000 0.760 26 G HN 0.452 8.857 8.290 0.213 0.013 0.557 27 N N 2.195 120.988 118.700 0.156 0.000 2.120 27 N HA -0.254 nan 4.740 nan 0.000 0.188 27 N C 2.006 177.414 175.510 -0.170 0.000 1.024 27 N CA 3.920 57.012 53.050 0.069 0.000 0.852 27 N CB -0.077 38.386 38.487 -0.041 0.000 1.003 27 N HN -0.190 8.178 8.380 0.174 0.116 0.424 28 W N -1.264 119.980 121.300 -0.093 0.000 2.381 28 W HA -0.255 nan 4.660 nan 0.000 0.301 28 W C 1.900 178.284 176.519 -0.224 0.000 1.205 28 W CA 3.711 60.910 57.345 -0.244 0.000 1.285 28 W CB -0.147 29.181 29.460 -0.221 0.000 1.133 28 W HN -0.693 7.501 8.180 0.023 0.000 0.521 29 V N -0.470 119.477 119.914 0.054 0.000 2.358 29 V HA -0.519 nan 4.120 nan 0.000 0.246 29 V C 1.738 177.648 176.094 -0.308 0.000 1.047 29 V CA 4.573 66.859 62.300 -0.024 0.000 1.035 29 V CB -1.095 30.780 31.823 0.087 0.000 0.658 29 V HN -0.153 8.116 8.190 0.131 0.000 0.452 30 c N -0.219 118.045 118.600 -0.560 0.000 2.432 30 c HA -0.434 nan 4.570 nan 0.000 0.277 30 c C 1.546 175.319 174.090 -0.528 0.000 1.249 30 c CA 4.101 59.812 56.329 -1.029 0.000 1.725 30 c CB -2.409 39.757 42.510 -0.573 0.000 2.028 30 c HN -0.085 7.968 8.230 -0.295 0.000 0.477 31 A N -0.500 122.186 122.820 -0.225 0.000 1.877 31 A HA -0.380 nan 4.320 nan 0.000 0.216 31 A C 1.708 179.161 177.584 -0.219 0.000 1.186 31 A CA 3.321 55.262 52.037 -0.160 0.000 0.620 31 A CB -0.831 17.951 19.000 -0.364 0.000 0.822 31 A HN 0.077 8.118 8.150 -0.181 0.000 0.443 32 A N -1.838 120.854 122.820 -0.213 0.000 1.908 32 A HA -0.358 nan 4.320 nan 0.000 0.218 32 A C 1.969 179.384 177.584 -0.280 0.000 1.181 32 A CA 3.082 55.046 52.037 -0.121 0.000 0.627 32 A CB -0.782 18.242 19.000 0.039 0.000 0.818 32 A HN -0.056 7.979 8.150 -0.193 0.000 0.445 33 K N -0.272 119.750 120.400 -0.630 0.000 2.009 33 K HA -0.291 nan 4.320 nan 0.000 0.210 33 K C 2.580 178.654 176.600 -0.877 0.000 1.049 33 K CA 2.512 58.019 56.287 -1.300 0.000 0.929 33 K CB -0.203 31.218 32.500 -1.798 0.000 0.714 33 K HN -0.189 7.756 8.250 -0.508 0.000 0.440 34 F N -4.049 115.686 119.950 -0.357 0.000 2.569 34 F HA -0.015 nan 4.527 nan 0.000 0.295 34 F C 1.751 177.479 175.800 -0.119 0.000 1.115 34 F CA 1.846 59.724 58.000 -0.203 0.000 1.450 34 F CB -0.081 38.830 39.000 -0.148 0.000 1.107 34 F HN -0.227 7.705 8.300 -0.613 0.000 0.563 35 E N -1.878 118.341 120.200 0.032 0.000 2.086 35 E HA -0.094 nan 4.350 nan 0.000 0.190 35 E C 1.029 177.646 176.600 0.029 0.000 0.975 35 E CA 2.169 58.610 56.400 0.068 0.000 0.813 35 E CB 0.726 30.481 29.700 0.092 0.000 0.768 35 E HN 0.007 8.332 8.360 -0.058 0.000 0.457 36 S N -4.923 110.757 115.700 -0.033 0.000 2.787 36 S HA 0.061 nan 4.470 nan 0.000 0.255 36 S C -0.272 174.296 174.600 -0.054 0.000 1.051 36 S CA -0.107 58.086 58.200 -0.012 0.000 1.124 36 S CB 1.988 65.209 63.200 0.035 0.000 1.104 36 S HN -0.171 8.079 8.310 -0.100 0.000 0.623 37 N N 2.333 120.912 118.700 -0.202 0.000 2.735 37 N HA -0.330 nan 4.740 nan 0.000 0.248 37 N C -0.943 174.454 175.510 -0.189 0.000 1.083 37 N CA 1.395 54.242 53.050 -0.338 0.000 0.703 37 N CB -0.743 37.656 38.487 -0.147 0.000 1.005 37 N HN -0.331 7.819 8.380 -0.247 0.083 0.550 38 F N -9.687 110.246 119.950 -0.028 0.000 2.988 38 F HA -0.497 nan 4.527 nan 0.000 0.287 38 F C -1.741 174.131 175.800 0.120 0.000 0.781 38 F CA 0.485 58.501 58.000 0.027 0.000 1.221 38 F CB -3.130 35.906 39.000 0.061 0.000 1.392 38 F HN -0.311 7.873 8.300 -0.150 0.027 0.425 39 N N 0.059 118.896 118.700 0.229 0.000 2.457 39 N HA 0.331 nan 4.740 nan 0.000 0.250 39 N C 1.136 176.746 175.510 0.165 0.000 0.982 39 N CA -1.119 52.041 53.050 0.183 0.000 0.941 39 N CB 2.131 40.685 38.487 0.111 0.000 1.120 39 N HN -0.705 7.612 8.380 0.147 0.151 0.505 40 T N 3.722 118.395 114.554 0.197 0.000 2.929 40 T HA -0.228 nan 4.350 nan 0.000 0.271 40 T C 0.937 175.713 174.700 0.127 0.000 1.085 40 T CA 2.753 64.956 62.100 0.171 0.000 1.125 40 T CB -0.248 68.739 68.868 0.199 0.000 0.874 40 T HN 0.705 9.082 8.240 0.229 0.000 0.494 41 Q N -0.831 119.032 119.800 0.106 0.000 2.360 41 Q HA 0.070 nan 4.340 nan 0.000 0.202 41 Q C -0.655 175.391 176.000 0.076 0.000 0.915 41 Q CA -0.410 55.447 55.803 0.090 0.000 0.943 41 Q CB -0.013 28.766 28.738 0.070 0.000 1.064 41 Q HN -0.003 8.287 8.270 0.105 0.044 0.511 42 A N 0.375 123.237 122.820 0.070 0.000 2.511 42 A HA -0.042 nan 4.320 nan 0.000 0.242 42 A C -2.043 175.541 177.584 0.001 0.000 1.069 42 A CA 1.269 53.328 52.037 0.037 0.000 0.763 42 A CB 0.943 19.966 19.000 0.039 0.000 1.001 42 A HN -0.770 7.374 8.150 0.085 0.057 0.498 43 T N -2.468 112.054 114.554 -0.054 0.000 2.900 43 T HA 0.577 nan 4.350 nan 0.000 0.295 43 T C -1.143 173.467 174.700 -0.149 0.000 1.044 43 T CA -2.099 59.890 62.100 -0.184 0.000 0.995 43 T CB 2.438 71.168 68.868 -0.230 0.000 1.072 43 T HN -0.026 8.195 8.240 -0.033 0.000 0.473 44 N N 2.599 121.188 118.700 -0.185 0.000 2.425 44 N HA 0.253 nan 4.740 nan 0.000 0.289 44 N C -1.926 173.517 175.510 -0.112 0.000 1.074 44 N CA 0.609 53.597 53.050 -0.103 0.000 0.905 44 N CB 4.389 42.847 38.487 -0.047 0.000 1.586 44 N HN 0.245 8.458 8.380 -0.279 0.000 0.490 45 R N 3.414 123.866 120.500 -0.080 0.000 2.441 45 R HA 0.342 nan 4.340 nan 0.000 0.284 45 R C -0.805 175.478 176.300 -0.030 0.000 1.070 45 R CA -0.422 55.642 56.100 -0.059 0.000 1.047 45 R CB 0.650 30.925 30.300 -0.042 0.000 1.016 45 R HN 0.301 8.533 8.270 -0.065 0.000 0.477 46 N N 4.926 123.615 118.700 -0.018 0.000 2.459 46 N HA 0.441 nan 4.740 nan 0.000 0.288 46 N C 0.617 176.124 175.510 -0.004 0.000 1.186 46 N CA -0.179 52.869 53.050 -0.003 0.000 0.917 46 N CB 2.045 40.537 38.487 0.010 0.000 1.219 46 N HN 0.349 8.717 8.380 -0.021 0.000 0.525 47 T N -3.594 110.961 114.554 0.001 0.000 2.788 47 T HA -0.272 nan 4.350 nan 0.000 0.268 47 T C 0.309 175.006 174.700 -0.005 0.000 1.044 47 T CA 2.529 64.628 62.100 -0.001 0.000 1.139 47 T CB -0.709 68.161 68.868 0.003 0.000 0.867 47 T HN 0.394 8.638 8.240 0.006 0.000 0.454 48 D N 0.322 120.718 120.400 -0.006 0.000 2.378 48 D HA -0.061 nan 4.640 nan 0.000 0.227 48 D C 1.213 177.496 176.300 -0.028 0.000 1.012 48 D CA -0.582 53.408 54.000 -0.017 0.000 0.905 48 D CB -1.274 39.515 40.800 -0.020 0.000 0.895 48 D HN -0.346 8.024 8.370 0.000 0.000 0.532 49 G N -0.105 108.683 108.800 -0.020 0.000 2.199 49 G HA2 -0.408 nan 3.960 nan 0.000 0.254 49 G HA3 -0.408 nan 3.960 nan 0.000 0.254 49 G C -0.058 174.832 174.900 -0.017 0.000 0.982 49 G CA 0.010 45.098 45.100 -0.020 0.000 0.632 49 G HN 0.191 8.270 8.290 -0.014 0.203 0.529 50 S N 1.399 117.086 115.700 -0.021 0.000 2.655 50 S HA 0.470 nan 4.470 nan 0.000 0.265 50 S C -1.184 173.425 174.600 0.015 0.000 1.240 50 S CA 0.183 58.382 58.200 -0.002 0.000 0.986 50 S CB 1.785 64.970 63.200 -0.026 0.000 0.985 50 S HN -0.404 8.114 8.310 -0.027 -0.224 0.562 51 T N 1.003 115.589 114.554 0.054 0.000 2.909 51 T HA 0.468 nan 4.350 nan 0.000 0.299 51 T C -1.907 172.745 174.700 -0.080 0.000 1.073 51 T CA 0.185 62.236 62.100 -0.082 0.000 0.999 51 T CB 3.354 72.110 68.868 -0.187 0.000 1.098 51 T HN 0.397 8.719 8.240 0.137 0.000 0.477 52 D N 3.365 123.649 120.400 -0.194 0.000 2.177 52 D HA 0.637 nan 4.640 nan 0.000 0.247 52 D C -1.140 174.986 176.300 -0.290 0.000 1.063 52 D CA -1.146 52.816 54.000 -0.063 0.000 0.867 52 D CB 2.455 43.264 40.800 0.014 0.000 1.168 52 D HN 0.583 8.828 8.370 -0.208 0.000 0.445 53 Y N 0.191 120.549 120.300 0.097 0.000 2.391 53 Y HA 0.373 nan 4.550 nan 0.000 0.341 53 Y C -0.195 175.758 175.900 0.087 0.000 0.965 53 Y CA -0.952 57.198 58.100 0.083 0.000 1.067 53 Y CB 3.184 41.689 38.460 0.075 0.000 1.199 53 Y HN 0.341 8.777 8.280 0.318 0.035 0.450 54 G N 4.607 113.530 108.800 0.205 0.000 2.632 54 G HA2 -0.448 nan 3.960 nan 0.000 0.224 54 G HA3 -0.448 nan 3.960 nan 0.000 0.224 54 G C 0.015 174.987 174.900 0.120 0.000 1.341 54 G CA 0.119 45.314 45.100 0.157 0.000 0.880 54 G HN 0.547 8.933 8.290 0.161 0.000 0.566 55 I N 1.123 121.751 120.570 0.096 0.000 2.264 55 I HA -0.295 nan 4.170 nan 0.000 0.248 55 I C -0.381 175.762 176.117 0.043 0.000 1.111 55 I CA 1.989 63.326 61.300 0.062 0.000 1.382 55 I CB 0.464 38.468 38.000 0.007 0.000 1.060 55 I HN 0.406 8.672 8.210 0.093 0.000 0.418 56 L N -4.068 117.202 121.223 0.079 0.000 3.066 56 L HA 0.150 nan 4.340 nan 0.000 0.265 56 L C -1.269 175.807 176.870 0.343 0.000 1.232 56 L CA -1.568 53.349 54.840 0.127 0.000 1.031 56 L CB -0.197 41.901 42.059 0.066 0.000 1.379 56 L HN -0.325 7.945 8.230 0.095 0.018 0.563 57 Q N -3.306 116.636 119.800 0.236 0.000 2.431 57 Q HA -0.487 nan 4.340 nan 0.000 0.344 57 Q C -0.652 175.502 176.000 0.256 0.000 1.384 57 Q CA 1.351 57.288 55.803 0.224 0.000 0.984 57 Q CB -2.694 26.163 28.738 0.197 0.000 1.204 57 Q HN -0.336 7.842 8.270 0.172 0.195 0.392 58 I N -1.044 119.687 120.570 0.269 0.000 2.474 58 I HA -0.086 nan 4.170 nan 0.000 0.287 58 I C -0.516 175.803 176.117 0.337 0.000 1.048 58 I CA 0.097 61.544 61.300 0.245 0.000 1.383 58 I CB 1.084 39.204 38.000 0.199 0.000 1.412 58 I HN -0.119 8.253 8.210 0.270 0.000 0.531 59 N N 6.105 125.034 118.700 0.381 0.000 2.499 59 N HA 0.139 nan 4.740 nan 0.000 0.281 59 N C 0.767 176.483 175.510 0.343 0.000 1.098 59 N CA -0.044 53.223 53.050 0.363 0.000 0.979 59 N CB 1.823 40.516 38.487 0.343 0.000 1.121 59 N HN 0.116 8.744 8.380 0.414 0.000 0.466 60 S N 6.602 122.452 115.700 0.251 0.000 2.522 60 S HA -0.126 nan 4.470 nan 0.000 0.227 60 S C 1.045 175.609 174.600 -0.060 0.000 0.986 60 S CA 2.138 60.418 58.200 0.134 0.000 0.929 60 S CB 0.081 63.403 63.200 0.204 0.000 0.769 60 S HN 0.554 9.022 8.310 0.264 0.000 0.529 61 R N 0.383 120.763 120.500 -0.200 0.000 2.115 61 R HA -0.166 nan 4.340 nan 0.000 0.226 61 R C 1.276 177.076 176.300 -0.833 0.000 1.100 61 R CA 3.346 59.103 56.100 -0.570 0.000 0.980 61 R CB 0.405 30.250 30.300 -0.758 0.000 0.875 61 R HN -0.275 8.200 8.270 -0.097 -0.264 0.445 62 W N -4.555 116.571 121.300 -0.290 0.000 2.893 62 W HA 0.088 nan 4.660 nan 0.000 0.253 62 W C 1.973 178.069 176.519 -0.706 0.000 1.171 62 W CA 1.237 58.175 57.345 -0.678 0.000 1.480 62 W CB 1.489 30.174 29.460 -1.292 0.000 0.963 62 W HN -0.758 7.251 8.180 -0.286 0.000 0.637 63 W N -3.777 117.634 121.300 0.186 0.000 2.871 63 W HA 0.217 nan 4.660 nan 0.000 0.267 63 W C -0.774 175.773 176.519 0.047 0.000 1.180 63 W CA 1.367 58.782 57.345 0.117 0.000 1.463 63 W CB 2.785 32.313 29.460 0.112 0.000 0.966 63 W HN -0.266 7.986 8.180 0.120 0.000 0.605 64 c N -5.939 112.767 118.600 0.177 0.000 3.090 64 c HA 0.611 nan 4.570 nan 0.000 0.305 64 c C -2.054 172.022 174.090 -0.024 0.000 1.292 64 c CA -3.091 53.272 56.329 0.057 0.000 1.482 64 c CB 3.306 45.815 42.510 -0.001 0.000 1.897 64 c HN -0.743 7.581 8.230 0.157 0.000 0.469 65 N N 1.569 120.233 118.700 -0.060 0.000 2.425 65 N HA 0.150 nan 4.740 nan 0.000 0.268 65 N C -0.495 174.948 175.510 -0.112 0.000 0.991 65 N CA -0.283 52.724 53.050 -0.072 0.000 0.931 65 N CB 2.114 40.570 38.487 -0.052 0.000 1.130 65 N HN 0.304 8.651 8.380 -0.055 0.000 0.493 66 D N 4.886 125.231 120.400 -0.091 0.000 2.469 66 D HA 0.080 nan 4.640 nan 0.000 0.215 66 D C 0.420 176.705 176.300 -0.025 0.000 1.154 66 D CA -0.500 53.451 54.000 -0.083 0.000 0.832 66 D CB -0.159 40.623 40.800 -0.031 0.000 1.008 66 D HN 0.350 8.684 8.370 -0.059 0.000 0.506 67 G N -0.379 108.405 108.800 -0.028 0.000 2.168 67 G HA2 -0.409 nan 3.960 nan 0.000 0.263 67 G HA3 -0.409 nan 3.960 nan 0.000 0.263 67 G C 0.203 175.097 174.900 -0.010 0.000 0.977 67 G CA 0.472 45.561 45.100 -0.019 0.000 0.659 67 G HN 0.427 8.693 8.290 -0.039 0.000 0.533 68 R N -4.074 116.424 120.500 -0.002 0.000 2.544 68 R HA 0.206 nan 4.340 nan 0.000 0.426 68 R C -1.228 175.066 176.300 -0.009 0.000 0.943 68 R CA -0.590 55.510 56.100 0.000 0.000 1.162 68 R CB 1.157 31.468 30.300 0.019 0.000 1.588 68 R HN -0.403 8.085 8.270 0.001 -0.217 0.563 69 T N 4.550 119.088 114.554 -0.027 0.000 2.893 69 T HA 0.530 nan 4.350 nan 0.000 0.324 69 T C -2.541 172.109 174.700 -0.083 0.000 1.082 69 T CA -2.114 59.954 62.100 -0.054 0.000 0.983 69 T CB 0.898 69.726 68.868 -0.066 0.000 1.005 69 T HN -0.240 7.982 8.240 -0.030 0.000 0.475 70 P HA -0.054 nan 4.420 nan 0.000 0.263 70 P C 0.429 177.657 177.300 -0.120 0.000 1.195 70 P CA 0.100 63.151 63.100 -0.082 0.000 0.762 70 P CB 0.220 31.881 31.700 -0.064 0.000 0.799 71 G N 3.913 112.643 108.800 -0.117 0.000 2.160 71 G HA2 -0.294 nan 3.960 nan 0.000 0.244 71 G HA3 -0.294 nan 3.960 nan 0.000 0.244 71 G C -0.360 174.406 174.900 -0.223 0.000 1.022 71 G CA -0.047 44.964 45.100 -0.148 0.000 0.741 71 G HN 0.350 8.583 8.290 -0.094 0.000 0.508 72 S N -0.723 114.859 115.700 -0.197 0.000 2.562 72 S HA 0.052 nan 4.470 nan 0.000 0.281 72 S C 0.179 174.664 174.600 -0.192 0.000 1.333 72 S CA -0.204 57.856 58.200 -0.234 0.000 1.052 72 S CB 0.635 63.744 63.200 -0.152 0.000 0.884 72 S HN -0.665 7.529 8.310 -0.147 0.028 0.506 73 R N 4.628 124.999 120.500 -0.215 0.000 2.223 73 R HA 0.050 nan 4.340 nan 0.000 0.198 73 R C -0.153 176.103 176.300 -0.074 0.000 0.984 73 R CA -1.076 54.954 56.100 -0.117 0.000 1.018 73 R CB -0.348 29.915 30.300 -0.062 0.000 0.945 73 R HN 0.436 8.411 8.270 -0.312 0.108 0.479 74 N N -0.537 118.122 118.700 -0.069 0.000 2.699 74 N HA -0.289 nan 4.740 nan 0.000 0.256 74 N C 0.731 176.262 175.510 0.036 0.000 0.993 74 N CA 0.435 53.481 53.050 -0.007 0.000 0.759 74 N CB -1.216 37.264 38.487 -0.013 0.000 0.906 74 N HN -0.041 8.277 8.380 -0.104 0.000 0.541 75 L N -2.590 118.660 121.223 0.046 0.000 2.201 75 L HA -0.222 nan 4.340 nan 0.000 0.212 75 L C 0.667 177.670 176.870 0.223 0.000 1.105 75 L CA 2.470 57.377 54.840 0.112 0.000 0.775 75 L CB -0.145 41.936 42.059 0.037 0.000 0.913 75 L HN 0.333 8.441 8.230 -0.019 0.110 0.440 76 c N -3.982 114.784 118.600 0.277 0.000 2.626 76 c HA -0.021 nan 4.570 nan 0.000 0.266 76 c C -0.661 173.492 174.090 0.105 0.000 1.317 76 c CA -0.522 55.926 56.329 0.199 0.000 1.716 76 c CB -1.524 41.104 42.510 0.197 0.000 1.819 76 c HN -0.232 8.080 8.230 0.319 0.110 0.578 77 N N -1.063 117.687 118.700 0.083 0.000 2.688 77 N HA -0.368 nan 4.740 nan 0.000 0.258 77 N C -1.483 174.042 175.510 0.025 0.000 1.016 77 N CA 1.575 54.650 53.050 0.042 0.000 0.747 77 N CB -2.240 36.269 38.487 0.037 0.000 0.895 77 N HN -0.151 8.153 8.380 0.099 0.135 0.543 78 I N -7.464 113.118 120.570 0.020 0.000 2.894 78 I HA 0.653 nan 4.170 nan 0.000 0.302 78 I C -2.510 173.589 176.117 -0.030 0.000 1.188 78 I CA -3.213 58.085 61.300 -0.003 0.000 1.014 78 I CB 2.801 40.799 38.000 -0.002 0.000 1.242 78 I HN -0.422 8.037 8.210 0.031 -0.230 0.430 79 P HA 0.134 nan 4.420 nan 0.000 0.271 79 P C 0.520 177.727 177.300 -0.155 0.000 1.216 79 P CA -0.414 62.631 63.100 -0.092 0.000 0.776 79 P CB 0.393 32.050 31.700 -0.071 0.000 0.881 80 c N 3.136 121.559 118.600 -0.295 0.000 2.419 80 c HA -0.299 nan 4.570 nan 0.000 0.281 80 c C 2.388 176.218 174.090 -0.433 0.000 1.336 80 c CA 3.353 59.347 56.329 -0.559 0.000 1.770 80 c CB -1.388 40.325 42.510 -1.329 0.000 1.929 80 c HN 0.666 8.617 8.230 -0.283 0.110 0.509 81 S N 0.839 116.385 115.700 -0.257 0.000 2.419 81 S HA -0.305 nan 4.470 nan 0.000 0.233 81 S C 1.565 176.144 174.600 -0.036 0.000 1.016 81 S CA 3.319 61.470 58.200 -0.082 0.000 0.974 81 S CB -0.943 62.234 63.200 -0.040 0.000 0.786 81 S HN 0.160 8.305 8.310 -0.245 0.017 0.492 82 A N 2.135 124.923 122.820 -0.053 0.000 2.019 82 A HA -0.153 nan 4.320 nan 0.000 0.219 82 A C 1.851 179.434 177.584 -0.003 0.000 1.164 82 A CA 2.461 54.485 52.037 -0.022 0.000 0.644 82 A CB -0.669 18.315 19.000 -0.027 0.000 0.805 82 A HN -0.141 7.822 8.150 -0.084 0.136 0.449 83 L N -3.738 117.485 121.223 0.000 0.000 2.610 83 L HA -0.170 nan 4.340 nan 0.000 0.232 83 L C 0.299 177.223 176.870 0.091 0.000 1.149 83 L CA 1.148 56.017 54.840 0.047 0.000 0.872 83 L CB -0.402 41.706 42.059 0.083 0.000 0.992 83 L HN -0.401 7.655 8.230 -0.041 0.149 0.447 84 L N -5.027 116.251 121.223 0.091 0.000 2.640 84 L HA 0.064 nan 4.340 nan 0.000 0.230 84 L C -0.048 176.872 176.870 0.084 0.000 1.123 84 L CA -1.081 53.825 54.840 0.110 0.000 0.900 84 L CB 0.007 42.143 42.059 0.129 0.000 1.146 84 L HN -0.583 7.504 8.230 0.062 0.180 0.484 85 S N 0.501 116.239 115.700 0.064 0.000 2.563 85 S HA -0.166 nan 4.470 nan 0.000 0.284 85 S C 0.379 175.028 174.600 0.081 0.000 1.331 85 S CA 1.104 59.337 58.200 0.055 0.000 1.047 85 S CB 1.140 64.361 63.200 0.036 0.000 0.859 85 S HN -0.869 7.412 8.310 0.053 0.061 0.514 86 S N 2.610 118.348 115.700 0.063 0.000 2.419 86 S HA -0.149 nan 4.470 nan 0.000 0.233 86 S C 0.094 174.776 174.600 0.137 0.000 1.016 86 S CA 1.091 59.331 58.200 0.066 0.000 0.974 86 S CB 0.071 63.263 63.200 -0.015 0.000 0.786 86 S HN 0.205 8.539 8.310 0.040 0.000 0.492 87 D N 1.912 122.369 120.400 0.096 0.000 2.317 87 D HA 0.008 nan 4.640 nan 0.000 0.252 87 D C 0.033 176.368 176.300 0.058 0.000 1.174 87 D CA -0.541 53.518 54.000 0.098 0.000 0.866 87 D CB 0.700 41.534 40.800 0.056 0.000 1.127 87 D HN -0.783 7.603 8.370 0.062 0.022 0.467 88 I N -0.045 120.540 120.570 0.025 0.000 3.735 88 I HA 0.176 nan 4.170 nan 0.000 0.310 88 I C 0.745 176.688 176.117 -0.289 0.000 1.270 88 I CA 0.067 61.295 61.300 -0.120 0.000 1.207 88 I CB -0.388 37.487 38.000 -0.207 0.000 1.013 88 I HN 0.176 8.442 8.210 0.093 0.000 0.452 89 T N 4.053 118.426 114.554 -0.302 0.000 2.665 89 T HA -0.419 nan 4.350 nan 0.000 0.268 89 T C 1.275 175.834 174.700 -0.236 0.000 1.035 89 T CA 5.655 67.527 62.100 -0.380 0.000 1.151 89 T CB -0.857 67.935 68.868 -0.127 0.000 0.862 89 T HN -0.034 8.339 8.240 -0.157 -0.227 0.438 90 A N -0.411 122.331 122.820 -0.130 0.000 1.902 90 A HA -0.283 nan 4.320 nan 0.000 0.217 90 A C 1.834 179.358 177.584 -0.100 0.000 1.181 90 A CA 3.203 55.186 52.037 -0.089 0.000 0.623 90 A CB -0.916 18.057 19.000 -0.045 0.000 0.818 90 A HN 0.355 8.446 8.150 -0.098 0.000 0.443 91 S N -1.168 114.468 115.700 -0.106 0.000 2.356 91 S HA -0.347 nan 4.470 nan 0.000 0.223 91 S C 2.121 176.620 174.600 -0.168 0.000 1.032 91 S CA 4.186 62.331 58.200 -0.093 0.000 1.005 91 S CB -0.249 62.903 63.200 -0.079 0.000 0.867 91 S HN -0.258 7.990 8.310 -0.104 0.000 0.449 92 V N 2.326 122.073 119.914 -0.279 0.000 2.295 92 V HA -0.474 nan 4.120 nan 0.000 0.246 92 V C 1.738 177.633 176.094 -0.332 0.000 1.049 92 V CA 4.665 66.738 62.300 -0.379 0.000 1.024 92 V CB -0.835 30.690 31.823 -0.496 0.000 0.648 92 V HN 0.285 8.291 8.190 -0.307 0.000 0.447 93 N N -1.257 117.295 118.700 -0.247 0.000 2.166 93 N HA -0.267 nan 4.740 nan 0.000 0.186 93 N C 2.137 177.563 175.510 -0.139 0.000 1.019 93 N CA 2.988 55.928 53.050 -0.182 0.000 0.856 93 N CB -0.537 37.883 38.487 -0.111 0.000 0.993 93 N HN -0.022 8.216 8.380 -0.238 0.000 0.426 94 c N 0.302 118.836 118.600 -0.110 0.000 2.466 94 c HA -0.115 nan 4.570 nan 0.000 0.278 94 c C 1.354 175.351 174.090 -0.155 0.000 1.288 94 c CA 2.406 58.683 56.329 -0.086 0.000 1.722 94 c CB -1.954 40.537 42.510 -0.032 0.000 2.017 94 c HN -0.114 8.049 8.230 -0.112 0.000 0.488 95 A N 0.618 123.374 122.820 -0.106 0.000 1.940 95 A HA -0.424 nan 4.320 nan 0.000 0.219 95 A C 1.657 179.240 177.584 -0.002 0.000 1.176 95 A CA 3.517 55.581 52.037 0.045 0.000 0.631 95 A CB -0.904 18.080 19.000 -0.026 0.000 0.814 95 A HN 0.427 8.506 8.150 -0.118 0.000 0.446 96 K N -2.633 117.640 120.400 -0.212 0.000 2.097 96 K HA -0.385 nan 4.320 nan 0.000 0.206 96 K C 2.195 178.819 176.600 0.039 0.000 1.049 96 K CA 3.578 59.741 56.287 -0.206 0.000 0.933 96 K CB -0.249 31.968 32.500 -0.472 0.000 0.717 96 K HN -0.074 7.996 8.250 -0.288 0.007 0.442 97 K N -1.390 118.986 120.400 -0.040 0.000 2.057 97 K HA -0.264 nan 4.320 nan 0.000 0.206 97 K C 2.563 179.085 176.600 -0.130 0.000 1.050 97 K CA 2.869 59.150 56.287 -0.009 0.000 0.935 97 K CB -0.138 32.382 32.500 0.034 0.000 0.715 97 K HN -0.825 7.281 8.250 -0.092 0.088 0.439 98 I N -0.633 119.683 120.570 -0.423 0.000 2.179 98 I HA -0.427 nan 4.170 nan 0.000 0.242 98 I C 2.407 178.401 176.117 -0.205 0.000 1.088 98 I CA 4.040 64.938 61.300 -0.669 0.000 1.357 98 I CB 0.090 37.504 38.000 -0.976 0.000 1.051 98 I HN -0.188 7.717 8.210 -0.395 0.069 0.409 99 V N -0.545 119.411 119.914 0.070 0.000 2.913 99 V HA -0.300 nan 4.120 nan 0.000 0.260 99 V C 0.542 176.731 176.094 0.158 0.000 1.098 99 V CA 3.086 65.494 62.300 0.180 0.000 1.121 99 V CB -0.660 31.426 31.823 0.438 0.000 0.714 99 V HN 0.223 8.508 8.190 0.159 0.000 0.487 100 S N -2.988 112.804 115.700 0.153 0.000 2.527 100 S HA -0.115 nan 4.470 nan 0.000 0.222 100 S C 0.643 175.294 174.600 0.085 0.000 0.985 100 S CA 2.349 60.624 58.200 0.126 0.000 0.921 100 S CB 0.020 63.308 63.200 0.147 0.000 0.772 100 S HN -0.532 7.726 8.310 0.145 0.139 0.529 101 D N -0.292 120.150 120.400 0.071 0.000 2.392 101 D HA -0.146 nan 4.640 nan 0.000 0.228 101 D C 0.650 176.973 176.300 0.037 0.000 1.003 101 D CA 0.606 54.651 54.000 0.076 0.000 0.917 101 D CB 0.183 41.062 40.800 0.131 0.000 0.890 101 D HN -0.529 7.690 8.370 0.047 0.179 0.532 102 G N -2.250 106.570 108.800 0.035 0.000 2.612 102 G HA2 -0.328 nan 3.960 nan 0.000 0.200 102 G HA3 -0.328 nan 3.960 nan 0.000 0.200 102 G C 0.413 175.329 174.900 0.028 0.000 1.053 102 G CA 0.191 45.305 45.100 0.024 0.000 0.707 102 G HN -0.113 8.153 8.290 0.047 0.053 0.497 103 N N 2.255 120.964 118.700 0.014 0.000 2.236 103 N HA 0.138 nan 4.740 nan 0.000 0.196 103 N C 0.241 175.776 175.510 0.041 0.000 1.114 103 N CA -0.234 52.831 53.050 0.025 0.000 0.859 103 N CB 0.372 38.858 38.487 -0.002 0.000 0.982 103 N HN 0.148 8.527 8.380 -0.002 0.000 0.493 104 G N -0.601 108.224 108.800 0.041 0.000 2.566 104 G HA2 -0.474 nan 3.960 nan 0.000 0.280 104 G HA3 -0.474 nan 3.960 nan 0.000 0.280 104 G C 0.547 175.338 174.900 -0.181 0.000 1.225 104 G CA 0.471 45.595 45.100 0.040 0.000 0.966 104 G HN -0.294 7.961 8.290 0.039 0.059 0.560 105 M N 3.267 122.502 119.600 -0.609 0.000 2.659 105 M HA -0.256 nan 4.480 nan 0.000 0.243 105 M C 1.714 177.886 176.300 -0.214 0.000 1.111 105 M CA 1.758 56.571 55.300 -0.812 0.000 1.070 105 M CB -0.261 30.936 32.600 -2.337 0.000 1.525 105 M HN -0.226 7.661 8.290 -0.672 0.000 0.517 106 N N 1.382 120.118 118.700 0.060 0.000 2.519 106 N HA -0.291 nan 4.740 nan 0.000 0.186 106 N C 0.622 176.205 175.510 0.122 0.000 1.062 106 N CA 3.348 56.560 53.050 0.271 0.000 0.910 106 N CB -0.635 37.982 38.487 0.216 0.000 0.958 106 N HN -0.320 8.017 8.380 0.016 0.053 0.445 107 A N -0.285 122.508 122.820 -0.045 0.000 2.076 107 A HA -0.169 nan 4.320 nan 0.000 0.220 107 A C 0.005 177.412 177.584 -0.294 0.000 1.160 107 A CA 1.466 53.343 52.037 -0.266 0.000 0.653 107 A CB -0.041 18.583 19.000 -0.626 0.000 0.801 107 A HN -0.637 7.419 8.150 -0.073 0.050 0.455 108 W N -1.607 119.699 121.300 0.009 0.000 2.291 108 W HA 0.109 nan 4.660 nan 0.000 0.312 108 W C 0.230 176.826 176.519 0.129 0.000 1.061 108 W CA 0.063 57.441 57.345 0.055 0.000 1.296 108 W CB 0.548 30.016 29.460 0.014 0.000 1.223 108 W HN -0.259 7.974 8.180 0.336 0.148 0.421 109 V N 6.632 126.693 119.914 0.246 0.000 2.407 109 V HA -0.505 nan 4.120 nan 0.000 0.248 109 V C 1.243 177.433 176.094 0.160 0.000 1.055 109 V CA 4.290 66.691 62.300 0.169 0.000 1.049 109 V CB -0.598 31.288 31.823 0.105 0.000 0.662 109 V HN 0.828 9.134 8.190 0.192 0.000 0.455 110 A N -0.959 121.978 122.820 0.196 0.000 1.968 110 A HA -0.150 nan 4.320 nan 0.000 0.217 110 A C 1.319 178.992 177.584 0.149 0.000 1.169 110 A CA 3.109 55.228 52.037 0.137 0.000 0.638 110 A CB -0.530 18.578 19.000 0.180 0.000 0.812 110 A HN -0.362 8.186 8.150 0.248 -0.249 0.446 111 W N -0.707 120.634 121.300 0.069 0.000 2.379 111 W HA -0.366 nan 4.660 nan 0.000 0.307 111 W C 1.504 178.034 176.519 0.018 0.000 1.200 111 W CA 4.002 61.353 57.345 0.011 0.000 1.297 111 W CB 0.122 29.549 29.460 -0.055 0.000 1.140 111 W HN -0.858 7.481 8.180 0.433 0.101 0.507 112 R N -2.397 118.167 120.500 0.106 0.000 2.105 112 R HA -0.433 nan 4.340 nan 0.000 0.239 112 R C 1.935 178.112 176.300 -0.205 0.000 1.135 112 R CA 3.279 59.300 56.100 -0.130 0.000 0.967 112 R CB -0.541 29.800 30.300 0.069 0.000 0.861 112 R HN -0.255 8.248 8.270 0.389 0.000 0.442 113 N N -3.212 115.416 118.700 -0.121 0.000 2.415 113 N HA -0.007 nan 4.740 nan 0.000 0.176 113 N C 0.726 176.118 175.510 -0.196 0.000 1.042 113 N CA 1.794 54.764 53.050 -0.134 0.000 0.902 113 N CB 0.484 38.918 38.487 -0.088 0.000 0.986 113 N HN -0.234 8.105 8.380 -0.048 0.012 0.447 114 R N -4.109 116.249 120.500 -0.238 0.000 2.517 114 R HA 0.343 nan 4.340 nan 0.000 0.265 114 R C -0.007 176.186 176.300 -0.178 0.000 0.921 114 R CA 0.908 56.832 56.100 -0.294 0.000 1.054 114 R CB 1.761 31.700 30.300 -0.601 0.000 1.340 114 R HN -0.244 7.899 8.270 -0.212 0.000 0.551 115 c N -2.054 116.382 118.600 -0.274 0.000 2.553 115 c HA 0.271 nan 4.570 nan 0.000 0.447 115 c C -0.699 173.114 174.090 -0.461 0.000 1.351 115 c CA 0.274 56.454 56.329 -0.248 0.000 2.354 115 c CB 2.111 44.460 42.510 -0.268 0.000 2.905 115 c HN 0.019 7.906 8.230 -0.405 0.100 0.554 116 K N 2.168 122.005 120.400 -0.938 0.000 2.466 116 K HA -0.301 nan 4.320 nan 0.000 0.278 116 K C -0.090 176.302 176.600 -0.346 0.000 1.048 116 K CA 2.324 58.091 56.287 -0.866 0.000 1.088 116 K CB 0.121 31.987 32.500 -1.056 0.000 0.884 116 K HN 0.010 7.584 8.250 -1.126 0.000 0.478 117 G N 3.535 112.229 108.800 -0.177 0.000 2.162 117 G HA2 -0.299 nan 3.960 nan 0.000 0.260 117 G HA3 -0.299 nan 3.960 nan 0.000 0.260 117 G C -0.725 174.150 174.900 -0.042 0.000 0.976 117 G CA 0.110 45.164 45.100 -0.076 0.000 0.655 117 G HN 0.420 8.626 8.290 -0.139 0.000 0.533 118 T N -2.228 112.311 114.554 -0.026 0.000 2.923 118 T HA 0.174 nan 4.350 nan 0.000 0.281 118 T C -1.334 173.403 174.700 0.062 0.000 0.995 118 T CA -1.754 60.360 62.100 0.023 0.000 0.985 118 T CB 2.338 71.241 68.868 0.059 0.000 1.114 118 T HN -0.222 7.935 8.240 -0.054 0.051 0.548 119 D N 0.649 121.085 120.400 0.061 0.000 2.470 119 D HA 0.067 nan 4.640 nan 0.000 0.226 119 D C 1.143 177.514 176.300 0.118 0.000 1.196 119 D CA -0.673 53.365 54.000 0.064 0.000 0.979 119 D CB -0.812 40.001 40.800 0.021 0.000 1.059 119 D HN 0.119 8.515 8.370 0.044 0.000 0.515 120 V N 1.267 121.299 119.914 0.197 0.000 2.913 120 V HA -0.189 nan 4.120 nan 0.000 0.260 120 V C 1.443 177.719 176.094 0.303 0.000 1.098 120 V CA 1.818 64.337 62.300 0.364 0.000 1.121 120 V CB -0.784 31.239 31.823 0.334 0.000 0.714 120 V HN -0.176 8.096 8.190 0.164 0.016 0.487 121 Q N 0.836 120.732 119.800 0.160 0.000 2.234 121 Q HA -0.354 nan 4.340 nan 0.000 0.206 121 Q C 2.225 178.261 176.000 0.061 0.000 0.980 121 Q CA 2.715 58.586 55.803 0.114 0.000 0.869 121 Q CB -0.730 28.049 28.738 0.067 0.000 0.912 121 Q HN 0.036 8.341 8.270 0.130 0.042 0.436 122 A N -0.308 122.492 122.820 -0.033 0.000 2.024 122 A HA -0.195 nan 4.320 nan 0.000 0.220 122 A C 2.109 179.546 177.584 -0.244 0.000 1.164 122 A CA 2.517 54.444 52.037 -0.185 0.000 0.643 122 A CB -0.969 17.830 19.000 -0.334 0.000 0.806 122 A HN -0.450 7.665 8.150 -0.015 0.026 0.451 123 W N -2.568 118.770 121.300 0.063 0.000 2.525 123 W HA -0.214 nan 4.660 nan 0.000 0.259 123 W C 1.209 177.760 176.519 0.053 0.000 1.253 123 W CA 2.551 59.938 57.345 0.069 0.000 1.262 123 W CB 0.301 29.811 29.460 0.084 0.000 1.122 123 W HN -0.396 7.683 8.180 0.070 0.144 0.607 124 I N -7.429 113.262 120.570 0.201 0.000 4.081 124 I HA 0.304 nan 4.170 nan 0.000 0.333 124 I C -1.029 175.129 176.117 0.067 0.000 1.413 124 I CA -1.480 59.899 61.300 0.131 0.000 1.110 124 I CB 0.513 38.589 38.000 0.126 0.000 1.082 124 I HN -0.405 7.765 8.210 0.170 0.142 0.402 125 R N 2.217 122.738 120.500 0.035 0.000 2.590 125 R HA -0.115 nan 4.340 nan 0.000 0.274 125 R C 1.333 177.638 176.300 0.008 0.000 1.061 125 R CA 1.613 57.719 56.100 0.010 0.000 1.081 125 R CB -0.048 30.241 30.300 -0.019 0.000 0.984 125 R HN -0.634 7.531 8.270 0.024 0.119 0.448 126 G N 1.714 110.518 108.800 0.008 0.000 2.199 126 G HA2 -0.356 nan 3.960 nan 0.000 0.254 126 G HA3 -0.356 nan 3.960 nan 0.000 0.254 126 G C -0.308 174.600 174.900 0.013 0.000 0.982 126 G CA 0.051 45.156 45.100 0.007 0.000 0.632 126 G HN 0.578 8.873 8.290 0.009 0.000 0.529 127 c N 0.184 118.795 118.600 0.019 0.000 2.401 127 c HA 0.059 nan 4.570 nan 0.000 0.365 127 c C 0.198 174.297 174.090 0.015 0.000 1.250 127 c CA -0.599 55.741 56.329 0.019 0.000 2.131 127 c CB 0.515 43.040 42.510 0.025 0.000 2.445 127 c HN -0.327 7.847 8.230 0.024 0.070 0.550 128 R N 4.109 124.615 120.500 0.011 0.000 2.248 128 R HA 0.182 nan 4.340 nan 0.000 0.337 128 R C -1.248 175.057 176.300 0.007 0.000 1.106 128 R CA 0.298 56.403 56.100 0.008 0.000 0.959 128 R CB -0.294 30.009 30.300 0.005 0.000 1.075 128 R HN 0.340 8.616 8.270 0.010 0.000 0.480 129 L N 0.000 121.229 121.223 0.010 0.000 2.949 129 L HA 0.000 nan 4.340 nan 0.000 0.249 129 L CA 0.000 54.846 54.840 0.009 0.000 0.813 129 L CB 0.000 42.070 42.059 0.018 0.000 0.961 129 L HN 0.000 8.237 8.230 0.012 0.000 0.502