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 1k93_1_E DATA FIRST_RESID 5 DATA SEQUENCE TEEQIAEFKE AFSLFDKDGD GTITTKELGT VMRSLGQNPT EAELQDMINE DATA SEQUENCE VDADGNGTID FPEFLTMMAR KMKDTDSEEE IREAFRVFDK DGNGYISAAE DATA SEQUENCE LRHVMTNLGE KLTDEEVDEM IREADIDGDG QVNYEEFVQM MTA 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.693 174.700 -0.012 0.000 1.109 5 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 5 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 6 E N 0.284 120.470 120.200 -0.024 0.000 2.583 6 E HA 0.115 4.466 4.350 0.001 0.000 0.204 6 E C 1.384 177.958 176.600 -0.043 0.000 0.860 6 E CA -0.117 56.269 56.400 -0.024 0.000 1.473 6 E CB 0.619 30.308 29.700 -0.019 0.000 1.469 6 E HN 0.776 nan 8.360 nan 0.000 0.788 7 E N 1.298 121.462 120.200 -0.059 0.000 2.076 7 E HA -0.094 4.257 4.350 0.001 0.000 0.190 7 E C 1.922 178.420 176.600 -0.171 0.000 0.979 7 E CA 0.533 56.880 56.400 -0.088 0.000 0.807 7 E CB 0.159 29.815 29.700 -0.074 0.000 0.761 7 E HN 0.091 nan 8.360 nan 0.000 0.454 8 Q N 0.584 120.281 119.800 -0.172 0.000 2.096 8 Q HA -0.201 4.139 4.340 0.001 0.000 0.208 8 Q C 2.283 178.001 176.000 -0.470 0.000 0.993 8 Q CA 1.429 57.057 55.803 -0.293 0.000 0.862 8 Q CB -0.284 28.389 28.738 -0.109 0.000 0.915 8 Q HN 0.432 nan 8.270 nan 0.000 0.416 9 I N -0.161 120.314 120.570 -0.158 0.000 2.584 9 I HA -0.114 4.057 4.170 0.001 0.000 0.255 9 I C 2.338 178.442 176.117 -0.023 0.000 1.145 9 I CA 0.659 61.959 61.300 -0.000 0.000 1.462 9 I CB -0.462 37.577 38.000 0.064 0.000 1.102 9 I HN 0.002 nan 8.210 nan 0.000 0.433 10 A N 1.188 123.968 122.820 -0.067 0.000 1.940 10 A HA -0.225 4.096 4.320 0.001 0.000 0.219 10 A C 2.184 179.756 177.584 -0.021 0.000 1.176 10 A CA 1.800 53.822 52.037 -0.024 0.000 0.631 10 A CB -0.515 18.464 19.000 -0.035 0.000 0.814 10 A HN 0.473 nan 8.150 nan 0.000 0.446 11 E N -0.965 119.143 120.200 -0.152 0.000 2.047 11 E HA -0.120 4.230 4.350 0.001 0.000 0.191 11 E C 1.708 178.331 176.600 0.038 0.000 0.987 11 E CA 1.271 57.591 56.400 -0.133 0.000 0.799 11 E CB -0.340 29.174 29.700 -0.310 0.000 0.752 11 E HN 0.630 nan 8.360 nan 0.000 0.449 12 F N 1.639 121.677 119.950 0.147 0.000 2.046 12 F HA -0.157 4.370 4.527 0.001 0.000 0.297 12 F C 2.328 178.313 175.800 0.308 0.000 1.123 12 F CA 1.171 59.322 58.000 0.251 0.000 1.199 12 F CB -0.820 38.253 39.000 0.121 0.000 0.972 12 F HN -0.101 nan 8.300 nan 0.000 0.474 13 K N 0.192 120.862 120.400 0.449 0.000 2.281 13 K HA -0.200 4.121 4.320 0.001 0.000 0.203 13 K C 2.008 178.880 176.600 0.452 0.000 1.046 13 K CA 1.166 57.755 56.287 0.502 0.000 0.938 13 K CB -0.035 32.689 32.500 0.373 0.000 0.737 13 K HN 0.126 nan 8.250 nan 0.000 0.458 14 E N 0.252 120.632 120.200 0.300 0.000 2.072 14 E HA -0.087 4.264 4.350 0.001 0.000 0.190 14 E C 1.794 178.537 176.600 0.239 0.000 0.982 14 E CA 1.111 57.644 56.400 0.223 0.000 0.803 14 E CB -0.039 29.741 29.700 0.134 0.000 0.755 14 E HN 0.423 nan 8.360 nan 0.000 0.453 15 A N 0.217 123.199 122.820 0.270 0.000 1.968 15 A HA -0.126 4.195 4.320 0.001 0.000 0.217 15 A C 1.988 179.696 177.584 0.206 0.000 1.169 15 A CA 0.646 52.818 52.037 0.224 0.000 0.638 15 A CB -0.777 18.371 19.000 0.247 0.000 0.812 15 A HN 0.215 nan 8.150 nan 0.000 0.446 16 F N 1.382 121.345 119.950 0.022 0.000 2.184 16 F HA -0.187 4.340 4.527 0.000 0.000 0.301 16 F C 2.305 178.093 175.800 -0.021 0.000 1.076 16 F CA 1.750 59.661 58.000 -0.148 0.000 1.295 16 F CB -0.154 38.597 39.000 -0.416 0.000 1.026 16 F HN 0.181 nan 8.300 nan 0.000 0.494 17 S N -0.469 115.374 115.700 0.237 0.000 2.603 17 S HA 0.089 4.559 4.470 0.001 0.000 0.220 17 S C 1.894 176.544 174.600 0.083 0.000 0.967 17 S CA 0.073 58.373 58.200 0.167 0.000 0.920 17 S CB -0.067 63.252 63.200 0.199 0.000 0.773 17 S HN 0.288 nan 8.310 nan 0.000 0.529 18 L N -0.865 120.403 121.223 0.075 0.000 2.354 18 L HA 0.302 4.643 4.340 0.001 0.000 0.212 18 L C 0.695 177.612 176.870 0.078 0.000 1.091 18 L CA 0.784 55.665 54.840 0.069 0.000 0.828 18 L CB 0.206 42.319 42.059 0.090 0.000 0.973 18 L HN 0.303 nan 8.230 nan 0.000 0.461 19 F N -0.299 119.579 119.950 -0.119 0.000 2.749 19 F HA 0.293 4.820 4.527 0.001 0.000 0.380 19 F C -0.337 175.348 175.800 -0.192 0.000 1.365 19 F CA -0.956 56.958 58.000 -0.143 0.000 1.186 19 F CB 0.321 39.229 39.000 -0.153 0.000 1.080 19 F HN -0.188 nan 8.300 nan 0.000 0.513 20 D N 1.860 122.192 120.400 -0.114 0.000 2.458 20 D HA 0.147 4.788 4.640 0.001 0.000 0.258 20 D C 0.198 176.413 176.300 -0.143 0.000 1.134 20 D CA -0.111 53.816 54.000 -0.122 0.000 0.915 20 D CB 0.679 41.384 40.800 -0.159 0.000 1.028 20 D HN -0.160 nan 8.370 nan 0.000 0.508 21 K N 2.443 122.725 120.400 -0.196 0.000 3.322 21 K HA 0.032 4.352 4.320 0.001 0.000 0.291 21 K C -0.181 176.370 176.600 -0.081 0.000 1.131 21 K CA 0.131 56.325 56.287 -0.154 0.000 1.185 21 K CB 0.132 32.521 32.500 -0.184 0.000 1.338 21 K HN 0.419 nan 8.250 nan 0.000 0.380 22 D N -1.759 118.607 120.400 -0.056 0.000 2.526 22 D HA 0.089 4.729 4.640 0.001 0.000 0.293 22 D C 1.069 177.369 176.300 0.000 0.000 1.081 22 D CA 1.354 55.341 54.000 -0.023 0.000 0.924 22 D CB 0.594 41.384 40.800 -0.017 0.000 1.498 22 D HN 0.306 nan 8.370 nan 0.000 0.497 23 G N 0.823 109.630 108.800 0.011 0.000 2.253 23 G HA2 -0.224 3.736 3.960 0.001 0.000 0.251 23 G HA3 -0.224 3.736 3.960 0.001 0.000 0.251 23 G C 0.612 175.564 174.900 0.087 0.000 0.998 23 G CA 0.534 45.659 45.100 0.042 0.000 0.621 23 G HN 0.373 nan 8.290 nan 0.000 0.524 24 D N 1.368 121.823 120.400 0.091 0.000 2.358 24 D HA 0.366 5.007 4.640 0.001 0.000 0.224 24 D C 1.622 178.060 176.300 0.229 0.000 1.123 24 D CA 0.847 54.926 54.000 0.133 0.000 0.833 24 D CB -0.344 40.513 40.800 0.094 0.000 0.946 24 D HN 1.285 nan 8.370 nan 0.000 0.505 25 G N 2.518 111.478 108.800 0.268 0.000 2.393 25 G HA2 -0.262 3.698 3.960 0.001 0.000 0.299 25 G HA3 -0.262 3.698 3.960 0.001 0.000 0.299 25 G C 0.458 175.535 174.900 0.296 0.000 0.990 25 G CA 0.896 46.244 45.100 0.413 0.000 1.118 25 G HN 0.323 nan 8.290 nan 0.000 0.513 26 T N -2.119 112.487 114.554 0.086 0.000 3.734 26 T HA 0.545 4.896 4.350 0.001 0.000 0.238 26 T C 0.768 175.437 174.700 -0.052 0.000 1.205 26 T CA -0.142 61.994 62.100 0.060 0.000 1.606 26 T CB -0.029 68.888 68.868 0.082 0.000 0.832 26 T HN 1.235 nan 8.240 nan 0.000 0.655 27 I N 0.064 120.514 120.570 -0.200 0.000 3.194 27 I HA 0.542 4.712 4.170 0.001 0.000 0.283 27 I C 0.647 176.690 176.117 -0.123 0.000 1.199 27 I CA -0.769 60.401 61.300 -0.216 0.000 1.328 27 I CB 0.346 38.089 38.000 -0.429 0.000 1.404 27 I HN 0.413 nan 8.210 nan 0.000 0.618 28 T N -0.639 113.856 114.554 -0.098 0.000 2.897 28 T HA 0.279 4.629 4.350 0.001 0.000 0.278 28 T C 0.796 175.444 174.700 -0.087 0.000 0.981 28 T CA -0.482 61.580 62.100 -0.064 0.000 0.973 28 T CB 1.280 70.126 68.868 -0.037 0.000 1.092 28 T HN 0.669 nan 8.240 nan 0.000 0.543 29 T N 0.245 114.764 114.554 -0.058 0.000 3.160 29 T HA 0.062 4.413 4.350 0.001 0.000 0.257 29 T C 1.536 176.190 174.700 -0.078 0.000 1.147 29 T CA 0.494 62.559 62.100 -0.058 0.000 1.064 29 T CB -0.212 68.638 68.868 -0.029 0.000 0.949 29 T HN 0.585 nan 8.240 nan 0.000 0.526 30 K N 1.375 121.724 120.400 -0.084 0.000 2.155 30 K HA -0.040 4.281 4.320 0.001 0.000 0.203 30 K C 2.237 178.735 176.600 -0.170 0.000 1.052 30 K CA 0.985 57.217 56.287 -0.093 0.000 0.948 30 K CB 0.095 32.561 32.500 -0.057 0.000 0.728 30 K HN 0.557 nan 8.250 nan 0.000 0.448 31 E N 0.753 120.813 120.200 -0.233 0.000 2.476 31 E HA -0.028 4.323 4.350 0.001 0.000 0.199 31 E C 1.839 178.227 176.600 -0.353 0.000 1.021 31 E CA 0.008 56.154 56.400 -0.423 0.000 0.907 31 E CB -0.048 29.296 29.700 -0.593 0.000 0.974 31 E HN 0.064 nan 8.360 nan 0.000 0.489 32 L N 2.352 123.434 121.223 -0.236 0.000 2.043 32 L HA -0.063 4.277 4.340 0.001 0.000 0.212 32 L C 2.166 178.963 176.870 -0.122 0.000 1.075 32 L CA 2.551 57.286 54.840 -0.174 0.000 0.752 32 L CB -0.823 41.194 42.059 -0.069 0.000 0.891 32 L HN 0.197 nan 8.230 nan 0.000 0.432 33 G N -2.395 106.332 108.800 -0.121 0.000 2.421 33 G HA2 -0.164 3.796 3.960 0.001 0.000 0.217 33 G HA3 -0.164 3.796 3.960 0.001 0.000 0.217 33 G C 1.397 176.223 174.900 -0.124 0.000 1.143 33 G CA 0.892 45.939 45.100 -0.089 0.000 0.784 33 G HN 0.445 nan 8.290 nan 0.000 0.541 34 T N 0.898 115.318 114.554 -0.223 0.000 2.788 34 T HA -0.090 4.260 4.350 0.001 0.000 0.268 34 T C 2.537 177.116 174.700 -0.203 0.000 1.044 34 T CA 1.232 63.168 62.100 -0.274 0.000 1.139 34 T CB -0.115 68.423 68.868 -0.549 0.000 0.867 34 T HN 0.082 nan 8.240 nan 0.000 0.454 35 V N 1.571 121.356 119.914 -0.216 0.000 2.283 35 V HA -0.079 4.041 4.120 0.001 0.000 0.243 35 V C 2.464 178.584 176.094 0.043 0.000 1.039 35 V CA 1.455 63.677 62.300 -0.129 0.000 1.016 35 V CB -0.604 31.030 31.823 -0.315 0.000 0.650 35 V HN 0.461 nan 8.190 nan 0.000 0.449 36 M N -0.667 118.985 119.600 0.086 0.000 2.337 36 M HA -0.202 4.279 4.480 0.001 0.000 0.261 36 M C 2.303 178.654 176.300 0.085 0.000 1.067 36 M CA 1.755 57.146 55.300 0.152 0.000 1.074 36 M CB -0.411 32.262 32.600 0.121 0.000 1.395 36 M HN 0.251 nan 8.290 nan 0.000 0.431 37 R N -0.365 120.154 120.500 0.032 0.000 2.105 37 R HA 0.102 4.443 4.340 0.001 0.000 0.214 37 R C 2.541 178.857 176.300 0.027 0.000 1.091 37 R CA 1.171 57.282 56.100 0.017 0.000 1.007 37 R CB -0.434 29.857 30.300 -0.015 0.000 0.912 37 R HN 0.378 nan 8.270 nan 0.000 0.450 38 S N 0.943 116.657 115.700 0.022 0.000 2.507 38 S HA -0.063 4.408 4.470 0.001 0.000 0.235 38 S C 1.480 176.122 174.600 0.071 0.000 0.988 38 S CA 0.807 59.028 58.200 0.035 0.000 0.944 38 S CB 0.039 63.255 63.200 0.026 0.000 0.762 38 S HN 0.048 nan 8.310 nan 0.000 0.526 39 L N 0.800 122.085 121.223 0.103 0.000 2.928 39 L HA 0.492 4.832 4.340 0.001 0.000 0.246 39 L C 1.073 178.019 176.870 0.127 0.000 1.239 39 L CA 0.638 55.569 54.840 0.151 0.000 1.035 39 L CB -0.304 41.914 42.059 0.264 0.000 1.360 39 L HN 0.378 nan 8.230 nan 0.000 0.529 40 G N 0.354 109.202 108.800 0.079 0.000 2.225 40 G HA2 -0.254 3.707 3.960 0.001 0.000 0.264 40 G HA3 -0.254 3.707 3.960 0.001 0.000 0.264 40 G C 0.054 174.985 174.900 0.051 0.000 1.060 40 G CA 0.296 45.430 45.100 0.055 0.000 0.833 40 G HN 0.474 nan 8.290 nan 0.000 0.498 41 Q N -0.709 119.120 119.800 0.048 0.000 2.340 41 Q HA 0.414 4.754 4.340 0.001 0.000 0.276 41 Q C -0.955 175.055 176.000 0.017 0.000 1.048 41 Q CA -0.946 54.878 55.803 0.034 0.000 0.832 41 Q CB 1.452 30.218 28.738 0.047 0.000 1.373 41 Q HN 0.255 nan 8.270 nan 0.000 0.409 42 N N 2.717 121.419 118.700 0.004 0.000 2.918 42 N HA 0.246 4.986 4.740 0.001 0.000 0.270 42 N C -2.518 172.987 175.510 -0.008 0.000 1.536 42 N CA -0.945 52.102 53.050 -0.006 0.000 0.877 42 N CB 0.897 39.377 38.487 -0.013 0.000 1.190 42 N HN 0.430 nan 8.380 nan 0.000 0.492 43 P HA 0.083 nan 4.420 nan 0.000 0.272 43 P C 0.176 177.468 177.300 -0.013 0.000 1.223 43 P CA -0.026 63.069 63.100 -0.008 0.000 0.784 43 P CB 0.784 32.482 31.700 -0.004 0.000 0.923 44 T N -1.401 113.146 114.554 -0.013 0.000 2.909 44 T HA 0.143 4.493 4.350 0.001 0.000 0.286 44 T C 1.185 175.876 174.700 -0.015 0.000 1.002 44 T CA -0.628 61.463 62.100 -0.014 0.000 1.074 44 T CB 0.889 69.749 68.868 -0.013 0.000 0.984 44 T HN 0.288 nan 8.240 nan 0.000 0.495 45 E N 1.689 121.879 120.200 -0.016 0.000 2.171 45 E HA -0.174 4.176 4.350 0.001 0.000 0.197 45 E C 2.262 178.853 176.600 -0.014 0.000 0.997 45 E CA 1.597 57.987 56.400 -0.017 0.000 0.810 45 E CB -0.791 28.898 29.700 -0.018 0.000 0.738 45 E HN 0.880 nan 8.360 nan 0.000 0.467 46 A N 1.105 123.918 122.820 -0.012 0.000 1.930 46 A HA -0.182 4.139 4.320 0.001 0.000 0.217 46 A C 2.018 179.596 177.584 -0.010 0.000 1.175 46 A CA 1.365 53.395 52.037 -0.010 0.000 0.627 46 A CB -0.296 18.698 19.000 -0.010 0.000 0.815 46 A HN 0.228 nan 8.150 nan 0.000 0.443 47 E N 0.003 120.197 120.200 -0.010 0.000 2.107 47 E HA -0.049 4.302 4.350 0.001 0.000 0.191 47 E C 1.705 178.300 176.600 -0.008 0.000 0.982 47 E CA 0.806 57.200 56.400 -0.010 0.000 0.809 47 E CB -0.280 29.414 29.700 -0.011 0.000 0.756 47 E HN 0.591 nan 8.360 nan 0.000 0.459 48 L N 1.060 122.277 121.223 -0.009 0.000 2.450 48 L HA -0.181 4.160 4.340 0.001 0.000 0.224 48 L C 2.308 179.174 176.870 -0.006 0.000 1.149 48 L CA 0.623 55.459 54.840 -0.007 0.000 0.816 48 L CB -0.175 41.876 42.059 -0.014 0.000 0.932 48 L HN 0.156 nan 8.230 nan 0.000 0.449 49 Q N -0.103 119.693 119.800 -0.008 0.000 2.274 49 Q HA -0.088 4.253 4.340 0.001 0.000 0.198 49 Q C 1.779 177.777 176.000 -0.005 0.000 0.955 49 Q CA 1.399 57.198 55.803 -0.007 0.000 0.859 49 Q CB -0.213 28.520 28.738 -0.008 0.000 0.956 49 Q HN 0.635 nan 8.270 nan 0.000 0.516 50 D N 0.144 120.541 120.400 -0.006 0.000 2.218 50 D HA -0.159 4.482 4.640 0.001 0.000 0.204 50 D C 1.808 178.105 176.300 -0.005 0.000 0.976 50 D CA 1.218 55.215 54.000 -0.005 0.000 0.853 50 D CB -0.164 40.633 40.800 -0.006 0.000 0.939 50 D HN 0.160 nan 8.370 nan 0.000 0.481 51 M N -0.493 119.104 119.600 -0.005 0.000 2.191 51 M HA 0.085 4.565 4.480 0.001 0.000 0.262 51 M C 1.636 177.938 176.300 0.002 0.000 1.083 51 M CA 0.395 55.693 55.300 -0.005 0.000 1.154 51 M CB -0.133 32.462 32.600 -0.008 0.000 1.344 51 M HN -0.006 nan 8.290 nan 0.000 0.431 52 I N 1.523 122.096 120.570 0.006 0.000 3.387 52 I HA -0.180 3.991 4.170 0.001 0.000 0.298 52 I C 1.323 177.444 176.117 0.008 0.000 1.311 52 I CA 1.151 62.458 61.300 0.012 0.000 1.318 52 I CB -0.870 37.136 38.000 0.010 0.000 1.023 52 I HN 0.282 nan 8.210 nan 0.000 0.540 53 N N -0.627 118.075 118.700 0.004 0.000 2.516 53 N HA -0.040 4.700 4.740 0.001 0.000 0.197 53 N C 1.736 177.248 175.510 0.004 0.000 1.064 53 N CA 0.625 53.677 53.050 0.003 0.000 0.866 53 N CB 0.062 38.549 38.487 0.001 0.000 1.255 53 N HN 0.416 nan 8.380 nan 0.000 0.447 54 E N 0.058 120.259 120.200 0.002 0.000 2.011 54 E HA -0.104 4.246 4.350 0.001 0.000 0.191 54 E C 1.729 178.331 176.600 0.004 0.000 0.980 54 E CA 1.053 57.454 56.400 0.001 0.000 0.814 54 E CB -0.401 29.298 29.700 -0.002 0.000 0.775 54 E HN 0.105 nan 8.360 nan 0.000 0.454 55 V N 1.603 121.519 119.914 0.004 0.000 2.261 55 V HA -0.190 3.930 4.120 0.001 0.000 0.246 55 V C 0.958 177.061 176.094 0.014 0.000 1.047 55 V CA 2.387 64.691 62.300 0.007 0.000 1.015 55 V CB -0.286 31.539 31.823 0.003 0.000 0.642 55 V HN 0.328 nan 8.190 nan 0.000 0.446 56 D N -0.142 120.268 120.400 0.018 0.000 2.896 56 D HA 0.333 4.974 4.640 0.001 0.000 0.240 56 D C 0.684 176.994 176.300 0.016 0.000 1.193 56 D CA 0.535 54.548 54.000 0.023 0.000 0.983 56 D CB 0.263 41.080 40.800 0.029 0.000 1.074 56 D HN 0.462 nan 8.370 nan 0.000 0.496 57 A N 1.561 124.390 122.820 0.014 0.000 2.370 57 A HA 0.065 4.385 4.320 0.001 0.000 0.238 57 A C 1.663 179.254 177.584 0.012 0.000 1.289 57 A CA -0.194 51.850 52.037 0.011 0.000 0.885 57 A CB -0.036 18.969 19.000 0.008 0.000 0.961 57 A HN 0.290 nan 8.150 nan 0.000 0.499 58 D N 0.270 120.679 120.400 0.016 0.000 2.104 58 D HA 0.006 4.646 4.640 0.001 0.000 0.194 58 D C 1.582 177.890 176.300 0.014 0.000 0.994 58 D CA 2.412 56.423 54.000 0.017 0.000 0.830 58 D CB -0.043 40.771 40.800 0.023 0.000 0.959 58 D HN 0.638 nan 8.370 nan 0.000 0.452 59 G N -1.152 107.656 108.800 0.013 0.000 2.134 59 G HA2 -0.265 3.695 3.960 0.001 0.000 0.209 59 G HA3 -0.265 3.695 3.960 0.001 0.000 0.209 59 G C 0.800 175.706 174.900 0.010 0.000 0.993 59 G CA 0.532 45.638 45.100 0.010 0.000 0.669 59 G HN 0.344 nan 8.290 nan 0.000 0.519 60 N N -0.629 118.078 118.700 0.013 0.000 2.564 60 N HA 0.426 5.167 4.740 0.001 0.000 0.202 60 N C 1.882 177.398 175.510 0.009 0.000 1.052 60 N CA 1.756 54.813 53.050 0.012 0.000 0.872 60 N CB 0.147 38.645 38.487 0.017 0.000 1.303 60 N HN 1.331 nan 8.380 nan 0.000 0.440 61 G N -0.043 108.764 108.800 0.011 0.000 2.176 61 G HA2 -0.262 3.699 3.960 0.001 0.000 0.232 61 G HA3 -0.262 3.699 3.960 0.001 0.000 0.232 61 G C -0.007 174.896 174.900 0.005 0.000 0.986 61 G CA 0.522 45.626 45.100 0.006 0.000 0.643 61 G HN 0.471 nan 8.290 nan 0.000 0.522 62 T N 0.181 114.743 114.554 0.014 0.000 2.729 62 T HA 0.694 5.044 4.350 0.001 0.000 0.296 62 T C -0.077 174.647 174.700 0.041 0.000 0.928 62 T CA -0.519 61.592 62.100 0.017 0.000 1.045 62 T CB 1.942 70.824 68.868 0.024 0.000 0.902 62 T HN 0.358 nan 8.240 nan 0.000 0.500 63 I N 3.935 124.528 120.570 0.039 0.000 2.354 63 I HA 0.426 4.596 4.170 0.001 0.000 0.292 63 I C 0.220 176.453 176.117 0.194 0.000 0.989 63 I CA -0.634 60.730 61.300 0.106 0.000 1.188 63 I CB 1.506 39.572 38.000 0.109 0.000 1.342 63 I HN 0.791 nan 8.210 nan 0.000 0.457 64 D N 4.061 124.616 120.400 0.259 0.000 2.589 64 D HA 0.402 5.042 4.640 0.001 0.000 0.268 64 D C 0.707 177.106 176.300 0.166 0.000 1.182 64 D CA -0.407 53.810 54.000 0.361 0.000 1.087 64 D CB 0.243 41.227 40.800 0.306 0.000 1.186 64 D HN 0.216 nan 8.370 nan 0.000 0.620 65 F N -0.244 119.659 119.950 -0.078 0.000 2.039 65 F HA 0.100 4.627 4.527 0.001 0.000 0.294 65 F C -0.716 175.010 175.800 -0.123 0.000 1.130 65 F CA 0.765 58.538 58.000 -0.379 0.000 1.189 65 F CB -2.055 36.771 39.000 -0.290 0.000 0.983 65 F HN 0.259 nan 8.300 nan 0.000 0.471 66 P HA -0.215 nan 4.420 nan 0.000 0.218 66 P C 1.156 178.490 177.300 0.057 0.000 1.154 66 P CA 2.150 65.303 63.100 0.087 0.000 0.872 66 P CB -0.092 31.659 31.700 0.084 0.000 0.790 67 E N -2.006 118.247 120.200 0.088 0.000 2.028 67 E HA -0.153 4.198 4.350 0.001 0.000 0.190 67 E C 1.905 178.555 176.600 0.083 0.000 0.984 67 E CA 0.798 57.247 56.400 0.082 0.000 0.800 67 E CB -0.703 29.065 29.700 0.115 0.000 0.758 67 E HN 0.179 nan 8.360 nan 0.000 0.448 68 F N 2.022 121.940 119.950 -0.054 0.000 2.134 68 F HA -0.160 4.367 4.527 0.001 0.000 0.299 68 F C 1.944 177.628 175.800 -0.194 0.000 1.097 68 F CA 1.250 59.192 58.000 -0.096 0.000 1.264 68 F CB -0.272 38.690 39.000 -0.064 0.000 1.001 68 F HN -0.094 nan 8.300 nan 0.000 0.479 69 L N -0.598 120.487 121.223 -0.230 0.000 2.012 69 L HA -0.273 4.068 4.340 0.001 0.000 0.210 69 L C 2.316 179.016 176.870 -0.285 0.000 1.073 69 L CA 1.991 56.657 54.840 -0.290 0.000 0.748 69 L CB -1.462 40.572 42.059 -0.041 0.000 0.891 69 L HN 0.103 nan 8.230 nan 0.000 0.431 70 T N -0.513 113.946 114.554 -0.158 0.000 2.833 70 T HA -0.160 4.190 4.350 0.001 0.000 0.269 70 T C 1.935 176.535 174.700 -0.167 0.000 1.054 70 T CA 1.294 63.322 62.100 -0.120 0.000 1.135 70 T CB -0.145 68.691 68.868 -0.055 0.000 0.869 70 T HN 0.217 nan 8.240 nan 0.000 0.466 71 M N 0.439 119.908 119.600 -0.217 0.000 2.077 71 M HA -0.035 4.446 4.480 0.001 0.000 0.261 71 M C 2.299 178.408 176.300 -0.319 0.000 1.070 71 M CA 1.394 56.565 55.300 -0.216 0.000 1.125 71 M CB -0.383 32.113 32.600 -0.173 0.000 1.339 71 M HN 0.164 nan 8.290 nan 0.000 0.409 72 M N 0.023 119.269 119.600 -0.590 0.000 2.267 72 M HA -0.055 4.426 4.480 0.001 0.000 0.263 72 M C 1.593 177.666 176.300 -0.378 0.000 1.063 72 M CA 0.920 55.806 55.300 -0.690 0.000 1.090 72 M CB -1.575 30.106 32.600 -1.531 0.000 1.392 72 M HN 0.230 nan 8.290 nan 0.000 0.422 73 A N 0.536 123.184 122.820 -0.287 0.000 2.711 73 A HA 0.146 4.466 4.320 0.001 0.000 0.242 73 A C 1.616 179.147 177.584 -0.089 0.000 1.607 73 A CA 0.690 52.651 52.037 -0.126 0.000 1.370 73 A CB -0.719 18.225 19.000 -0.092 0.000 0.934 73 A HN 0.480 nan 8.150 nan 0.000 0.628 74 R N -1.401 119.044 120.500 -0.093 0.000 4.061 74 R HA 0.095 4.435 4.340 0.001 0.000 0.064 74 R C 1.485 177.756 176.300 -0.048 0.000 0.748 74 R CA 0.524 56.587 56.100 -0.061 0.000 2.017 74 R CB -0.330 29.930 30.300 -0.067 0.000 1.493 74 R HN 0.078 nan 8.270 nan 0.000 0.437 75 K N 0.651 121.009 120.400 -0.071 0.000 2.020 75 K HA -0.041 4.280 4.320 0.001 0.000 0.212 75 K C 0.840 177.432 176.600 -0.013 0.000 1.050 75 K CA 1.693 57.952 56.287 -0.046 0.000 0.929 75 K CB -0.306 32.152 32.500 -0.069 0.000 0.714 75 K HN 0.190 nan 8.250 nan 0.000 0.443 76 M N 1.378 120.980 119.600 0.002 0.000 3.224 76 M HA -0.064 4.417 4.480 0.001 0.000 0.188 76 M C 0.983 177.304 176.300 0.036 0.000 1.319 76 M CA 0.553 55.882 55.300 0.048 0.000 1.355 76 M CB -0.042 32.630 32.600 0.119 0.000 1.588 76 M HN -0.081 nan 8.290 nan 0.000 0.426 77 K N -0.166 120.245 120.400 0.019 0.000 2.273 77 K HA 0.090 4.410 4.320 0.001 0.000 0.206 77 K C 1.543 178.155 176.600 0.019 0.000 1.072 77 K CA 0.962 57.259 56.287 0.016 0.000 0.953 77 K CB 0.202 32.705 32.500 0.006 0.000 1.043 77 K HN 0.277 nan 8.250 nan 0.000 0.477 78 D N -1.207 119.204 120.400 0.017 0.000 2.379 78 D HA -0.054 4.587 4.640 0.001 0.000 0.218 78 D C 1.430 177.746 176.300 0.026 0.000 1.006 78 D CA 0.907 54.919 54.000 0.020 0.000 0.893 78 D CB 0.375 41.184 40.800 0.015 0.000 1.019 78 D HN 0.207 nan 8.370 nan 0.000 0.503 79 T N 0.011 114.581 114.554 0.026 0.000 2.881 79 T HA -0.205 4.146 4.350 0.001 0.000 0.270 79 T C 1.339 176.065 174.700 0.043 0.000 1.068 79 T CA 1.642 63.760 62.100 0.031 0.000 1.131 79 T CB -0.480 68.405 68.868 0.027 0.000 0.871 79 T HN -0.000 nan 8.240 nan 0.000 0.479 80 D N 0.349 120.777 120.400 0.046 0.000 2.411 80 D HA -0.032 4.609 4.640 0.001 0.000 0.226 80 D C 1.829 178.163 176.300 0.056 0.000 0.988 80 D CA 0.543 54.574 54.000 0.052 0.000 0.938 80 D CB -0.385 40.443 40.800 0.046 0.000 0.883 80 D HN 0.348 nan 8.370 nan 0.000 0.525 81 S N 0.001 115.735 115.700 0.057 0.000 2.559 81 S HA -0.226 4.244 4.470 0.001 0.000 0.250 81 S C 1.613 176.267 174.600 0.091 0.000 0.977 81 S CA 0.620 58.860 58.200 0.067 0.000 0.958 81 S CB -0.392 62.847 63.200 0.065 0.000 0.751 81 S HN 0.496 nan 8.310 nan 0.000 0.534 82 E N 1.592 121.849 120.200 0.095 0.000 2.233 82 E HA -0.312 4.038 4.350 0.001 0.000 0.210 82 E C 1.477 178.167 176.600 0.151 0.000 1.046 82 E CA 1.505 57.985 56.400 0.132 0.000 0.844 82 E CB -0.085 29.687 29.700 0.120 0.000 0.741 82 E HN 0.491 nan 8.360 nan 0.000 0.465 83 E N 0.449 120.710 120.200 0.102 0.000 2.049 83 E HA -0.220 4.130 4.350 0.001 0.000 0.198 83 E C 2.060 178.719 176.600 0.099 0.000 1.007 83 E CA 1.655 58.103 56.400 0.080 0.000 0.809 83 E CB -0.343 29.389 29.700 0.052 0.000 0.749 83 E HN 0.387 nan 8.360 nan 0.000 0.450 84 E N 0.615 120.879 120.200 0.106 0.000 2.110 84 E HA -0.100 4.251 4.350 0.001 0.000 0.193 84 E C 2.183 178.895 176.600 0.187 0.000 0.988 84 E CA 0.532 57.005 56.400 0.122 0.000 0.804 84 E CB -0.206 29.560 29.700 0.109 0.000 0.745 84 E HN 0.274 nan 8.360 nan 0.000 0.458 85 I N 0.311 121.022 120.570 0.235 0.000 2.142 85 I HA -0.297 3.874 4.170 0.001 0.000 0.240 85 I C 2.599 178.971 176.117 0.425 0.000 1.078 85 I CA 1.150 62.676 61.300 0.377 0.000 1.343 85 I CB -0.241 37.972 38.000 0.356 0.000 1.046 85 I HN 0.056 nan 8.210 nan 0.000 0.405 86 R N 1.078 121.786 120.500 0.346 0.000 2.105 86 R HA -0.202 4.138 4.340 0.001 0.000 0.239 86 R C 2.051 178.410 176.300 0.099 0.000 1.135 86 R CA 1.676 57.885 56.100 0.182 0.000 0.967 86 R CB -0.062 30.194 30.300 -0.073 0.000 0.861 86 R HN 0.467 nan 8.270 nan 0.000 0.442 87 E N -0.358 119.907 120.200 0.108 0.000 2.107 87 E HA -0.114 4.237 4.350 0.001 0.000 0.191 87 E C 1.963 178.628 176.600 0.108 0.000 0.982 87 E CA 0.840 57.286 56.400 0.077 0.000 0.809 87 E CB -0.045 29.691 29.700 0.061 0.000 0.756 87 E HN 0.413 nan 8.360 nan 0.000 0.459 88 A N 1.533 124.460 122.820 0.178 0.000 1.877 88 A HA -0.208 4.113 4.320 0.001 0.000 0.216 88 A C 2.006 179.685 177.584 0.160 0.000 1.186 88 A CA 1.214 53.395 52.037 0.240 0.000 0.620 88 A CB -0.889 18.361 19.000 0.417 0.000 0.822 88 A HN 0.332 nan 8.150 nan 0.000 0.443 89 F N 0.964 120.752 119.950 -0.270 0.000 2.063 89 F HA -0.279 4.248 4.527 0.001 0.000 0.298 89 F C 2.435 178.135 175.800 -0.167 0.000 1.109 89 F CA 2.345 59.975 58.000 -0.616 0.000 1.212 89 F CB -0.219 38.483 39.000 -0.497 0.000 0.973 89 F HN 0.138 nan 8.300 nan 0.000 0.480 90 R N -0.194 120.359 120.500 0.087 0.000 2.159 90 R HA -0.131 4.210 4.340 0.001 0.000 0.237 90 R C 2.054 178.308 176.300 -0.076 0.000 1.131 90 R CA 1.369 57.477 56.100 0.013 0.000 0.982 90 R CB -0.733 29.597 30.300 0.049 0.000 0.868 90 R HN 0.310 nan 8.270 nan 0.000 0.453 91 V N 0.359 120.239 119.914 -0.057 0.000 2.358 91 V HA -0.209 3.911 4.120 0.001 0.000 0.246 91 V C 1.857 177.819 176.094 -0.220 0.000 1.047 91 V CA 1.670 63.891 62.300 -0.131 0.000 1.035 91 V CB -0.501 31.227 31.823 -0.158 0.000 0.658 91 V HN 0.121 nan 8.190 nan 0.000 0.452 92 F N 0.299 120.102 119.950 -0.245 0.000 2.084 92 F HA -0.074 4.453 4.527 -0.000 0.000 0.296 92 F C 1.608 177.242 175.800 -0.275 0.000 1.111 92 F CA 1.482 59.335 58.000 -0.244 0.000 1.224 92 F CB -0.360 38.456 39.000 -0.308 0.000 0.991 92 F HN 0.117 nan 8.300 nan 0.000 0.471 93 D N 1.303 121.567 120.400 -0.227 0.000 2.669 93 D HA -0.068 4.572 4.640 0.001 0.000 0.229 93 D C 1.152 177.380 176.300 -0.119 0.000 1.092 93 D CA 0.286 54.154 54.000 -0.220 0.000 1.175 93 D CB -0.288 40.312 40.800 -0.333 0.000 1.133 93 D HN 0.201 nan 8.370 nan 0.000 0.471 94 K N 0.595 120.931 120.400 -0.107 0.000 2.286 94 K HA -0.147 4.173 4.320 0.001 0.000 0.203 94 K C 1.026 177.576 176.600 -0.083 0.000 1.045 94 K CA 1.240 57.459 56.287 -0.114 0.000 0.935 94 K CB 0.167 32.564 32.500 -0.171 0.000 0.737 94 K HN 0.541 nan 8.250 nan 0.000 0.460 95 D N -1.211 119.156 120.400 -0.055 0.000 2.407 95 D HA 0.015 4.655 4.640 0.001 0.000 0.208 95 D C 0.902 177.195 176.300 -0.011 0.000 1.083 95 D CA 0.489 54.471 54.000 -0.029 0.000 0.844 95 D CB 0.250 41.044 40.800 -0.010 0.000 0.967 95 D HN 0.132 nan 8.370 nan 0.000 0.506 96 G N 2.935 111.727 108.800 -0.014 0.000 2.273 96 G HA2 -0.335 3.625 3.960 0.001 0.000 0.280 96 G HA3 -0.335 3.625 3.960 0.001 0.000 0.280 96 G C 0.687 175.600 174.900 0.021 0.000 1.047 96 G CA 0.548 45.648 45.100 0.000 0.000 0.869 96 G HN 0.537 nan 8.290 nan 0.000 0.502 97 N N -0.107 118.622 118.700 0.048 0.000 2.422 97 N HA 0.254 4.995 4.740 0.001 0.000 0.181 97 N C 1.744 177.270 175.510 0.027 0.000 1.080 97 N CA 1.143 54.245 53.050 0.088 0.000 0.893 97 N CB -0.066 38.525 38.487 0.172 0.000 0.973 97 N HN 1.618 nan 8.380 nan 0.000 0.456 98 G N -0.777 108.026 108.800 0.005 0.000 2.176 98 G HA2 -0.228 3.732 3.960 0.001 0.000 0.232 98 G HA3 -0.228 3.732 3.960 0.001 0.000 0.232 98 G C -0.546 174.283 174.900 -0.118 0.000 0.986 98 G CA 0.142 45.178 45.100 -0.107 0.000 0.643 98 G HN 0.428 nan 8.290 nan 0.000 0.522 99 Y N -0.347 120.114 120.300 0.269 0.000 2.499 99 Y HA 0.706 5.256 4.550 0.000 0.000 0.347 99 Y C 0.573 176.506 175.900 0.055 0.000 0.987 99 Y CA -1.273 56.984 58.100 0.262 0.000 1.044 99 Y CB 1.559 40.113 38.460 0.157 0.000 1.245 99 Y HN 0.056 nan 8.280 nan 0.000 0.461 100 I N 2.830 123.506 120.570 0.176 0.000 2.315 100 I HA 0.290 4.460 4.170 0.001 0.000 0.291 100 I C -0.009 176.167 176.117 0.098 0.000 1.006 100 I CA -0.339 60.963 61.300 0.004 0.000 1.265 100 I CB 1.023 38.958 38.000 -0.109 0.000 1.387 100 I HN 0.656 nan 8.210 nan 0.000 0.475 101 S N 4.811 120.561 115.700 0.084 0.000 2.690 101 S HA 0.590 5.061 4.470 0.001 0.000 0.291 101 S C 1.026 175.678 174.600 0.088 0.000 1.138 101 S CA -0.185 58.063 58.200 0.081 0.000 1.013 101 S CB 1.986 65.228 63.200 0.070 0.000 1.053 101 S HN 0.683 nan 8.310 nan 0.000 0.539 102 A N 2.148 125.013 122.820 0.074 0.000 1.873 102 A HA 0.062 4.383 4.320 0.001 0.000 0.218 102 A C 2.451 180.095 177.584 0.099 0.000 1.193 102 A CA 2.316 54.399 52.037 0.077 0.000 0.629 102 A CB -1.872 17.161 19.000 0.054 0.000 0.826 102 A HN 1.529 nan 8.150 nan 0.000 0.447 103 A N -0.111 122.768 122.820 0.098 0.000 1.884 103 A HA -0.283 4.037 4.320 0.001 0.000 0.219 103 A C 1.915 179.634 177.584 0.225 0.000 1.197 103 A CA 2.005 54.124 52.037 0.136 0.000 0.637 103 A CB -0.810 18.263 19.000 0.122 0.000 0.827 103 A HN 0.687 nan 8.150 nan 0.000 0.450 104 E N -0.564 119.738 120.200 0.170 0.000 2.085 104 E HA -0.182 4.168 4.350 0.001 0.000 0.194 104 E C 2.045 178.784 176.600 0.231 0.000 0.994 104 E CA 1.109 57.605 56.400 0.161 0.000 0.801 104 E CB -0.336 29.414 29.700 0.082 0.000 0.743 104 E HN 0.643 nan 8.360 nan 0.000 0.453 105 L N 1.047 122.410 121.223 0.234 0.000 2.083 105 L HA -0.213 4.127 4.340 0.001 0.000 0.209 105 L C 2.785 179.781 176.870 0.210 0.000 1.083 105 L CA 1.112 56.127 54.840 0.291 0.000 0.752 105 L CB -0.138 42.040 42.059 0.197 0.000 0.899 105 L HN 0.081 nan 8.230 nan 0.000 0.433 106 R N -1.092 119.497 120.500 0.148 0.000 2.080 106 R HA -0.253 4.087 4.340 0.001 0.000 0.236 106 R C 2.170 178.489 176.300 0.030 0.000 1.137 106 R CA 2.170 58.307 56.100 0.063 0.000 0.943 106 R CB -0.393 29.913 30.300 0.011 0.000 0.846 106 R HN 0.432 nan 8.270 nan 0.000 0.431 107 H N -0.529 118.555 119.070 0.023 0.000 2.265 107 H HA -0.146 4.410 4.556 0.001 0.000 0.295 107 H C 2.090 177.394 175.328 -0.041 0.000 1.084 107 H CA 2.253 58.294 56.048 -0.011 0.000 1.261 107 H CB -0.332 29.414 29.762 -0.025 0.000 1.360 107 H HN -0.008 nan 8.280 nan 0.000 0.487 108 V N 0.362 120.315 119.914 0.065 0.000 2.380 108 V HA -0.341 3.780 4.120 0.001 0.000 0.251 108 V C 2.276 178.356 176.094 -0.024 0.000 1.063 108 V CA 1.699 63.933 62.300 -0.110 0.000 1.055 108 V CB -0.421 31.153 31.823 -0.415 0.000 0.657 108 V HN 0.397 nan 8.190 nan 0.000 0.455 109 M N 0.561 120.191 119.600 0.050 0.000 2.073 109 M HA -0.102 4.378 4.480 0.001 0.000 0.259 109 M C 2.662 178.970 176.300 0.013 0.000 1.079 109 M CA 2.515 57.845 55.300 0.051 0.000 1.131 109 M CB -1.999 30.645 32.600 0.073 0.000 1.316 109 M HN 0.644 nan 8.290 nan 0.000 0.415 110 T N -0.930 113.618 114.554 -0.010 0.000 2.822 110 T HA -0.140 4.210 4.350 0.001 0.000 0.270 110 T C 1.572 176.258 174.700 -0.024 0.000 1.064 110 T CA 1.543 63.624 62.100 -0.031 0.000 1.131 110 T CB -0.495 68.327 68.868 -0.078 0.000 0.858 110 T HN 0.293 nan 8.240 nan 0.000 0.483 111 N N 0.995 119.685 118.700 -0.016 0.000 2.376 111 N HA 0.147 4.888 4.740 0.001 0.000 0.177 111 N C 1.456 176.958 175.510 -0.013 0.000 1.024 111 N CA 0.590 53.632 53.050 -0.012 0.000 0.893 111 N CB -0.080 38.403 38.487 -0.007 0.000 0.980 111 N HN 0.431 nan 8.380 nan 0.000 0.439 112 L N 0.111 121.328 121.223 -0.011 0.000 2.627 112 L HA 0.159 4.500 4.340 0.001 0.000 0.232 112 L C 1.304 178.176 176.870 0.004 0.000 1.150 112 L CA 0.080 54.917 54.840 -0.004 0.000 0.917 112 L CB -0.157 41.904 42.059 0.003 0.000 1.104 112 L HN 0.208 nan 8.230 nan 0.000 0.445 113 G N 0.471 109.271 108.800 0.000 0.000 2.234 113 G HA2 -0.321 3.639 3.960 0.001 0.000 0.235 113 G HA3 -0.321 3.639 3.960 0.001 0.000 0.235 113 G C 0.362 175.264 174.900 0.004 0.000 0.997 113 G CA 0.179 45.280 45.100 0.001 0.000 0.623 113 G HN 0.392 nan 8.290 nan 0.000 0.514 114 E N 2.046 122.252 120.200 0.010 0.000 1.856 114 E HA 0.447 4.797 4.350 0.001 0.000 0.263 114 E C 0.490 177.095 176.600 0.008 0.000 1.137 114 E CA -0.520 55.888 56.400 0.013 0.000 1.007 114 E CB -0.023 29.692 29.700 0.025 0.000 1.117 114 E HN 0.135 nan 8.360 nan 0.000 0.438 115 K N 3.955 124.355 120.400 -0.000 0.000 2.436 115 K HA 0.124 4.444 4.320 0.001 0.000 0.282 115 K C -0.235 176.365 176.600 -0.002 0.000 1.044 115 K CA 0.182 56.465 56.287 -0.007 0.000 1.028 115 K CB 0.162 32.656 32.500 -0.010 0.000 0.919 115 K HN 0.584 nan 8.250 nan 0.000 0.474 116 L N 1.891 123.113 121.223 -0.003 0.000 2.341 116 L HA 0.366 4.706 4.340 0.001 0.000 0.267 116 L C 0.719 177.589 176.870 -0.001 0.000 1.009 116 L CA -1.002 53.840 54.840 0.004 0.000 0.819 116 L CB 2.096 44.165 42.059 0.016 0.000 1.323 116 L HN 0.613 nan 8.230 nan 0.000 0.425 117 T N -3.700 110.855 114.554 0.002 0.000 2.909 117 T HA 0.130 4.481 4.350 0.001 0.000 0.289 117 T C 0.504 175.206 174.700 0.004 0.000 1.005 117 T CA -0.746 61.355 62.100 0.001 0.000 1.084 117 T CB 1.139 70.008 68.868 0.002 0.000 0.975 117 T HN 0.475 nan 8.240 nan 0.000 0.509 118 D N 0.701 121.102 120.400 0.003 0.000 2.311 118 D HA -0.087 4.553 4.640 0.001 0.000 0.212 118 D C 1.799 178.106 176.300 0.010 0.000 0.972 118 D CA 0.843 54.848 54.000 0.007 0.000 0.887 118 D CB 0.080 40.884 40.800 0.006 0.000 0.915 118 D HN 0.618 nan 8.370 nan 0.000 0.497 119 E N 0.862 121.067 120.200 0.008 0.000 2.005 119 E HA -0.121 4.229 4.350 0.001 0.000 0.191 119 E C 2.034 178.640 176.600 0.010 0.000 0.987 119 E CA 0.671 57.076 56.400 0.008 0.000 0.814 119 E CB -0.212 29.491 29.700 0.005 0.000 0.772 119 E HN 0.438 nan 8.360 nan 0.000 0.453 120 E N 0.618 120.824 120.200 0.010 0.000 2.130 120 E HA -0.165 4.185 4.350 0.001 0.000 0.196 120 E C 2.257 178.868 176.600 0.017 0.000 0.998 120 E CA 1.201 57.608 56.400 0.012 0.000 0.806 120 E CB -0.121 29.586 29.700 0.012 0.000 0.738 120 E HN 0.003 nan 8.360 nan 0.000 0.459 121 V N 2.248 122.175 119.914 0.021 0.000 2.214 121 V HA -0.299 3.821 4.120 0.001 0.000 0.247 121 V C 1.831 177.943 176.094 0.029 0.000 1.051 121 V CA 2.211 64.530 62.300 0.031 0.000 1.003 121 V CB -0.520 31.323 31.823 0.034 0.000 0.635 121 V HN 0.267 nan 8.190 nan 0.000 0.447 122 D N -0.671 119.743 120.400 0.024 0.000 2.315 122 D HA -0.183 4.457 4.640 0.001 0.000 0.211 122 D C 2.133 178.443 176.300 0.016 0.000 0.977 122 D CA 0.916 54.928 54.000 0.021 0.000 0.894 122 D CB -0.072 40.737 40.800 0.016 0.000 0.910 122 D HN 0.449 nan 8.370 nan 0.000 0.490 123 E N 0.221 120.429 120.200 0.014 0.000 2.076 123 E HA -0.027 4.323 4.350 0.001 0.000 0.190 123 E C 2.221 178.826 176.600 0.008 0.000 0.979 123 E CA 0.335 56.741 56.400 0.009 0.000 0.807 123 E CB 0.004 29.709 29.700 0.008 0.000 0.761 123 E HN 0.370 nan 8.360 nan 0.000 0.454 124 M N 0.066 119.673 119.600 0.012 0.000 2.132 124 M HA -0.134 4.346 4.480 0.001 0.000 0.263 124 M C 2.142 178.446 176.300 0.007 0.000 1.065 124 M CA 0.917 56.222 55.300 0.008 0.000 1.122 124 M CB -0.156 32.455 32.600 0.018 0.000 1.365 124 M HN 0.055 nan 8.290 nan 0.000 0.411 125 I N 0.138 120.719 120.570 0.019 0.000 2.163 125 I HA -0.256 3.914 4.170 0.001 0.000 0.243 125 I C 2.552 178.679 176.117 0.017 0.000 1.085 125 I CA 1.540 62.854 61.300 0.024 0.000 1.347 125 I CB -1.209 36.810 38.000 0.033 0.000 1.044 125 I HN 0.269 nan 8.210 nan 0.000 0.408 126 R N 1.314 121.820 120.500 0.011 0.000 2.083 126 R HA -0.164 4.177 4.340 0.001 0.000 0.237 126 R C 2.172 178.472 176.300 0.001 0.000 1.137 126 R CA 1.401 57.505 56.100 0.006 0.000 0.951 126 R CB -0.501 29.801 30.300 0.004 0.000 0.851 126 R HN 0.314 nan 8.270 nan 0.000 0.434 127 E N -0.111 120.087 120.200 -0.004 0.000 2.035 127 E HA -0.227 4.123 4.350 0.001 0.000 0.204 127 E C 1.832 178.421 176.600 -0.018 0.000 1.025 127 E CA 1.896 58.288 56.400 -0.012 0.000 0.835 127 E CB -0.527 29.163 29.700 -0.017 0.000 0.764 127 E HN 0.420 nan 8.360 nan 0.000 0.457 128 A N 1.579 124.386 122.820 -0.022 0.000 1.969 128 A HA -0.128 4.192 4.320 0.001 0.000 0.218 128 A C 1.226 178.809 177.584 -0.002 0.000 1.169 128 A CA 0.657 52.677 52.037 -0.029 0.000 0.635 128 A CB -0.346 18.629 19.000 -0.042 0.000 0.810 128 A HN 0.197 nan 8.150 nan 0.000 0.445 129 D N -0.406 120.002 120.400 0.014 0.000 2.506 129 D HA 0.088 4.728 4.640 0.001 0.000 0.234 129 D C 0.681 176.989 176.300 0.013 0.000 1.143 129 D CA 0.525 54.540 54.000 0.025 0.000 0.871 129 D CB 0.411 41.224 40.800 0.021 0.000 1.190 129 D HN 0.341 nan 8.370 nan 0.000 0.459 130 I N 1.312 121.893 120.570 0.018 0.000 4.433 130 I HA -0.036 4.135 4.170 0.001 0.000 0.322 130 I C 0.670 176.792 176.117 0.010 0.000 1.284 130 I CA -0.016 61.289 61.300 0.009 0.000 1.269 130 I CB 0.286 38.290 38.000 0.006 0.000 1.219 130 I HN 0.335 nan 8.210 nan 0.000 0.436 131 D N 0.263 120.672 120.400 0.015 0.000 2.440 131 D HA 0.195 4.835 4.640 0.001 0.000 0.216 131 D C 1.296 177.597 176.300 0.002 0.000 1.150 131 D CA 0.126 54.132 54.000 0.010 0.000 0.832 131 D CB 0.348 41.158 40.800 0.017 0.000 0.992 131 D HN 0.179 nan 8.370 nan 0.000 0.502 132 G N 1.975 110.776 108.800 0.001 0.000 2.249 132 G HA2 -0.321 3.640 3.960 0.001 0.000 0.273 132 G HA3 -0.321 3.640 3.960 0.001 0.000 0.273 132 G C 0.583 175.473 174.900 -0.016 0.000 1.036 132 G CA 0.555 45.652 45.100 -0.005 0.000 0.824 132 G HN 0.537 nan 8.290 nan 0.000 0.504 133 D N -0.499 119.885 120.400 -0.027 0.000 2.355 133 D HA 0.242 4.882 4.640 0.001 0.000 0.218 133 D C 1.876 178.139 176.300 -0.061 0.000 1.004 133 D CA 0.751 54.714 54.000 -0.062 0.000 0.880 133 D CB -0.603 40.129 40.800 -0.112 0.000 0.911 133 D HN 1.578 nan 8.370 nan 0.000 0.528 134 G N 0.644 109.426 108.800 -0.030 0.000 2.159 134 G HA2 -0.277 3.683 3.960 0.001 0.000 0.256 134 G HA3 -0.277 3.683 3.960 0.001 0.000 0.256 134 G C 0.035 174.931 174.900 -0.008 0.000 0.977 134 G CA 0.587 45.677 45.100 -0.017 0.000 0.652 134 G HN 0.630 nan 8.290 nan 0.000 0.531 135 Q N -1.482 118.312 119.800 -0.010 0.000 2.615 135 Q HA 0.775 5.116 4.340 0.001 0.000 0.298 135 Q C -1.123 174.942 176.000 0.109 0.000 1.023 135 Q CA -1.264 54.560 55.803 0.035 0.000 0.768 135 Q CB 2.407 31.127 28.738 -0.031 0.000 1.500 135 Q HN 0.420 nan 8.270 nan 0.000 0.441 136 V N 2.209 122.254 119.914 0.217 0.000 2.407 136 V HA 0.338 4.458 4.120 0.001 0.000 0.291 136 V C -0.765 175.639 176.094 0.518 0.000 1.018 136 V CA -0.835 61.643 62.300 0.296 0.000 0.842 136 V CB 0.870 32.852 31.823 0.264 0.000 0.996 136 V HN 0.857 nan 8.190 nan 0.000 0.426 137 N N 2.912 121.904 118.700 0.486 0.000 2.447 137 N HA 0.182 4.923 4.740 0.001 0.000 0.271 137 N C 0.874 176.502 175.510 0.197 0.000 1.226 137 N CA -0.646 52.663 53.050 0.431 0.000 0.980 137 N CB 0.574 39.283 38.487 0.370 0.000 1.206 137 N HN 0.493 nan 8.380 nan 0.000 0.558 138 Y N 0.041 120.069 120.300 -0.454 0.000 2.114 138 Y HA -0.240 4.310 4.550 0.001 0.000 0.282 138 Y C 1.662 177.477 175.900 -0.143 0.000 1.165 138 Y CA 2.197 59.878 58.100 -0.698 0.000 1.148 138 Y CB -0.399 37.521 38.460 -0.900 0.000 0.972 138 Y HN 0.689 nan 8.280 nan 0.000 0.504 139 E N 0.486 120.539 120.200 -0.244 0.000 2.086 139 E HA -0.230 4.120 4.350 0.001 0.000 0.200 139 E C 2.132 178.630 176.600 -0.170 0.000 1.012 139 E CA 2.099 58.360 56.400 -0.231 0.000 0.812 139 E CB -0.288 29.375 29.700 -0.062 0.000 0.743 139 E HN 0.680 nan 8.360 nan 0.000 0.453 140 E N -0.539 119.636 120.200 -0.041 0.000 2.015 140 E HA -0.159 4.191 4.350 0.001 0.000 0.191 140 E C 1.942 178.536 176.600 -0.011 0.000 0.991 140 E CA 0.848 57.247 56.400 -0.000 0.000 0.802 140 E CB -0.337 29.407 29.700 0.074 0.000 0.759 140 E HN 0.207 nan 8.360 nan 0.000 0.447 141 F N 1.594 121.509 119.950 -0.059 0.000 2.147 141 F HA -0.299 4.229 4.527 0.001 0.000 0.301 141 F C 2.061 177.777 175.800 -0.140 0.000 1.084 141 F CA 1.222 59.204 58.000 -0.029 0.000 1.268 141 F CB -0.114 39.009 39.000 0.205 0.000 1.009 141 F HN -0.171 nan 8.300 nan 0.000 0.486 142 V N 0.183 119.992 119.914 -0.175 0.000 2.261 142 V HA -0.307 3.813 4.120 0.001 0.000 0.246 142 V C 2.451 178.429 176.094 -0.193 0.000 1.047 142 V CA 1.956 64.103 62.300 -0.254 0.000 1.015 142 V CB -0.802 30.760 31.823 -0.434 0.000 0.642 142 V HN 0.309 nan 8.190 nan 0.000 0.446 143 Q N -0.562 119.141 119.800 -0.163 0.000 1.985 143 Q HA -0.255 4.085 4.340 0.001 0.000 0.207 143 Q C 2.281 178.195 176.000 -0.144 0.000 0.996 143 Q CA 1.878 57.609 55.803 -0.120 0.000 0.851 143 Q CB -0.896 27.790 28.738 -0.087 0.000 0.921 143 Q HN 0.504 nan 8.270 nan 0.000 0.418 144 M N -0.530 118.965 119.600 -0.176 0.000 2.327 144 M HA -0.203 4.277 4.480 0.001 0.000 0.258 144 M C 1.644 177.787 176.300 -0.261 0.000 1.079 144 M CA 1.521 56.694 55.300 -0.211 0.000 1.056 144 M CB -0.154 32.293 32.600 -0.254 0.000 1.387 144 M HN 0.242 nan 8.290 nan 0.000 0.423 145 M N -1.174 118.246 119.600 -0.300 0.000 2.657 145 M HA 0.067 4.547 4.480 0.001 0.000 0.262 145 M C 1.794 178.016 176.300 -0.130 0.000 1.213 145 M CA 1.065 56.210 55.300 -0.257 0.000 1.182 145 M CB -0.398 32.000 32.600 -0.337 0.000 1.303 145 M HN 0.116 nan 8.290 nan 0.000 0.501 146 T N 1.370 115.858 114.554 -0.110 0.000 2.653 146 T HA -0.108 4.242 4.350 0.001 0.000 0.268 146 T C 0.949 175.618 174.700 -0.051 0.000 1.035 146 T CA 1.381 63.444 62.100 -0.061 0.000 1.154 146 T CB -0.639 68.194 68.868 -0.058 0.000 0.862 146 T HN 0.524 nan 8.240 nan 0.000 0.441 147 A N 0.000 122.781 122.820 -0.065 0.000 2.254 147 A HA 0.000 4.320 4.320 0.001 0.000 0.244 147 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 147 A CB 0.000 18.968 19.000 -0.054 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486