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 1j2a_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKGDPHVLLT TSAGNIELEL DKQKAPVSVQ NFVDYVNSGF YNNTTFHRVI DATA SEQUENCE PGFMIQGGGF TEQMQQKKPN PPIKNEADNG LRNTRGTIAM ARTADKDSAT DATA SEQUENCE SQFFINVADN AFLDHGQRDF GYAVFGKVVK GMDVADKISQ VPTHDVGPYQ DATA SEQUENCE NVPSKPVVIL SATVLP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.529 177.584 -0.091 0.000 1.274 1 A CA 0.000 51.980 52.037 -0.095 0.000 0.836 1 A CB 0.000 18.960 19.000 -0.067 0.000 0.831 2 K N 1.051 121.414 120.400 -0.061 0.000 2.245 2 K HA 0.467 4.787 4.320 -0.000 0.000 0.281 2 K C 0.608 177.199 176.600 -0.016 0.000 1.079 2 K CA 0.387 56.650 56.287 -0.039 0.000 1.000 2 K CB 0.378 32.871 32.500 -0.011 0.000 1.038 2 K HN 0.836 nan 8.250 nan 0.000 0.430 3 G N 2.295 111.083 108.800 -0.021 0.000 3.387 3 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.195 3 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.195 3 G C -0.162 174.775 174.900 0.061 0.000 1.853 3 G CA 0.355 45.462 45.100 0.011 0.000 0.879 3 G HN 0.637 nan 8.290 nan 0.000 0.651 4 D N -0.916 119.531 120.400 0.079 0.000 3.165 4 D HA 0.209 4.849 4.640 -0.000 0.000 0.264 4 D C -2.090 174.334 176.300 0.207 0.000 1.363 4 D CA -0.206 53.869 54.000 0.125 0.000 1.166 4 D CB -0.090 40.756 40.800 0.077 0.000 1.291 4 D HN 0.185 nan 8.370 nan 0.000 0.390 5 P HA 0.203 nan 4.420 nan 0.000 0.267 5 P C -1.193 176.230 177.300 0.205 0.000 1.205 5 P CA 0.457 63.662 63.100 0.175 0.000 0.765 5 P CB 0.587 32.367 31.700 0.133 0.000 0.828 6 H N 0.660 119.763 119.070 0.055 0.000 2.489 6 H HA 0.531 5.087 4.556 -0.000 0.000 0.343 6 H C -0.556 174.819 175.328 0.078 0.000 1.086 6 H CA -0.588 55.491 56.048 0.051 0.000 1.198 6 H CB 1.127 30.909 29.762 0.033 0.000 1.490 6 H HN 0.029 nan 8.280 nan 0.000 0.504 7 V N 4.279 124.278 119.914 0.142 0.000 2.540 7 V HA 0.223 4.343 4.120 -0.000 0.000 0.302 7 V C -0.747 175.421 176.094 0.124 0.000 1.035 7 V CA -0.866 61.530 62.300 0.161 0.000 0.873 7 V CB 2.113 34.091 31.823 0.258 0.000 0.992 7 V HN 0.478 nan 8.190 nan 0.000 0.428 8 L N 6.287 127.582 121.223 0.119 0.000 2.272 8 L HA 0.591 4.931 4.340 -0.000 0.000 0.289 8 L C -0.754 176.180 176.870 0.107 0.000 1.032 8 L CA 0.137 55.039 54.840 0.102 0.000 0.810 8 L CB 1.033 43.146 42.059 0.091 0.000 1.205 8 L HN 0.544 nan 8.230 nan 0.000 0.422 9 L N 5.281 126.572 121.223 0.114 0.000 2.262 9 L HA 0.423 4.763 4.340 -0.000 0.000 0.288 9 L C -0.139 176.812 176.870 0.135 0.000 1.035 9 L CA -0.386 54.537 54.840 0.140 0.000 0.820 9 L CB 1.276 43.449 42.059 0.190 0.000 1.204 9 L HN 0.576 nan 8.230 nan 0.000 0.424 10 T N 1.466 116.094 114.554 0.123 0.000 2.738 10 T HA 0.344 4.694 4.350 -0.000 0.000 0.298 10 T C 0.419 175.196 174.700 0.128 0.000 0.962 10 T CA -0.420 61.745 62.100 0.108 0.000 0.972 10 T CB 0.878 69.796 68.868 0.085 0.000 0.928 10 T HN 0.694 nan 8.240 nan 0.000 0.474 11 T N -0.624 114.013 114.554 0.139 0.000 2.949 11 T HA 0.401 4.751 4.350 -0.000 0.000 0.287 11 T C 1.586 176.354 174.700 0.114 0.000 1.034 11 T CA -0.491 61.706 62.100 0.162 0.000 1.018 11 T CB 1.373 70.381 68.868 0.233 0.000 1.135 11 T HN 0.322 nan 8.240 nan 0.000 0.532 12 S N -0.153 115.614 115.700 0.113 0.000 2.547 12 S HA 0.129 4.599 4.470 -0.000 0.000 0.235 12 S C 1.690 176.328 174.600 0.064 0.000 0.980 12 S CA 0.246 58.494 58.200 0.080 0.000 0.941 12 S CB -0.594 62.653 63.200 0.078 0.000 0.763 12 S HN 1.060 nan 8.310 nan 0.000 0.532 13 A N 0.368 123.228 122.820 0.067 0.000 2.431 13 A HA 0.713 5.033 4.320 -0.000 0.000 0.239 13 A C 0.973 178.576 177.584 0.031 0.000 1.230 13 A CA 0.131 52.191 52.037 0.038 0.000 0.928 13 A CB 0.085 19.097 19.000 0.021 0.000 1.006 13 A HN 1.226 nan 8.150 nan 0.000 0.520 14 G N -0.474 108.354 108.800 0.046 0.000 2.361 14 G HA2 0.179 4.139 3.960 -0.000 0.000 0.331 14 G HA3 0.179 4.139 3.960 -0.000 0.000 0.331 14 G C -1.916 173.018 174.900 0.056 0.000 1.324 14 G CA -0.938 44.186 45.100 0.040 0.000 0.984 14 G HN 0.147 nan 8.290 nan 0.000 0.586 15 N N -0.457 118.273 118.700 0.049 0.000 2.443 15 N HA 0.715 5.455 4.740 -0.000 0.000 0.295 15 N C -0.496 175.046 175.510 0.053 0.000 1.076 15 N CA -0.259 52.827 53.050 0.061 0.000 0.919 15 N CB 1.798 40.318 38.487 0.055 0.000 1.176 15 N HN 0.535 nan 8.380 nan 0.000 0.487 16 I N 0.471 121.083 120.570 0.070 0.000 2.466 16 I HA 0.231 4.401 4.170 -0.000 0.000 0.289 16 I C 0.014 176.162 176.117 0.053 0.000 1.026 16 I CA -0.571 60.762 61.300 0.055 0.000 1.078 16 I CB 2.183 40.227 38.000 0.073 0.000 1.249 16 I HN 0.328 nan 8.210 nan 0.000 0.429 17 E N 6.985 127.202 120.200 0.029 0.000 2.166 17 E HA 0.646 4.996 4.350 -0.000 0.000 0.275 17 E C -1.581 174.994 176.600 -0.042 0.000 0.941 17 E CA -0.625 55.791 56.400 0.027 0.000 0.784 17 E CB 1.563 31.299 29.700 0.059 0.000 1.115 17 E HN 0.475 nan 8.360 nan 0.000 0.399 18 L N 3.132 124.307 121.223 -0.080 0.000 2.342 18 L HA 0.493 4.833 4.340 -0.000 0.000 0.271 18 L C -0.280 176.382 176.870 -0.347 0.000 1.008 18 L CA -0.744 53.980 54.840 -0.194 0.000 0.818 18 L CB 1.922 43.863 42.059 -0.197 0.000 1.296 18 L HN 0.567 nan 8.230 nan 0.000 0.427 19 E N 2.703 122.653 120.200 -0.417 0.000 2.155 19 E HA 0.477 4.827 4.350 -0.000 0.000 0.264 19 E C -1.454 174.969 176.600 -0.294 0.000 0.886 19 E CA -0.567 55.506 56.400 -0.546 0.000 0.752 19 E CB 1.214 30.608 29.700 -0.509 0.000 1.133 19 E HN 0.463 nan 8.360 nan 0.000 0.414 20 L N 3.365 124.480 121.223 -0.180 0.000 2.312 20 L HA 0.303 4.643 4.340 -0.000 0.000 0.281 20 L C 0.214 177.066 176.870 -0.030 0.000 1.070 20 L CA -0.678 54.110 54.840 -0.086 0.000 0.805 20 L CB 0.975 43.060 42.059 0.043 0.000 1.174 20 L HN 0.551 nan 8.230 nan 0.000 0.434 21 D N 2.855 123.244 120.400 -0.018 0.000 2.522 21 D HA 0.026 4.666 4.640 -0.000 0.000 0.218 21 D C 0.923 177.246 176.300 0.038 0.000 1.149 21 D CA 0.055 54.056 54.000 0.001 0.000 0.981 21 D CB 0.748 41.537 40.800 -0.019 0.000 1.041 21 D HN 0.449 nan 8.370 nan 0.000 0.518 22 K N 1.844 122.269 120.400 0.041 0.000 2.147 22 K HA -0.203 4.117 4.320 -0.000 0.000 0.205 22 K C 1.265 177.883 176.600 0.031 0.000 1.049 22 K CA 1.228 57.542 56.287 0.044 0.000 0.936 22 K CB 0.423 32.950 32.500 0.045 0.000 0.722 22 K HN 0.180 nan 8.250 nan 0.000 0.446 23 Q N 0.300 120.114 119.800 0.023 0.000 2.137 23 Q HA -0.014 4.326 4.340 -0.000 0.000 0.198 23 Q C 1.626 177.634 176.000 0.013 0.000 0.960 23 Q CA 1.197 57.010 55.803 0.015 0.000 0.847 23 Q CB 0.265 29.009 28.738 0.011 0.000 0.915 23 Q HN 0.092 nan 8.270 nan 0.000 0.448 24 K N -0.834 119.575 120.400 0.014 0.000 2.262 24 K HA 0.273 4.593 4.320 -0.000 0.000 0.200 24 K C 0.127 176.742 176.600 0.025 0.000 1.049 24 K CA 0.774 57.069 56.287 0.012 0.000 0.979 24 K CB 0.731 33.234 32.500 0.004 0.000 0.773 24 K HN 0.015 nan 8.250 nan 0.000 0.474 25 A N 2.431 125.277 122.820 0.042 0.000 3.317 25 A HA 0.271 4.591 4.320 -0.000 0.000 0.307 25 A C -1.999 175.608 177.584 0.040 0.000 1.003 25 A CA -0.990 51.080 52.037 0.054 0.000 0.882 25 A CB 0.660 19.727 19.000 0.112 0.000 1.136 25 A HN -0.124 nan 8.150 nan 0.000 0.488 26 P HA -0.168 nan 4.420 nan 0.000 0.215 26 P C 1.536 178.836 177.300 0.001 0.000 1.153 26 P CA 1.499 64.609 63.100 0.016 0.000 0.853 26 P CB 0.172 31.878 31.700 0.010 0.000 0.788 27 V N 0.515 120.423 119.914 -0.009 0.000 2.307 27 V HA -0.167 3.953 4.120 -0.000 0.000 0.245 27 V C 2.811 178.871 176.094 -0.056 0.000 1.045 27 V CA 2.323 64.606 62.300 -0.028 0.000 1.024 27 V CB -1.508 30.299 31.823 -0.026 0.000 0.651 27 V HN 0.159 nan 8.190 nan 0.000 0.449 28 S N -0.001 115.649 115.700 -0.084 0.000 2.368 28 S HA -0.159 4.311 4.470 -0.000 0.000 0.225 28 S C 2.027 176.483 174.600 -0.241 0.000 1.030 28 S CA 1.492 59.550 58.200 -0.237 0.000 0.999 28 S CB -0.224 62.785 63.200 -0.319 0.000 0.844 28 S HN 0.376 nan 8.310 nan 0.000 0.459 29 V N 1.620 121.499 119.914 -0.058 0.000 2.307 29 V HA -0.178 3.942 4.120 -0.000 0.000 0.245 29 V C 2.603 178.752 176.094 0.091 0.000 1.045 29 V CA 1.870 64.215 62.300 0.075 0.000 1.024 29 V CB -0.704 31.184 31.823 0.109 0.000 0.651 29 V HN 0.351 nan 8.190 nan 0.000 0.449 30 Q N 0.851 120.669 119.800 0.030 0.000 2.084 30 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 30 Q C 1.971 177.961 176.000 -0.018 0.000 0.978 30 Q CA 2.334 58.143 55.803 0.010 0.000 0.844 30 Q CB -0.623 28.104 28.738 -0.019 0.000 0.898 30 Q HN 0.724 nan 8.270 nan 0.000 0.426 31 N N -0.954 117.725 118.700 -0.035 0.000 2.084 31 N HA -0.173 4.567 4.740 -0.000 0.000 0.190 31 N C 1.457 176.993 175.510 0.044 0.000 1.030 31 N CA 1.560 54.565 53.050 -0.075 0.000 0.849 31 N CB -0.476 37.986 38.487 -0.043 0.000 1.012 31 N HN 0.347 nan 8.380 nan 0.000 0.423 32 F N 0.270 120.219 119.950 -0.002 0.000 2.102 32 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 32 F C 2.089 178.008 175.800 0.198 0.000 1.105 32 F CA 1.087 59.192 58.000 0.176 0.000 1.239 32 F CB -0.271 38.774 39.000 0.075 0.000 0.991 32 F HN -0.086 nan 8.300 nan 0.000 0.474 33 V N 0.330 120.374 119.914 0.217 0.000 2.407 33 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 33 V C 1.909 177.993 176.094 -0.015 0.000 1.055 33 V CA 2.144 64.506 62.300 0.102 0.000 1.049 33 V CB -0.692 31.201 31.823 0.116 0.000 0.662 33 V HN 0.312 nan 8.190 nan 0.000 0.455 34 D N -0.985 119.363 120.400 -0.087 0.000 2.117 34 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 34 D C 2.052 178.211 176.300 -0.236 0.000 0.987 34 D CA 1.393 55.281 54.000 -0.187 0.000 0.829 34 D CB -0.270 40.352 40.800 -0.297 0.000 0.961 34 D HN 0.495 nan 8.370 nan 0.000 0.460 35 Y N 0.756 120.892 120.300 -0.272 0.000 2.200 35 Y HA -0.137 4.413 4.550 -0.000 0.000 0.290 35 Y C 2.519 178.225 175.900 -0.322 0.000 1.137 35 Y CA 0.348 58.173 58.100 -0.459 0.000 1.163 35 Y CB -0.735 37.193 38.460 -0.887 0.000 0.988 35 Y HN -0.171 nan 8.280 nan 0.000 0.518 36 V N 0.559 120.435 119.914 -0.063 0.000 2.237 36 V HA -0.326 3.794 4.120 -0.000 0.000 0.245 36 V C 2.006 178.118 176.094 0.031 0.000 1.046 36 V CA 2.170 64.486 62.300 0.026 0.000 1.007 36 V CB -0.654 31.163 31.823 -0.008 0.000 0.638 36 V HN 0.446 nan 8.190 nan 0.000 0.445 37 N N 0.794 119.498 118.700 0.006 0.000 2.289 37 N HA -0.121 4.619 4.740 -0.000 0.000 0.184 37 N C 1.939 177.454 175.510 0.007 0.000 1.016 37 N CA 1.707 54.763 53.050 0.009 0.000 0.872 37 N CB -0.324 38.161 38.487 -0.003 0.000 0.973 37 N HN 0.676 nan 8.380 nan 0.000 0.433 38 S N -1.053 114.648 115.700 0.001 0.000 2.562 38 S HA 0.203 4.673 4.470 -0.000 0.000 0.221 38 S C 1.455 176.086 174.600 0.052 0.000 0.975 38 S CA 0.565 58.775 58.200 0.017 0.000 0.918 38 S CB 0.090 63.294 63.200 0.006 0.000 0.772 38 S HN 0.395 nan 8.310 nan 0.000 0.531 39 G N 0.730 109.566 108.800 0.060 0.000 2.159 39 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.256 39 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.256 39 G C 0.300 175.239 174.900 0.065 0.000 0.977 39 G CA 0.264 45.400 45.100 0.060 0.000 0.652 39 G HN 0.567 nan 8.290 nan 0.000 0.531 40 F N 0.524 120.421 119.950 -0.088 0.000 2.126 40 F HA -0.020 4.507 4.527 -0.000 0.000 0.299 40 F C 2.292 178.000 175.800 -0.154 0.000 1.096 40 F CA 2.256 60.166 58.000 -0.150 0.000 1.255 40 F CB -0.069 38.820 39.000 -0.186 0.000 0.997 40 F HN 0.242 nan 8.300 nan 0.000 0.479 41 Y N 0.049 120.447 120.300 0.164 0.000 2.561 41 Y HA 0.032 4.582 4.550 -0.000 0.000 0.291 41 Y C 0.629 176.520 175.900 -0.015 0.000 1.141 41 Y CA -0.130 58.008 58.100 0.063 0.000 1.303 41 Y CB -1.363 37.155 38.460 0.097 0.000 1.015 41 Y HN -0.099 nan 8.280 nan 0.000 0.547 42 N N 2.059 120.823 118.700 0.107 0.000 2.447 42 N HA -0.047 4.693 4.740 -0.000 0.000 0.263 42 N C 0.237 175.748 175.510 0.002 0.000 1.226 42 N CA 0.496 53.581 53.050 0.057 0.000 0.906 42 N CB -0.133 38.376 38.487 0.036 0.000 1.060 42 N HN 0.190 nan 8.380 nan 0.000 0.468 43 N N -1.552 117.161 118.700 0.021 0.000 2.829 43 N HA -0.163 4.577 4.740 -0.000 0.000 0.250 43 N C -0.500 175.004 175.510 -0.011 0.000 1.090 43 N CA 1.132 54.184 53.050 0.003 0.000 0.781 43 N CB -1.642 36.833 38.487 -0.019 0.000 1.124 43 N HN 0.730 nan 8.380 nan 0.000 0.559 44 T N -2.357 112.198 114.554 0.002 0.000 2.912 44 T HA 0.714 5.064 4.350 -0.000 0.000 0.280 44 T C 0.827 175.528 174.700 0.003 0.000 0.989 44 T CA 0.021 62.120 62.100 -0.002 0.000 0.995 44 T CB 2.595 71.479 68.868 0.027 0.000 1.077 44 T HN 0.231 nan 8.240 nan 0.000 0.531 45 T N -1.783 112.780 114.554 0.015 0.000 2.883 45 T HA 0.658 5.008 4.350 -0.000 0.000 0.284 45 T C -0.952 173.682 174.700 -0.109 0.000 1.041 45 T CA -0.984 61.124 62.100 0.013 0.000 1.007 45 T CB 0.951 69.888 68.868 0.115 0.000 1.220 45 T HN 0.461 nan 8.240 nan 0.000 0.552 46 F N 1.895 121.896 119.950 0.085 0.000 2.351 46 F HA 0.303 4.830 4.527 -0.000 0.000 0.362 46 F C 1.445 177.247 175.800 0.003 0.000 1.131 46 F CA -0.656 57.347 58.000 0.004 0.000 1.187 46 F CB 0.304 39.305 39.000 0.002 0.000 1.434 46 F HN 0.881 nan 8.300 nan 0.000 0.553 47 H N 0.302 119.425 119.070 0.089 0.000 2.551 47 H HA 0.203 4.759 4.556 -0.000 0.000 0.266 47 H C 0.603 175.936 175.328 0.008 0.000 0.977 47 H CA 0.063 56.118 56.048 0.012 0.000 1.163 47 H CB 0.338 30.041 29.762 -0.099 0.000 1.381 47 H HN 0.384 nan 8.280 nan 0.000 0.581 48 R N 1.374 121.634 120.500 -0.400 0.000 2.502 48 R HA 0.428 4.768 4.340 -0.000 0.000 0.298 48 R C -1.802 174.431 176.300 -0.110 0.000 1.018 48 R CA -0.777 55.175 56.100 -0.247 0.000 0.899 48 R CB 1.750 31.829 30.300 -0.369 0.000 1.181 48 R HN 0.210 nan 8.270 nan 0.000 0.444 49 V N 2.309 122.197 119.914 -0.044 0.000 2.656 49 V HA 0.683 4.803 4.120 -0.000 0.000 0.307 49 V C -0.533 175.546 176.094 -0.025 0.000 1.051 49 V CA -0.825 61.463 62.300 -0.019 0.000 0.893 49 V CB 2.030 33.851 31.823 -0.003 0.000 0.999 49 V HN 0.681 nan 8.190 nan 0.000 0.426 50 I N 4.570 125.135 120.570 -0.009 0.000 2.468 50 I HA 0.460 4.630 4.170 -0.000 0.000 0.284 50 I C -2.624 173.536 176.117 0.072 0.000 1.038 50 I CA -2.087 59.203 61.300 -0.017 0.000 1.083 50 I CB 2.533 40.477 38.000 -0.094 0.000 1.223 50 I HN 0.432 nan 8.210 nan 0.000 0.443 51 P HA 0.022 nan 4.420 nan 0.000 0.262 51 P C 0.982 178.402 177.300 0.199 0.000 1.182 51 P CA 0.836 63.988 63.100 0.087 0.000 0.761 51 P CB 0.561 32.290 31.700 0.050 0.000 0.795 52 G N 1.013 109.906 108.800 0.155 0.000 2.189 52 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.267 52 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.267 52 G C 0.434 175.410 174.900 0.126 0.000 0.975 52 G CA 0.181 45.365 45.100 0.141 0.000 0.644 52 G HN 0.442 nan 8.290 nan 0.000 0.537 53 F N -0.493 119.466 119.950 0.014 0.000 2.282 53 F HA 0.683 5.210 4.527 -0.000 0.000 0.255 53 F C 0.998 176.814 175.800 0.027 0.000 0.959 53 F CA 1.337 59.358 58.000 0.035 0.000 1.170 53 F CB 0.034 39.056 39.000 0.035 0.000 1.376 53 F HN 0.333 nan 8.300 nan 0.000 0.709 54 M N -0.166 119.569 119.600 0.225 0.000 3.012 54 M HA 0.472 4.952 4.480 -0.000 0.000 0.272 54 M C -1.831 174.523 176.300 0.089 0.000 1.187 54 M CA -1.222 54.165 55.300 0.145 0.000 0.813 54 M CB 2.024 34.721 32.600 0.162 0.000 1.626 54 M HN 0.096 nan 8.290 nan 0.000 0.507 55 I N -1.216 119.422 120.570 0.114 0.000 2.498 55 I HA 0.796 4.966 4.170 -0.000 0.000 0.290 55 I C -1.415 174.853 176.117 0.252 0.000 1.032 55 I CA -0.585 60.770 61.300 0.090 0.000 1.073 55 I CB 2.059 39.991 38.000 -0.114 0.000 1.251 55 I HN 0.942 nan 8.210 nan 0.000 0.426 56 Q N 4.088 123.991 119.800 0.171 0.000 2.365 56 Q HA 0.820 5.160 4.340 -0.000 0.000 0.269 56 Q C -0.845 175.066 176.000 -0.148 0.000 1.061 56 Q CA -0.638 55.191 55.803 0.044 0.000 0.816 56 Q CB 2.528 31.212 28.738 -0.090 0.000 1.325 56 Q HN 1.086 nan 8.270 nan 0.000 0.446 57 G N -0.216 108.292 108.800 -0.486 0.000 2.706 57 G HA2 0.537 4.497 3.960 -0.000 0.000 0.307 57 G HA3 0.537 4.497 3.960 -0.000 0.000 0.307 57 G C -0.050 174.483 174.900 -0.613 0.000 1.307 57 G CA -0.145 44.602 45.100 -0.588 0.000 0.790 57 G HN 1.169 nan 8.290 nan 0.000 0.503 58 G N -1.963 106.651 108.800 -0.311 0.000 2.137 58 G HA2 0.258 4.218 3.960 -0.000 0.000 0.237 58 G HA3 0.258 4.218 3.960 -0.000 0.000 0.237 58 G C 0.941 175.992 174.900 0.253 0.000 1.002 58 G CA 1.305 46.489 45.100 0.139 0.000 0.702 58 G HN 2.018 nan 8.290 nan 0.000 0.515 59 G N -1.413 107.454 108.800 0.112 0.000 2.626 59 G HA2 0.519 4.479 3.960 -0.000 0.000 0.193 59 G HA3 0.519 4.479 3.960 -0.000 0.000 0.193 59 G C 0.084 174.668 174.900 -0.527 0.000 1.195 59 G CA -0.075 44.937 45.100 -0.147 0.000 0.864 59 G HN 0.424 nan 8.290 nan 0.000 0.790 60 F N 1.728 121.600 119.950 -0.131 0.000 2.546 60 F HA 0.544 5.071 4.527 -0.000 0.000 0.320 60 F C 0.885 176.622 175.800 -0.105 0.000 1.076 60 F CA -0.871 57.042 58.000 -0.146 0.000 0.928 60 F CB 1.997 40.877 39.000 -0.200 0.000 1.189 60 F HN 0.017 nan 8.300 nan 0.000 0.465 61 T N -2.363 112.226 114.554 0.057 0.000 2.770 61 T HA 0.197 4.546 4.350 -0.000 0.000 0.281 61 T C 0.867 175.598 174.700 0.052 0.000 0.981 61 T CA -0.520 61.585 62.100 0.008 0.000 0.955 61 T CB 0.674 69.522 68.868 -0.032 0.000 1.060 61 T HN 0.709 nan 8.240 nan 0.000 0.531 62 E N 0.222 120.440 120.200 0.029 0.000 2.268 62 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 62 E C 1.713 178.331 176.600 0.030 0.000 0.995 62 E CA 0.612 57.034 56.400 0.037 0.000 0.836 62 E CB 0.006 29.724 29.700 0.029 0.000 0.763 62 E HN 0.490 nan 8.360 nan 0.000 0.491 63 Q N -0.343 119.470 119.800 0.022 0.000 2.322 63 Q HA 0.128 4.468 4.340 -0.000 0.000 0.203 63 Q C 0.607 176.616 176.000 0.014 0.000 0.923 63 Q CA -0.060 55.751 55.803 0.013 0.000 0.949 63 Q CB 0.366 29.106 28.738 0.004 0.000 1.039 63 Q HN 0.219 nan 8.270 nan 0.000 0.496 64 M N -0.233 119.388 119.600 0.035 0.000 2.872 64 M HA -0.239 4.241 4.480 -0.000 0.000 0.200 64 M C -1.049 175.336 176.300 0.141 0.000 0.582 64 M CA 0.804 56.118 55.300 0.025 0.000 0.706 64 M CB -0.890 31.663 32.600 -0.078 0.000 2.560 64 M HN 0.193 nan 8.290 nan 0.000 0.476 65 Q N 0.901 120.785 119.800 0.139 0.000 2.256 65 Q HA 0.356 4.696 4.340 -0.000 0.000 0.254 65 Q C -0.051 175.988 176.000 0.064 0.000 0.916 65 Q CA -0.452 55.415 55.803 0.108 0.000 0.932 65 Q CB 1.330 30.077 28.738 0.015 0.000 1.207 65 Q HN 0.439 nan 8.270 nan 0.000 0.426 66 Q N 2.794 122.573 119.800 -0.037 0.000 2.297 66 Q HA 0.085 4.425 4.340 -0.000 0.000 0.267 66 Q C -0.875 174.939 176.000 -0.309 0.000 1.006 66 Q CA 0.163 55.661 55.803 -0.508 0.000 0.896 66 Q CB 0.655 29.120 28.738 -0.455 0.000 1.186 66 Q HN 0.325 nan 8.270 nan 0.000 0.392 67 K N 3.019 123.209 120.400 -0.351 0.000 2.098 67 K HA 0.193 4.513 4.320 -0.000 0.000 0.257 67 K C -0.509 176.067 176.600 -0.039 0.000 0.999 67 K CA -0.620 55.548 56.287 -0.199 0.000 0.924 67 K CB 0.932 33.210 32.500 -0.370 0.000 1.028 67 K HN 0.411 nan 8.250 nan 0.000 0.466 68 K N 3.912 124.343 120.400 0.052 0.000 2.310 68 K HA 0.153 4.473 4.320 -0.000 0.000 0.290 68 K C -2.079 174.663 176.600 0.237 0.000 1.077 68 K CA -1.425 54.922 56.287 0.099 0.000 0.922 68 K CB 0.504 33.042 32.500 0.063 0.000 1.057 68 K HN 0.350 nan 8.250 nan 0.000 0.479 69 P HA 0.208 nan 4.420 nan 0.000 0.284 69 P C -0.840 176.485 177.300 0.041 0.000 1.292 69 P CA -0.649 62.478 63.100 0.045 0.000 0.800 69 P CB 0.741 32.424 31.700 -0.029 0.000 1.188 70 N N -0.461 118.261 118.700 0.037 0.000 2.413 70 N HA 0.339 5.079 4.740 -0.000 0.000 0.266 70 N C -2.170 173.326 175.510 -0.023 0.000 1.238 70 N CA -1.444 51.572 53.050 -0.057 0.000 0.972 70 N CB -1.245 37.095 38.487 -0.245 0.000 1.210 70 N HN 0.284 nan 8.380 nan 0.000 0.547 71 P HA 0.087 nan 4.420 nan 0.000 0.266 71 P C -2.204 175.085 177.300 -0.018 0.000 1.193 71 P CA -0.415 62.667 63.100 -0.030 0.000 0.770 71 P CB -0.221 31.453 31.700 -0.044 0.000 0.836 72 P HA 0.131 nan 4.420 nan 0.000 0.272 72 P C -0.440 176.855 177.300 -0.010 0.000 1.240 72 P CA 0.137 63.242 63.100 0.008 0.000 0.791 72 P CB 0.556 32.261 31.700 0.009 0.000 0.978 73 I N -2.182 118.386 120.570 -0.003 0.000 2.910 73 I HA 0.564 4.734 4.170 -0.000 0.000 0.310 73 I C 0.196 176.298 176.117 -0.026 0.000 1.043 73 I CA -1.751 59.537 61.300 -0.020 0.000 1.053 73 I CB 1.833 39.819 38.000 -0.023 0.000 1.242 73 I HN 0.213 nan 8.210 nan 0.000 0.452 74 K N 2.165 122.544 120.400 -0.035 0.000 2.326 74 K HA 0.170 4.490 4.320 -0.000 0.000 0.275 74 K C -0.271 176.313 176.600 -0.026 0.000 1.018 74 K CA -0.353 55.905 56.287 -0.049 0.000 0.962 74 K CB 0.523 32.995 32.500 -0.046 0.000 0.953 74 K HN 0.620 nan 8.250 nan 0.000 0.475 75 N N 2.365 121.035 118.700 -0.050 0.000 2.442 75 N HA -0.028 4.712 4.740 -0.000 0.000 0.265 75 N C -0.684 174.933 175.510 0.179 0.000 1.138 75 N CA 0.088 53.165 53.050 0.046 0.000 0.956 75 N CB 0.863 39.341 38.487 -0.015 0.000 1.067 75 N HN 0.702 nan 8.380 nan 0.000 0.474 76 E N 2.105 122.408 120.200 0.171 0.000 2.496 76 E HA 0.153 4.503 4.350 -0.000 0.000 0.200 76 E C 0.854 177.526 176.600 0.120 0.000 1.016 76 E CA -0.303 56.184 56.400 0.145 0.000 0.962 76 E CB 0.299 30.043 29.700 0.074 0.000 1.071 76 E HN 0.652 nan 8.360 nan 0.000 0.457 77 A N 1.968 124.902 122.820 0.191 0.000 2.178 77 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 77 A C 1.524 178.944 177.584 -0.272 0.000 1.157 77 A CA 1.260 53.315 52.037 0.029 0.000 0.689 77 A CB -0.191 18.881 19.000 0.120 0.000 0.787 77 A HN 0.266 nan 8.150 nan 0.000 0.465 78 D N -0.153 119.976 120.400 -0.452 0.000 2.336 78 D HA -0.084 4.556 4.640 -0.000 0.000 0.228 78 D C 0.635 176.758 176.300 -0.295 0.000 1.120 78 D CA 0.370 53.937 54.000 -0.721 0.000 0.839 78 D CB -1.475 38.834 40.800 -0.818 0.000 0.932 78 D HN 0.807 nan 8.370 nan 0.000 0.509 79 N N -0.613 117.996 118.700 -0.153 0.000 2.398 79 N HA 0.066 4.806 4.740 -0.000 0.000 0.188 79 N C 1.375 176.845 175.510 -0.066 0.000 1.122 79 N CA 0.257 53.261 53.050 -0.076 0.000 0.866 79 N CB 0.098 38.570 38.487 -0.025 0.000 0.970 79 N HN 0.179 nan 8.380 nan 0.000 0.462 80 G N 0.281 109.030 108.800 -0.086 0.000 2.225 80 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.254 80 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.254 80 G C -0.120 174.760 174.900 -0.034 0.000 0.988 80 G CA 0.069 45.137 45.100 -0.053 0.000 0.625 80 G HN 0.183 nan 8.290 nan 0.000 0.527 81 L N 1.488 122.692 121.223 -0.031 0.000 2.380 81 L HA 0.559 4.899 4.340 -0.000 0.000 0.273 81 L C 1.174 178.034 176.870 -0.018 0.000 1.138 81 L CA 0.239 55.063 54.840 -0.027 0.000 0.832 81 L CB 0.706 42.747 42.059 -0.029 0.000 1.124 81 L HN 0.244 nan 8.230 nan 0.000 0.454 82 R N 2.055 122.542 120.500 -0.022 0.000 2.668 82 R HA 0.331 4.671 4.340 -0.000 0.000 0.279 82 R C -0.265 176.020 176.300 -0.026 0.000 0.976 82 R CA -0.820 55.272 56.100 -0.014 0.000 0.978 82 R CB 0.861 31.153 30.300 -0.014 0.000 1.133 82 R HN 0.483 nan 8.270 nan 0.000 0.484 83 N N 2.514 121.205 118.700 -0.015 0.000 2.971 83 N HA -0.004 4.736 4.740 -0.000 0.000 0.294 83 N C -0.393 175.098 175.510 -0.033 0.000 1.210 83 N CA 0.324 53.364 53.050 -0.018 0.000 1.157 83 N CB 0.469 38.963 38.487 0.011 0.000 1.450 83 N HN 0.553 nan 8.380 nan 0.000 0.527 84 T N -2.059 112.470 114.554 -0.042 0.000 2.912 84 T HA 0.275 4.625 4.350 -0.000 0.000 0.280 84 T C 0.611 175.283 174.700 -0.046 0.000 0.989 84 T CA -0.978 61.096 62.100 -0.043 0.000 0.995 84 T CB 1.923 70.766 68.868 -0.042 0.000 1.077 84 T HN 0.279 nan 8.240 nan 0.000 0.531 85 R N -0.089 120.384 120.500 -0.045 0.000 2.537 85 R HA 0.312 4.652 4.340 -0.000 0.000 0.281 85 R C 1.407 177.676 176.300 -0.051 0.000 0.988 85 R CA 1.528 57.602 56.100 -0.043 0.000 1.077 85 R CB -0.787 29.488 30.300 -0.042 0.000 0.932 85 R HN 1.234 nan 8.270 nan 0.000 0.409 86 G N 2.440 111.208 108.800 -0.054 0.000 2.175 86 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.244 86 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.244 86 G C 0.086 174.919 174.900 -0.113 0.000 0.982 86 G CA 0.333 45.389 45.100 -0.073 0.000 0.641 86 G HN 0.864 nan 8.290 nan 0.000 0.527 87 T N -1.197 113.283 114.554 -0.123 0.000 2.918 87 T HA 0.727 5.077 4.350 -0.000 0.000 0.283 87 T C 0.193 174.733 174.700 -0.267 0.000 1.001 87 T CA -0.376 61.605 62.100 -0.198 0.000 1.041 87 T CB 2.754 71.519 68.868 -0.172 0.000 1.028 87 T HN 0.942 nan 8.240 nan 0.000 0.511 88 I N 1.138 121.432 120.570 -0.460 0.000 2.433 88 I HA 0.693 4.863 4.170 -0.000 0.000 0.292 88 I C -0.546 175.101 176.117 -0.784 0.000 1.001 88 I CA -0.887 60.042 61.300 -0.618 0.000 1.119 88 I CB 1.215 38.713 38.000 -0.837 0.000 1.289 88 I HN 1.048 nan 8.210 nan 0.000 0.438 89 A N 7.622 130.051 122.820 -0.652 0.000 2.527 89 A HA 0.779 5.099 4.320 -0.000 0.000 0.293 89 A C -1.042 176.496 177.584 -0.077 0.000 1.117 89 A CA -0.829 50.972 52.037 -0.392 0.000 0.723 89 A CB 1.787 20.390 19.000 -0.661 0.000 1.313 89 A HN 0.607 nan 8.150 nan 0.000 0.411 90 M N 1.432 121.179 119.600 0.244 0.000 2.180 90 M HA 0.499 4.979 4.480 -0.000 0.000 0.358 90 M C 0.538 177.138 176.300 0.499 0.000 1.233 90 M CA -0.425 55.077 55.300 0.336 0.000 1.114 90 M CB 0.597 33.322 32.600 0.208 0.000 1.594 90 M HN 0.863 nan 8.290 nan 0.000 0.467 91 A N 5.137 128.288 122.820 0.552 0.000 2.304 91 A HA 0.835 5.155 4.320 -0.000 0.000 0.271 91 A C 0.217 178.071 177.584 0.450 0.000 1.091 91 A CA -0.421 51.985 52.037 0.615 0.000 0.812 91 A CB 0.774 20.061 19.000 0.479 0.000 1.056 91 A HN 0.956 nan 8.150 nan 0.000 0.489 92 R N -0.840 119.932 120.500 0.453 0.000 2.741 92 R HA 0.624 4.964 4.340 -0.000 0.000 0.274 92 R C -0.364 176.092 176.300 0.261 0.000 1.029 92 R CA -0.155 56.117 56.100 0.287 0.000 0.880 92 R CB 0.347 30.763 30.300 0.194 0.000 1.264 92 R HN 0.693 nan 8.270 nan 0.000 0.465 93 T N -1.975 112.678 114.554 0.164 0.000 2.946 93 T HA 0.519 4.869 4.350 -0.000 0.000 0.295 93 T C 1.614 176.376 174.700 0.104 0.000 1.143 93 T CA -0.198 61.985 62.100 0.137 0.000 0.944 93 T CB 0.318 69.247 68.868 0.101 0.000 1.800 93 T HN 0.696 nan 8.240 nan 0.000 0.590 94 A N 0.646 123.513 122.820 0.078 0.000 1.869 94 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 94 A C 1.281 178.880 177.584 0.025 0.000 1.203 94 A CA 1.716 53.786 52.037 0.055 0.000 0.638 94 A CB -1.295 17.732 19.000 0.044 0.000 0.831 94 A HN 0.887 nan 8.150 nan 0.000 0.450 95 D N -0.212 120.196 120.400 0.014 0.000 2.424 95 D HA 0.045 4.685 4.640 -0.000 0.000 0.244 95 D C 1.264 177.539 176.300 -0.041 0.000 1.134 95 D CA 0.450 54.440 54.000 -0.016 0.000 0.881 95 D CB 0.849 41.639 40.800 -0.016 0.000 1.191 95 D HN 0.525 nan 8.370 nan 0.000 0.445 96 K N 2.623 122.970 120.400 -0.088 0.000 2.147 96 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 96 K C 0.131 176.654 176.600 -0.130 0.000 1.049 96 K CA 1.079 57.284 56.287 -0.138 0.000 0.936 96 K CB 0.230 32.558 32.500 -0.287 0.000 0.722 96 K HN 0.228 nan 8.250 nan 0.000 0.446 97 D N 1.538 121.866 120.400 -0.119 0.000 2.894 97 D HA 0.038 4.678 4.640 -0.000 0.000 0.248 97 D C 0.049 176.329 176.300 -0.033 0.000 1.291 97 D CA 0.149 54.098 54.000 -0.084 0.000 0.840 97 D CB 1.016 41.754 40.800 -0.103 0.000 1.044 97 D HN 0.383 nan 8.370 nan 0.000 0.484 98 S N -1.417 114.280 115.700 -0.005 0.000 2.578 98 S HA 0.355 4.825 4.470 -0.000 0.000 0.231 98 S C 0.964 175.599 174.600 0.058 0.000 0.994 98 S CA -0.624 57.590 58.200 0.025 0.000 0.956 98 S CB 0.551 63.771 63.200 0.034 0.000 0.870 98 S HN 0.203 nan 8.310 nan 0.000 0.494 99 A N 2.031 124.892 122.820 0.069 0.000 2.477 99 A HA 0.559 4.879 4.320 -0.000 0.000 0.246 99 A C 1.142 178.784 177.584 0.096 0.000 1.078 99 A CA 0.305 52.408 52.037 0.110 0.000 0.770 99 A CB 0.228 19.301 19.000 0.121 0.000 1.011 99 A HN 0.596 nan 8.150 nan 0.000 0.494 100 T N -1.535 113.089 114.554 0.117 0.000 3.216 100 T HA 0.168 4.518 4.350 -0.000 0.000 0.167 100 T C 1.536 176.316 174.700 0.134 0.000 0.905 100 T CA 0.879 63.050 62.100 0.117 0.000 1.042 100 T CB -0.473 68.436 68.868 0.068 0.000 1.787 100 T HN 1.119 nan 8.240 nan 0.000 0.355 101 S N 0.225 115.894 115.700 -0.052 0.000 2.505 101 S HA 0.275 4.745 4.470 -0.000 0.000 0.216 101 S C 0.707 175.449 174.600 0.237 0.000 1.018 101 S CA -0.548 57.491 58.200 -0.268 0.000 0.911 101 S CB -0.469 62.148 63.200 -0.971 0.000 0.818 101 S HN 0.571 nan 8.310 nan 0.000 0.497 102 Q N 1.324 121.259 119.800 0.224 0.000 2.332 102 Q HA 0.501 4.841 4.340 -0.000 0.000 0.263 102 Q C -0.841 175.383 176.000 0.374 0.000 0.979 102 Q CA -0.215 55.739 55.803 0.252 0.000 0.885 102 Q CB 0.599 29.483 28.738 0.243 0.000 1.218 102 Q HN 0.661 nan 8.270 nan 0.000 0.405 103 F N 0.269 120.413 119.950 0.325 0.000 2.629 103 F HA 0.807 5.334 4.527 -0.000 0.000 0.316 103 F C -1.207 174.804 175.800 0.351 0.000 1.081 103 F CA -1.732 56.456 58.000 0.313 0.000 0.954 103 F CB 1.077 40.273 39.000 0.326 0.000 1.337 103 F HN 0.416 nan 8.300 nan 0.000 0.474 104 F N -0.241 119.940 119.950 0.385 0.000 2.613 104 F HA 0.841 5.368 4.527 -0.000 0.000 0.310 104 F C -1.820 174.133 175.800 0.256 0.000 1.085 104 F CA -1.752 56.390 58.000 0.238 0.000 0.945 104 F CB 1.557 40.613 39.000 0.094 0.000 1.298 104 F HN 0.480 nan 8.300 nan 0.000 0.455 105 I N 2.907 123.715 120.570 0.398 0.000 2.362 105 I HA 0.256 4.426 4.170 -0.000 0.000 0.289 105 I C -0.721 175.523 176.117 0.211 0.000 0.994 105 I CA -0.809 60.601 61.300 0.183 0.000 1.158 105 I CB 1.472 39.559 38.000 0.145 0.000 1.315 105 I HN 0.560 nan 8.210 nan 0.000 0.451 106 N N 5.474 124.261 118.700 0.145 0.000 2.470 106 N HA 0.081 4.821 4.740 -0.000 0.000 0.268 106 N C 0.723 176.260 175.510 0.044 0.000 1.136 106 N CA -0.012 53.118 53.050 0.132 0.000 0.961 106 N CB 2.259 40.797 38.487 0.084 0.000 1.067 106 N HN 0.517 nan 8.380 nan 0.000 0.468 107 V N -1.008 118.929 119.914 0.037 0.000 3.542 107 V HA 0.601 4.721 4.120 -0.000 0.000 0.296 107 V C 0.506 176.583 176.094 -0.028 0.000 1.364 107 V CA -0.019 62.281 62.300 0.000 0.000 1.118 107 V CB -0.457 31.369 31.823 0.006 0.000 0.972 107 V HN 0.618 nan 8.190 nan 0.000 0.430 108 A N -0.574 122.218 122.820 -0.046 0.000 2.581 108 A HA 0.672 4.992 4.320 -0.000 0.000 0.290 108 A C -1.722 175.811 177.584 -0.086 0.000 1.119 108 A CA -0.606 51.378 52.037 -0.090 0.000 0.670 108 A CB 0.880 19.779 19.000 -0.169 0.000 1.280 108 A HN 0.147 nan 8.150 nan 0.000 0.425 109 D N 2.208 122.555 120.400 -0.088 0.000 2.338 109 D HA 0.263 4.903 4.640 -0.000 0.000 0.255 109 D C -0.634 175.625 176.300 -0.068 0.000 1.237 109 D CA 0.447 54.408 54.000 -0.064 0.000 0.883 109 D CB 0.305 41.078 40.800 -0.045 0.000 1.087 109 D HN 0.353 nan 8.370 nan 0.000 0.485 110 N N 1.798 120.452 118.700 -0.078 0.000 3.114 110 N HA 0.164 4.904 4.740 -0.000 0.000 0.289 110 N C 0.769 176.147 175.510 -0.219 0.000 1.519 110 N CA -0.265 52.703 53.050 -0.137 0.000 1.026 110 N CB 1.396 39.715 38.487 -0.281 0.000 1.306 110 N HN 0.309 nan 8.380 nan 0.000 0.495 111 A N 0.525 123.336 122.820 -0.015 0.000 2.076 111 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 111 A C 1.561 179.170 177.584 0.040 0.000 1.160 111 A CA 0.906 52.950 52.037 0.012 0.000 0.653 111 A CB -0.840 18.194 19.000 0.057 0.000 0.801 111 A HN 0.578 nan 8.150 nan 0.000 0.455 112 F N -1.556 118.430 119.950 0.059 0.000 2.546 112 F HA 0.134 4.661 4.527 -0.000 0.000 0.298 112 F C 1.197 177.074 175.800 0.128 0.000 1.120 112 F CA 0.596 58.644 58.000 0.079 0.000 1.456 112 F CB -0.428 38.618 39.000 0.077 0.000 1.088 112 F HN 0.075 nan 8.300 nan 0.000 0.572 113 L N -0.014 120.937 121.223 -0.453 0.000 2.607 113 L HA 0.164 4.504 4.340 -0.000 0.000 0.228 113 L C 0.168 177.118 176.870 0.133 0.000 1.123 113 L CA -0.200 54.554 54.840 -0.143 0.000 0.890 113 L CB -0.522 41.334 42.059 -0.337 0.000 1.103 113 L HN -0.026 nan 8.230 nan 0.000 0.468 114 D N -0.342 120.089 120.400 0.052 0.000 2.339 114 D HA 0.009 4.649 4.640 -0.000 0.000 0.245 114 D C 0.302 176.650 176.300 0.080 0.000 1.115 114 D CA -0.084 53.964 54.000 0.079 0.000 0.917 114 D CB 0.531 41.356 40.800 0.043 0.000 1.192 114 D HN 0.037 nan 8.370 nan 0.000 0.428 115 H N 0.191 119.232 119.070 -0.048 0.000 3.001 115 H HA 0.235 4.791 4.556 -0.000 0.000 0.334 115 H C 0.044 175.310 175.328 -0.104 0.000 1.034 115 H CA 0.609 56.565 56.048 -0.152 0.000 1.420 115 H CB 0.353 29.937 29.762 -0.297 0.000 1.405 115 H HN 0.475 nan 8.280 nan 0.000 0.593 116 G N 2.897 111.353 108.800 -0.573 0.000 2.870 116 G HA2 0.086 4.046 3.960 -0.000 0.000 0.299 116 G HA3 0.086 4.046 3.960 -0.000 0.000 0.299 116 G C 0.054 174.706 174.900 -0.412 0.000 1.324 116 G CA -0.461 44.431 45.100 -0.348 0.000 0.808 116 G HN 0.605 nan 8.290 nan 0.000 0.535 117 Q N -1.226 118.463 119.800 -0.184 0.000 2.389 117 Q HA 0.157 4.497 4.340 -0.000 0.000 0.204 117 Q C 2.280 178.237 176.000 -0.071 0.000 0.944 117 Q CA 0.653 56.386 55.803 -0.116 0.000 0.908 117 Q CB 0.124 28.832 28.738 -0.050 0.000 1.002 117 Q HN 0.484 nan 8.270 nan 0.000 0.493 118 R N -0.820 119.644 120.500 -0.060 0.000 2.282 118 R HA 0.167 4.507 4.340 -0.000 0.000 0.195 118 R C -0.391 175.910 176.300 0.001 0.000 0.909 118 R CA 0.374 56.465 56.100 -0.014 0.000 1.039 118 R CB 0.667 30.970 30.300 0.006 0.000 1.015 118 R HN 0.018 nan 8.270 nan 0.000 0.513 119 D N -1.586 118.797 120.400 -0.027 0.000 2.947 119 D HA 0.096 4.736 4.640 -0.000 0.000 0.224 119 D C -0.392 175.893 176.300 -0.024 0.000 1.230 119 D CA -0.571 53.442 54.000 0.021 0.000 0.871 119 D CB 1.169 42.005 40.800 0.060 0.000 1.671 119 D HN -0.212 nan 8.370 nan 0.000 0.507 120 F N 2.781 122.684 119.950 -0.079 0.000 2.269 120 F HA 0.184 4.710 4.527 -0.000 0.000 0.301 120 F C 1.415 177.253 175.800 0.063 0.000 1.082 120 F CA 2.038 60.040 58.000 0.004 0.000 1.360 120 F CB -0.139 38.894 39.000 0.056 0.000 1.041 120 F HN 0.662 nan 8.300 nan 0.000 0.512 121 G N -1.095 107.750 108.800 0.074 0.000 2.698 121 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.225 121 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.225 121 G C -1.385 173.452 174.900 -0.106 0.000 1.345 121 G CA -0.464 44.667 45.100 0.051 0.000 0.871 121 G HN 0.135 nan 8.290 nan 0.000 0.540 122 Y N 0.308 120.729 120.300 0.203 0.000 2.335 122 Y HA 0.634 5.184 4.550 -0.000 0.000 0.338 122 Y C 0.946 176.952 175.900 0.177 0.000 0.977 122 Y CA -0.052 58.194 58.100 0.243 0.000 1.114 122 Y CB 1.965 40.644 38.460 0.364 0.000 1.182 122 Y HN 1.057 nan 8.280 nan 0.000 0.463 123 A N 3.557 126.538 122.820 0.267 0.000 2.444 123 A HA 0.461 4.781 4.320 -0.000 0.000 0.273 123 A C -0.363 177.340 177.584 0.198 0.000 1.136 123 A CA -0.374 51.782 52.037 0.198 0.000 0.799 123 A CB -0.374 18.732 19.000 0.177 0.000 1.081 123 A HN 0.579 nan 8.150 nan 0.000 0.509 124 V N 3.758 123.741 119.914 0.114 0.000 2.546 124 V HA 0.355 4.475 4.120 -0.000 0.000 0.284 124 V C 0.342 176.494 176.094 0.097 0.000 1.050 124 V CA 0.319 62.629 62.300 0.016 0.000 0.981 124 V CB 0.634 32.422 31.823 -0.058 0.000 0.990 124 V HN 0.937 nan 8.190 nan 0.000 0.474 125 F N 1.550 121.412 119.950 -0.147 0.000 2.825 125 F HA 0.830 5.357 4.527 -0.000 0.000 0.322 125 F C 0.417 176.109 175.800 -0.180 0.000 1.127 125 F CA -0.158 57.757 58.000 -0.142 0.000 1.164 125 F CB 0.191 39.109 39.000 -0.138 0.000 1.101 125 F HN 0.619 nan 8.300 nan 0.000 0.529 126 G N 0.981 109.462 108.800 -0.530 0.000 2.340 126 G HA2 0.479 4.439 3.960 -0.000 0.000 0.299 126 G HA3 0.479 4.439 3.960 -0.000 0.000 0.299 126 G C -2.120 172.531 174.900 -0.416 0.000 1.291 126 G CA -0.682 44.144 45.100 -0.456 0.000 0.841 126 G HN 0.414 nan 8.290 nan 0.000 0.500 127 K N -1.475 118.724 120.400 -0.335 0.000 2.533 127 K HA 0.734 5.054 4.320 -0.000 0.000 0.272 127 K C -1.401 175.062 176.600 -0.228 0.000 0.985 127 K CA -0.950 55.184 56.287 -0.255 0.000 0.876 127 K CB 2.172 34.567 32.500 -0.176 0.000 1.452 127 K HN 0.437 nan 8.250 nan 0.000 0.439 128 V N 2.621 122.433 119.914 -0.170 0.000 2.432 128 V HA 0.048 4.168 4.120 -0.000 0.000 0.271 128 V C 1.061 177.099 176.094 -0.094 0.000 1.046 128 V CA -0.289 61.936 62.300 -0.125 0.000 0.945 128 V CB 1.019 32.789 31.823 -0.088 0.000 0.992 128 V HN 0.726 nan 8.190 nan 0.000 0.471 129 V N 1.865 121.729 119.914 -0.084 0.000 3.644 129 V HA 0.409 4.529 4.120 -0.000 0.000 0.267 129 V C 0.495 176.582 176.094 -0.012 0.000 1.277 129 V CA 0.494 62.768 62.300 -0.043 0.000 1.096 129 V CB -0.356 31.451 31.823 -0.026 0.000 0.828 129 V HN 0.774 nan 8.190 nan 0.000 0.446 130 K N -0.239 120.154 120.400 -0.012 0.000 2.557 130 K HA 0.546 4.866 4.320 -0.000 0.000 0.257 130 K C 0.164 176.764 176.600 -0.000 0.000 0.933 130 K CA 0.087 56.375 56.287 0.003 0.000 0.820 130 K CB 1.571 34.084 32.500 0.023 0.000 1.330 130 K HN 0.690 nan 8.250 nan 0.000 0.432 131 G N 3.460 112.258 108.800 -0.002 0.000 2.134 131 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.209 131 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.209 131 G C 0.575 175.464 174.900 -0.018 0.000 0.993 131 G CA 0.167 45.265 45.100 -0.004 0.000 0.669 131 G HN 0.469 nan 8.290 nan 0.000 0.519 132 M N 1.407 120.993 119.600 -0.023 0.000 2.279 132 M HA -0.020 4.460 4.480 -0.000 0.000 0.264 132 M C 2.383 178.664 176.300 -0.032 0.000 1.062 132 M CA 2.150 57.431 55.300 -0.032 0.000 1.099 132 M CB -0.850 31.731 32.600 -0.031 0.000 1.394 132 M HN 0.596 nan 8.290 nan 0.000 0.426 133 D N -0.386 120.000 120.400 -0.024 0.000 2.178 133 D HA -0.105 4.535 4.640 -0.000 0.000 0.201 133 D C 1.908 178.190 176.300 -0.030 0.000 0.980 133 D CA 1.045 55.031 54.000 -0.023 0.000 0.842 133 D CB -0.917 39.875 40.800 -0.014 0.000 0.948 133 D HN 0.241 nan 8.370 nan 0.000 0.472 134 V N 1.485 121.380 119.914 -0.031 0.000 2.379 134 V HA -0.142 3.978 4.120 -0.000 0.000 0.245 134 V C 2.934 178.978 176.094 -0.083 0.000 1.044 134 V CA 1.616 63.891 62.300 -0.042 0.000 1.036 134 V CB -0.900 30.908 31.823 -0.024 0.000 0.664 134 V HN 0.360 nan 8.190 nan 0.000 0.453 135 A N 0.042 122.807 122.820 -0.091 0.000 1.883 135 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 135 A C 2.020 179.537 177.584 -0.111 0.000 1.186 135 A CA 2.129 54.083 52.037 -0.138 0.000 0.624 135 A CB -0.697 18.247 19.000 -0.094 0.000 0.822 135 A HN 0.521 nan 8.150 nan 0.000 0.444 136 D N -0.365 119.995 120.400 -0.066 0.000 2.104 136 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 136 D C 1.930 178.201 176.300 -0.048 0.000 0.994 136 D CA 1.576 55.549 54.000 -0.046 0.000 0.830 136 D CB -0.236 40.546 40.800 -0.030 0.000 0.959 136 D HN 0.322 nan 8.370 nan 0.000 0.452 137 K N 0.399 120.768 120.400 -0.051 0.000 2.063 137 K HA -0.028 4.292 4.320 -0.000 0.000 0.208 137 K C 2.177 178.744 176.600 -0.056 0.000 1.048 137 K CA 0.501 56.763 56.287 -0.043 0.000 0.928 137 K CB -0.295 32.185 32.500 -0.034 0.000 0.713 137 K HN 0.190 nan 8.250 nan 0.000 0.442 138 I N 0.591 121.101 120.570 -0.100 0.000 2.286 138 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 138 I C 2.038 178.096 176.117 -0.098 0.000 1.115 138 I CA 1.473 62.694 61.300 -0.132 0.000 1.392 138 I CB -0.438 37.376 38.000 -0.312 0.000 1.065 138 I HN 0.211 nan 8.210 nan 0.000 0.418 139 S N 0.132 115.779 115.700 -0.087 0.000 2.474 139 S HA -0.158 4.312 4.470 -0.000 0.000 0.235 139 S C 1.621 176.212 174.600 -0.016 0.000 0.997 139 S CA 0.694 58.870 58.200 -0.041 0.000 0.949 139 S CB -0.272 62.917 63.200 -0.018 0.000 0.766 139 S HN 0.557 nan 8.310 nan 0.000 0.517 140 Q N 1.272 121.060 119.800 -0.019 0.000 2.247 140 Q HA 0.265 4.605 4.340 -0.000 0.000 0.204 140 Q C 0.254 176.249 176.000 -0.009 0.000 0.872 140 Q CA -0.177 55.621 55.803 -0.009 0.000 0.951 140 Q CB 0.808 29.540 28.738 -0.009 0.000 1.099 140 Q HN 0.693 nan 8.270 nan 0.000 0.501 141 V N -0.071 119.838 119.914 -0.009 0.000 2.811 141 V HA 0.277 4.397 4.120 -0.000 0.000 0.302 141 V C -2.066 174.025 176.094 -0.004 0.000 1.063 141 V CA -1.953 60.345 62.300 -0.004 0.000 1.088 141 V CB -0.057 31.769 31.823 0.005 0.000 0.982 141 V HN 0.017 nan 8.190 nan 0.000 0.485 142 P HA 0.227 nan 4.420 nan 0.000 0.266 142 P C -0.102 177.183 177.300 -0.025 0.000 1.195 142 P CA 0.336 63.421 63.100 -0.024 0.000 0.768 142 P CB 0.692 32.369 31.700 -0.039 0.000 0.838 143 T N -0.486 114.055 114.554 -0.022 0.000 2.858 143 T HA 0.436 4.786 4.350 -0.000 0.000 0.285 143 T C 0.198 174.883 174.700 -0.025 0.000 1.052 143 T CA -0.638 61.471 62.100 0.016 0.000 1.009 143 T CB 0.528 69.431 68.868 0.058 0.000 1.241 143 T HN 0.329 nan 8.240 nan 0.000 0.542 144 H N -0.292 118.781 119.070 0.005 0.000 2.598 144 H HA 0.606 5.162 4.556 -0.000 0.000 0.371 144 H C -0.334 174.997 175.328 0.005 0.000 1.468 144 H CA 0.179 56.233 56.048 0.010 0.000 1.454 144 H CB 0.343 30.120 29.762 0.025 0.000 1.579 144 H HN 0.713 nan 8.280 nan 0.000 0.611 145 D N -0.299 120.183 120.400 0.137 0.000 3.361 145 D HA 0.204 4.844 4.640 -0.000 0.000 0.246 145 D C -0.781 175.549 176.300 0.051 0.000 1.395 145 D CA 0.065 54.103 54.000 0.063 0.000 0.839 145 D CB -0.225 40.589 40.800 0.023 0.000 1.469 145 D HN 0.277 nan 8.370 nan 0.000 0.636 146 V N -0.591 119.360 119.914 0.062 0.000 5.317 146 V HA 0.524 4.644 4.120 -0.000 0.000 0.120 146 V C 1.605 177.711 176.094 0.021 0.000 1.105 146 V CA 0.516 62.842 62.300 0.042 0.000 1.161 146 V CB -0.311 31.548 31.823 0.061 0.000 1.653 146 V HN 0.288 nan 8.190 nan 0.000 0.610 147 G N 1.269 110.090 108.800 0.036 0.000 2.504 147 G HA2 0.283 4.243 3.960 -0.000 0.000 0.257 147 G HA3 0.283 4.243 3.960 -0.000 0.000 0.257 147 G C -1.455 173.381 174.900 -0.107 0.000 1.451 147 G CA 0.291 45.383 45.100 -0.012 0.000 1.059 147 G HN 0.395 nan 8.290 nan 0.000 0.550 148 P HA -0.003 nan 4.420 nan 0.000 0.239 148 P C -0.471 176.501 177.300 -0.546 0.000 1.184 148 P CA 0.881 63.707 63.100 -0.457 0.000 0.760 148 P CB -0.032 31.303 31.700 -0.608 0.000 0.884 149 Y N 0.373 120.634 120.300 -0.065 0.000 2.774 149 Y HA 0.234 4.784 4.550 -0.000 0.000 0.305 149 Y C 2.098 177.957 175.900 -0.069 0.000 1.067 149 Y CA -0.595 57.448 58.100 -0.095 0.000 1.304 149 Y CB -0.349 38.010 38.460 -0.168 0.000 1.209 149 Y HN 0.037 nan 8.280 nan 0.000 0.543 150 Q N -0.969 118.859 119.800 0.048 0.000 2.472 150 Q HA -0.032 4.308 4.340 -0.000 0.000 0.208 150 Q C 0.382 176.419 176.000 0.062 0.000 0.958 150 Q CA 1.000 56.846 55.803 0.071 0.000 0.932 150 Q CB 0.010 28.761 28.738 0.022 0.000 1.007 150 Q HN 0.274 nan 8.270 nan 0.000 0.508 151 N N 0.535 119.256 118.700 0.035 0.000 2.230 151 N HA 0.114 4.854 4.740 -0.000 0.000 0.202 151 N C -0.766 174.771 175.510 0.045 0.000 1.119 151 N CA 0.062 53.121 53.050 0.015 0.000 0.851 151 N CB 1.123 39.589 38.487 -0.035 0.000 0.990 151 N HN 0.039 nan 8.380 nan 0.000 0.497 152 V N 3.296 123.266 119.914 0.093 0.000 2.432 152 V HA 0.222 4.342 4.120 -0.000 0.000 0.271 152 V C -1.987 174.243 176.094 0.226 0.000 1.046 152 V CA -1.516 60.846 62.300 0.103 0.000 0.945 152 V CB 1.247 33.066 31.823 -0.006 0.000 0.992 152 V HN -0.070 nan 8.190 nan 0.000 0.471 153 P HA 0.099 nan 4.420 nan 0.000 0.269 153 P C 0.728 178.125 177.300 0.162 0.000 1.217 153 P CA 0.207 63.381 63.100 0.124 0.000 0.783 153 P CB 0.551 32.304 31.700 0.089 0.000 0.898 154 S N 0.186 115.895 115.700 0.014 0.000 2.387 154 S HA -0.109 4.361 4.470 -0.000 0.000 0.226 154 S C 0.871 175.492 174.600 0.036 0.000 1.026 154 S CA 1.424 59.579 58.200 -0.076 0.000 0.972 154 S CB -0.258 62.855 63.200 -0.145 0.000 0.814 154 S HN 0.400 nan 8.310 nan 0.000 0.477 155 K N 1.692 122.116 120.400 0.041 0.000 2.756 155 K HA 0.374 4.694 4.320 -0.000 0.000 0.218 155 K C -3.343 173.298 176.600 0.069 0.000 1.057 155 K CA -2.263 54.054 56.287 0.050 0.000 1.056 155 K CB 0.772 33.290 32.500 0.031 0.000 1.235 155 K HN -0.116 nan 8.250 nan 0.000 0.547 156 P HA -0.030 nan 4.420 nan 0.000 0.265 156 P C -0.579 176.801 177.300 0.134 0.000 1.193 156 P CA -0.396 62.775 63.100 0.119 0.000 0.765 156 P CB 0.671 32.446 31.700 0.124 0.000 0.823 157 V N 4.622 124.641 119.914 0.176 0.000 2.585 157 V HA -0.004 4.116 4.120 -0.000 0.000 0.296 157 V C 0.610 176.852 176.094 0.248 0.000 1.035 157 V CA 0.177 62.598 62.300 0.202 0.000 1.084 157 V CB 0.678 32.632 31.823 0.218 0.000 0.953 157 V HN 0.240 nan 8.190 nan 0.000 0.483 158 V N 6.478 126.498 119.914 0.177 0.000 2.539 158 V HA 0.402 4.522 4.120 -0.000 0.000 0.292 158 V C 0.159 176.347 176.094 0.157 0.000 1.045 158 V CA -0.553 61.831 62.300 0.140 0.000 0.945 158 V CB 1.767 33.645 31.823 0.092 0.000 0.993 158 V HN 0.631 nan 8.190 nan 0.000 0.464 159 I N 5.224 125.864 120.570 0.117 0.000 2.281 159 I HA 0.114 4.284 4.170 -0.000 0.000 0.293 159 I C 0.907 177.083 176.117 0.100 0.000 1.085 159 I CA -0.343 61.034 61.300 0.129 0.000 1.257 159 I CB 1.005 39.057 38.000 0.087 0.000 1.430 159 I HN 0.533 nan 8.210 nan 0.000 0.489 160 L N 4.044 125.326 121.223 0.098 0.000 2.093 160 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 160 L C 1.073 177.987 176.870 0.073 0.000 1.085 160 L CA 1.315 56.199 54.840 0.074 0.000 0.755 160 L CB -1.143 40.957 42.059 0.068 0.000 0.904 160 L HN 0.717 nan 8.230 nan 0.000 0.435 161 S N -1.991 113.761 115.700 0.087 0.000 2.537 161 S HA 0.775 5.245 4.470 -0.000 0.000 0.270 161 S C -0.923 173.741 174.600 0.107 0.000 1.142 161 S CA -0.441 57.812 58.200 0.088 0.000 0.870 161 S CB 2.612 65.854 63.200 0.070 0.000 1.112 161 S HN 0.188 nan 8.310 nan 0.000 0.466 162 A N 1.721 124.612 122.820 0.118 0.000 2.343 162 A HA 0.928 5.248 4.320 -0.000 0.000 0.316 162 A C -0.108 177.537 177.584 0.102 0.000 1.104 162 A CA -0.519 51.590 52.037 0.120 0.000 0.768 162 A CB 1.330 20.419 19.000 0.150 0.000 1.213 162 A HN 1.774 nan 8.150 nan 0.000 0.456 163 T N -0.837 113.774 114.554 0.096 0.000 2.971 163 T HA 0.570 4.920 4.350 -0.000 0.000 0.304 163 T C -0.640 174.118 174.700 0.097 0.000 1.038 163 T CA -0.607 61.544 62.100 0.085 0.000 1.007 163 T CB 0.950 69.861 68.868 0.073 0.000 1.055 163 T HN 0.654 nan 8.240 nan 0.000 0.451 164 V N 4.480 124.448 119.914 0.091 0.000 2.521 164 V HA 0.254 4.374 4.120 -0.000 0.000 0.286 164 V C 0.588 176.735 176.094 0.089 0.000 1.034 164 V CA -0.466 61.896 62.300 0.103 0.000 1.045 164 V CB 0.149 32.027 31.823 0.092 0.000 0.974 164 V HN 0.771 nan 8.190 nan 0.000 0.480 165 L N 7.297 128.583 121.223 0.105 0.000 2.399 165 L HA 0.452 4.792 4.340 -0.000 0.000 0.266 165 L C -1.186 175.712 176.870 0.047 0.000 1.114 165 L CA -1.417 53.468 54.840 0.075 0.000 0.804 165 L CB 0.607 42.717 42.059 0.086 0.000 1.146 165 L HN 0.550 nan 8.230 nan 0.000 0.451 166 P HA 0.000 nan 4.420 nan 0.000 0.216 166 P CA 0.000 63.105 63.100 0.008 0.000 0.800 166 P CB 0.000 31.704 31.700 0.006 0.000 0.726