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 2pil_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLIELMIVIA IVGILAAVAL PAYQDYTARA QVSEAILLAE GQKSAVTEYY DATA SEQUENCE LNHGKWPENN TSAGVAXPPS DIKGKYVKEV EVKNGVVTAT MLSSGVNNEI DATA SEQUENCE KGKKLSLWAR RENGSVKWFc GQPVTRTDDD TVADAKDGKE IDTKHLPSTc DATA SEQUENCE RDNFDAK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.698 174.700 -0.003 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 2 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 3 L N 2.087 123.309 121.223 -0.002 0.000 2.084 3 L HA 0.393 4.733 4.340 -0.000 0.000 0.202 3 L C 2.264 179.132 176.870 -0.003 0.000 1.074 3 L CA 1.230 56.069 54.840 -0.003 0.000 0.757 3 L CB -0.658 41.400 42.059 -0.002 0.000 0.918 3 L HN 0.704 nan 8.230 nan 0.000 0.444 4 I N 0.160 120.728 120.570 -0.003 0.000 2.121 4 I HA -0.390 3.780 4.170 -0.000 0.000 0.243 4 I C 2.451 178.566 176.117 -0.003 0.000 1.047 4 I CA 1.938 63.237 61.300 -0.003 0.000 1.308 4 I CB -0.298 37.700 38.000 -0.003 0.000 1.015 4 I HN 0.410 nan 8.210 nan 0.000 0.410 5 E N -0.285 119.913 120.200 -0.003 0.000 2.058 5 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 5 E C 2.028 178.626 176.600 -0.004 0.000 0.997 5 E CA 1.758 58.155 56.400 -0.004 0.000 0.801 5 E CB -0.473 29.224 29.700 -0.004 0.000 0.746 5 E HN 0.493 nan 8.360 nan 0.000 0.450 6 L N -0.032 121.189 121.223 -0.004 0.000 2.027 6 L HA -0.086 4.253 4.340 -0.000 0.000 0.206 6 L C 2.091 178.957 176.870 -0.005 0.000 1.074 6 L CA 1.776 56.614 54.840 -0.005 0.000 0.745 6 L CB -0.379 41.677 42.059 -0.005 0.000 0.898 6 L HN 0.252 nan 8.230 nan 0.000 0.433 7 M N -1.232 118.365 119.600 -0.005 0.000 2.346 7 M HA -0.227 4.253 4.480 -0.000 0.000 0.263 7 M C 2.037 178.335 176.300 -0.005 0.000 1.064 7 M CA 1.645 56.942 55.300 -0.005 0.000 1.083 7 M CB -0.337 32.260 32.600 -0.004 0.000 1.399 7 M HN 0.327 nan 8.290 nan 0.000 0.435 8 I N -1.372 119.195 120.570 -0.005 0.000 2.494 8 I HA -0.150 4.020 4.170 -0.000 0.000 0.250 8 I C 2.192 178.305 176.117 -0.006 0.000 1.112 8 I CA 0.431 61.728 61.300 -0.005 0.000 1.438 8 I CB -0.089 37.908 38.000 -0.005 0.000 1.111 8 I HN -0.032 nan 8.210 nan 0.000 0.431 9 V N 1.299 121.209 119.914 -0.007 0.000 2.407 9 V HA -0.245 3.874 4.120 -0.000 0.000 0.248 9 V C 2.378 178.467 176.094 -0.009 0.000 1.055 9 V CA 1.410 63.705 62.300 -0.008 0.000 1.049 9 V CB -0.373 31.445 31.823 -0.008 0.000 0.662 9 V HN 0.278 nan 8.190 nan 0.000 0.455 10 I N 0.645 121.210 120.570 -0.009 0.000 2.202 10 I HA -0.167 4.003 4.170 -0.000 0.000 0.242 10 I C 2.726 178.837 176.117 -0.010 0.000 1.091 10 I CA 1.822 63.116 61.300 -0.010 0.000 1.368 10 I CB -1.832 36.163 38.000 -0.008 0.000 1.058 10 I HN 0.285 nan 8.210 nan 0.000 0.410 11 A N 1.674 124.489 122.820 -0.008 0.000 1.883 11 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 11 A C 2.332 179.911 177.584 -0.008 0.000 1.186 11 A CA 2.252 54.285 52.037 -0.007 0.000 0.624 11 A CB -1.002 17.994 19.000 -0.006 0.000 0.822 11 A HN 0.572 nan 8.150 nan 0.000 0.444 12 I N -2.952 117.613 120.570 -0.009 0.000 2.353 12 I HA -0.073 4.097 4.170 -0.000 0.000 0.248 12 I C 1.966 178.076 176.117 -0.013 0.000 1.119 12 I CA 1.431 62.726 61.300 -0.010 0.000 1.417 12 I CB -0.445 37.550 38.000 -0.009 0.000 1.078 12 I HN 0.026 nan 8.210 nan 0.000 0.421 13 V N 2.167 122.072 119.914 -0.015 0.000 2.358 13 V HA -0.101 4.019 4.120 -0.000 0.000 0.246 13 V C 2.763 178.845 176.094 -0.021 0.000 1.047 13 V CA 2.121 64.409 62.300 -0.019 0.000 1.035 13 V CB -1.212 30.599 31.823 -0.020 0.000 0.658 13 V HN 0.663 nan 8.190 nan 0.000 0.452 14 G N 0.688 109.477 108.800 -0.017 0.000 2.422 14 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 14 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 14 G C 1.492 176.384 174.900 -0.014 0.000 1.140 14 G CA 1.206 46.296 45.100 -0.016 0.000 0.775 14 G HN 0.691 nan 8.290 nan 0.000 0.545 15 I N -1.795 118.768 120.570 -0.011 0.000 2.406 15 I HA 0.115 4.285 4.170 -0.000 0.000 0.249 15 I C 2.224 178.335 176.117 -0.011 0.000 1.122 15 I CA 0.676 61.971 61.300 -0.008 0.000 1.431 15 I CB -0.306 37.690 38.000 -0.006 0.000 1.087 15 I HN -0.078 nan 8.210 nan 0.000 0.424 16 L N 1.743 122.958 121.223 -0.014 0.000 2.079 16 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 16 L C 2.815 179.670 176.870 -0.025 0.000 1.081 16 L CA 2.057 56.886 54.840 -0.018 0.000 0.752 16 L CB -1.524 40.522 42.059 -0.022 0.000 0.896 16 L HN 0.448 nan 8.230 nan 0.000 0.433 17 A N -0.863 121.939 122.820 -0.030 0.000 1.873 17 A HA -0.104 4.216 4.320 -0.000 0.000 0.215 17 A C 2.515 180.083 177.584 -0.026 0.000 1.186 17 A CA 1.682 53.694 52.037 -0.041 0.000 0.616 17 A CB -0.917 18.056 19.000 -0.044 0.000 0.823 17 A HN 0.380 nan 8.150 nan 0.000 0.442 18 A N -0.617 122.195 122.820 -0.015 0.000 1.883 18 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 18 A C 2.276 179.861 177.584 0.003 0.000 1.186 18 A CA 1.959 53.994 52.037 -0.003 0.000 0.624 18 A CB -1.101 17.898 19.000 -0.001 0.000 0.822 18 A HN 0.420 nan 8.150 nan 0.000 0.444 19 V N -0.429 119.485 119.914 -0.001 0.000 2.343 19 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 19 V C 3.029 179.126 176.094 0.006 0.000 1.051 19 V CA 2.103 64.405 62.300 0.003 0.000 1.036 19 V CB -0.923 30.898 31.823 -0.002 0.000 0.654 19 V HN 0.642 nan 8.190 nan 0.000 0.451 20 A N -0.785 122.032 122.820 -0.005 0.000 1.929 20 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 20 A C 2.102 179.702 177.584 0.027 0.000 1.176 20 A CA 1.660 53.696 52.037 -0.003 0.000 0.628 20 A CB -0.571 18.405 19.000 -0.041 0.000 0.816 20 A HN 0.428 nan 8.150 nan 0.000 0.444 21 L N 0.900 122.135 121.223 0.020 0.000 2.010 21 L HA -0.166 4.173 4.340 -0.000 0.000 0.219 21 L C -0.466 176.471 176.870 0.111 0.000 1.077 21 L CA 3.010 57.886 54.840 0.061 0.000 0.773 21 L CB -1.313 40.766 42.059 0.033 0.000 0.892 21 L HN 0.225 nan 8.230 nan 0.000 0.436 22 P HA -0.303 nan 4.420 nan 0.000 0.219 22 P C 1.451 178.818 177.300 0.112 0.000 1.161 22 P CA 2.689 65.841 63.100 0.086 0.000 0.909 22 P CB -0.310 31.425 31.700 0.059 0.000 0.793 23 A N -0.992 121.895 122.820 0.112 0.000 1.877 23 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 23 A C 2.409 180.112 177.584 0.198 0.000 1.186 23 A CA 1.801 53.914 52.037 0.127 0.000 0.620 23 A CB -1.891 17.163 19.000 0.091 0.000 0.822 23 A HN 0.244 nan 8.150 nan 0.000 0.443 24 Y N -0.133 120.200 120.300 0.055 0.000 2.373 24 Y HA -0.104 4.445 4.550 -0.000 0.000 0.293 24 Y C 2.436 178.405 175.900 0.114 0.000 1.129 24 Y CA 1.892 60.040 58.100 0.080 0.000 1.226 24 Y CB -0.232 38.231 38.460 0.005 0.000 1.000 24 Y HN 0.360 nan 8.280 nan 0.000 0.549 25 Q N 0.739 120.666 119.800 0.211 0.000 2.096 25 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 25 Q C 1.593 177.610 176.000 0.028 0.000 0.982 25 Q CA 2.303 58.158 55.803 0.087 0.000 0.850 25 Q CB -0.322 28.478 28.738 0.104 0.000 0.901 25 Q HN 0.488 nan 8.270 nan 0.000 0.422 26 D N -1.495 118.962 120.400 0.095 0.000 2.234 26 D HA -0.115 4.525 4.640 -0.000 0.000 0.205 26 D C 1.435 177.781 176.300 0.078 0.000 0.962 26 D CA 0.553 54.624 54.000 0.118 0.000 0.855 26 D CB -0.190 40.695 40.800 0.141 0.000 0.951 26 D HN 0.313 nan 8.370 nan 0.000 0.500 27 Y N 1.970 122.233 120.300 -0.062 0.000 2.145 27 Y HA -0.265 4.285 4.550 -0.000 0.000 0.286 27 Y C 2.541 178.323 175.900 -0.197 0.000 1.145 27 Y CA 2.406 60.446 58.100 -0.101 0.000 1.148 27 Y CB -0.544 37.861 38.460 -0.092 0.000 0.981 27 Y HN 0.024 nan 8.280 nan 0.000 0.507 28 T N -1.389 113.038 114.554 -0.211 0.000 2.708 28 T HA -0.229 4.121 4.350 -0.000 0.000 0.266 28 T C 2.141 176.606 174.700 -0.392 0.000 1.037 28 T CA 1.475 63.362 62.100 -0.355 0.000 1.146 28 T CB -1.254 67.360 68.868 -0.423 0.000 0.865 28 T HN 0.363 nan 8.240 nan 0.000 0.435 29 A N 2.010 124.629 122.820 -0.335 0.000 1.948 29 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 29 A C 2.602 179.979 177.584 -0.345 0.000 1.177 29 A CA 1.718 53.517 52.037 -0.397 0.000 0.636 29 A CB -0.739 17.942 19.000 -0.531 0.000 0.815 29 A HN 0.557 nan 8.150 nan 0.000 0.449 30 R N -0.945 119.401 120.500 -0.258 0.000 2.092 30 R HA -0.016 4.324 4.340 -0.000 0.000 0.231 30 R C 2.492 178.629 176.300 -0.271 0.000 1.119 30 R CA 1.040 57.019 56.100 -0.201 0.000 0.970 30 R CB -0.376 29.809 30.300 -0.192 0.000 0.864 30 R HN 0.531 nan 8.270 nan 0.000 0.440 31 A N 1.187 123.772 122.820 -0.391 0.000 1.898 31 A HA -0.198 4.121 4.320 -0.000 0.000 0.216 31 A C 1.989 179.399 177.584 -0.290 0.000 1.181 31 A CA 1.140 52.979 52.037 -0.331 0.000 0.620 31 A CB -0.302 18.478 19.000 -0.367 0.000 0.819 31 A HN 0.333 nan 8.150 nan 0.000 0.442 32 Q N -0.189 119.327 119.800 -0.472 0.000 2.167 32 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 32 Q C 2.059 177.946 176.000 -0.188 0.000 0.970 32 Q CA 1.699 57.163 55.803 -0.565 0.000 0.855 32 Q CB -0.508 27.720 28.738 -0.850 0.000 0.911 32 Q HN 0.747 nan 8.270 nan 0.000 0.438 33 V N -2.598 117.223 119.914 -0.156 0.000 2.871 33 V HA -0.069 4.051 4.120 -0.000 0.000 0.256 33 V C 1.925 177.998 176.094 -0.034 0.000 1.082 33 V CA 1.269 63.530 62.300 -0.065 0.000 1.105 33 V CB -0.194 31.602 31.823 -0.045 0.000 0.713 33 V HN 0.105 nan 8.190 nan 0.000 0.473 34 S N 0.711 116.378 115.700 -0.055 0.000 2.380 34 S HA -0.307 4.163 4.470 -0.000 0.000 0.229 34 S C 1.885 176.486 174.600 0.001 0.000 1.043 34 S CA 2.284 60.464 58.200 -0.033 0.000 1.038 34 S CB -0.481 62.689 63.200 -0.050 0.000 0.872 34 S HN 0.869 nan 8.310 nan 0.000 0.456 35 E N 1.219 121.443 120.200 0.040 0.000 2.051 35 E HA -0.165 4.184 4.350 -0.000 0.000 0.192 35 E C 2.247 178.872 176.600 0.041 0.000 0.991 35 E CA 1.011 57.452 56.400 0.067 0.000 0.799 35 E CB -0.286 29.514 29.700 0.167 0.000 0.748 35 E HN 0.478 nan 8.360 nan 0.000 0.449 36 A N 1.359 124.206 122.820 0.045 0.000 1.883 36 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 36 A C 2.192 179.786 177.584 0.017 0.000 1.186 36 A CA 1.611 53.667 52.037 0.032 0.000 0.624 36 A CB -0.750 18.268 19.000 0.031 0.000 0.822 36 A HN 0.362 nan 8.150 nan 0.000 0.444 37 I N -1.250 119.326 120.570 0.010 0.000 2.361 37 I HA -0.218 3.952 4.170 -0.000 0.000 0.251 37 I C 2.324 178.429 176.117 -0.020 0.000 1.133 37 I CA 0.949 62.248 61.300 -0.001 0.000 1.413 37 I CB -0.207 37.790 38.000 -0.005 0.000 1.073 37 I HN 0.274 nan 8.210 nan 0.000 0.424 38 L N 0.035 121.248 121.223 -0.016 0.000 2.179 38 L HA -0.047 4.292 4.340 -0.000 0.000 0.208 38 L C 2.217 179.068 176.870 -0.032 0.000 1.096 38 L CA 1.338 56.161 54.840 -0.029 0.000 0.779 38 L CB -0.194 41.853 42.059 -0.020 0.000 0.922 38 L HN 0.131 nan 8.230 nan 0.000 0.443 39 L N -1.315 119.897 121.223 -0.018 0.000 2.141 39 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 39 L C 2.554 179.408 176.870 -0.026 0.000 1.094 39 L CA 1.002 55.831 54.840 -0.019 0.000 0.763 39 L CB -0.697 41.359 42.059 -0.005 0.000 0.908 39 L HN 0.290 nan 8.230 nan 0.000 0.437 40 A N -0.129 122.676 122.820 -0.025 0.000 1.929 40 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 40 A C 2.114 179.637 177.584 -0.100 0.000 1.176 40 A CA 1.221 53.239 52.037 -0.032 0.000 0.628 40 A CB -0.291 18.710 19.000 0.000 0.000 0.816 40 A HN 0.414 nan 8.150 nan 0.000 0.444 41 E N -0.472 119.653 120.200 -0.126 0.000 2.208 41 E HA -0.065 4.285 4.350 -0.000 0.000 0.193 41 E C 2.039 178.519 176.600 -0.199 0.000 0.988 41 E CA 0.462 56.735 56.400 -0.211 0.000 0.828 41 E CB -0.287 29.310 29.700 -0.171 0.000 0.763 41 E HN 0.620 nan 8.360 nan 0.000 0.478 42 G N 1.294 110.021 108.800 -0.121 0.000 2.440 42 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 42 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 42 G C 1.486 176.334 174.900 -0.087 0.000 1.154 42 G CA 0.589 45.635 45.100 -0.089 0.000 0.767 42 G HN 0.135 nan 8.290 nan 0.000 0.552 43 Q N 0.177 119.924 119.800 -0.088 0.000 2.436 43 Q HA 0.114 4.454 4.340 -0.000 0.000 0.209 43 Q C 2.389 178.326 176.000 -0.106 0.000 0.965 43 Q CA 0.636 56.404 55.803 -0.058 0.000 0.910 43 Q CB 0.015 28.739 28.738 -0.023 0.000 0.980 43 Q HN 0.503 nan 8.270 nan 0.000 0.491 44 K N -0.823 119.396 120.400 -0.302 0.000 2.217 44 K HA -0.041 4.279 4.320 -0.000 0.000 0.202 44 K C 2.077 178.617 176.600 -0.100 0.000 1.051 44 K CA 0.996 56.980 56.287 -0.504 0.000 0.952 44 K CB -0.081 31.715 32.500 -1.173 0.000 0.736 44 K HN 0.095 nan 8.250 nan 0.000 0.453 45 S N 1.354 117.017 115.700 -0.062 0.000 2.343 45 S HA -0.183 4.286 4.470 -0.000 0.000 0.219 45 S C 2.200 176.868 174.600 0.114 0.000 1.033 45 S CA 1.380 59.599 58.200 0.032 0.000 1.014 45 S CB -0.232 62.970 63.200 0.003 0.000 0.915 45 S HN 0.351 nan 8.310 nan 0.000 0.435 46 A N 0.761 123.645 122.820 0.108 0.000 1.908 46 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 46 A C 2.396 180.136 177.584 0.260 0.000 1.181 46 A CA 1.940 54.074 52.037 0.163 0.000 0.627 46 A CB -1.112 17.966 19.000 0.130 0.000 0.818 46 A HN 0.494 nan 8.150 nan 0.000 0.445 47 V N -0.481 119.624 119.914 0.319 0.000 2.358 47 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 47 V C 2.737 179.152 176.094 0.535 0.000 1.047 47 V CA 2.395 64.981 62.300 0.477 0.000 1.035 47 V CB -1.166 31.061 31.823 0.672 0.000 0.658 47 V HN 0.611 nan 8.190 nan 0.000 0.452 48 T N -0.623 114.251 114.554 0.533 0.000 2.674 48 T HA -0.222 4.128 4.350 -0.000 0.000 0.265 48 T C 1.923 176.800 174.700 0.293 0.000 1.039 48 T CA 1.783 64.154 62.100 0.452 0.000 1.150 48 T CB -0.225 68.898 68.868 0.425 0.000 0.864 48 T HN 0.381 nan 8.240 nan 0.000 0.427 49 E N 0.204 120.548 120.200 0.241 0.000 2.049 49 E HA -0.127 4.223 4.350 -0.000 0.000 0.198 49 E C 1.802 178.491 176.600 0.149 0.000 1.007 49 E CA 1.216 57.717 56.400 0.169 0.000 0.809 49 E CB -0.528 29.263 29.700 0.151 0.000 0.749 49 E HN 0.591 nan 8.360 nan 0.000 0.450 50 Y N -0.544 119.811 120.300 0.092 0.000 2.097 50 Y HA -0.306 4.244 4.550 -0.000 0.000 0.282 50 Y C 2.269 178.000 175.900 -0.282 0.000 1.152 50 Y CA 2.162 60.209 58.100 -0.087 0.000 1.136 50 Y CB -0.802 37.619 38.460 -0.066 0.000 0.975 50 Y HN 0.221 nan 8.280 nan 0.000 0.498 51 Y N -0.586 119.680 120.300 -0.056 0.000 2.224 51 Y HA -0.228 4.322 4.550 -0.000 0.000 0.289 51 Y C 2.059 177.822 175.900 -0.228 0.000 1.146 51 Y CA 1.482 59.381 58.100 -0.336 0.000 1.182 51 Y CB -0.470 37.549 38.460 -0.734 0.000 0.983 51 Y HN 0.195 nan 8.280 nan 0.000 0.524 52 L N 0.357 121.533 121.223 -0.077 0.000 2.072 52 L HA -0.160 4.180 4.340 -0.000 0.000 0.205 52 L C 1.694 178.506 176.870 -0.097 0.000 1.079 52 L CA 1.764 56.547 54.840 -0.095 0.000 0.752 52 L CB -1.204 40.876 42.059 0.035 0.000 0.906 52 L HN 0.284 nan 8.230 nan 0.000 0.436 53 N N -1.817 116.893 118.700 0.016 0.000 2.512 53 N HA -0.125 4.615 4.740 -0.000 0.000 0.183 53 N C 0.582 176.094 175.510 0.002 0.000 1.073 53 N CA 0.605 53.662 53.050 0.013 0.000 0.911 53 N CB 0.134 38.596 38.487 -0.042 0.000 0.964 53 N HN 0.473 nan 8.380 nan 0.000 0.447 54 H N -2.860 116.004 119.070 -0.343 0.000 3.734 54 H HA 0.314 4.870 4.556 -0.000 0.000 0.253 54 H C 1.466 176.594 175.328 -0.334 0.000 1.072 54 H CA 0.276 56.138 56.048 -0.312 0.000 1.147 54 H CB 0.208 29.782 29.762 -0.313 0.000 1.495 54 H HN 0.078 nan 8.280 nan 0.000 0.588 55 G N 0.219 108.735 108.800 -0.474 0.000 2.199 55 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.254 55 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.254 55 G C 0.366 174.953 174.900 -0.522 0.000 0.982 55 G CA 0.287 44.991 45.100 -0.660 0.000 0.632 55 G HN 0.269 nan 8.290 nan 0.000 0.529 56 K N -0.422 119.815 120.400 -0.272 0.000 2.203 56 K HA 0.477 4.797 4.320 -0.000 0.000 0.251 56 K C -0.593 176.078 176.600 0.118 0.000 0.944 56 K CA -0.929 55.368 56.287 0.017 0.000 0.829 56 K CB 1.077 33.669 32.500 0.155 0.000 1.125 56 K HN 0.159 nan 8.250 nan 0.000 0.430 57 W N 4.309 125.800 121.300 0.318 0.000 2.272 57 W HA 0.179 4.839 4.660 0.000 0.000 0.318 57 W C -1.544 174.872 176.519 -0.172 0.000 1.255 57 W CA -1.451 55.987 57.345 0.155 0.000 1.200 57 W CB 0.365 29.848 29.460 0.039 0.000 1.170 57 W HN 0.341 nan 8.180 nan 0.000 0.549 58 P HA -0.138 nan 4.420 nan 0.000 0.264 58 P C 0.208 177.358 177.300 -0.250 0.000 1.193 58 P CA 0.658 63.266 63.100 -0.820 0.000 0.763 58 P CB 1.113 32.397 31.700 -0.693 0.000 0.810 59 E N 2.910 122.984 120.200 -0.209 0.000 2.158 59 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 59 E C 0.356 176.932 176.600 -0.040 0.000 0.982 59 E CA 0.873 57.236 56.400 -0.061 0.000 0.823 59 E CB 0.303 29.987 29.700 -0.026 0.000 0.766 59 E HN 0.641 nan 8.360 nan 0.000 0.468 60 N N -2.116 116.551 118.700 -0.055 0.000 3.344 60 N HA 0.097 4.836 4.740 -0.000 0.000 0.296 60 N C -0.072 175.432 175.510 -0.010 0.000 1.571 60 N CA -0.560 52.480 53.050 -0.018 0.000 0.844 60 N CB -0.112 38.373 38.487 -0.003 0.000 1.718 60 N HN -0.288 nan 8.380 nan 0.000 0.589 61 N N -0.765 117.941 118.700 0.011 0.000 2.069 61 N HA -0.106 4.634 4.740 -0.000 0.000 0.191 61 N C 0.983 176.513 175.510 0.033 0.000 1.031 61 N CA 2.332 55.397 53.050 0.025 0.000 0.852 61 N CB -0.573 37.929 38.487 0.025 0.000 1.018 61 N HN 0.640 nan 8.380 nan 0.000 0.423 62 T N -0.110 114.463 114.554 0.032 0.000 2.708 62 T HA -0.066 4.283 4.350 -0.000 0.000 0.266 62 T C 2.053 176.795 174.700 0.070 0.000 1.037 62 T CA 1.329 63.458 62.100 0.048 0.000 1.146 62 T CB -0.428 68.465 68.868 0.041 0.000 0.865 62 T HN 0.163 nan 8.240 nan 0.000 0.435 63 S N 1.792 117.520 115.700 0.045 0.000 2.372 63 S HA -0.156 4.314 4.470 -0.000 0.000 0.227 63 S C 2.492 177.164 174.600 0.119 0.000 1.044 63 S CA 1.214 59.450 58.200 0.061 0.000 1.050 63 S CB -0.618 62.490 63.200 -0.152 0.000 0.901 63 S HN 0.623 nan 8.310 nan 0.000 0.447 64 A N 0.332 123.165 122.820 0.021 0.000 2.119 64 A HA 0.403 4.723 4.320 -0.000 0.000 0.217 64 A C 1.602 179.293 177.584 0.179 0.000 1.153 64 A CA 0.994 53.106 52.037 0.125 0.000 0.692 64 A CB -0.919 18.125 19.000 0.073 0.000 0.799 64 A HN 1.183 nan 8.150 nan 0.000 0.458 65 G N -1.023 107.859 108.800 0.137 0.000 2.248 65 G HA2 0.015 3.975 3.960 -0.000 0.000 0.252 65 G HA3 0.015 3.975 3.960 -0.000 0.000 0.252 65 G C 0.093 175.043 174.900 0.083 0.000 1.085 65 G CA 0.557 45.726 45.100 0.116 0.000 0.845 65 G HN 1.763 nan 8.290 nan 0.000 0.494 66 V N -3.613 116.341 119.914 0.066 0.000 3.155 66 V HA 1.002 5.122 4.120 -0.000 0.000 0.313 66 V C 1.036 177.152 176.094 0.037 0.000 1.162 66 V CA -0.448 61.880 62.300 0.047 0.000 1.048 66 V CB 1.181 33.030 31.823 0.044 0.000 1.092 66 V HN 1.890 nan 8.190 nan 0.000 0.447 70 P HA -0.225 nan 4.420 nan 0.000 0.218 70 P C 1.127 178.432 177.300 0.008 0.000 1.152 70 P CA 1.463 64.570 63.100 0.011 0.000 0.857 70 P CB -0.135 31.572 31.700 0.011 0.000 0.787 71 S N -0.264 115.439 115.700 0.006 0.000 2.500 71 S HA -0.107 4.363 4.470 -0.000 0.000 0.239 71 S C 1.174 175.775 174.600 0.001 0.000 0.989 71 S CA 1.136 59.338 58.200 0.003 0.000 0.951 71 S CB -0.735 62.467 63.200 0.002 0.000 0.759 71 S HN 0.232 nan 8.310 nan 0.000 0.523 72 D N 0.995 121.397 120.400 0.002 0.000 2.349 72 D HA 0.193 4.833 4.640 -0.000 0.000 0.215 72 D C 0.155 176.454 176.300 -0.001 0.000 1.016 72 D CA 0.327 54.327 54.000 0.001 0.000 0.870 72 D CB 0.068 40.870 40.800 0.004 0.000 0.917 72 D HN 0.409 nan 8.370 nan 0.000 0.524 73 I N 1.936 122.506 120.570 0.000 0.000 2.442 73 I HA 0.188 4.358 4.170 -0.000 0.000 0.279 73 I C 0.075 176.189 176.117 -0.004 0.000 1.081 73 I CA -0.507 60.791 61.300 -0.002 0.000 1.197 73 I CB 0.291 38.293 38.000 0.003 0.000 1.394 73 I HN -0.221 nan 8.210 nan 0.000 0.488 74 K N 3.537 123.930 120.400 -0.012 0.000 2.466 74 K HA 0.956 5.276 4.320 -0.000 0.000 0.260 74 K C -0.460 176.121 176.600 -0.031 0.000 1.011 74 K CA -0.961 55.316 56.287 -0.016 0.000 0.871 74 K CB 2.388 34.878 32.500 -0.016 0.000 1.404 74 K HN 0.297 nan 8.250 nan 0.000 0.450 75 G N 0.249 109.022 108.800 -0.044 0.000 3.135 75 G HA2 0.251 4.211 3.960 -0.000 0.000 0.278 75 G HA3 0.251 4.211 3.960 -0.000 0.000 0.278 75 G C -0.454 174.357 174.900 -0.148 0.000 1.302 75 G CA -0.881 44.168 45.100 -0.084 0.000 0.880 75 G HN 0.544 nan 8.290 nan 0.000 0.574 76 K N -1.027 119.199 120.400 -0.290 0.000 2.057 76 K HA -0.034 4.286 4.320 -0.000 0.000 0.207 76 K C 1.425 177.728 176.600 -0.495 0.000 1.049 76 K CA 1.863 57.844 56.287 -0.509 0.000 0.931 76 K CB -0.158 31.779 32.500 -0.938 0.000 0.714 76 K HN 0.465 nan 8.250 nan 0.000 0.440 77 Y N -0.622 119.662 120.300 -0.026 0.000 2.453 77 Y HA 0.243 4.793 4.550 0.000 0.000 0.247 77 Y C 0.181 176.064 175.900 -0.027 0.000 1.124 77 Y CA -0.683 57.399 58.100 -0.031 0.000 1.243 77 Y CB 0.620 39.054 38.460 -0.044 0.000 1.213 77 Y HN -0.280 nan 8.280 nan 0.000 0.523 78 V N 1.726 121.684 119.914 0.073 0.000 2.472 78 V HA 0.201 4.321 4.120 -0.000 0.000 0.290 78 V C 1.035 177.140 176.094 0.018 0.000 1.037 78 V CA -0.867 61.461 62.300 0.047 0.000 0.908 78 V CB 2.104 33.948 31.823 0.035 0.000 0.985 78 V HN 0.173 nan 8.190 nan 0.000 0.454 79 K N 3.303 123.714 120.400 0.018 0.000 2.098 79 K HA 0.093 4.413 4.320 -0.000 0.000 0.203 79 K C 0.299 176.902 176.600 0.006 0.000 1.051 79 K CA 1.033 57.325 56.287 0.008 0.000 0.957 79 K CB 0.446 32.952 32.500 0.010 0.000 0.738 79 K HN 0.911 nan 8.250 nan 0.000 0.447 80 E N -0.584 119.621 120.200 0.010 0.000 2.400 80 E HA 0.250 4.600 4.350 -0.000 0.000 0.285 80 E C -1.567 175.041 176.600 0.014 0.000 1.005 80 E CA -0.990 55.416 56.400 0.010 0.000 0.816 80 E CB 1.795 31.500 29.700 0.009 0.000 1.220 80 E HN -0.144 nan 8.360 nan 0.000 0.426 81 V N 1.846 121.769 119.914 0.014 0.000 2.448 81 V HA 0.451 4.571 4.120 -0.000 0.000 0.295 81 V C -0.561 175.546 176.094 0.022 0.000 1.025 81 V CA -0.509 61.803 62.300 0.020 0.000 0.859 81 V CB 1.501 33.333 31.823 0.015 0.000 0.988 81 V HN 0.772 nan 8.190 nan 0.000 0.431 82 E N 3.569 123.786 120.200 0.028 0.000 2.218 82 E HA 0.533 4.883 4.350 -0.000 0.000 0.263 82 E C -1.540 175.081 176.600 0.036 0.000 0.879 82 E CA -0.553 55.863 56.400 0.027 0.000 0.762 82 E CB 2.199 31.910 29.700 0.018 0.000 1.166 82 E HN 0.466 nan 8.360 nan 0.000 0.415 83 V N 5.222 125.160 119.914 0.039 0.000 2.408 83 V HA 0.225 4.344 4.120 -0.000 0.000 0.267 83 V C -0.056 176.053 176.094 0.024 0.000 1.047 83 V CA 0.000 62.329 62.300 0.048 0.000 0.937 83 V CB 0.842 32.699 31.823 0.056 0.000 0.999 83 V HN 0.571 nan 8.190 nan 0.000 0.472 84 K N 5.324 125.735 120.400 0.017 0.000 2.690 84 K HA 0.334 4.654 4.320 -0.000 0.000 0.243 84 K C 0.173 176.765 176.600 -0.013 0.000 0.982 84 K CA -0.480 55.807 56.287 -0.001 0.000 0.955 84 K CB 0.319 32.815 32.500 -0.007 0.000 1.185 84 K HN 0.670 nan 8.250 nan 0.000 0.467 85 N N 3.286 121.987 118.700 0.001 0.000 2.756 85 N HA -0.189 4.551 4.740 -0.000 0.000 0.248 85 N C 0.425 175.927 175.510 -0.014 0.000 1.062 85 N CA 1.166 54.227 53.050 0.020 0.000 0.696 85 N CB -0.730 37.751 38.487 -0.011 0.000 0.946 85 N HN 1.159 nan 8.380 nan 0.000 0.548 86 G N -1.793 107.049 108.800 0.069 0.000 2.220 86 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.269 86 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.269 86 G C 0.150 175.014 174.900 -0.060 0.000 0.977 86 G CA 0.579 45.722 45.100 0.072 0.000 0.634 86 G HN 0.430 nan 8.290 nan 0.000 0.539 87 V N 1.166 121.050 119.914 -0.050 0.000 2.407 87 V HA 0.611 4.731 4.120 -0.000 0.000 0.278 87 V C 0.578 176.743 176.094 0.117 0.000 1.037 87 V CA -0.151 62.174 62.300 0.042 0.000 0.900 87 V CB 1.674 33.480 31.823 -0.027 0.000 0.983 87 V HN 0.832 nan 8.190 nan 0.000 0.459 88 V N 4.984 125.021 119.914 0.205 0.000 2.398 88 V HA 0.670 4.790 4.120 -0.000 0.000 0.286 88 V C -0.024 176.146 176.094 0.127 0.000 1.026 88 V CA 0.283 62.669 62.300 0.143 0.000 0.868 88 V CB 1.794 33.697 31.823 0.133 0.000 0.982 88 V HN 0.940 nan 8.190 nan 0.000 0.443 89 T N 6.837 121.439 114.554 0.080 0.000 2.792 89 T HA 0.771 5.121 4.350 -0.000 0.000 0.280 89 T C -0.146 174.583 174.700 0.047 0.000 0.990 89 T CA 0.044 62.184 62.100 0.066 0.000 0.960 89 T CB 1.401 70.293 68.868 0.040 0.000 0.939 89 T HN 1.222 nan 8.240 nan 0.000 0.439 90 A N 2.964 125.813 122.820 0.048 0.000 2.304 90 A HA 0.733 5.053 4.320 -0.000 0.000 0.323 90 A C 0.228 177.830 177.584 0.031 0.000 1.195 90 A CA -0.633 51.425 52.037 0.035 0.000 0.826 90 A CB 0.632 19.652 19.000 0.035 0.000 1.184 90 A HN 0.689 nan 8.150 nan 0.000 0.496 91 T N 4.233 118.802 114.554 0.024 0.000 2.824 91 T HA 0.464 4.814 4.350 -0.000 0.000 0.280 91 T C 0.210 174.924 174.700 0.023 0.000 0.995 91 T CA -0.459 61.653 62.100 0.020 0.000 1.009 91 T CB 0.698 69.575 68.868 0.015 0.000 0.955 91 T HN 0.587 nan 8.240 nan 0.000 0.452 92 M N 2.910 122.523 119.600 0.022 0.000 2.255 92 M HA 0.345 4.825 4.480 -0.000 0.000 0.336 92 M C 0.269 176.585 176.300 0.028 0.000 1.135 92 M CA -1.016 54.302 55.300 0.029 0.000 1.145 92 M CB 0.178 32.787 32.600 0.014 0.000 1.473 92 M HN 0.333 nan 8.290 nan 0.000 0.462 93 L N 1.412 122.661 121.223 0.042 0.000 2.470 93 L HA 0.174 4.514 4.340 -0.000 0.000 0.243 93 L C 0.737 177.623 176.870 0.026 0.000 1.227 93 L CA 0.696 55.556 54.840 0.034 0.000 0.824 93 L CB 0.662 42.748 42.059 0.044 0.000 1.175 93 L HN 0.812 nan 8.230 nan 0.000 0.503 94 S N -0.213 115.499 115.700 0.021 0.000 2.624 94 S HA 0.316 4.786 4.470 -0.000 0.000 0.246 94 S C -0.540 174.072 174.600 0.020 0.000 1.072 94 S CA -0.404 57.805 58.200 0.016 0.000 1.045 94 S CB 0.024 63.230 63.200 0.010 0.000 0.851 94 S HN 0.558 nan 8.310 nan 0.000 0.480 95 S N 0.047 115.765 115.700 0.031 0.000 2.566 95 S HA 0.638 5.108 4.470 -0.000 0.000 0.273 95 S C 0.597 175.232 174.600 0.059 0.000 1.157 95 S CA -0.420 57.800 58.200 0.034 0.000 0.938 95 S CB 1.325 64.539 63.200 0.023 0.000 1.087 95 S HN 0.621 nan 8.310 nan 0.000 0.474 96 G N 0.728 109.567 108.800 0.065 0.000 2.155 96 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.257 96 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.257 96 G C -0.150 174.846 174.900 0.160 0.000 0.983 96 G CA 0.330 45.497 45.100 0.113 0.000 0.676 96 G HN 1.057 nan 8.290 nan 0.000 0.528 97 V N 0.768 120.726 119.914 0.074 0.000 2.735 97 V HA 0.516 4.636 4.120 -0.000 0.000 0.310 97 V C 0.520 176.586 176.094 -0.047 0.000 1.061 97 V CA -1.067 61.233 62.300 0.000 0.000 0.913 97 V CB 1.879 33.715 31.823 0.023 0.000 1.005 97 V HN 0.471 nan 8.190 nan 0.000 0.428 98 N N 3.080 121.712 118.700 -0.114 0.000 2.356 98 N HA -0.082 4.658 4.740 -0.000 0.000 0.252 98 N C 0.904 176.369 175.510 -0.073 0.000 1.241 98 N CA 0.878 53.864 53.050 -0.106 0.000 0.861 98 N CB 0.406 38.782 38.487 -0.184 0.000 1.075 98 N HN 0.818 nan 8.380 nan 0.000 0.461 99 N N 2.264 120.941 118.700 -0.037 0.000 2.223 99 N HA -0.210 4.529 4.740 -0.000 0.000 0.185 99 N C 1.168 176.665 175.510 -0.021 0.000 1.016 99 N CA 1.554 54.591 53.050 -0.021 0.000 0.863 99 N CB 0.023 38.508 38.487 -0.003 0.000 0.983 99 N HN 0.788 nan 8.380 nan 0.000 0.429 100 E N 0.316 120.502 120.200 -0.023 0.000 2.478 100 E HA -0.115 4.235 4.350 -0.000 0.000 0.198 100 E C 1.355 177.945 176.600 -0.017 0.000 1.046 100 E CA 0.742 57.147 56.400 0.008 0.000 0.870 100 E CB -0.344 29.401 29.700 0.075 0.000 0.818 100 E HN 0.747 nan 8.360 nan 0.000 0.527 101 I N -0.947 119.571 120.570 -0.087 0.000 4.009 101 I HA 0.231 4.401 4.170 -0.000 0.000 0.331 101 I C -0.014 176.072 176.117 -0.051 0.000 1.462 101 I CA -0.999 60.250 61.300 -0.085 0.000 1.117 101 I CB 0.158 38.044 38.000 -0.190 0.000 1.091 101 I HN -0.133 nan 8.210 nan 0.000 0.410 102 K N 1.459 121.839 120.400 -0.034 0.000 2.322 102 K HA 0.550 4.870 4.320 -0.000 0.000 0.283 102 K C 0.909 177.507 176.600 -0.004 0.000 1.042 102 K CA 0.234 56.512 56.287 -0.016 0.000 0.958 102 K CB 0.995 33.490 32.500 -0.009 0.000 0.984 102 K HN 0.280 nan 8.250 nan 0.000 0.473 103 G N 1.662 110.464 108.800 0.002 0.000 2.162 103 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.260 103 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.260 103 G C -0.227 174.676 174.900 0.005 0.000 0.976 103 G CA 0.173 45.276 45.100 0.005 0.000 0.655 103 G HN 0.584 nan 8.290 nan 0.000 0.533 104 K N 0.252 120.654 120.400 0.004 0.000 2.177 104 K HA 0.692 5.012 4.320 -0.000 0.000 0.238 104 K C 0.579 177.187 176.600 0.014 0.000 1.015 104 K CA -0.314 55.979 56.287 0.009 0.000 0.922 104 K CB 1.228 33.735 32.500 0.012 0.000 1.127 104 K HN 0.553 nan 8.250 nan 0.000 0.469 105 K N 0.391 120.802 120.400 0.019 0.000 2.509 105 K HA 0.558 4.878 4.320 -0.000 0.000 0.266 105 K C -0.456 176.168 176.600 0.040 0.000 0.987 105 K CA -1.016 55.287 56.287 0.026 0.000 0.868 105 K CB 1.439 33.951 32.500 0.021 0.000 1.421 105 K HN 0.371 nan 8.250 nan 0.000 0.444 106 L N -2.236 119.021 121.223 0.055 0.000 2.277 106 L HA 0.730 5.069 4.340 -0.000 0.000 0.254 106 L C -0.962 175.975 176.870 0.112 0.000 1.044 106 L CA -0.736 54.156 54.840 0.087 0.000 0.842 106 L CB 1.316 43.432 42.059 0.094 0.000 1.422 106 L HN 0.765 nan 8.230 nan 0.000 0.422 107 S N 0.745 116.560 115.700 0.190 0.000 2.546 107 S HA 0.821 5.290 4.470 -0.000 0.000 0.274 107 S C -1.039 173.840 174.600 0.464 0.000 1.121 107 S CA -0.475 57.885 58.200 0.267 0.000 0.887 107 S CB 2.230 65.562 63.200 0.220 0.000 1.094 107 S HN 0.460 nan 8.310 nan 0.000 0.474 108 L N 2.512 124.000 121.223 0.441 0.000 2.329 108 L HA 0.795 5.135 4.340 -0.000 0.000 0.279 108 L C -0.783 176.496 176.870 0.681 0.000 1.014 108 L CA -0.169 54.944 54.840 0.456 0.000 0.814 108 L CB 0.864 43.098 42.059 0.292 0.000 1.257 108 L HN 0.907 nan 8.230 nan 0.000 0.424 109 W N 2.369 123.844 121.300 0.292 0.000 3.047 109 W HA 0.948 5.608 4.660 -0.000 0.000 0.341 109 W C -1.213 175.046 176.519 -0.434 0.000 1.225 109 W CA -1.054 56.229 57.345 -0.103 0.000 1.150 109 W CB 1.293 30.651 29.460 -0.172 0.000 1.470 109 W HN 0.706 nan 8.180 nan 0.000 0.578 110 A N 1.381 123.659 122.820 -0.903 0.000 2.437 110 A HA 0.933 5.253 4.320 -0.000 0.000 0.292 110 A C -1.420 175.959 177.584 -0.342 0.000 1.173 110 A CA -1.170 50.290 52.037 -0.962 0.000 0.785 110 A CB 2.074 20.107 19.000 -1.610 0.000 1.351 110 A HN 0.751 nan 8.150 nan 0.000 0.431 111 R N -0.421 120.036 120.500 -0.071 0.000 2.744 111 R HA 0.532 4.872 4.340 -0.000 0.000 0.279 111 R C -0.778 175.578 176.300 0.093 0.000 0.977 111 R CA -0.625 55.550 56.100 0.124 0.000 0.906 111 R CB 1.185 31.650 30.300 0.276 0.000 1.197 111 R HN 0.815 nan 8.270 nan 0.000 0.463 112 R N 2.012 122.590 120.500 0.129 0.000 2.248 112 R HA 0.233 4.573 4.340 -0.000 0.000 0.328 112 R C -0.855 175.509 176.300 0.107 0.000 1.067 112 R CA -0.283 55.891 56.100 0.124 0.000 0.924 112 R CB 0.582 31.016 30.300 0.224 0.000 1.013 112 R HN 0.675 nan 8.270 nan 0.000 0.454 113 E N 3.395 123.642 120.200 0.080 0.000 2.561 113 E HA 0.104 4.454 4.350 -0.000 0.000 0.225 113 E C -0.814 175.824 176.600 0.063 0.000 1.035 113 E CA -0.963 55.475 56.400 0.064 0.000 0.904 113 E CB 0.254 29.980 29.700 0.043 0.000 1.291 113 E HN 0.507 nan 8.360 nan 0.000 0.444 114 N N 2.372 121.117 118.700 0.075 0.000 2.524 114 N HA -0.258 4.482 4.740 -0.000 0.000 0.329 114 N C 0.846 176.385 175.510 0.049 0.000 1.153 114 N CA 1.797 54.887 53.050 0.066 0.000 0.804 114 N CB 0.041 38.559 38.487 0.052 0.000 1.031 114 N HN 0.986 nan 8.380 nan 0.000 0.574 115 G N -0.202 108.630 108.800 0.052 0.000 2.541 115 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.201 115 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.201 115 G C -0.001 174.931 174.900 0.054 0.000 1.026 115 G CA 0.363 45.486 45.100 0.038 0.000 0.687 115 G HN 1.074 nan 8.290 nan 0.000 0.492 116 S N -0.973 114.769 115.700 0.070 0.000 2.776 116 S HA 0.863 5.333 4.470 -0.000 0.000 0.292 116 S C -0.495 174.160 174.600 0.092 0.000 1.187 116 S CA -0.163 58.089 58.200 0.086 0.000 0.834 116 S CB 2.082 65.322 63.200 0.067 0.000 1.199 116 S HN 1.738 nan 8.310 nan 0.000 0.514 117 V N -1.218 118.747 119.914 0.085 0.000 2.769 117 V HA 0.924 5.044 4.120 -0.000 0.000 0.312 117 V C -0.731 175.330 176.094 -0.055 0.000 1.058 117 V CA -0.864 61.438 62.300 0.004 0.000 0.952 117 V CB 1.229 33.047 31.823 -0.009 0.000 1.019 117 V HN 0.998 nan 8.190 nan 0.000 0.445 118 K N 2.293 122.564 120.400 -0.215 0.000 2.358 118 K HA 0.517 4.837 4.320 -0.000 0.000 0.260 118 K C -1.652 174.499 176.600 -0.749 0.000 0.956 118 K CA -0.489 55.592 56.287 -0.344 0.000 0.834 118 K CB 1.121 33.467 32.500 -0.257 0.000 1.102 118 K HN 0.800 nan 8.250 nan 0.000 0.431 119 W N 4.636 125.525 121.300 -0.684 0.000 2.448 119 W HA 0.527 5.187 4.660 -0.000 0.000 0.339 119 W C -0.500 175.268 176.519 -1.251 0.000 1.124 119 W CA -0.177 56.702 57.345 -0.777 0.000 1.262 119 W CB 0.864 30.090 29.460 -0.390 0.000 1.251 119 W HN 0.382 nan 8.180 nan 0.000 0.597 120 F N 1.211 120.883 119.950 -0.463 0.000 2.603 120 F HA 0.606 5.133 4.527 -0.000 0.000 0.317 120 F C -0.338 175.046 175.800 -0.693 0.000 1.066 120 F CA -1.219 56.317 58.000 -0.774 0.000 0.941 120 F CB 1.360 39.446 39.000 -1.523 0.000 1.291 120 F HN 0.129 nan 8.300 nan 0.000 0.472 121 c N 1.159 119.616 118.600 -0.238 0.000 2.535 121 c HA 0.959 5.529 4.570 -0.000 0.000 0.319 121 c C -0.055 174.130 174.090 0.157 0.000 1.171 121 c CA 0.261 56.585 56.329 -0.007 0.000 1.394 121 c CB 0.452 42.967 42.510 0.009 0.000 1.990 121 c HN 1.167 nan 8.230 nan 0.000 0.466 122 G N 4.030 113.033 108.800 0.339 0.000 2.348 122 G HA2 0.315 4.275 3.960 -0.000 0.000 0.296 122 G HA3 0.315 4.275 3.960 -0.000 0.000 0.296 122 G C -1.824 173.246 174.900 0.282 0.000 1.258 122 G CA -0.568 44.735 45.100 0.338 0.000 0.868 122 G HN 0.788 nan 8.290 nan 0.000 0.488 123 Q N 0.433 120.350 119.800 0.195 0.000 2.382 123 Q HA 0.370 4.710 4.340 -0.000 0.000 0.229 123 Q C -2.233 173.794 176.000 0.045 0.000 1.006 123 Q CA -1.304 54.560 55.803 0.101 0.000 0.916 123 Q CB 0.814 29.589 28.738 0.062 0.000 1.235 123 Q HN 0.198 nan 8.270 nan 0.000 0.512 124 P HA 0.002 nan 4.420 nan 0.000 0.267 124 P C -1.138 176.061 177.300 -0.169 0.000 1.200 124 P CA 0.176 63.243 63.100 -0.056 0.000 0.772 124 P CB 0.590 32.267 31.700 -0.039 0.000 0.855 125 V N 2.180 121.945 119.914 -0.248 0.000 3.007 125 V HA 0.558 4.678 4.120 -0.000 0.000 0.311 125 V C -0.670 175.251 176.094 -0.289 0.000 1.120 125 V CA -0.365 61.697 62.300 -0.396 0.000 0.980 125 V CB 2.773 34.075 31.823 -0.869 0.000 1.033 125 V HN 0.645 nan 8.190 nan 0.000 0.429 126 T N 2.635 117.032 114.554 -0.263 0.000 2.863 126 T HA 0.570 4.919 4.350 -0.000 0.000 0.285 126 T C -0.431 174.143 174.700 -0.209 0.000 1.009 126 T CA -0.696 61.289 62.100 -0.192 0.000 0.989 126 T CB 1.542 70.326 68.868 -0.140 0.000 1.004 126 T HN 0.710 nan 8.240 nan 0.000 0.455 127 R N 1.276 121.668 120.500 -0.180 0.000 2.347 127 R HA 0.317 4.657 4.340 -0.000 0.000 0.304 127 R C 0.591 176.827 176.300 -0.106 0.000 1.072 127 R CA 0.075 56.072 56.100 -0.172 0.000 0.980 127 R CB 0.180 30.369 30.300 -0.184 0.000 0.986 127 R HN 0.779 nan 8.270 nan 0.000 0.448 128 T N 2.863 117.363 114.554 -0.089 0.000 2.925 128 T HA 0.001 4.351 4.350 -0.000 0.000 0.245 128 T C -0.314 174.379 174.700 -0.012 0.000 1.025 128 T CA 1.118 63.188 62.100 -0.051 0.000 1.149 128 T CB 0.047 68.883 68.868 -0.054 0.000 0.866 128 T HN 0.857 nan 8.240 nan 0.000 0.437 129 D N -0.640 119.765 120.400 0.008 0.000 2.798 129 D HA 0.320 4.960 4.640 -0.000 0.000 0.308 129 D C -0.455 175.910 176.300 0.108 0.000 1.187 129 D CA -0.612 53.422 54.000 0.056 0.000 1.033 129 D CB -0.002 40.831 40.800 0.054 0.000 1.445 129 D HN -0.290 nan 8.370 nan 0.000 0.550 130 D N -1.255 119.255 120.400 0.184 0.000 2.378 130 D HA 0.024 4.664 4.640 -0.000 0.000 0.222 130 D C 0.037 176.540 176.300 0.338 0.000 0.980 130 D CA 0.917 55.121 54.000 0.339 0.000 0.907 130 D CB 0.080 41.079 40.800 0.332 0.000 0.899 130 D HN 0.293 nan 8.370 nan 0.000 0.527 131 D N -1.236 119.270 120.400 0.178 0.000 2.520 131 D HA 0.041 4.681 4.640 -0.000 0.000 0.223 131 D C 0.256 176.589 176.300 0.055 0.000 1.186 131 D CA 0.273 54.353 54.000 0.133 0.000 0.821 131 D CB 0.826 41.701 40.800 0.124 0.000 1.072 131 D HN 0.173 nan 8.370 nan 0.000 0.518 132 T N -0.832 113.733 114.554 0.019 0.000 2.887 132 T HA 0.643 4.992 4.350 -0.000 0.000 0.288 132 T C -0.027 174.626 174.700 -0.079 0.000 1.021 132 T CA -0.745 61.347 62.100 -0.014 0.000 1.000 132 T CB 2.448 71.321 68.868 0.009 0.000 1.034 132 T HN -0.121 nan 8.240 nan 0.000 0.467 133 V N -0.682 119.153 119.914 -0.132 0.000 3.046 133 V HA 1.052 5.172 4.120 -0.000 0.000 0.316 133 V C -0.177 175.818 176.094 -0.164 0.000 1.104 133 V CA -1.214 60.937 62.300 -0.249 0.000 1.006 133 V CB 1.076 32.571 31.823 -0.547 0.000 1.058 133 V HN 1.496 nan 8.190 nan 0.000 0.440 134 A N 0.674 123.354 122.820 -0.233 0.000 2.469 134 A HA 0.724 5.044 4.320 -0.000 0.000 0.299 134 A C -0.867 176.517 177.584 -0.333 0.000 1.098 134 A CA -0.654 51.215 52.037 -0.280 0.000 0.737 134 A CB 1.403 20.246 19.000 -0.261 0.000 1.312 134 A HN 0.884 nan 8.150 nan 0.000 0.414 135 D N 1.138 121.277 120.400 -0.434 0.000 2.425 135 D HA 0.414 5.054 4.640 -0.000 0.000 0.247 135 D C 0.237 176.393 176.300 -0.241 0.000 1.147 135 D CA 0.891 54.704 54.000 -0.311 0.000 0.879 135 D CB 1.291 41.911 40.800 -0.299 0.000 1.179 135 D HN 0.617 nan 8.370 nan 0.000 0.456 136 A N 3.855 126.563 122.820 -0.188 0.000 3.215 136 A HA 0.183 4.503 4.320 -0.000 0.000 0.320 136 A C 0.168 177.690 177.584 -0.103 0.000 1.084 136 A CA -0.550 51.403 52.037 -0.141 0.000 0.969 136 A CB 0.004 18.925 19.000 -0.132 0.000 1.064 136 A HN 0.310 nan 8.150 nan 0.000 0.513 137 K N 1.431 121.770 120.400 -0.102 0.000 2.263 137 K HA 0.299 4.619 4.320 -0.000 0.000 0.272 137 K C -0.603 175.960 176.600 -0.062 0.000 1.033 137 K CA -0.386 55.859 56.287 -0.070 0.000 0.884 137 K CB 1.172 33.633 32.500 -0.065 0.000 1.107 137 K HN 0.551 nan 8.250 nan 0.000 0.460 138 D N 1.942 122.314 120.400 -0.047 0.000 2.503 138 D HA 0.122 4.762 4.640 -0.000 0.000 0.218 138 D C 0.978 177.262 176.300 -0.028 0.000 1.183 138 D CA -0.023 53.953 54.000 -0.040 0.000 0.827 138 D CB 0.748 41.525 40.800 -0.038 0.000 1.034 138 D HN 0.706 nan 8.370 nan 0.000 0.510 139 G N 1.061 109.847 108.800 -0.024 0.000 2.194 139 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.236 139 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.236 139 G C 0.791 175.686 174.900 -0.008 0.000 0.987 139 G CA 0.144 45.235 45.100 -0.014 0.000 0.635 139 G HN 0.396 nan 8.290 nan 0.000 0.520 140 K N 1.198 121.593 120.400 -0.009 0.000 2.440 140 K HA 0.189 4.509 4.320 -0.000 0.000 0.206 140 K C 0.399 177.001 176.600 0.004 0.000 1.025 140 K CA -0.029 56.257 56.287 -0.002 0.000 1.135 140 K CB 0.424 32.921 32.500 -0.005 0.000 0.856 140 K HN 0.648 nan 8.250 nan 0.000 0.502 141 E N 1.405 121.608 120.200 0.005 0.000 2.343 141 E HA 0.113 4.463 4.350 -0.000 0.000 0.269 141 E C 0.197 176.815 176.600 0.031 0.000 1.047 141 E CA -0.470 55.939 56.400 0.015 0.000 0.874 141 E CB 1.175 30.880 29.700 0.008 0.000 1.033 141 E HN -0.096 nan 8.360 nan 0.000 0.409 142 I N 2.558 123.154 120.570 0.044 0.000 2.648 142 I HA -0.024 4.146 4.170 -0.000 0.000 0.284 142 I C 0.864 177.025 176.117 0.073 0.000 1.153 142 I CA 0.058 61.399 61.300 0.068 0.000 1.426 142 I CB -0.281 37.764 38.000 0.074 0.000 1.381 142 I HN 0.429 nan 8.210 nan 0.000 0.571 143 D N 4.661 125.119 120.400 0.097 0.000 2.400 143 D HA 0.014 4.654 4.640 -0.000 0.000 0.238 143 D C 1.181 177.484 176.300 0.006 0.000 1.157 143 D CA 0.158 54.182 54.000 0.039 0.000 0.889 143 D CB 0.966 41.771 40.800 0.008 0.000 1.199 143 D HN 0.515 nan 8.370 nan 0.000 0.436 144 T N 1.030 115.572 114.554 -0.020 0.000 2.788 144 T HA -0.188 4.161 4.350 -0.000 0.000 0.268 144 T C 1.816 176.474 174.700 -0.070 0.000 1.044 144 T CA 1.247 63.335 62.100 -0.020 0.000 1.139 144 T CB -0.051 68.809 68.868 -0.012 0.000 0.867 144 T HN 0.531 nan 8.240 nan 0.000 0.454 145 K N 0.756 121.058 120.400 -0.164 0.000 2.360 145 K HA -0.185 4.135 4.320 -0.000 0.000 0.201 145 K C 1.382 177.793 176.600 -0.314 0.000 1.046 145 K CA 1.470 57.605 56.287 -0.253 0.000 0.940 145 K CB -0.271 32.029 32.500 -0.333 0.000 0.748 145 K HN 0.442 nan 8.250 nan 0.000 0.465 146 H N -0.205 118.854 119.070 -0.019 0.000 2.586 146 H HA 0.191 4.747 4.556 -0.000 0.000 0.273 146 H C -0.122 175.183 175.328 -0.038 0.000 0.997 146 H CA -0.400 55.625 56.048 -0.039 0.000 1.177 146 H CB 0.409 30.142 29.762 -0.049 0.000 1.471 146 H HN 0.045 nan 8.280 nan 0.000 0.538 147 L N 3.100 124.361 121.223 0.063 0.000 2.331 147 L HA 0.271 4.611 4.340 -0.000 0.000 0.278 147 L C -1.830 175.053 176.870 0.021 0.000 1.106 147 L CA -2.406 52.460 54.840 0.043 0.000 0.824 147 L CB 0.732 42.820 42.059 0.048 0.000 1.142 147 L HN -0.074 nan 8.230 nan 0.000 0.443 148 P HA -0.009 nan 4.420 nan 0.000 0.267 148 P C 0.628 177.934 177.300 0.011 0.000 1.195 148 P CA 0.142 63.243 63.100 0.003 0.000 0.773 148 P CB 0.422 32.119 31.700 -0.005 0.000 0.837 149 S N -0.576 115.129 115.700 0.008 0.000 2.474 149 S HA -0.133 4.336 4.470 -0.000 0.000 0.235 149 S C 1.433 176.042 174.600 0.014 0.000 0.997 149 S CA 1.483 59.690 58.200 0.012 0.000 0.949 149 S CB -1.459 61.746 63.200 0.009 0.000 0.766 149 S HN 0.616 nan 8.310 nan 0.000 0.517 150 T N -2.199 112.360 114.554 0.008 0.000 3.085 150 T HA 0.095 4.445 4.350 -0.000 0.000 0.263 150 T C 0.898 175.606 174.700 0.013 0.000 1.127 150 T CA 0.470 62.572 62.100 0.004 0.000 1.103 150 T CB -0.648 68.214 68.868 -0.009 0.000 0.921 150 T HN 0.460 nan 8.240 nan 0.000 0.510 151 c N 2.667 121.283 118.600 0.027 0.000 3.273 151 c HA 0.575 5.145 4.570 -0.000 0.000 0.227 151 c C 0.695 174.828 174.090 0.071 0.000 1.409 151 c CA -0.859 55.498 56.329 0.048 0.000 1.516 151 c CB -1.273 41.263 42.510 0.043 0.000 1.853 151 c HN 0.319 nan 8.230 nan 0.000 0.472 152 R N 1.329 121.875 120.500 0.077 0.000 2.616 152 R HA 0.201 4.540 4.340 -0.000 0.000 0.427 152 R C -0.735 175.633 176.300 0.113 0.000 1.030 152 R CA -0.177 55.974 56.100 0.085 0.000 1.133 152 R CB 0.237 30.569 30.300 0.054 0.000 1.444 152 R HN 0.629 nan 8.270 nan 0.000 0.578 153 D N 1.390 121.888 120.400 0.164 0.000 2.351 153 D HA 0.113 4.753 4.640 -0.000 0.000 0.251 153 D C 0.022 176.494 176.300 0.286 0.000 1.137 153 D CA 0.191 54.310 54.000 0.198 0.000 0.879 153 D CB 1.104 42.019 40.800 0.191 0.000 1.181 153 D HN 0.028 nan 8.370 nan 0.000 0.448 154 N N 0.345 119.132 118.700 0.145 0.000 2.463 154 N HA 0.103 4.843 4.740 -0.000 0.000 0.270 154 N C 1.302 176.838 175.510 0.042 0.000 1.205 154 N CA -0.777 52.337 53.050 0.106 0.000 0.974 154 N CB 0.803 39.289 38.487 -0.000 0.000 1.197 154 N HN 0.405 nan 8.380 nan 0.000 0.504 155 F N 0.697 120.601 119.950 -0.076 0.000 2.184 155 F HA -0.214 4.313 4.527 -0.000 0.000 0.301 155 F C 1.407 177.116 175.800 -0.152 0.000 1.076 155 F CA 1.134 58.994 58.000 -0.233 0.000 1.295 155 F CB -0.436 38.403 39.000 -0.268 0.000 1.026 155 F HN 0.452 nan 8.300 nan 0.000 0.494 156 D N 0.663 120.312 120.400 -1.251 0.000 2.340 156 D HA 0.246 4.886 4.640 -0.000 0.000 0.217 156 D C 0.869 176.873 176.300 -0.495 0.000 1.081 156 D CA 0.287 53.737 54.000 -0.917 0.000 0.842 156 D CB -0.752 39.310 40.800 -1.231 0.000 0.934 156 D HN 0.482 nan 8.370 nan 0.000 0.511 157 A N 0.248 122.816 122.820 -0.420 0.000 2.507 157 A HA 0.359 4.679 4.320 -0.000 0.000 0.235 157 A C 0.579 177.899 177.584 -0.440 0.000 1.070 157 A CA 0.293 52.120 52.037 -0.351 0.000 0.768 157 A CB 0.465 19.275 19.000 -0.317 0.000 1.011 157 A HN 0.096 nan 8.150 nan 0.000 0.502 158 K N 0.000 120.319 120.400 -0.134 0.000 2.780 158 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 158 K CA 0.000 56.331 56.287 0.073 0.000 0.838 158 K CB 0.000 32.508 32.500 0.013 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543