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 1n0e_1_G DATA FIRST_RESID 22 DATA SEQUENCE FQGHMLLGTF NITLDAKNRI SLPAKLRAFF EGSIVINRGF ENCLEVRKPQ DATA SEQUENCE DFQKYFEQFN SFPSTQKDTR TLKRLIFANA NFVDVDTAGR VLIPNNLIND DATA SEQUENCE AKLDKEIVLI GQFDHLEIWD KKLYEDYLAN SESLETVAER M 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 22 F HA 0.000 nan 4.527 nan 0.000 0.279 22 F C 0.000 175.823 175.800 0.038 0.000 0.967 22 F CA 0.000 58.079 58.000 0.132 0.000 1.383 22 F CB 0.000 39.066 39.000 0.110 0.000 1.145 23 Q N 1.223 121.145 119.800 0.204 0.000 2.452 23 Q HA 0.233 4.573 4.340 -0.000 0.000 0.214 23 Q C 0.938 176.938 176.000 -0.000 0.000 0.966 23 Q CA 1.140 56.995 55.803 0.086 0.000 0.964 23 Q CB -0.312 28.468 28.738 0.070 0.000 0.992 23 Q HN 0.592 nan 8.270 nan 0.000 0.517 24 G N -1.354 107.408 108.800 -0.064 0.000 4.541 24 G HA2 0.036 3.995 3.960 -0.000 0.000 0.246 24 G HA3 0.036 3.995 3.960 -0.000 0.000 0.246 24 G C 0.117 174.809 174.900 -0.346 0.000 1.034 24 G CA -0.263 44.713 45.100 -0.206 0.000 0.818 24 G HN 0.309 nan 8.290 nan 0.000 0.359 25 H N 0.235 119.376 119.070 0.118 0.000 2.750 25 H HA 0.413 4.969 4.556 -0.001 0.000 0.252 25 H C -0.010 175.383 175.328 0.109 0.000 1.176 25 H CA 0.050 56.210 56.048 0.186 0.000 0.987 25 H CB 0.538 30.303 29.762 0.004 0.000 1.810 25 H HN 0.249 nan 8.280 nan 0.000 0.630 26 M N 1.402 120.942 119.600 -0.100 0.000 2.267 26 M HA 0.301 4.781 4.480 -0.000 0.000 0.289 26 M C -0.897 175.048 176.300 -0.592 0.000 1.043 26 M CA -0.425 54.466 55.300 -0.681 0.000 0.928 26 M CB 3.134 35.361 32.600 -0.620 0.000 1.613 26 M HN -0.071 nan 8.290 nan 0.000 0.450 27 L N 5.386 126.153 121.223 -0.761 0.000 2.268 27 L HA 0.562 4.902 4.340 -0.000 0.000 0.289 27 L C -1.029 175.704 176.870 -0.228 0.000 1.064 27 L CA -0.205 54.301 54.840 -0.557 0.000 0.824 27 L CB 0.250 41.901 42.059 -0.680 0.000 1.202 27 L HN 0.598 nan 8.230 nan 0.000 0.433 28 L N 3.059 124.232 121.223 -0.083 0.000 2.370 28 L HA 0.937 5.276 4.340 -0.000 0.000 0.266 28 L C 0.350 177.292 176.870 0.121 0.000 1.002 28 L CA -0.718 54.136 54.840 0.023 0.000 0.818 28 L CB 2.097 44.168 42.059 0.020 0.000 1.325 28 L HN 0.705 nan 8.230 nan 0.000 0.418 29 G N 0.927 109.764 108.800 0.062 0.000 2.462 29 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.685 29 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.685 29 G C -1.014 173.826 174.900 -0.100 0.000 1.295 29 G CA -0.798 44.265 45.100 -0.062 0.000 0.941 29 G HN 0.536 nan 8.290 nan 0.000 0.554 30 T N 0.324 114.628 114.554 -0.417 0.000 2.861 30 T HA 0.718 5.068 4.350 -0.000 0.000 0.287 30 T C -1.079 173.243 174.700 -0.630 0.000 1.003 30 T CA -0.162 61.765 62.100 -0.288 0.000 0.977 30 T CB 1.170 69.941 68.868 -0.162 0.000 0.996 30 T HN 0.600 nan 8.240 nan 0.000 0.448 31 F N 1.922 121.845 119.950 -0.045 0.000 2.561 31 F HA 0.441 4.968 4.527 -0.000 0.000 0.313 31 F C 0.345 176.131 175.800 -0.022 0.000 1.126 31 F CA -1.082 56.904 58.000 -0.023 0.000 0.918 31 F CB 1.745 40.737 39.000 -0.014 0.000 1.199 31 F HN 0.326 nan 8.300 nan 0.000 0.444 32 N N 5.068 123.849 118.700 0.135 0.000 2.425 32 N HA 0.652 5.392 4.740 -0.000 0.000 0.268 32 N C -0.915 174.655 175.510 0.099 0.000 0.991 32 N CA -0.179 52.925 53.050 0.090 0.000 0.931 32 N CB 2.014 40.533 38.487 0.053 0.000 1.130 32 N HN 0.704 nan 8.380 nan 0.000 0.493 33 I N -2.005 118.615 120.570 0.083 0.000 3.279 33 I HA 0.581 4.750 4.170 -0.000 0.000 0.315 33 I C -0.598 175.547 176.117 0.047 0.000 1.187 33 I CA -0.742 60.596 61.300 0.063 0.000 0.953 33 I CB 2.280 40.314 38.000 0.056 0.000 1.279 33 I HN 0.034 nan 8.210 nan 0.000 0.465 34 T N 2.985 117.559 114.554 0.035 0.000 2.895 34 T HA 0.514 4.863 4.350 -0.000 0.000 0.283 34 T C -0.608 174.104 174.700 0.019 0.000 1.014 34 T CA -0.389 61.728 62.100 0.028 0.000 1.037 34 T CB 1.704 70.586 68.868 0.024 0.000 1.006 34 T HN 0.489 nan 8.240 nan 0.000 0.468 35 L N 3.121 124.355 121.223 0.018 0.000 2.313 35 L HA 0.370 4.709 4.340 -0.000 0.000 0.282 35 L C 0.244 177.117 176.870 0.005 0.000 1.092 35 L CA -0.336 54.509 54.840 0.009 0.000 0.831 35 L CB 0.207 42.272 42.059 0.010 0.000 1.159 35 L HN 0.616 nan 8.230 nan 0.000 0.442 36 D N 3.339 123.739 120.400 -0.000 0.000 2.370 36 D HA 0.096 4.736 4.640 -0.000 0.000 0.235 36 D C 1.041 177.340 176.300 -0.001 0.000 1.228 36 D CA 1.046 55.045 54.000 -0.002 0.000 0.884 36 D CB 1.205 42.001 40.800 -0.007 0.000 1.201 36 D HN 0.755 nan 8.370 nan 0.000 0.456 37 A N 2.059 124.879 122.820 -0.001 0.000 2.066 37 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 37 A C 1.393 178.975 177.584 -0.003 0.000 1.157 37 A CA 1.017 53.053 52.037 -0.001 0.000 0.670 37 A CB -0.110 18.891 19.000 0.000 0.000 0.804 37 A HN 0.563 nan 8.150 nan 0.000 0.453 38 K N -0.310 120.086 120.400 -0.006 0.000 2.493 38 K HA 0.205 4.525 4.320 -0.000 0.000 0.207 38 K C -0.444 176.149 176.600 -0.012 0.000 1.033 38 K CA -0.055 56.227 56.287 -0.008 0.000 1.161 38 K CB -0.195 32.300 32.500 -0.009 0.000 0.873 38 K HN 0.560 nan 8.250 nan 0.000 0.491 39 N N 1.614 120.307 118.700 -0.011 0.000 2.758 39 N HA -0.191 4.549 4.740 -0.000 0.000 0.248 39 N C -1.069 174.429 175.510 -0.020 0.000 1.076 39 N CA 0.264 53.306 53.050 -0.015 0.000 0.696 39 N CB -0.466 38.011 38.487 -0.017 0.000 0.979 39 N HN 0.222 nan 8.380 nan 0.000 0.550 40 R N 0.547 121.035 120.500 -0.019 0.000 2.892 40 R HA 0.795 5.135 4.340 -0.000 0.000 0.265 40 R C -0.090 176.196 176.300 -0.024 0.000 1.025 40 R CA -0.776 55.309 56.100 -0.025 0.000 0.982 40 R CB 1.554 31.839 30.300 -0.024 0.000 1.185 40 R HN 0.248 nan 8.270 nan 0.000 0.484 41 I N -2.533 118.016 120.570 -0.034 0.000 2.647 41 I HA 0.546 4.715 4.170 -0.000 0.000 0.295 41 I C -0.810 175.284 176.117 -0.039 0.000 1.078 41 I CA -0.800 60.482 61.300 -0.031 0.000 1.048 41 I CB 2.662 40.640 38.000 -0.036 0.000 1.239 41 I HN 0.320 nan 8.210 nan 0.000 0.421 42 S N 6.318 122.001 115.700 -0.028 0.000 2.452 42 S HA 0.486 4.956 4.470 -0.000 0.000 0.284 42 S C 0.008 174.581 174.600 -0.045 0.000 1.171 42 S CA -0.628 57.554 58.200 -0.030 0.000 1.064 42 S CB 0.706 63.898 63.200 -0.014 0.000 0.967 42 S HN 0.431 nan 8.310 nan 0.000 0.484 43 L N 5.509 126.698 121.223 -0.057 0.000 2.513 43 L HA 0.081 4.421 4.340 -0.000 0.000 0.272 43 L C -1.300 175.522 176.870 -0.080 0.000 1.187 43 L CA -1.385 53.409 54.840 -0.076 0.000 0.895 43 L CB 0.096 42.132 42.059 -0.037 0.000 1.147 43 L HN 0.434 nan 8.230 nan 0.000 0.483 44 P HA -0.370 nan 4.420 nan 0.000 0.222 44 P C 0.716 177.981 177.300 -0.059 0.000 1.147 44 P CA 2.671 65.688 63.100 -0.138 0.000 0.958 44 P CB 0.275 31.710 31.700 -0.442 0.000 0.788 45 A N -4.858 117.919 122.820 -0.071 0.000 3.569 45 A HA -0.117 4.202 4.320 -0.000 0.000 0.197 45 A C 1.508 179.084 177.584 -0.012 0.000 1.297 45 A CA 0.550 52.579 52.037 -0.014 0.000 1.174 45 A CB -1.542 17.466 19.000 0.012 0.000 0.814 45 A HN 0.100 nan 8.150 nan 0.000 0.392 46 K N 0.102 120.496 120.400 -0.010 0.000 2.281 46 K HA -0.018 4.302 4.320 -0.000 0.000 0.203 46 K C 1.511 178.089 176.600 -0.037 0.000 1.046 46 K CA 1.588 57.880 56.287 0.008 0.000 0.938 46 K CB -0.184 32.368 32.500 0.087 0.000 0.737 46 K HN 0.394 nan 8.250 nan 0.000 0.458 47 L N 0.648 121.810 121.223 -0.102 0.000 2.145 47 L HA -0.008 4.331 4.340 -0.000 0.000 0.201 47 L C 2.072 179.017 176.870 0.125 0.000 1.075 47 L CA 1.285 56.090 54.840 -0.058 0.000 0.773 47 L CB -0.469 41.492 42.059 -0.163 0.000 0.936 47 L HN 0.006 nan 8.230 nan 0.000 0.451 48 R N -0.232 120.335 120.500 0.111 0.000 2.140 48 R HA -0.266 4.073 4.340 -0.000 0.000 0.250 48 R C 2.220 178.604 176.300 0.140 0.000 1.150 48 R CA 1.516 57.714 56.100 0.164 0.000 0.966 48 R CB -0.905 29.438 30.300 0.071 0.000 0.869 48 R HN 0.400 nan 8.270 nan 0.000 0.445 49 A N 1.268 124.122 122.820 0.057 0.000 1.884 49 A HA -0.260 4.059 4.320 -0.000 0.000 0.219 49 A C 2.022 179.582 177.584 -0.040 0.000 1.197 49 A CA 1.711 53.748 52.037 -0.001 0.000 0.637 49 A CB -0.854 18.129 19.000 -0.029 0.000 0.827 49 A HN 0.402 nan 8.150 nan 0.000 0.450 50 F N -0.530 119.277 119.950 -0.239 0.000 2.120 50 F HA -0.049 4.477 4.527 -0.000 0.000 0.300 50 F C 0.410 175.963 175.800 -0.411 0.000 1.095 50 F CA 0.839 58.585 58.000 -0.423 0.000 1.249 50 F CB -0.221 38.369 39.000 -0.683 0.000 0.995 50 F HN 0.120 nan 8.300 nan 0.000 0.480 51 F N 0.470 120.471 119.950 0.085 0.000 2.377 51 F HA 0.348 4.875 4.527 -0.001 0.000 0.328 51 F C 0.936 176.720 175.800 -0.027 0.000 1.094 51 F CA -0.811 57.202 58.000 0.022 0.000 1.093 51 F CB 0.609 39.672 39.000 0.104 0.000 1.214 51 F HN -0.210 nan 8.300 nan 0.000 0.518 52 E N 0.877 121.182 120.200 0.174 0.000 3.523 52 E HA 0.340 4.689 4.350 -0.000 0.000 0.526 52 E C 1.445 178.099 176.600 0.091 0.000 0.298 52 E CA 0.448 56.897 56.400 0.082 0.000 3.069 52 E CB -0.175 29.554 29.700 0.048 0.000 2.322 52 E HN 0.672 nan 8.360 nan 0.000 0.415 53 G N -0.820 108.011 108.800 0.052 0.000 3.126 53 G HA2 0.177 4.137 3.960 -0.000 0.000 0.224 53 G HA3 0.177 4.137 3.960 -0.000 0.000 0.224 53 G C -0.127 174.788 174.900 0.026 0.000 1.142 53 G CA 0.217 45.335 45.100 0.030 0.000 0.759 53 G HN 0.159 nan 8.290 nan 0.000 0.550 54 S N -0.530 115.203 115.700 0.055 0.000 2.541 54 S HA 0.703 5.172 4.470 -0.000 0.000 0.271 54 S C -1.318 173.353 174.600 0.117 0.000 1.133 54 S CA -0.670 57.569 58.200 0.066 0.000 0.876 54 S CB 1.277 64.505 63.200 0.046 0.000 1.105 54 S HN 0.587 nan 8.310 nan 0.000 0.470 55 I N 0.282 120.908 120.570 0.094 0.000 3.191 55 I HA 0.834 5.004 4.170 -0.000 0.000 0.313 55 I C -1.310 174.823 176.117 0.027 0.000 1.193 55 I CA -0.998 60.343 61.300 0.068 0.000 0.968 55 I CB 1.565 39.481 38.000 -0.141 0.000 1.262 55 I HN 0.316 nan 8.210 nan 0.000 0.456 56 V N 3.459 123.325 119.914 -0.081 0.000 2.459 56 V HA 0.451 4.571 4.120 -0.000 0.000 0.295 56 V C 0.525 176.464 176.094 -0.258 0.000 1.029 56 V CA -0.176 61.896 62.300 -0.380 0.000 0.874 56 V CB 1.416 32.763 31.823 -0.793 0.000 0.985 56 V HN 0.927 nan 8.190 nan 0.000 0.438 57 I N 3.800 124.213 120.570 -0.261 0.000 2.962 57 I HA 0.221 4.391 4.170 -0.000 0.000 0.246 57 I C 0.814 176.866 176.117 -0.108 0.000 1.091 57 I CA 0.802 62.013 61.300 -0.149 0.000 1.469 57 I CB 0.308 38.231 38.000 -0.128 0.000 1.324 57 I HN 1.127 nan 8.210 nan 0.000 0.461 58 N N 1.826 120.454 118.700 -0.120 0.000 4.303 58 N HA -0.305 4.435 4.740 -0.000 0.000 0.329 58 N C -0.307 175.157 175.510 -0.077 0.000 1.822 58 N CA 0.932 53.949 53.050 -0.054 0.000 3.095 58 N CB -0.511 38.032 38.487 0.092 0.000 0.307 58 N HN 0.539 nan 8.380 nan 0.000 0.883 59 R N 1.318 121.750 120.500 -0.113 0.000 2.490 59 R HA 0.621 4.961 4.340 -0.000 0.000 0.280 59 R C 0.782 176.938 176.300 -0.241 0.000 1.077 59 R CA -0.227 55.770 56.100 -0.172 0.000 1.065 59 R CB 0.747 30.940 30.300 -0.177 0.000 1.003 59 R HN 0.728 nan 8.270 nan 0.000 0.470 60 G N 1.861 110.496 108.800 -0.275 0.000 2.671 60 G HA2 0.453 4.413 3.960 -0.000 0.000 0.275 60 G HA3 0.453 4.413 3.960 -0.000 0.000 0.275 60 G C -1.065 173.574 174.900 -0.434 0.000 1.368 60 G CA -1.100 43.798 45.100 -0.336 0.000 1.044 60 G HN 0.438 nan 8.290 nan 0.000 0.543 61 F N -0.940 118.967 119.950 -0.072 0.000 2.377 61 F HA 0.450 4.977 4.527 -0.000 0.000 0.328 61 F C 0.866 176.586 175.800 -0.134 0.000 1.094 61 F CA -0.109 57.861 58.000 -0.050 0.000 1.093 61 F CB 1.396 40.417 39.000 0.037 0.000 1.214 61 F HN 0.522 nan 8.300 nan 0.000 0.518 62 E N 0.817 121.089 120.200 0.121 0.000 2.791 62 E HA -0.286 4.064 4.350 -0.000 0.000 0.271 62 E C -0.829 175.655 176.600 -0.193 0.000 1.044 62 E CA 0.741 57.171 56.400 0.050 0.000 0.814 62 E CB -1.842 27.951 29.700 0.156 0.000 1.400 62 E HN 0.641 nan 8.360 nan 0.000 0.423 63 N N -2.212 116.356 118.700 -0.219 0.000 2.699 63 N HA -0.233 4.507 4.740 -0.000 0.000 0.257 63 N C 0.411 175.585 175.510 -0.559 0.000 1.077 63 N CA 1.179 54.062 53.050 -0.279 0.000 0.702 63 N CB -1.811 36.598 38.487 -0.131 0.000 0.886 63 N HN 0.636 nan 8.380 nan 0.000 0.549 64 C N -2.400 116.501 119.300 -0.664 0.000 3.931 64 C HA 0.536 4.996 4.460 -0.000 0.000 0.378 64 C C 0.391 175.079 174.990 -0.502 0.000 1.554 64 C CA -0.377 58.085 59.018 -0.927 0.000 1.926 64 C CB -0.300 26.370 27.740 -1.784 0.000 2.837 64 C HN 0.468 nan 8.230 nan 0.000 0.701 65 L N 1.787 122.819 121.223 -0.317 0.000 2.041 65 L HA -0.094 4.246 4.340 -0.000 0.000 0.469 65 L C -0.351 176.448 176.870 -0.119 0.000 1.003 65 L CA 1.145 55.871 54.840 -0.191 0.000 1.241 65 L CB -1.039 40.923 42.059 -0.161 0.000 1.215 65 L HN 0.642 nan 8.230 nan 0.000 0.624 66 E N 2.020 122.188 120.200 -0.052 0.000 2.212 66 E HA 0.849 5.199 4.350 -0.000 0.000 0.270 66 E C -0.900 175.735 176.600 0.057 0.000 0.956 66 E CA -1.041 55.394 56.400 0.057 0.000 0.825 66 E CB 2.590 32.297 29.700 0.011 0.000 1.167 66 E HN 0.275 nan 8.360 nan 0.000 0.400 67 V N 2.321 122.317 119.914 0.137 0.000 2.638 67 V HA 0.502 4.622 4.120 -0.000 0.000 0.306 67 V C -0.367 175.903 176.094 0.293 0.000 1.052 67 V CA -0.711 61.647 62.300 0.097 0.000 0.885 67 V CB 1.706 33.505 31.823 -0.039 0.000 0.999 67 V HN 0.618 nan 8.190 nan 0.000 0.424 68 R N 2.416 123.103 120.500 0.312 0.000 2.817 68 R HA 0.584 4.924 4.340 -0.000 0.000 0.268 68 R C -1.163 175.444 176.300 0.512 0.000 1.027 68 R CA -1.158 55.245 56.100 0.505 0.000 0.928 68 R CB 2.612 33.172 30.300 0.433 0.000 1.228 68 R HN 0.538 nan 8.270 nan 0.000 0.469 69 K N 1.390 122.119 120.400 0.549 0.000 2.218 69 K HA 0.156 4.476 4.320 -0.000 0.000 0.276 69 K C -1.874 174.924 176.600 0.330 0.000 1.022 69 K CA -1.638 54.888 56.287 0.398 0.000 0.946 69 K CB 0.897 33.518 32.500 0.203 0.000 1.000 69 K HN 0.178 nan 8.250 nan 0.000 0.468 70 P HA -0.240 nan 4.420 nan 0.000 0.217 70 P C 0.687 178.179 177.300 0.319 0.000 1.151 70 P CA 1.510 64.814 63.100 0.340 0.000 0.849 70 P CB 0.269 32.199 31.700 0.383 0.000 0.787 71 Q N -0.790 119.147 119.800 0.228 0.000 2.084 71 Q HA -0.159 4.180 4.340 -0.000 0.000 0.202 71 Q C 1.890 178.019 176.000 0.215 0.000 0.978 71 Q CA 1.489 57.400 55.803 0.180 0.000 0.844 71 Q CB -0.967 27.832 28.738 0.103 0.000 0.898 71 Q HN 0.322 nan 8.270 nan 0.000 0.426 72 D N -0.582 119.971 120.400 0.254 0.000 2.219 72 D HA -0.103 4.537 4.640 -0.000 0.000 0.205 72 D C 1.415 177.918 176.300 0.338 0.000 0.970 72 D CA 0.598 54.768 54.000 0.283 0.000 0.851 72 D CB -0.091 40.908 40.800 0.331 0.000 0.943 72 D HN 0.168 nan 8.370 nan 0.000 0.488 73 F N 1.722 121.819 119.950 0.244 0.000 2.186 73 F HA -0.167 4.359 4.527 -0.000 0.000 0.299 73 F C 2.472 178.462 175.800 0.317 0.000 1.090 73 F CA 1.110 59.290 58.000 0.300 0.000 1.307 73 F CB -0.093 39.029 39.000 0.204 0.000 1.019 73 F HN -0.173 nan 8.300 nan 0.000 0.489 74 Q N 1.015 120.997 119.800 0.303 0.000 2.030 74 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 74 Q C 2.041 178.148 176.000 0.179 0.000 0.986 74 Q CA 2.277 58.205 55.803 0.209 0.000 0.843 74 Q CB -0.333 28.517 28.738 0.186 0.000 0.904 74 Q HN 0.371 nan 8.270 nan 0.000 0.420 75 K N -1.006 119.492 120.400 0.162 0.000 2.148 75 K HA -0.165 4.155 4.320 -0.000 0.000 0.204 75 K C 2.110 178.758 176.600 0.082 0.000 1.050 75 K CA 1.165 57.520 56.287 0.115 0.000 0.942 75 K CB -0.363 32.209 32.500 0.120 0.000 0.724 75 K HN 0.291 nan 8.250 nan 0.000 0.446 76 Y N 1.076 121.344 120.300 -0.055 0.000 2.181 76 Y HA -0.258 4.292 4.550 -0.001 0.000 0.288 76 Y C 1.976 177.721 175.900 -0.259 0.000 1.146 76 Y CA 1.149 59.137 58.100 -0.185 0.000 1.164 76 Y CB -0.551 37.803 38.460 -0.178 0.000 0.982 76 Y HN 0.039 nan 8.280 nan 0.000 0.515 77 F N 1.468 121.221 119.950 -0.328 0.000 2.171 77 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 77 F C 1.997 177.747 175.800 -0.084 0.000 1.090 77 F CA 2.090 60.019 58.000 -0.119 0.000 1.293 77 F CB -0.504 38.407 39.000 -0.150 0.000 1.013 77 F HN 0.158 nan 8.300 nan 0.000 0.486 78 E N -0.231 119.857 120.200 -0.188 0.000 2.333 78 E HA -0.243 4.107 4.350 -0.000 0.000 0.198 78 E C 1.952 178.347 176.600 -0.343 0.000 1.007 78 E CA 1.113 57.355 56.400 -0.263 0.000 0.845 78 E CB -0.321 29.340 29.700 -0.065 0.000 0.766 78 E HN 0.667 nan 8.360 nan 0.000 0.507 79 Q N -0.609 118.937 119.800 -0.422 0.000 2.331 79 Q HA -0.038 4.301 4.340 -0.000 0.000 0.203 79 Q C 1.419 177.100 176.000 -0.533 0.000 0.944 79 Q CA 0.563 56.084 55.803 -0.470 0.000 0.892 79 Q CB 0.145 28.602 28.738 -0.469 0.000 0.983 79 Q HN 0.249 nan 8.270 nan 0.000 0.482 80 F N 1.082 120.824 119.950 -0.346 0.000 2.118 80 F HA -0.048 4.479 4.527 -0.001 0.000 0.293 80 F C 1.769 177.460 175.800 -0.181 0.000 1.102 80 F CA 0.698 58.614 58.000 -0.141 0.000 1.247 80 F CB -0.522 38.378 39.000 -0.166 0.000 1.017 80 F HN 0.019 nan 8.300 nan 0.000 0.475 81 N N 0.048 118.604 118.700 -0.240 0.000 2.513 81 N HA -0.147 4.593 4.740 -0.000 0.000 0.187 81 N C 1.688 177.102 175.510 -0.160 0.000 1.056 81 N CA 1.145 54.066 53.050 -0.215 0.000 0.907 81 N CB -0.566 37.697 38.487 -0.373 0.000 0.954 81 N HN 0.242 nan 8.380 nan 0.000 0.445 82 S N -1.052 114.480 115.700 -0.279 0.000 2.555 82 S HA 0.040 4.510 4.470 -0.000 0.000 0.230 82 S C 0.254 174.664 174.600 -0.317 0.000 0.978 82 S CA 0.049 58.053 58.200 -0.326 0.000 0.934 82 S CB -0.319 62.607 63.200 -0.456 0.000 0.766 82 S HN 0.030 nan 8.310 nan 0.000 0.533 83 F N 2.563 122.495 119.950 -0.029 0.000 2.404 83 F HA 0.451 4.977 4.527 -0.001 0.000 0.345 83 F C -1.175 174.621 175.800 -0.007 0.000 1.110 83 F CA -2.546 55.452 58.000 -0.004 0.000 1.130 83 F CB 0.415 39.432 39.000 0.027 0.000 1.129 83 F HN -0.088 nan 8.300 nan 0.000 0.500 84 P HA -0.391 nan 4.420 nan 0.000 0.216 84 P C 1.217 178.569 177.300 0.086 0.000 1.062 84 P CA 3.360 66.526 63.100 0.109 0.000 0.995 84 P CB 0.099 31.856 31.700 0.096 0.000 0.762 85 S N -4.882 110.869 115.700 0.084 0.000 2.427 85 S HA -0.202 4.267 4.470 -0.000 0.000 0.253 85 S C 1.224 175.851 174.600 0.044 0.000 1.246 85 S CA 1.645 59.883 58.200 0.064 0.000 1.421 85 S CB -2.487 60.758 63.200 0.074 0.000 1.769 85 S HN 0.515 nan 8.310 nan 0.000 0.620 86 T N -0.917 113.661 114.554 0.040 0.000 3.065 86 T HA 0.284 4.634 4.350 -0.000 0.000 0.252 86 T C 0.449 175.162 174.700 0.022 0.000 1.099 86 T CA 0.044 62.162 62.100 0.029 0.000 1.063 86 T CB 0.047 68.932 68.868 0.027 0.000 0.948 86 T HN 0.281 nan 8.240 nan 0.000 0.506 87 Q N 1.732 121.546 119.800 0.023 0.000 2.279 87 Q HA 0.311 4.651 4.340 -0.000 0.000 0.256 87 Q C 1.096 177.094 176.000 -0.004 0.000 0.937 87 Q CA -0.180 55.629 55.803 0.010 0.000 0.933 87 Q CB 1.910 30.655 28.738 0.010 0.000 1.189 87 Q HN 0.350 nan 8.270 nan 0.000 0.417 88 K N 2.799 123.194 120.400 -0.009 0.000 2.044 88 K HA -0.229 4.090 4.320 -0.000 0.000 0.210 88 K C 0.427 177.007 176.600 -0.033 0.000 1.049 88 K CA 1.747 58.025 56.287 -0.016 0.000 0.927 88 K CB 0.331 32.822 32.500 -0.014 0.000 0.713 88 K HN 0.502 nan 8.250 nan 0.000 0.443 89 D N -0.042 120.331 120.400 -0.045 0.000 2.123 89 D HA -0.132 4.508 4.640 -0.000 0.000 0.196 89 D C 1.812 178.050 176.300 -0.103 0.000 0.992 89 D CA 1.490 55.446 54.000 -0.073 0.000 0.833 89 D CB -0.471 40.278 40.800 -0.086 0.000 0.954 89 D HN 0.298 nan 8.370 nan 0.000 0.455 90 T N 0.937 115.437 114.554 -0.091 0.000 2.746 90 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 90 T C 1.990 176.645 174.700 -0.076 0.000 1.039 90 T CA 0.924 62.969 62.100 -0.092 0.000 1.142 90 T CB -0.010 68.856 68.868 -0.002 0.000 0.866 90 T HN 0.187 nan 8.240 nan 0.000 0.444 91 R N 0.503 120.979 120.500 -0.041 0.000 2.092 91 R HA -0.041 4.298 4.340 -0.000 0.000 0.231 91 R C 2.711 178.975 176.300 -0.061 0.000 1.119 91 R CA 1.509 57.591 56.100 -0.029 0.000 0.970 91 R CB -0.659 29.637 30.300 -0.007 0.000 0.864 91 R HN 0.332 nan 8.270 nan 0.000 0.440 92 T N 1.859 116.369 114.554 -0.073 0.000 2.737 92 T HA -0.111 4.239 4.350 -0.000 0.000 0.265 92 T C 1.771 176.389 174.700 -0.136 0.000 1.038 92 T CA 0.900 62.950 62.100 -0.084 0.000 1.144 92 T CB -0.227 68.600 68.868 -0.068 0.000 0.866 92 T HN 0.061 nan 8.240 nan 0.000 0.434 93 L N 1.346 122.467 121.223 -0.170 0.000 1.971 93 L HA -0.121 4.219 4.340 -0.000 0.000 0.215 93 L C 2.251 178.870 176.870 -0.418 0.000 1.072 93 L CA 1.918 56.605 54.840 -0.255 0.000 0.758 93 L CB -0.483 41.412 42.059 -0.273 0.000 0.889 93 L HN 0.099 nan 8.230 nan 0.000 0.433 94 K N -0.980 119.177 120.400 -0.405 0.000 2.063 94 K HA -0.173 4.146 4.320 -0.000 0.000 0.208 94 K C 2.189 178.586 176.600 -0.339 0.000 1.048 94 K CA 1.795 57.791 56.287 -0.484 0.000 0.928 94 K CB -0.216 32.225 32.500 -0.099 0.000 0.713 94 K HN 0.310 nan 8.250 nan 0.000 0.442 95 R N 0.526 120.928 120.500 -0.163 0.000 2.092 95 R HA -0.015 4.324 4.340 -0.000 0.000 0.231 95 R C 2.289 178.509 176.300 -0.133 0.000 1.119 95 R CA 0.960 57.009 56.100 -0.085 0.000 0.970 95 R CB -0.260 30.013 30.300 -0.045 0.000 0.864 95 R HN 0.142 nan 8.270 nan 0.000 0.440 96 L N 0.287 121.399 121.223 -0.185 0.000 2.093 96 L HA -0.162 4.177 4.340 -0.000 0.000 0.208 96 L C 2.221 178.951 176.870 -0.233 0.000 1.085 96 L CA 1.189 55.921 54.840 -0.180 0.000 0.755 96 L CB -0.267 41.688 42.059 -0.174 0.000 0.904 96 L HN 0.201 nan 8.230 nan 0.000 0.435 97 I N -1.213 119.128 120.570 -0.381 0.000 2.188 97 I HA -0.227 3.943 4.170 -0.000 0.000 0.237 97 I C 2.169 178.139 176.117 -0.244 0.000 1.073 97 I CA 1.142 62.185 61.300 -0.428 0.000 1.359 97 I CB -0.285 37.240 38.000 -0.792 0.000 1.083 97 I HN 0.051 nan 8.210 nan 0.000 0.412 98 F N 1.203 121.160 119.950 0.012 0.000 2.451 98 F HA -0.008 4.519 4.527 -0.000 0.000 0.299 98 F C 2.448 178.240 175.800 -0.013 0.000 1.101 98 F CA 0.572 58.601 58.000 0.049 0.000 1.436 98 F CB -1.266 37.770 39.000 0.060 0.000 1.074 98 F HN 0.011 nan 8.300 nan 0.000 0.553 99 A N -0.557 122.314 122.820 0.084 0.000 2.167 99 A HA -0.025 4.295 4.320 -0.000 0.000 0.214 99 A C 1.615 179.199 177.584 -0.000 0.000 1.151 99 A CA 0.929 52.987 52.037 0.035 0.000 0.735 99 A CB -0.448 18.553 19.000 0.001 0.000 0.802 99 A HN 0.301 nan 8.150 nan 0.000 0.467 100 N N -0.399 118.292 118.700 -0.015 0.000 2.238 100 N HA 0.293 5.033 4.740 -0.000 0.000 0.235 100 N C -0.161 175.320 175.510 -0.049 0.000 1.209 100 N CA 0.409 53.433 53.050 -0.042 0.000 0.879 100 N CB 0.903 39.349 38.487 -0.069 0.000 1.136 100 N HN 0.377 nan 8.380 nan 0.000 0.517 101 A N 0.753 123.558 122.820 -0.026 0.000 2.303 101 A HA 0.709 5.029 4.320 -0.000 0.000 0.317 101 A C -0.212 177.255 177.584 -0.194 0.000 1.149 101 A CA -0.226 51.747 52.037 -0.106 0.000 0.822 101 A CB 0.648 19.631 19.000 -0.027 0.000 1.131 101 A HN 0.252 nan 8.150 nan 0.000 0.493 102 N N -0.715 117.812 118.700 -0.288 0.000 2.591 102 N HA 0.561 5.301 4.740 -0.000 0.000 0.263 102 N C -1.628 173.686 175.510 -0.328 0.000 1.308 102 N CA -0.485 52.415 53.050 -0.249 0.000 0.837 102 N CB 1.157 39.579 38.487 -0.109 0.000 1.548 102 N HN 0.471 nan 8.380 nan 0.000 0.493 103 F N 0.850 120.726 119.950 -0.123 0.000 2.385 103 F HA 0.596 5.122 4.527 -0.000 0.000 0.336 103 F C -0.022 175.723 175.800 -0.091 0.000 1.100 103 F CA -0.442 57.491 58.000 -0.113 0.000 1.116 103 F CB 1.145 40.093 39.000 -0.087 0.000 1.166 103 F HN -0.000 nan 8.300 nan 0.000 0.511 104 V N 3.004 122.985 119.914 0.112 0.000 2.668 104 V HA 0.250 4.370 4.120 -0.000 0.000 0.304 104 V C -0.815 175.289 176.094 0.017 0.000 1.071 104 V CA -1.161 61.155 62.300 0.027 0.000 0.894 104 V CB 1.915 33.717 31.823 -0.035 0.000 1.008 104 V HN 0.544 nan 8.190 nan 0.000 0.425 105 D N 2.584 122.986 120.400 0.003 0.000 2.304 105 D HA 0.318 4.957 4.640 -0.000 0.000 0.250 105 D C -0.207 176.078 176.300 -0.026 0.000 1.107 105 D CA -0.007 53.988 54.000 -0.009 0.000 0.885 105 D CB 2.394 43.185 40.800 -0.015 0.000 1.192 105 D HN 0.268 nan 8.370 nan 0.000 0.436 106 V N 3.629 123.528 119.914 -0.026 0.000 2.408 106 V HA 0.024 4.144 4.120 -0.000 0.000 0.267 106 V C 0.546 176.628 176.094 -0.019 0.000 1.047 106 V CA -0.762 61.517 62.300 -0.035 0.000 0.937 106 V CB 0.929 32.735 31.823 -0.028 0.000 0.999 106 V HN 0.525 nan 8.190 nan 0.000 0.472 107 D N 3.352 123.739 120.400 -0.022 0.000 2.369 107 D HA -0.011 4.629 4.640 -0.000 0.000 0.241 107 D C 1.550 177.844 176.300 -0.010 0.000 1.271 107 D CA 0.330 54.321 54.000 -0.015 0.000 0.942 107 D CB 0.425 41.215 40.800 -0.016 0.000 1.129 107 D HN 0.557 nan 8.370 nan 0.000 0.476 108 T N -2.855 111.695 114.554 -0.008 0.000 2.778 108 T HA -0.190 4.160 4.350 -0.000 0.000 0.269 108 T C 1.687 176.385 174.700 -0.003 0.000 1.050 108 T CA 1.398 63.495 62.100 -0.005 0.000 1.137 108 T CB -0.700 68.165 68.868 -0.005 0.000 0.860 108 T HN 0.581 nan 8.240 nan 0.000 0.468 109 A N 0.623 123.440 122.820 -0.006 0.000 2.278 109 A HA 0.605 4.925 4.320 -0.000 0.000 0.212 109 A C 2.001 179.581 177.584 -0.006 0.000 1.213 109 A CA 0.515 52.549 52.037 -0.005 0.000 0.840 109 A CB -1.110 17.887 19.000 -0.006 0.000 0.866 109 A HN 1.374 nan 8.150 nan 0.000 0.489 110 G N -0.540 108.256 108.800 -0.007 0.000 2.148 110 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.254 110 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.254 110 G C 0.295 175.179 174.900 -0.027 0.000 0.981 110 G CA 0.449 45.544 45.100 -0.009 0.000 0.670 110 G HN 0.665 nan 8.290 nan 0.000 0.528 111 R N -0.880 119.603 120.500 -0.028 0.000 2.500 111 R HA 0.663 5.003 4.340 -0.000 0.000 0.275 111 R C -0.115 176.154 176.300 -0.052 0.000 1.051 111 R CA -0.463 55.614 56.100 -0.037 0.000 1.088 111 R CB 1.674 31.958 30.300 -0.026 0.000 1.063 111 R HN 0.125 nan 8.270 nan 0.000 0.511 112 V N 3.136 123.012 119.914 -0.063 0.000 2.577 112 V HA 0.263 4.383 4.120 -0.000 0.000 0.303 112 V C -0.622 175.437 176.094 -0.059 0.000 1.042 112 V CA -0.810 61.445 62.300 -0.076 0.000 0.872 112 V CB 1.876 33.628 31.823 -0.118 0.000 0.998 112 V HN 0.567 nan 8.190 nan 0.000 0.423 113 L N 5.985 127.178 121.223 -0.049 0.000 2.278 113 L HA 0.542 4.882 4.340 -0.000 0.000 0.287 113 L C -0.490 176.352 176.870 -0.046 0.000 1.072 113 L CA -0.265 54.551 54.840 -0.040 0.000 0.819 113 L CB 0.621 42.662 42.059 -0.030 0.000 1.176 113 L HN 0.564 nan 8.230 nan 0.000 0.435 114 I N 7.419 127.962 120.570 -0.046 0.000 2.352 114 I HA 0.250 4.420 4.170 -0.000 0.000 0.290 114 I C -1.907 174.184 176.117 -0.043 0.000 1.036 114 I CA -1.959 59.310 61.300 -0.051 0.000 1.336 114 I CB 1.007 38.976 38.000 -0.051 0.000 1.407 114 I HN 0.436 nan 8.210 nan 0.000 0.497 115 P HA 0.008 nan 4.420 nan 0.000 0.266 115 P C 0.303 177.580 177.300 -0.037 0.000 1.193 115 P CA -0.010 63.066 63.100 -0.040 0.000 0.770 115 P CB 0.469 32.141 31.700 -0.046 0.000 0.836 116 N N 2.660 121.342 118.700 -0.030 0.000 2.036 116 N HA -0.215 4.525 4.740 -0.000 0.000 0.195 116 N C 1.371 176.862 175.510 -0.031 0.000 1.037 116 N CA 2.160 55.194 53.050 -0.027 0.000 0.855 116 N CB -1.026 37.448 38.487 -0.021 0.000 1.033 116 N HN 0.624 nan 8.380 nan 0.000 0.423 117 N N 0.859 119.539 118.700 -0.034 0.000 2.094 117 N HA -0.161 4.579 4.740 -0.000 0.000 0.191 117 N C 1.543 177.024 175.510 -0.048 0.000 1.023 117 N CA 1.130 54.157 53.050 -0.038 0.000 0.857 117 N CB -0.457 38.006 38.487 -0.039 0.000 1.013 117 N HN 0.027 nan 8.380 nan 0.000 0.426 118 L N 0.541 121.731 121.223 -0.055 0.000 2.056 118 L HA 0.021 4.361 4.340 -0.000 0.000 0.207 118 L C 2.298 179.131 176.870 -0.062 0.000 1.078 118 L CA 0.927 55.726 54.840 -0.069 0.000 0.749 118 L CB -0.744 41.270 42.059 -0.076 0.000 0.901 118 L HN 0.318 nan 8.230 nan 0.000 0.433 119 I N 0.002 120.543 120.570 -0.048 0.000 2.194 119 I HA -0.323 3.847 4.170 -0.000 0.000 0.246 119 I C 2.163 178.260 176.117 -0.033 0.000 1.093 119 I CA 1.340 62.618 61.300 -0.037 0.000 1.355 119 I CB -1.099 36.885 38.000 -0.026 0.000 1.046 119 I HN 0.410 nan 8.210 nan 0.000 0.413 120 N N 0.979 119.659 118.700 -0.032 0.000 2.106 120 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 120 N C 1.416 176.905 175.510 -0.035 0.000 1.029 120 N CA 1.322 54.356 53.050 -0.027 0.000 0.848 120 N CB -0.391 38.082 38.487 -0.024 0.000 1.007 120 N HN 0.345 nan 8.380 nan 0.000 0.423 121 D N 1.058 121.428 120.400 -0.050 0.000 2.149 121 D HA -0.096 4.544 4.640 -0.000 0.000 0.198 121 D C 1.291 177.546 176.300 -0.076 0.000 0.990 121 D CA 1.009 54.970 54.000 -0.065 0.000 0.839 121 D CB -0.183 40.566 40.800 -0.085 0.000 0.948 121 D HN 0.272 nan 8.370 nan 0.000 0.460 122 A N -0.064 122.707 122.820 -0.082 0.000 2.345 122 A HA 0.046 4.366 4.320 -0.000 0.000 0.225 122 A C 0.331 177.894 177.584 -0.036 0.000 1.243 122 A CA -0.112 51.868 52.037 -0.095 0.000 0.875 122 A CB -0.009 18.911 19.000 -0.134 0.000 0.929 122 A HN -0.061 nan 8.150 nan 0.000 0.502 123 K N -0.954 119.436 120.400 -0.018 0.000 3.071 123 K HA -0.183 4.137 4.320 -0.000 0.000 0.262 123 K C -0.619 175.993 176.600 0.020 0.000 0.977 123 K CA 0.365 56.658 56.287 0.009 0.000 0.721 123 K CB -2.131 30.386 32.500 0.029 0.000 1.293 123 K HN 0.366 nan 8.250 nan 0.000 0.475 124 L N 0.842 122.069 121.223 0.006 0.000 2.410 124 L HA 0.086 4.426 4.340 -0.000 0.000 0.273 124 L C 1.482 178.362 176.870 0.017 0.000 1.144 124 L CA 0.829 55.677 54.840 0.015 0.000 0.863 124 L CB 0.861 42.917 42.059 -0.003 0.000 1.140 124 L HN 0.280 nan 8.230 nan 0.000 0.463 125 D N 2.078 122.495 120.400 0.027 0.000 3.106 125 D HA 0.214 4.853 4.640 -0.000 0.000 0.216 125 D C -0.350 175.964 176.300 0.024 0.000 1.540 125 D CA 0.113 54.127 54.000 0.024 0.000 1.389 125 D CB 0.646 41.463 40.800 0.029 0.000 1.080 125 D HN 0.321 nan 8.370 nan 0.000 0.270 126 K N 0.259 120.678 120.400 0.032 0.000 2.543 126 K HA 0.342 4.662 4.320 -0.000 0.000 0.255 126 K C -1.653 174.972 176.600 0.042 0.000 0.934 126 K CA -0.398 55.907 56.287 0.031 0.000 0.810 126 K CB 1.402 33.918 32.500 0.026 0.000 1.315 126 K HN 0.228 nan 8.250 nan 0.000 0.433 127 E N 3.385 123.611 120.200 0.043 0.000 7.248 127 E HA -0.118 4.232 4.350 -0.000 0.000 0.196 127 E C -0.914 175.727 176.600 0.069 0.000 0.968 127 E CA 0.193 56.625 56.400 0.054 0.000 1.630 127 E CB -0.236 29.498 29.700 0.056 0.000 0.910 127 E HN 0.377 nan 8.360 nan 0.000 0.277 128 I N 2.300 122.910 120.570 0.066 0.000 2.750 128 I HA 0.527 4.696 4.170 -0.000 0.000 0.308 128 I C 0.523 176.687 176.117 0.078 0.000 1.016 128 I CA -0.883 60.464 61.300 0.078 0.000 1.098 128 I CB 1.933 39.966 38.000 0.055 0.000 1.279 128 I HN 0.181 nan 8.210 nan 0.000 0.454 129 V N 5.616 125.578 119.914 0.080 0.000 2.483 129 V HA 0.429 4.549 4.120 -0.000 0.000 0.297 129 V C -0.191 175.911 176.094 0.014 0.000 1.027 129 V CA -0.574 61.728 62.300 0.003 0.000 0.855 129 V CB 2.194 33.924 31.823 -0.155 0.000 0.995 129 V HN 0.399 nan 8.190 nan 0.000 0.424 130 L N 6.596 127.862 121.223 0.071 0.000 2.272 130 L HA 0.654 4.994 4.340 -0.000 0.000 0.289 130 L C -0.362 176.588 176.870 0.133 0.000 1.032 130 L CA -0.483 54.424 54.840 0.111 0.000 0.810 130 L CB 1.467 43.592 42.059 0.111 0.000 1.205 130 L HN 0.648 nan 8.230 nan 0.000 0.422 131 I N -0.073 120.531 120.570 0.056 0.000 2.433 131 I HA 0.691 4.860 4.170 -0.000 0.000 0.292 131 I C 0.374 176.524 176.117 0.054 0.000 1.001 131 I CA -0.650 60.668 61.300 0.029 0.000 1.119 131 I CB 1.810 39.747 38.000 -0.105 0.000 1.289 131 I HN 0.517 nan 8.210 nan 0.000 0.438 132 G N 4.718 113.563 108.800 0.076 0.000 2.370 132 G HA2 0.313 4.273 3.960 -0.000 0.000 0.272 132 G HA3 0.313 4.273 3.960 -0.000 0.000 0.272 132 G C -0.007 174.860 174.900 -0.055 0.000 1.208 132 G CA -0.303 44.790 45.100 -0.012 0.000 0.856 132 G HN 0.720 nan 8.290 nan 0.000 0.500 133 Q N 2.319 122.014 119.800 -0.176 0.000 2.182 133 Q HA 0.177 4.517 4.340 -0.000 0.000 0.270 133 Q C 0.661 176.674 176.000 0.022 0.000 0.861 133 Q CA -0.860 54.843 55.803 -0.167 0.000 1.098 133 Q CB -0.129 28.261 28.738 -0.581 0.000 1.188 133 Q HN 0.775 nan 8.270 nan 0.000 0.464 134 F N 0.587 120.452 119.950 -0.142 0.000 2.555 134 F HA -0.518 4.009 4.527 -0.000 0.000 0.706 134 F C 1.266 177.024 175.800 -0.071 0.000 0.486 134 F CA 2.481 60.432 58.000 -0.082 0.000 0.722 134 F CB -0.613 38.394 39.000 0.012 0.000 1.605 134 F HN 0.253 nan 8.300 nan 0.000 0.268 135 D N -0.497 120.144 120.400 0.401 0.000 2.117 135 D HA -0.041 4.598 4.640 -0.000 0.000 0.198 135 D C 0.792 177.294 176.300 0.336 0.000 0.982 135 D CA 1.979 56.226 54.000 0.413 0.000 0.828 135 D CB -0.205 40.873 40.800 0.463 0.000 0.967 135 D HN 0.702 nan 8.370 nan 0.000 0.464 136 H N -1.954 117.173 119.070 0.094 0.000 2.960 136 H HA 0.545 5.101 4.556 -0.001 0.000 0.303 136 H C -1.068 174.298 175.328 0.065 0.000 1.412 136 H CA -1.003 55.107 56.048 0.104 0.000 1.227 136 H CB 1.206 31.020 29.762 0.087 0.000 1.912 136 H HN -0.014 nan 8.280 nan 0.000 0.583 137 L N 0.223 121.522 121.223 0.126 0.000 2.381 137 L HA 0.489 4.829 4.340 -0.000 0.000 0.268 137 L C -1.045 175.887 176.870 0.104 0.000 0.997 137 L CA -0.588 54.279 54.840 0.045 0.000 0.818 137 L CB 2.361 44.519 42.059 0.165 0.000 1.310 137 L HN 0.697 nan 8.230 nan 0.000 0.416 138 E N 5.031 125.284 120.200 0.088 0.000 2.195 138 E HA 0.473 4.823 4.350 -0.000 0.000 0.271 138 E C -1.175 175.502 176.600 0.128 0.000 0.923 138 E CA -0.714 55.765 56.400 0.131 0.000 0.790 138 E CB 2.896 32.754 29.700 0.263 0.000 1.155 138 E HN 0.512 nan 8.360 nan 0.000 0.402 139 I N 2.519 123.090 120.570 0.002 0.000 2.339 139 I HA 0.334 4.504 4.170 -0.000 0.000 0.290 139 I C -0.881 175.220 176.117 -0.028 0.000 0.994 139 I CA -0.553 60.757 61.300 0.017 0.000 1.191 139 I CB 0.606 38.583 38.000 -0.039 0.000 1.343 139 I HN 0.359 nan 8.210 nan 0.000 0.458 140 W N 3.879 125.133 121.300 -0.078 0.000 2.799 140 W HA 0.328 4.988 4.660 -0.001 0.000 0.349 140 W C -0.247 176.272 176.519 0.001 0.000 1.100 140 W CA -0.548 56.774 57.345 -0.038 0.000 1.174 140 W CB 1.039 30.461 29.460 -0.062 0.000 1.427 140 W HN 0.357 nan 8.180 nan 0.000 0.547 141 D N 1.616 122.208 120.400 0.321 0.000 2.351 141 D HA 0.068 4.707 4.640 -0.000 0.000 0.251 141 D C 1.272 177.739 176.300 0.278 0.000 1.137 141 D CA 0.121 54.251 54.000 0.217 0.000 0.879 141 D CB 1.274 42.176 40.800 0.170 0.000 1.181 141 D HN 0.409 nan 8.370 nan 0.000 0.448 142 K N 3.052 123.570 120.400 0.196 0.000 2.059 142 K HA -0.306 4.014 4.320 -0.000 0.000 0.212 142 K C 1.598 178.317 176.600 0.198 0.000 1.050 142 K CA 1.521 57.922 56.287 0.190 0.000 0.927 142 K CB 0.025 32.600 32.500 0.125 0.000 0.714 142 K HN 0.274 nan 8.250 nan 0.000 0.447 143 K N 0.841 121.336 120.400 0.159 0.000 1.991 143 K HA -0.145 4.175 4.320 -0.000 0.000 0.212 143 K C 1.968 178.669 176.600 0.170 0.000 1.049 143 K CA 1.497 57.863 56.287 0.132 0.000 0.932 143 K CB -0.632 31.930 32.500 0.105 0.000 0.717 143 K HN 0.091 nan 8.250 nan 0.000 0.441 144 L N 0.256 121.620 121.223 0.234 0.000 2.081 144 L HA -0.183 4.156 4.340 -0.000 0.000 0.212 144 L C 2.336 179.435 176.870 0.381 0.000 1.080 144 L CA 1.775 56.806 54.840 0.318 0.000 0.754 144 L CB -1.045 41.242 42.059 0.381 0.000 0.893 144 L HN 0.330 nan 8.230 nan 0.000 0.433 145 Y N 0.682 121.102 120.300 0.201 0.000 2.163 145 Y HA -0.215 4.335 4.550 -0.000 0.000 0.288 145 Y C 2.448 178.279 175.900 -0.116 0.000 1.136 145 Y CA 1.794 59.775 58.100 -0.199 0.000 1.147 145 Y CB -0.202 38.057 38.460 -0.335 0.000 0.987 145 Y HN 0.337 nan 8.280 nan 0.000 0.509 146 E N -0.376 119.769 120.200 -0.090 0.000 2.110 146 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 146 E C 1.684 178.204 176.600 -0.134 0.000 0.988 146 E CA 1.200 57.495 56.400 -0.175 0.000 0.804 146 E CB -0.156 29.521 29.700 -0.037 0.000 0.745 146 E HN 0.532 nan 8.360 nan 0.000 0.458 147 D N 0.328 120.716 120.400 -0.020 0.000 2.117 147 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 147 D C 1.742 178.038 176.300 -0.006 0.000 0.987 147 D CA 0.903 54.908 54.000 0.009 0.000 0.829 147 D CB -0.363 40.485 40.800 0.080 0.000 0.961 147 D HN 0.208 nan 8.370 nan 0.000 0.460 148 Y N 1.120 121.351 120.300 -0.115 0.000 2.145 148 Y HA -0.205 4.345 4.550 -0.000 0.000 0.286 148 Y C 2.069 177.835 175.900 -0.224 0.000 1.145 148 Y CA 1.147 59.174 58.100 -0.122 0.000 1.148 148 Y CB -0.337 38.024 38.460 -0.166 0.000 0.981 148 Y HN -0.131 nan 8.280 nan 0.000 0.507 149 L N 0.267 121.264 121.223 -0.375 0.000 2.056 149 L HA -0.105 4.234 4.340 -0.000 0.000 0.207 149 L C 2.701 179.394 176.870 -0.296 0.000 1.078 149 L CA 1.863 56.451 54.840 -0.420 0.000 0.749 149 L CB -1.588 40.184 42.059 -0.478 0.000 0.901 149 L HN 0.359 nan 8.230 nan 0.000 0.433 150 A N -0.584 122.106 122.820 -0.217 0.000 1.883 150 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 150 A C 1.719 179.215 177.584 -0.147 0.000 1.186 150 A CA 1.595 53.544 52.037 -0.146 0.000 0.624 150 A CB -0.579 18.364 19.000 -0.095 0.000 0.822 150 A HN 0.508 nan 8.150 nan 0.000 0.444 151 N N -0.410 118.192 118.700 -0.163 0.000 2.295 151 N HA 0.244 4.984 4.740 -0.000 0.000 0.273 151 N C 0.297 175.664 175.510 -0.239 0.000 1.318 151 N CA 1.000 53.958 53.050 -0.153 0.000 0.935 151 N CB -0.481 37.936 38.487 -0.117 0.000 1.061 151 N HN 0.532 nan 8.380 nan 0.000 0.462 152 S N -0.426 115.116 115.700 -0.264 0.000 3.030 152 S HA -0.165 4.305 4.470 -0.000 0.000 0.855 152 S C -0.353 174.130 174.600 -0.194 0.000 0.973 152 S CA 0.070 58.080 58.200 -0.316 0.000 1.342 152 S CB -1.049 61.803 63.200 -0.581 0.000 0.961 152 S HN 0.404 nan 8.310 nan 0.000 0.275 153 E N 2.907 123.027 120.200 -0.134 0.000 2.416 153 E HA 0.397 4.747 4.350 -0.000 0.000 0.254 153 E C 1.046 177.596 176.600 -0.083 0.000 1.241 153 E CA 0.090 56.437 56.400 -0.089 0.000 0.969 153 E CB 0.379 30.044 29.700 -0.058 0.000 0.999 153 E HN 0.912 nan 8.360 nan 0.000 0.481 154 S N 0.199 115.863 115.700 -0.060 0.000 2.596 154 S HA -0.029 4.440 4.470 -0.000 0.000 0.260 154 S C 0.921 175.499 174.600 -0.037 0.000 1.336 154 S CA -0.622 57.549 58.200 -0.050 0.000 0.993 154 S CB 0.612 63.789 63.200 -0.039 0.000 0.923 154 S HN 0.505 nan 8.310 nan 0.000 0.567 155 L N 0.893 122.099 121.223 -0.030 0.000 2.027 155 L HA 0.034 4.373 4.340 -0.000 0.000 0.206 155 L C 2.321 179.184 176.870 -0.013 0.000 1.074 155 L CA 1.975 56.805 54.840 -0.017 0.000 0.745 155 L CB -1.348 40.703 42.059 -0.013 0.000 0.898 155 L HN 0.815 nan 8.230 nan 0.000 0.433 156 E N -0.885 119.306 120.200 -0.015 0.000 2.077 156 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 156 E C 2.067 178.659 176.600 -0.012 0.000 0.989 156 E CA 1.772 58.164 56.400 -0.013 0.000 0.800 156 E CB -0.721 28.970 29.700 -0.014 0.000 0.746 156 E HN 0.470 nan 8.360 nan 0.000 0.452 157 T N 0.385 114.929 114.554 -0.016 0.000 2.643 157 T HA -0.137 4.213 4.350 -0.000 0.000 0.264 157 T C 2.048 176.741 174.700 -0.012 0.000 1.045 157 T CA 1.518 63.609 62.100 -0.016 0.000 1.155 157 T CB -0.503 68.352 68.868 -0.022 0.000 0.863 157 T HN -0.036 nan 8.240 nan 0.000 0.420 158 V N 1.914 121.821 119.914 -0.012 0.000 2.287 158 V HA -0.214 3.905 4.120 -0.000 0.000 0.248 158 V C 2.922 179.017 176.094 0.002 0.000 1.053 158 V CA 1.832 64.129 62.300 -0.003 0.000 1.027 158 V CB -1.331 30.492 31.823 0.001 0.000 0.646 158 V HN 0.560 nan 8.190 nan 0.000 0.447 159 A N -0.178 122.642 122.820 0.001 0.000 1.908 159 A HA -0.284 4.035 4.320 -0.000 0.000 0.218 159 A C 2.175 179.759 177.584 -0.000 0.000 1.181 159 A CA 2.101 54.139 52.037 0.002 0.000 0.627 159 A CB -0.601 18.399 19.000 -0.000 0.000 0.818 159 A HN 0.545 nan 8.150 nan 0.000 0.445 160 E N 0.137 120.335 120.200 -0.003 0.000 2.209 160 E HA -0.153 4.196 4.350 -0.000 0.000 0.196 160 E C 2.011 178.610 176.600 -0.002 0.000 0.993 160 E CA 1.226 57.624 56.400 -0.004 0.000 0.819 160 E CB -0.196 29.501 29.700 -0.006 0.000 0.745 160 E HN 0.623 nan 8.360 nan 0.000 0.477 161 R N -0.606 119.893 120.500 -0.001 0.000 2.275 161 R HA 0.073 4.412 4.340 -0.000 0.000 0.199 161 R C 0.574 176.876 176.300 0.003 0.000 0.989 161 R CA 0.032 56.132 56.100 0.001 0.000 1.016 161 R CB -0.032 30.268 30.300 0.001 0.000 0.918 161 R HN 0.223 nan 8.270 nan 0.000 0.473 162 M N 0.000 119.602 119.600 0.004 0.000 2.572 162 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 162 M CA 0.000 55.303 55.300 0.005 0.000 0.988 162 M CB 0.000 32.603 32.600 0.006 0.000 1.302 162 M HN 0.000 nan 8.290 nan 0.000 0.411