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 1h2i_1_K DATA FIRST_RESID 24 DATA SEQUENCE LCFGQCQYTA EEYQAIQKAL RQRLGPEYIS SRMAGGGQKV CYIEGHRVIN DATA SEQUENCE LANEMFGYNG WAHSITQQNV DFVDLNNGKF YVGVCAFVRV QLKDGSYHED DATA SEQUENCE VGYGVSEGLK SKALSLEKAR KEAVTDGLKR ALRSFGNALG NCILDKDYLR DATA SEQUENCE SLNKLPRQLP LEVDLTKAKR QDLEPSVEEA RYNSCR 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 24 L HA 0.000 nan 4.340 nan 0.000 0.249 24 L C 0.000 176.848 176.870 -0.037 0.000 1.165 24 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 24 L CB 0.000 42.038 42.059 -0.035 0.000 0.961 25 C N -1.863 117.426 119.300 -0.018 0.000 2.644 25 C HA 0.491 4.951 4.460 -0.000 0.000 0.330 25 C C 1.157 176.153 174.990 0.009 0.000 1.606 25 C CA -0.931 58.096 59.018 0.015 0.000 2.115 25 C CB -0.208 27.554 27.740 0.037 0.000 1.990 25 C HN 0.387 nan 8.230 nan 0.000 0.581 26 F N 1.416 121.330 119.950 -0.059 0.000 2.607 26 F HA 0.432 4.959 4.527 -0.000 0.000 0.374 26 F C 1.487 177.257 175.800 -0.051 0.000 1.104 26 F CA 2.059 60.019 58.000 -0.066 0.000 1.296 26 F CB 0.117 39.077 39.000 -0.067 0.000 1.085 26 F HN 1.260 nan 8.300 nan 0.000 0.584 27 G N 4.001 112.406 108.800 -0.659 0.000 2.195 27 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.246 27 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.246 27 G C 0.642 175.424 174.900 -0.196 0.000 0.984 27 G CA 0.448 45.352 45.100 -0.326 0.000 0.633 27 G HN 0.642 nan 8.290 nan 0.000 0.525 28 Q N -0.750 118.936 119.800 -0.190 0.000 2.149 28 Q HA 0.353 4.693 4.340 -0.000 0.000 0.221 28 Q C 0.863 176.775 176.000 -0.148 0.000 0.807 28 Q CA -0.151 55.576 55.803 -0.126 0.000 1.000 28 Q CB 1.025 29.719 28.738 -0.074 0.000 1.157 28 Q HN 0.529 nan 8.270 nan 0.000 0.487 29 C N 1.221 120.384 119.300 -0.227 0.000 2.480 29 C HA 0.325 4.785 4.460 -0.000 0.000 0.358 29 C C 0.275 175.127 174.990 -0.229 0.000 1.309 29 C CA -0.199 58.677 59.018 -0.236 0.000 2.465 29 C CB 0.801 28.340 27.740 -0.335 0.000 2.379 29 C HN 0.394 nan 8.230 nan 0.000 0.642 30 Q N 0.145 119.828 119.800 -0.195 0.000 2.323 30 Q HA 0.384 4.724 4.340 -0.000 0.000 0.271 30 Q C -1.736 174.194 176.000 -0.117 0.000 1.048 30 Q CA -0.431 55.302 55.803 -0.117 0.000 0.792 30 Q CB 1.151 29.859 28.738 -0.050 0.000 1.280 30 Q HN 0.742 nan 8.270 nan 0.000 0.441 31 Y N 1.321 121.629 120.300 0.013 0.000 2.497 31 Y HA 0.029 4.579 4.550 -0.000 0.000 0.334 31 Y C 1.156 177.090 175.900 0.057 0.000 1.199 31 Y CA 0.554 58.688 58.100 0.056 0.000 1.425 31 Y CB 0.892 39.429 38.460 0.130 0.000 1.291 31 Y HN 0.530 nan 8.280 nan 0.000 0.562 32 T N -0.700 113.986 114.554 0.221 0.000 2.899 32 T HA 0.362 4.712 4.350 -0.000 0.000 0.295 32 T C 1.242 176.060 174.700 0.197 0.000 1.033 32 T CA -0.404 61.785 62.100 0.148 0.000 1.084 32 T CB 1.449 70.382 68.868 0.107 0.000 0.979 32 T HN 0.795 nan 8.240 nan 0.000 0.532 33 A N 0.761 123.668 122.820 0.145 0.000 1.948 33 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 33 A C 2.304 179.997 177.584 0.182 0.000 1.177 33 A CA 1.930 54.072 52.037 0.176 0.000 0.636 33 A CB -1.047 18.018 19.000 0.109 0.000 0.815 33 A HN 1.029 nan 8.150 nan 0.000 0.449 34 E N -0.698 119.574 120.200 0.121 0.000 2.051 34 E HA -0.235 4.115 4.350 -0.000 0.000 0.192 34 E C 2.092 178.735 176.600 0.071 0.000 0.991 34 E CA 1.355 57.804 56.400 0.081 0.000 0.799 34 E CB -0.129 29.607 29.700 0.060 0.000 0.748 34 E HN 0.785 nan 8.360 nan 0.000 0.449 35 E N -0.587 119.684 120.200 0.118 0.000 2.072 35 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 35 E C 2.021 178.638 176.600 0.028 0.000 0.985 35 E CA 0.927 57.395 56.400 0.114 0.000 0.801 35 E CB -0.250 29.600 29.700 0.249 0.000 0.750 35 E HN 0.321 nan 8.360 nan 0.000 0.452 36 Y N 1.588 121.901 120.300 0.020 0.000 2.097 36 Y HA -0.297 4.253 4.550 -0.000 0.000 0.282 36 Y C 2.298 178.147 175.900 -0.084 0.000 1.152 36 Y CA 2.398 60.438 58.100 -0.099 0.000 1.136 36 Y CB -0.526 37.923 38.460 -0.019 0.000 0.975 36 Y HN 0.060 nan 8.280 nan 0.000 0.498 37 Q N 0.076 119.653 119.800 -0.372 0.000 2.084 37 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 37 Q C 2.350 178.159 176.000 -0.318 0.000 0.978 37 Q CA 1.542 57.107 55.803 -0.396 0.000 0.844 37 Q CB -0.367 28.335 28.738 -0.061 0.000 0.898 37 Q HN 0.641 nan 8.270 nan 0.000 0.426 38 A N 0.623 123.320 122.820 -0.205 0.000 1.933 38 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 38 A C 1.948 179.405 177.584 -0.212 0.000 1.175 38 A CA 1.145 53.086 52.037 -0.160 0.000 0.628 38 A CB -0.502 18.441 19.000 -0.095 0.000 0.814 38 A HN 0.446 nan 8.150 nan 0.000 0.444 39 I N -1.196 119.208 120.570 -0.276 0.000 2.286 39 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 39 I C 2.762 178.695 176.117 -0.306 0.000 1.104 39 I CA 0.923 62.045 61.300 -0.296 0.000 1.397 39 I CB -0.318 37.495 38.000 -0.310 0.000 1.072 39 I HN 0.294 nan 8.210 nan 0.000 0.417 40 Q N 1.396 120.933 119.800 -0.439 0.000 2.077 40 Q HA -0.254 4.086 4.340 -0.000 0.000 0.206 40 Q C 2.165 178.033 176.000 -0.219 0.000 0.989 40 Q CA 1.898 57.486 55.803 -0.358 0.000 0.853 40 Q CB -0.177 28.239 28.738 -0.536 0.000 0.907 40 Q HN 0.484 nan 8.270 nan 0.000 0.418 41 K N -0.341 119.929 120.400 -0.216 0.000 2.002 41 K HA -0.078 4.242 4.320 -0.000 0.000 0.209 41 K C 2.084 178.603 176.600 -0.134 0.000 1.048 41 K CA 1.216 57.416 56.287 -0.145 0.000 0.930 41 K CB -0.266 32.159 32.500 -0.124 0.000 0.714 41 K HN 0.175 nan 8.250 nan 0.000 0.438 42 A N 1.474 124.201 122.820 -0.155 0.000 1.940 42 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 42 A C 2.103 179.590 177.584 -0.162 0.000 1.176 42 A CA 1.356 53.300 52.037 -0.154 0.000 0.631 42 A CB -0.745 18.149 19.000 -0.178 0.000 0.814 42 A HN 0.197 nan 8.150 nan 0.000 0.446 43 L N -1.139 119.982 121.223 -0.170 0.000 2.191 43 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 43 L C 2.760 179.562 176.870 -0.114 0.000 1.103 43 L CA 1.066 55.820 54.840 -0.143 0.000 0.769 43 L CB -0.415 41.588 42.059 -0.093 0.000 0.908 43 L HN 0.390 nan 8.230 nan 0.000 0.438 44 R N -0.135 120.303 120.500 -0.104 0.000 2.115 44 R HA -0.072 4.268 4.340 -0.000 0.000 0.230 44 R C 0.607 176.851 176.300 -0.093 0.000 1.111 44 R CA 0.358 56.406 56.100 -0.087 0.000 0.976 44 R CB -0.204 30.054 30.300 -0.071 0.000 0.870 44 R HN 0.498 nan 8.270 nan 0.000 0.445 45 Q N 1.461 121.201 119.800 -0.099 0.000 2.333 45 Q HA -0.014 4.326 4.340 -0.000 0.000 0.299 45 Q C -0.161 175.770 176.000 -0.116 0.000 1.067 45 Q CA 0.534 56.283 55.803 -0.090 0.000 0.943 45 Q CB 0.473 29.157 28.738 -0.089 0.000 1.233 45 Q HN 0.084 nan 8.270 nan 0.000 0.401 46 R N 1.865 122.316 120.500 -0.082 0.000 2.532 46 R HA 0.465 4.805 4.340 -0.000 0.000 0.272 46 R C -0.116 176.155 176.300 -0.048 0.000 1.032 46 R CA -0.605 55.425 56.100 -0.116 0.000 1.089 46 R CB 0.473 30.774 30.300 0.002 0.000 1.098 46 R HN 0.541 nan 8.270 nan 0.000 0.526 47 L N -0.516 120.677 121.223 -0.051 0.000 2.334 47 L HA 0.563 4.903 4.340 -0.000 0.000 0.275 47 L C 0.880 177.897 176.870 0.245 0.000 1.036 47 L CA -1.022 53.827 54.840 0.015 0.000 0.807 47 L CB 0.879 42.762 42.059 -0.293 0.000 1.231 47 L HN 0.591 nan 8.230 nan 0.000 0.438 48 G N 1.176 110.141 108.800 0.275 0.000 2.683 48 G HA2 0.253 4.213 3.960 -0.000 0.000 0.260 48 G HA3 0.253 4.213 3.960 -0.000 0.000 0.260 48 G C -1.807 173.206 174.900 0.189 0.000 1.238 48 G CA -0.888 44.335 45.100 0.205 0.000 0.934 48 G HN 0.590 nan 8.290 nan 0.000 0.534 49 P HA -0.065 nan 4.420 nan 0.000 0.222 49 P C 1.619 178.912 177.300 -0.012 0.000 1.147 49 P CA 1.106 64.214 63.100 0.014 0.000 0.790 49 P CB 0.185 31.871 31.700 -0.024 0.000 0.780 50 E N -1.403 118.765 120.200 -0.053 0.000 2.472 50 E HA -0.173 4.177 4.350 -0.000 0.000 0.200 50 E C 1.008 177.418 176.600 -0.316 0.000 1.046 50 E CA 1.176 57.461 56.400 -0.193 0.000 0.871 50 E CB -0.961 28.580 29.700 -0.264 0.000 0.806 50 E HN 0.419 nan 8.360 nan 0.000 0.533 51 Y N 0.641 120.917 120.300 -0.040 0.000 2.522 51 Y HA 0.160 4.710 4.550 -0.000 0.000 0.277 51 Y C 1.201 177.043 175.900 -0.097 0.000 1.104 51 Y CA -0.380 57.682 58.100 -0.063 0.000 1.260 51 Y CB 0.523 38.957 38.460 -0.044 0.000 1.151 51 Y HN -0.089 nan 8.280 nan 0.000 0.539 52 I N 1.478 122.092 120.570 0.073 0.000 2.441 52 I HA 0.161 4.331 4.170 -0.000 0.000 0.287 52 I C 0.444 176.471 176.117 -0.150 0.000 1.049 52 I CA -0.266 61.014 61.300 -0.034 0.000 1.381 52 I CB 0.293 38.305 38.000 0.020 0.000 1.409 52 I HN 0.026 nan 8.210 nan 0.000 0.523 53 S N 4.168 119.666 115.700 -0.337 0.000 2.709 53 S HA 0.912 5.382 4.470 -0.000 0.000 0.302 53 S C -0.361 173.982 174.600 -0.429 0.000 1.127 53 S CA -0.702 57.263 58.200 -0.393 0.000 0.905 53 S CB 2.261 65.175 63.200 -0.476 0.000 1.151 53 S HN 0.711 nan 8.310 nan 0.000 0.510 54 S N -0.376 115.219 115.700 -0.176 0.000 2.607 54 S HA 0.880 5.350 4.470 -0.000 0.000 0.273 54 S C -0.981 173.754 174.600 0.226 0.000 1.148 54 S CA -1.216 57.025 58.200 0.069 0.000 0.833 54 S CB 1.690 64.915 63.200 0.042 0.000 1.130 54 S HN 1.222 nan 8.310 nan 0.000 0.470 55 R N -0.146 120.510 120.500 0.260 0.000 2.817 55 R HA 0.685 5.025 4.340 -0.000 0.000 0.268 55 R C -1.232 175.132 176.300 0.107 0.000 1.027 55 R CA -1.110 55.098 56.100 0.180 0.000 0.928 55 R CB 0.859 31.260 30.300 0.168 0.000 1.228 55 R HN 0.481 nan 8.270 nan 0.000 0.469 56 M N 1.974 121.619 119.600 0.074 0.000 2.084 56 M HA 0.368 4.848 4.480 -0.000 0.000 0.351 56 M C -0.089 176.237 176.300 0.045 0.000 1.240 56 M CA -0.651 54.681 55.300 0.053 0.000 1.083 56 M CB 0.969 33.595 32.600 0.043 0.000 1.593 56 M HN 0.893 nan 8.290 nan 0.000 0.463 57 A N 3.080 125.925 122.820 0.042 0.000 2.346 57 A HA 0.568 4.888 4.320 -0.000 0.000 0.252 57 A C 1.366 178.969 177.584 0.032 0.000 1.089 57 A CA 0.161 52.219 52.037 0.034 0.000 0.797 57 A CB -0.136 18.883 19.000 0.033 0.000 1.047 57 A HN 0.981 nan 8.150 nan 0.000 0.494 58 G N 0.363 109.182 108.800 0.031 0.000 2.442 58 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.219 58 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.219 58 G C 1.186 176.101 174.900 0.025 0.000 1.141 58 G CA 1.108 46.226 45.100 0.031 0.000 0.763 58 G HN 1.343 nan 8.290 nan 0.000 0.554 59 G N 0.091 108.905 108.800 0.022 0.000 3.094 59 G HA2 0.371 4.331 3.960 -0.000 0.000 0.208 59 G HA3 0.371 4.331 3.960 -0.000 0.000 0.208 59 G C 1.206 176.117 174.900 0.019 0.000 1.189 59 G CA 0.458 45.569 45.100 0.018 0.000 0.856 59 G HN 1.349 nan 8.290 nan 0.000 0.510 60 G N -0.190 108.623 108.800 0.022 0.000 2.305 60 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.287 60 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.287 60 G C 0.125 175.038 174.900 0.022 0.000 1.036 60 G CA 0.557 45.670 45.100 0.022 0.000 0.887 60 G HN 1.065 nan 8.290 nan 0.000 0.505 61 Q N -1.118 118.697 119.800 0.025 0.000 2.356 61 Q HA 0.660 5.000 4.340 -0.000 0.000 0.270 61 Q C -0.089 175.932 176.000 0.036 0.000 1.058 61 Q CA -1.240 54.579 55.803 0.026 0.000 0.802 61 Q CB 2.094 30.846 28.738 0.023 0.000 1.303 61 Q HN 0.180 nan 8.270 nan 0.000 0.444 62 K N 1.623 122.044 120.400 0.036 0.000 2.489 62 K HA 0.180 4.500 4.320 -0.000 0.000 0.278 62 K C -1.147 175.489 176.600 0.061 0.000 1.000 62 K CA 0.006 56.321 56.287 0.047 0.000 1.012 62 K CB 0.586 33.107 32.500 0.035 0.000 0.903 62 K HN 0.537 nan 8.250 nan 0.000 0.485 63 V N 5.233 125.202 119.914 0.091 0.000 2.482 63 V HA 0.185 4.305 4.120 -0.000 0.000 0.295 63 V C -0.359 175.849 176.094 0.190 0.000 1.026 63 V CA -1.002 61.369 62.300 0.118 0.000 0.856 63 V CB 1.413 33.301 31.823 0.107 0.000 1.001 63 V HN 0.909 nan 8.190 nan 0.000 0.424 64 C N 5.416 124.810 119.300 0.158 0.000 2.405 64 C HA 0.876 5.336 4.460 -0.000 0.000 0.365 64 C C -0.212 174.927 174.990 0.248 0.000 1.233 64 C CA -0.510 58.594 59.018 0.144 0.000 2.230 64 C CB 0.034 27.824 27.740 0.083 0.000 2.443 64 C HN 0.953 nan 8.230 nan 0.000 0.556 65 Y N -0.617 119.712 120.300 0.047 0.000 2.741 65 Y HA 0.763 5.313 4.550 -0.000 0.000 0.339 65 Y C -1.492 174.431 175.900 0.038 0.000 1.226 65 Y CA -1.515 56.608 58.100 0.038 0.000 1.072 65 Y CB 0.411 38.889 38.460 0.030 0.000 1.331 65 Y HN 0.484 nan 8.280 nan 0.000 0.453 66 I N 2.144 122.794 120.570 0.133 0.000 2.404 66 I HA 0.336 4.506 4.170 -0.000 0.000 0.293 66 I C -0.570 175.636 176.117 0.148 0.000 0.992 66 I CA -0.883 60.432 61.300 0.026 0.000 1.149 66 I CB 1.858 39.873 38.000 0.025 0.000 1.315 66 I HN 0.604 nan 8.210 nan 0.000 0.446 67 E N 3.509 123.729 120.200 0.034 0.000 2.360 67 E HA 0.091 4.441 4.350 -0.000 0.000 0.269 67 E C 1.116 177.700 176.600 -0.026 0.000 1.022 67 E CA 0.065 56.516 56.400 0.086 0.000 0.887 67 E CB 1.165 30.872 29.700 0.013 0.000 0.990 67 E HN 0.861 nan 8.360 nan 0.000 0.426 68 G N 3.214 112.062 108.800 0.080 0.000 2.556 68 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.220 68 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.220 68 G C 1.274 176.213 174.900 0.066 0.000 1.156 68 G CA 1.484 46.629 45.100 0.074 0.000 0.766 68 G HN 0.847 nan 8.290 nan 0.000 0.583 69 H N 0.225 119.350 119.070 0.091 0.000 2.456 69 H HA 0.090 4.646 4.556 -0.000 0.000 0.296 69 H C 2.333 177.715 175.328 0.091 0.000 1.079 69 H CA 1.114 57.216 56.048 0.089 0.000 1.322 69 H CB -0.289 29.520 29.762 0.077 0.000 1.388 69 H HN 0.304 nan 8.280 nan 0.000 0.538 70 R N 0.700 120.961 120.500 -0.398 0.000 2.090 70 R HA -0.001 4.339 4.340 -0.000 0.000 0.228 70 R C 2.611 178.903 176.300 -0.014 0.000 1.110 70 R CA 1.042 57.055 56.100 -0.144 0.000 0.973 70 R CB -0.195 30.036 30.300 -0.115 0.000 0.869 70 R HN 0.223 nan 8.270 nan 0.000 0.440 71 V N 1.627 121.512 119.914 -0.049 0.000 2.343 71 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 71 V C 2.365 178.404 176.094 -0.091 0.000 1.051 71 V CA 1.533 63.789 62.300 -0.073 0.000 1.036 71 V CB -0.399 31.386 31.823 -0.063 0.000 0.654 71 V HN 0.215 nan 8.190 nan 0.000 0.451 72 I N 0.449 121.020 120.570 0.002 0.000 2.179 72 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 72 I C 2.388 178.570 176.117 0.107 0.000 1.088 72 I CA 1.480 62.834 61.300 0.090 0.000 1.357 72 I CB -0.425 37.711 38.000 0.227 0.000 1.051 72 I HN 0.354 nan 8.210 nan 0.000 0.409 73 N N 0.673 119.438 118.700 0.110 0.000 2.188 73 N HA -0.095 4.645 4.740 -0.000 0.000 0.184 73 N C 1.949 177.484 175.510 0.041 0.000 1.018 73 N CA 1.107 54.227 53.050 0.116 0.000 0.858 73 N CB -0.318 38.249 38.487 0.134 0.000 0.989 73 N HN 0.298 nan 8.380 nan 0.000 0.426 74 L N 0.789 121.998 121.223 -0.023 0.000 2.012 74 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 74 L C 2.421 179.169 176.870 -0.204 0.000 1.073 74 L CA 1.407 56.177 54.840 -0.117 0.000 0.748 74 L CB -0.523 41.422 42.059 -0.190 0.000 0.891 74 L HN 0.114 nan 8.230 nan 0.000 0.431 75 A N 0.040 122.687 122.820 -0.288 0.000 1.883 75 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 75 A C 2.060 179.533 177.584 -0.186 0.000 1.186 75 A CA 2.075 53.823 52.037 -0.481 0.000 0.624 75 A CB -0.665 17.577 19.000 -1.265 0.000 0.822 75 A HN 0.465 nan 8.150 nan 0.000 0.444 76 N N -0.070 118.703 118.700 0.122 0.000 2.166 76 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 76 N C 1.554 177.193 175.510 0.216 0.000 1.019 76 N CA 1.402 54.694 53.050 0.404 0.000 0.856 76 N CB -0.284 38.456 38.487 0.421 0.000 0.993 76 N HN 0.499 nan 8.380 nan 0.000 0.426 77 E N 0.255 120.497 120.200 0.071 0.000 2.158 77 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 77 E C 1.845 178.393 176.600 -0.086 0.000 0.982 77 E CA 0.363 56.775 56.400 0.020 0.000 0.823 77 E CB -0.177 29.526 29.700 0.005 0.000 0.766 77 E HN 0.262 nan 8.360 nan 0.000 0.468 78 M N -0.394 119.053 119.600 -0.255 0.000 2.156 78 M HA -0.053 4.427 4.480 -0.000 0.000 0.264 78 M C 1.147 177.120 176.300 -0.546 0.000 1.067 78 M CA 1.544 56.515 55.300 -0.549 0.000 1.131 78 M CB -0.068 31.933 32.600 -0.998 0.000 1.368 78 M HN -0.004 nan 8.290 nan 0.000 0.416 79 F N -0.408 119.549 119.950 0.011 0.000 2.724 79 F HA 0.575 5.102 4.527 -0.000 0.000 0.306 79 F C 1.146 177.046 175.800 0.167 0.000 1.100 79 F CA 0.148 58.212 58.000 0.108 0.000 1.255 79 F CB -0.273 38.818 39.000 0.152 0.000 1.072 79 F HN 0.215 nan 8.300 nan 0.000 0.589 80 G N 0.347 109.348 108.800 0.335 0.000 2.712 80 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.686 80 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.686 80 G C 0.151 175.223 174.900 0.286 0.000 1.181 80 G CA -0.427 44.813 45.100 0.233 0.000 0.762 80 G HN 0.379 nan 8.290 nan 0.000 0.641 81 Y N -0.288 120.157 120.300 0.241 0.000 2.384 81 Y HA -0.104 4.446 4.550 -0.000 0.000 0.289 81 Y C 1.777 177.724 175.900 0.077 0.000 1.152 81 Y CA 1.881 60.091 58.100 0.183 0.000 1.258 81 Y CB -0.248 38.277 38.460 0.109 0.000 0.979 81 Y HN 0.690 nan 8.280 nan 0.000 0.549 82 N N -0.533 117.804 118.700 -0.605 0.000 2.238 82 N HA 0.267 5.007 4.740 -0.000 0.000 0.222 82 N C 1.331 176.852 175.510 0.017 0.000 1.133 82 N CA 0.206 53.039 53.050 -0.361 0.000 0.854 82 N CB 0.348 38.474 38.487 -0.600 0.000 1.041 82 N HN 0.318 nan 8.380 nan 0.000 0.510 83 G N 0.051 108.951 108.800 0.166 0.000 3.020 83 G HA2 0.088 4.048 3.960 -0.000 0.000 0.217 83 G HA3 0.088 4.048 3.960 -0.000 0.000 0.217 83 G C -0.189 174.955 174.900 0.407 0.000 1.144 83 G CA -0.342 44.938 45.100 0.300 0.000 0.760 83 G HN 0.492 nan 8.290 nan 0.000 0.548 84 W N -1.241 120.195 121.300 0.227 0.000 3.062 84 W HA 0.803 5.463 4.660 -0.000 0.000 0.336 84 W C -1.134 175.470 176.519 0.140 0.000 1.224 84 W CA -1.537 55.885 57.345 0.129 0.000 1.159 84 W CB 1.055 30.448 29.460 -0.112 0.000 1.454 84 W HN 0.233 nan 8.180 nan 0.000 0.569 85 A N 1.950 124.813 122.820 0.072 0.000 2.599 85 A HA 0.829 5.149 4.320 -0.000 0.000 0.290 85 A C -1.472 176.214 177.584 0.170 0.000 1.101 85 A CA -0.618 51.264 52.037 -0.259 0.000 0.674 85 A CB 1.976 20.669 19.000 -0.512 0.000 1.277 85 A HN 1.381 nan 8.150 nan 0.000 0.419 86 H N -0.838 118.185 119.070 -0.078 0.000 3.064 86 H HA 0.816 5.372 4.556 -0.000 0.000 0.352 86 H C -1.225 174.116 175.328 0.022 0.000 1.260 86 H CA -0.052 56.049 56.048 0.088 0.000 1.160 86 H CB 1.206 31.109 29.762 0.235 0.000 1.879 86 H HN 1.346 nan 8.280 nan 0.000 0.544 87 S N 1.642 117.353 115.700 0.017 0.000 2.618 87 S HA 0.637 5.107 4.470 -0.000 0.000 0.277 87 S C -0.751 173.882 174.600 0.055 0.000 1.138 87 S CA -0.998 57.157 58.200 -0.074 0.000 0.844 87 S CB 1.697 64.864 63.200 -0.055 0.000 1.127 87 S HN 0.537 nan 8.310 nan 0.000 0.474 88 I N 2.626 123.215 120.570 0.032 0.000 2.306 88 I HA 0.226 4.396 4.170 -0.000 0.000 0.288 88 I C 1.566 177.731 176.117 0.082 0.000 1.036 88 I CA -0.500 60.852 61.300 0.087 0.000 1.221 88 I CB 1.480 39.518 38.000 0.064 0.000 1.385 88 I HN 1.015 nan 8.210 nan 0.000 0.472 89 T N 1.932 116.558 114.554 0.120 0.000 2.915 89 T HA -0.082 4.268 4.350 -0.000 0.000 0.269 89 T C 0.666 175.417 174.700 0.084 0.000 1.071 89 T CA 0.788 62.938 62.100 0.083 0.000 1.132 89 T CB 0.114 69.031 68.868 0.082 0.000 0.878 89 T HN 0.625 nan 8.240 nan 0.000 0.479 90 Q N -0.340 119.561 119.800 0.168 0.000 2.574 90 Q HA 0.295 4.635 4.340 -0.000 0.000 0.265 90 Q C -2.335 173.811 176.000 0.243 0.000 0.975 90 Q CA -0.620 55.282 55.803 0.166 0.000 0.923 90 Q CB 1.833 30.632 28.738 0.102 0.000 1.518 90 Q HN 0.409 nan 8.270 nan 0.000 0.401 91 Q N 2.879 122.763 119.800 0.140 0.000 2.304 91 Q HA 0.458 4.798 4.340 -0.000 0.000 0.270 91 Q C -1.781 174.263 176.000 0.073 0.000 1.035 91 Q CA -0.500 55.359 55.803 0.093 0.000 0.781 91 Q CB 1.601 30.352 28.738 0.022 0.000 1.261 91 Q HN 0.599 nan 8.270 nan 0.000 0.444 92 N N 3.386 122.132 118.700 0.077 0.000 2.354 92 N HA 0.285 5.025 4.740 -0.000 0.000 0.287 92 N C -1.424 174.076 175.510 -0.016 0.000 1.016 92 N CA -0.268 52.817 53.050 0.058 0.000 0.871 92 N CB 1.997 40.563 38.487 0.133 0.000 1.299 92 N HN 0.385 nan 8.380 nan 0.000 0.482 93 V N 4.026 123.919 119.914 -0.034 0.000 2.405 93 V HA 0.061 4.181 4.120 -0.000 0.000 0.264 93 V C 0.937 177.011 176.094 -0.034 0.000 1.048 93 V CA -0.203 62.043 62.300 -0.090 0.000 0.966 93 V CB 0.995 32.766 31.823 -0.087 0.000 1.015 93 V HN 0.652 nan 8.190 nan 0.000 0.477 94 D N 4.164 124.532 120.400 -0.053 0.000 2.144 94 D HA 0.035 4.675 4.640 -0.000 0.000 0.200 94 D C 0.164 176.605 176.300 0.236 0.000 0.978 94 D CA 1.673 55.749 54.000 0.125 0.000 0.833 94 D CB 0.181 41.148 40.800 0.279 0.000 0.961 94 D HN 0.601 nan 8.370 nan 0.000 0.470 95 F N -3.098 116.904 119.950 0.087 0.000 2.769 95 F HA 0.455 4.982 4.527 -0.000 0.000 0.313 95 F C -1.819 174.037 175.800 0.095 0.000 1.146 95 F CA -1.355 56.700 58.000 0.091 0.000 0.934 95 F CB 1.039 40.104 39.000 0.108 0.000 1.283 95 F HN -0.376 nan 8.300 nan 0.000 0.443 96 V N 2.531 122.620 119.914 0.292 0.000 2.445 96 V HA 0.402 4.522 4.120 -0.000 0.000 0.283 96 V C -1.427 174.908 176.094 0.402 0.000 1.014 96 V CA -0.419 62.030 62.300 0.247 0.000 0.852 96 V CB 1.204 33.084 31.823 0.094 0.000 1.021 96 V HN 0.750 nan 8.190 nan 0.000 0.435 97 D N 3.617 124.341 120.400 0.540 0.000 2.185 97 D HA 0.559 5.199 4.640 -0.000 0.000 0.247 97 D C -0.566 176.002 176.300 0.447 0.000 1.027 97 D CA -0.323 53.933 54.000 0.427 0.000 0.861 97 D CB 2.927 43.925 40.800 0.331 0.000 1.202 97 D HN 0.407 nan 8.370 nan 0.000 0.453 98 L N 2.032 123.402 121.223 0.244 0.000 2.295 98 L HA 0.385 4.725 4.340 -0.000 0.000 0.281 98 L C -0.146 176.738 176.870 0.023 0.000 1.018 98 L CA 0.032 54.856 54.840 -0.026 0.000 0.841 98 L CB 0.495 42.461 42.059 -0.156 0.000 1.218 98 L HN 0.282 nan 8.230 nan 0.000 0.424 99 N N 3.358 122.113 118.700 0.091 0.000 2.184 99 N HA 0.235 4.975 4.740 -0.000 0.000 0.206 99 N C -0.395 175.116 175.510 0.002 0.000 1.151 99 N CA -0.047 53.011 53.050 0.013 0.000 0.878 99 N CB 0.378 38.791 38.487 -0.123 0.000 1.014 99 N HN 0.733 nan 8.380 nan 0.000 0.512 100 N N -1.264 117.434 118.700 -0.002 0.000 2.560 100 N HA 0.019 4.759 4.740 -0.000 0.000 0.209 100 N C 0.482 175.949 175.510 -0.071 0.000 1.759 100 N CA -0.203 52.838 53.050 -0.016 0.000 1.404 100 N CB -0.016 38.488 38.487 0.029 0.000 1.675 100 N HN -0.038 nan 8.380 nan 0.000 0.836 101 G N 0.335 109.088 108.800 -0.078 0.000 3.519 101 G HA2 0.322 4.282 3.960 -0.000 0.000 0.269 101 G HA3 0.322 4.282 3.960 -0.000 0.000 0.269 101 G C -0.217 174.551 174.900 -0.220 0.000 1.028 101 G CA -0.045 44.973 45.100 -0.136 0.000 0.809 101 G HN 0.115 nan 8.290 nan 0.000 0.521 102 K N 0.077 120.357 120.400 -0.201 0.000 2.267 102 K HA 0.631 4.951 4.320 -0.000 0.000 0.246 102 K C -1.399 174.988 176.600 -0.355 0.000 0.954 102 K CA -0.755 55.395 56.287 -0.227 0.000 0.824 102 K CB 2.093 34.540 32.500 -0.089 0.000 1.167 102 K HN 0.017 nan 8.250 nan 0.000 0.431 103 F N 1.204 121.038 119.950 -0.194 0.000 2.422 103 F HA 0.365 4.892 4.527 -0.000 0.000 0.333 103 F C -0.467 175.026 175.800 -0.510 0.000 1.095 103 F CA -0.619 57.285 58.000 -0.161 0.000 1.038 103 F CB 0.954 39.911 39.000 -0.073 0.000 1.156 103 F HN 0.326 nan 8.300 nan 0.000 0.483 104 Y N 1.848 122.356 120.300 0.346 0.000 2.338 104 Y HA 0.610 5.160 4.550 -0.000 0.000 0.328 104 Y C -0.737 175.392 175.900 0.381 0.000 0.965 104 Y CA -1.110 57.195 58.100 0.341 0.000 1.208 104 Y CB 1.628 40.290 38.460 0.336 0.000 1.132 104 Y HN 0.194 nan 8.280 nan 0.000 0.469 105 V N 2.382 122.395 119.914 0.166 0.000 2.588 105 V HA 0.852 4.972 4.120 -0.000 0.000 0.304 105 V C 0.031 175.830 176.094 -0.491 0.000 1.042 105 V CA -0.902 61.248 62.300 -0.251 0.000 0.877 105 V CB 2.029 33.748 31.823 -0.173 0.000 0.996 105 V HN 0.884 nan 8.190 nan 0.000 0.425 106 G N 2.873 110.988 108.800 -1.142 0.000 2.557 106 G HA2 0.661 4.621 3.960 -0.000 0.000 0.310 106 G HA3 0.661 4.621 3.960 -0.000 0.000 0.310 106 G C -1.378 173.146 174.900 -0.627 0.000 1.328 106 G CA -0.472 44.237 45.100 -0.651 0.000 0.945 106 G HN 0.552 nan 8.290 nan 0.000 0.494 107 V N 1.548 120.974 119.914 -0.814 0.000 2.656 107 V HA 0.586 4.706 4.120 -0.000 0.000 0.307 107 V C 0.196 175.707 176.094 -0.971 0.000 1.051 107 V CA -0.865 61.028 62.300 -0.678 0.000 0.893 107 V CB 1.680 33.258 31.823 -0.408 0.000 0.999 107 V HN 1.146 nan 8.190 nan 0.000 0.426 108 C N 2.429 121.419 119.300 -0.518 0.000 2.493 108 C HA 1.028 5.488 4.460 -0.000 0.000 0.326 108 C C 0.038 174.885 174.990 -0.237 0.000 1.200 108 C CA -0.658 58.142 59.018 -0.364 0.000 1.739 108 C CB 0.676 28.363 27.740 -0.089 0.000 2.300 108 C HN 1.276 nan 8.230 nan 0.000 0.500 109 A N 1.845 124.480 122.820 -0.308 0.000 2.422 109 A HA 0.834 5.154 4.320 -0.000 0.000 0.302 109 A C -1.319 176.045 177.584 -0.368 0.000 1.041 109 A CA -0.331 51.594 52.037 -0.186 0.000 0.708 109 A CB 0.715 19.662 19.000 -0.090 0.000 1.257 109 A HN 0.796 nan 8.150 nan 0.000 0.414 110 F N 1.870 121.848 119.950 0.047 0.000 2.388 110 F HA 0.521 5.048 4.527 -0.000 0.000 0.358 110 F C 0.068 175.916 175.800 0.080 0.000 1.122 110 F CA -0.500 57.538 58.000 0.065 0.000 1.056 110 F CB 2.019 41.053 39.000 0.055 0.000 1.155 110 F HN 0.260 nan 8.300 nan 0.000 0.461 111 V N 4.498 124.527 119.914 0.192 0.000 2.448 111 V HA 0.489 4.609 4.120 -0.000 0.000 0.295 111 V C -0.208 176.024 176.094 0.230 0.000 1.025 111 V CA -0.962 61.463 62.300 0.208 0.000 0.859 111 V CB 1.812 33.750 31.823 0.193 0.000 0.988 111 V HN 0.639 nan 8.190 nan 0.000 0.431 112 R N 2.981 123.622 120.500 0.235 0.000 2.265 112 R HA 0.695 5.035 4.340 -0.000 0.000 0.328 112 R C -1.119 175.362 176.300 0.301 0.000 0.969 112 R CA -0.316 55.929 56.100 0.241 0.000 0.832 112 R CB 1.823 32.220 30.300 0.161 0.000 1.139 112 R HN 0.597 nan 8.270 nan 0.000 0.457 113 V N 3.995 124.127 119.914 0.364 0.000 2.630 113 V HA 0.470 4.590 4.120 -0.000 0.000 0.305 113 V C -1.036 175.337 176.094 0.465 0.000 1.046 113 V CA -0.348 62.226 62.300 0.456 0.000 0.934 113 V CB 1.833 33.970 31.823 0.523 0.000 1.003 113 V HN 0.877 nan 8.190 nan 0.000 0.451 114 Q N 3.814 123.886 119.800 0.454 0.000 2.389 114 Q HA 0.523 4.863 4.340 -0.000 0.000 0.277 114 Q C -2.072 174.167 176.000 0.398 0.000 1.082 114 Q CA -0.844 55.218 55.803 0.431 0.000 0.810 114 Q CB 2.214 31.194 28.738 0.403 0.000 1.374 114 Q HN 0.707 nan 8.270 nan 0.000 0.422 115 L N 2.563 123.899 121.223 0.190 0.000 2.387 115 L HA 0.317 4.657 4.340 -0.000 0.000 0.266 115 L C 1.265 177.893 176.870 -0.403 0.000 1.059 115 L CA 0.151 54.972 54.840 -0.033 0.000 0.801 115 L CB 1.031 43.037 42.059 -0.089 0.000 1.223 115 L HN 0.779 nan 8.230 nan 0.000 0.456 116 K N -0.919 119.095 120.400 -0.643 0.000 2.442 116 K HA -0.179 4.141 4.320 -0.000 0.000 0.198 116 K C 0.740 176.900 176.600 -0.734 0.000 1.044 116 K CA 1.404 56.976 56.287 -1.191 0.000 0.948 116 K CB -0.022 32.103 32.500 -0.625 0.000 0.762 116 K HN 0.488 nan 8.250 nan 0.000 0.472 117 D N 0.364 120.497 120.400 -0.445 0.000 2.123 117 D HA -0.069 4.571 4.640 -0.000 0.000 0.200 117 D C 1.399 177.618 176.300 -0.135 0.000 0.976 117 D CA 2.138 56.004 54.000 -0.222 0.000 0.831 117 D CB 0.108 40.952 40.800 0.073 0.000 0.974 117 D HN 0.485 nan 8.370 nan 0.000 0.469 118 G N -0.815 107.919 108.800 -0.109 0.000 2.231 118 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.206 118 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.206 118 G C 0.346 175.355 174.900 0.181 0.000 0.996 118 G CA 0.448 45.559 45.100 0.018 0.000 0.645 118 G HN 0.619 nan 8.290 nan 0.000 0.498 119 S N 0.327 116.100 115.700 0.121 0.000 2.585 119 S HA 0.711 5.181 4.470 -0.000 0.000 0.273 119 S C -0.191 174.483 174.600 0.124 0.000 1.339 119 S CA 0.573 58.803 58.200 0.049 0.000 1.028 119 S CB 1.151 64.377 63.200 0.044 0.000 0.906 119 S HN 1.843 nan 8.310 nan 0.000 0.528 120 Y N -2.219 118.007 120.300 -0.123 0.000 2.656 120 Y HA 0.735 5.285 4.550 -0.000 0.000 0.334 120 Y C -1.185 174.441 175.900 -0.458 0.000 1.179 120 Y CA -1.387 56.647 58.100 -0.110 0.000 1.050 120 Y CB 0.767 39.234 38.460 0.012 0.000 1.308 120 Y HN 0.839 nan 8.280 nan 0.000 0.456 121 H N -0.045 119.115 119.070 0.151 0.000 2.974 121 H HA 0.520 5.076 4.556 -0.000 0.000 0.366 121 H C -1.664 173.759 175.328 0.158 0.000 1.155 121 H CA -0.963 55.092 56.048 0.011 0.000 1.186 121 H CB 2.592 32.184 29.762 -0.283 0.000 1.799 121 H HN 0.781 nan 8.280 nan 0.000 0.541 122 E N 2.256 122.625 120.200 0.282 0.000 2.293 122 E HA 0.318 4.668 4.350 -0.000 0.000 0.270 122 E C -1.519 175.195 176.600 0.190 0.000 0.879 122 E CA -0.697 55.847 56.400 0.241 0.000 0.756 122 E CB 2.124 31.971 29.700 0.246 0.000 1.208 122 E HN 0.544 nan 8.360 nan 0.000 0.428 123 D N 1.496 121.996 120.400 0.166 0.000 2.626 123 D HA 0.369 5.009 4.640 -0.000 0.000 0.278 123 D C -1.149 175.175 176.300 0.039 0.000 1.211 123 D CA -0.396 53.669 54.000 0.109 0.000 0.903 123 D CB 2.253 43.085 40.800 0.053 0.000 1.408 123 D HN 0.255 nan 8.370 nan 0.000 0.454 124 V N -0.722 119.152 119.914 -0.067 0.000 2.713 124 V HA 0.956 5.076 4.120 -0.000 0.000 0.307 124 V C 0.688 176.682 176.094 -0.167 0.000 1.052 124 V CA -0.649 61.456 62.300 -0.326 0.000 0.967 124 V CB 1.385 32.986 31.823 -0.369 0.000 1.019 124 V HN 0.592 nan 8.190 nan 0.000 0.459 125 G N 0.533 109.217 108.800 -0.193 0.000 2.574 125 G HA2 0.642 4.602 3.960 -0.000 0.000 0.299 125 G HA3 0.642 4.602 3.960 -0.000 0.000 0.299 125 G C -2.274 172.605 174.900 -0.035 0.000 1.298 125 G CA -0.609 44.449 45.100 -0.070 0.000 0.952 125 G HN 0.607 nan 8.290 nan 0.000 0.477 126 Y N -0.442 119.798 120.300 -0.100 0.000 2.499 126 Y HA 0.673 5.223 4.550 -0.000 0.000 0.347 126 Y C 0.329 176.187 175.900 -0.069 0.000 0.987 126 Y CA -0.445 57.604 58.100 -0.086 0.000 1.044 126 Y CB 2.705 41.130 38.460 -0.057 0.000 1.245 126 Y HN 0.796 nan 8.280 nan 0.000 0.461 127 G N 2.456 111.017 108.800 -0.398 0.000 2.617 127 G HA2 0.608 4.568 3.960 -0.000 0.000 0.306 127 G HA3 0.608 4.568 3.960 -0.000 0.000 0.306 127 G C -2.203 172.603 174.900 -0.158 0.000 1.360 127 G CA -0.663 44.318 45.100 -0.198 0.000 0.983 127 G HN 0.537 nan 8.290 nan 0.000 0.496 128 V N 0.496 120.401 119.914 -0.015 0.000 2.789 128 V HA 0.814 4.934 4.120 -0.000 0.000 0.311 128 V C -0.229 175.867 176.094 0.003 0.000 1.073 128 V CA -0.901 61.422 62.300 0.038 0.000 0.921 128 V CB 2.116 34.031 31.823 0.152 0.000 1.009 128 V HN 0.797 nan 8.190 nan 0.000 0.426 129 S N 2.909 118.609 115.700 0.000 0.000 2.776 129 S HA 0.555 5.025 4.470 -0.000 0.000 0.284 129 S C -1.119 173.465 174.600 -0.026 0.000 1.160 129 S CA -0.527 57.660 58.200 -0.022 0.000 1.051 129 S CB 0.854 64.019 63.200 -0.058 0.000 1.037 129 S HN 0.821 nan 8.310 nan 0.000 0.485 130 E N 2.148 122.324 120.200 -0.041 0.000 2.224 130 E HA 0.582 4.932 4.350 -0.000 0.000 0.265 130 E C 0.595 177.048 176.600 -0.245 0.000 0.878 130 E CA -0.544 55.756 56.400 -0.167 0.000 0.759 130 E CB 1.661 31.454 29.700 0.156 0.000 1.164 130 E HN 0.920 nan 8.360 nan 0.000 0.414 131 G N 2.597 111.065 108.800 -0.553 0.000 2.238 131 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 131 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 131 G C 0.264 175.084 174.900 -0.134 0.000 0.996 131 G CA -0.443 44.501 45.100 -0.260 0.000 0.632 131 G HN 0.386 nan 8.290 nan 0.000 0.503 132 L N 0.319 121.486 121.223 -0.093 0.000 2.472 132 L HA 0.375 4.715 4.340 -0.000 0.000 0.260 132 L C 1.735 178.649 176.870 0.074 0.000 1.209 132 L CA -0.072 54.768 54.840 -0.000 0.000 0.817 132 L CB 0.477 42.544 42.059 0.012 0.000 1.106 132 L HN 0.038 nan 8.230 nan 0.000 0.479 133 K N -0.104 120.354 120.400 0.097 0.000 2.361 133 K HA 0.063 4.383 4.320 -0.000 0.000 0.194 133 K C 0.487 177.273 176.600 0.311 0.000 1.032 133 K CA 0.059 56.435 56.287 0.148 0.000 1.048 133 K CB 0.632 33.172 32.500 0.066 0.000 0.842 133 K HN 0.460 nan 8.250 nan 0.000 0.526 134 S N 1.589 117.405 115.700 0.194 0.000 2.452 134 S HA 0.121 4.591 4.470 -0.000 0.000 0.284 134 S C 0.893 175.446 174.600 -0.079 0.000 1.171 134 S CA -0.398 57.856 58.200 0.091 0.000 1.064 134 S CB 1.195 64.405 63.200 0.017 0.000 0.967 134 S HN 0.145 nan 8.310 nan 0.000 0.484 135 K N 4.196 124.371 120.400 -0.376 0.000 2.025 135 K HA -0.072 4.248 4.320 -0.000 0.000 0.207 135 K C 2.135 178.489 176.600 -0.410 0.000 1.049 135 K CA 1.370 57.110 56.287 -0.912 0.000 0.933 135 K CB -0.460 31.465 32.500 -0.958 0.000 0.714 135 K HN 0.756 nan 8.250 nan 0.000 0.438 136 A N 1.550 124.225 122.820 -0.241 0.000 1.873 136 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 136 A C 2.043 179.553 177.584 -0.123 0.000 1.193 136 A CA 1.342 53.288 52.037 -0.152 0.000 0.629 136 A CB -0.704 18.238 19.000 -0.096 0.000 0.826 136 A HN 0.289 nan 8.150 nan 0.000 0.447 137 L N -0.067 121.098 121.223 -0.097 0.000 2.131 137 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 137 L C 2.674 179.495 176.870 -0.081 0.000 1.092 137 L CA 1.974 56.773 54.840 -0.069 0.000 0.759 137 L CB -1.453 40.583 42.059 -0.039 0.000 0.903 137 L HN 0.378 nan 8.230 nan 0.000 0.435 138 S N -0.314 115.318 115.700 -0.113 0.000 2.357 138 S HA -0.089 4.381 4.470 -0.000 0.000 0.221 138 S C 1.881 176.403 174.600 -0.130 0.000 1.031 138 S CA 0.530 58.664 58.200 -0.111 0.000 0.982 138 S CB -0.045 63.083 63.200 -0.120 0.000 0.853 138 S HN 0.189 nan 8.310 nan 0.000 0.458 139 L N 2.078 123.204 121.223 -0.161 0.000 2.046 139 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 139 L C 2.435 179.235 176.870 -0.117 0.000 1.077 139 L CA 1.734 56.484 54.840 -0.150 0.000 0.747 139 L CB -1.229 40.737 42.059 -0.156 0.000 0.896 139 L HN 0.425 nan 8.230 nan 0.000 0.432 140 E N -0.320 119.822 120.200 -0.098 0.000 2.077 140 E HA -0.285 4.065 4.350 -0.000 0.000 0.193 140 E C 2.267 178.826 176.600 -0.068 0.000 0.989 140 E CA 1.463 57.819 56.400 -0.074 0.000 0.800 140 E CB -0.036 29.629 29.700 -0.059 0.000 0.746 140 E HN 0.407 nan 8.360 nan 0.000 0.452 141 K N 0.103 120.461 120.400 -0.069 0.000 2.026 141 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 141 K C 2.083 178.637 176.600 -0.077 0.000 1.048 141 K CA 1.251 57.502 56.287 -0.059 0.000 0.929 141 K CB -0.219 32.250 32.500 -0.052 0.000 0.713 141 K HN 0.173 nan 8.250 nan 0.000 0.439 142 A N 1.621 124.378 122.820 -0.105 0.000 1.898 142 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 142 A C 2.090 179.579 177.584 -0.159 0.000 1.181 142 A CA 1.275 53.224 52.037 -0.145 0.000 0.620 142 A CB -0.422 18.463 19.000 -0.191 0.000 0.819 142 A HN 0.345 nan 8.150 nan 0.000 0.442 143 R N -0.042 120.377 120.500 -0.135 0.000 2.073 143 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 143 R C 2.183 178.434 176.300 -0.081 0.000 1.134 143 R CA 1.577 57.607 56.100 -0.116 0.000 0.952 143 R CB -0.357 29.889 30.300 -0.091 0.000 0.850 143 R HN 0.486 nan 8.270 nan 0.000 0.433 144 K N 0.952 121.316 120.400 -0.059 0.000 2.057 144 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 144 K C 2.032 178.616 176.600 -0.028 0.000 1.049 144 K CA 1.455 57.724 56.287 -0.030 0.000 0.931 144 K CB -0.038 32.451 32.500 -0.017 0.000 0.714 144 K HN 0.287 nan 8.250 nan 0.000 0.440 145 E N 0.515 120.687 120.200 -0.047 0.000 2.150 145 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 145 E C 2.015 178.582 176.600 -0.056 0.000 0.985 145 E CA 0.778 57.152 56.400 -0.043 0.000 0.814 145 E CB -0.050 29.619 29.700 -0.051 0.000 0.752 145 E HN 0.316 nan 8.360 nan 0.000 0.466 146 A N 0.891 123.651 122.820 -0.100 0.000 1.902 146 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 146 A C 2.472 180.014 177.584 -0.070 0.000 1.181 146 A CA 1.218 53.177 52.037 -0.129 0.000 0.623 146 A CB -0.628 18.238 19.000 -0.223 0.000 0.818 146 A HN 0.116 nan 8.150 nan 0.000 0.443 147 V N -0.484 119.409 119.914 -0.036 0.000 2.307 147 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 147 V C 2.753 178.870 176.094 0.039 0.000 1.045 147 V CA 2.475 64.785 62.300 0.018 0.000 1.024 147 V CB -1.277 30.575 31.823 0.049 0.000 0.651 147 V HN 0.596 nan 8.190 nan 0.000 0.449 148 T N -0.489 114.084 114.554 0.032 0.000 2.746 148 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 148 T C 1.727 176.440 174.700 0.022 0.000 1.039 148 T CA 1.910 64.032 62.100 0.038 0.000 1.142 148 T CB -0.398 68.495 68.868 0.043 0.000 0.866 148 T HN 0.568 nan 8.240 nan 0.000 0.444 149 D N 0.679 121.082 120.400 0.005 0.000 2.104 149 D HA -0.062 4.578 4.640 -0.000 0.000 0.194 149 D C 2.327 178.629 176.300 0.004 0.000 0.994 149 D CA 1.466 55.467 54.000 0.002 0.000 0.830 149 D CB -0.669 40.127 40.800 -0.007 0.000 0.959 149 D HN 0.384 nan 8.370 nan 0.000 0.452 150 G N 0.153 108.950 108.800 -0.005 0.000 2.422 150 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 150 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 150 G C 1.526 176.450 174.900 0.040 0.000 1.146 150 G CA 0.899 46.000 45.100 0.001 0.000 0.769 150 G HN 0.354 nan 8.290 nan 0.000 0.547 151 L N 0.703 121.953 121.223 0.045 0.000 2.017 151 L HA 0.054 4.394 4.340 -0.000 0.000 0.208 151 L C 2.648 179.532 176.870 0.024 0.000 1.073 151 L CA 1.983 56.843 54.840 0.034 0.000 0.745 151 L CB -0.607 41.424 42.059 -0.046 0.000 0.894 151 L HN 0.131 nan 8.230 nan 0.000 0.432 152 K N -0.724 119.684 120.400 0.013 0.000 2.057 152 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 152 K C 2.175 178.780 176.600 0.008 0.000 1.049 152 K CA 1.684 57.975 56.287 0.007 0.000 0.931 152 K CB -0.176 32.334 32.500 0.017 0.000 0.714 152 K HN 0.385 nan 8.250 nan 0.000 0.440 153 R N 0.371 120.878 120.500 0.012 0.000 2.075 153 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 153 R C 2.444 178.744 176.300 0.000 0.000 1.126 153 R CA 1.104 57.204 56.100 0.000 0.000 0.963 153 R CB -0.362 29.938 30.300 -0.000 0.000 0.858 153 R HN 0.163 nan 8.270 nan 0.000 0.435 154 A N 1.416 124.260 122.820 0.040 0.000 1.883 154 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 154 A C 2.031 179.648 177.584 0.055 0.000 1.186 154 A CA 1.175 53.254 52.037 0.070 0.000 0.624 154 A CB -0.458 18.635 19.000 0.155 0.000 0.822 154 A HN 0.102 nan 8.150 nan 0.000 0.444 155 L N 0.030 121.319 121.223 0.109 0.000 2.127 155 L HA -0.126 4.214 4.340 -0.000 0.000 0.211 155 L C 2.524 179.460 176.870 0.109 0.000 1.089 155 L CA 1.555 56.511 54.840 0.195 0.000 0.757 155 L CB -1.087 41.020 42.059 0.079 0.000 0.899 155 L HN 0.396 nan 8.230 nan 0.000 0.434 156 R N -1.134 119.360 120.500 -0.010 0.000 2.117 156 R HA -0.162 4.178 4.340 -0.000 0.000 0.243 156 R C 2.160 178.378 176.300 -0.137 0.000 1.143 156 R CA 1.498 57.560 56.100 -0.063 0.000 0.968 156 R CB -0.542 29.710 30.300 -0.080 0.000 0.863 156 R HN 0.330 nan 8.270 nan 0.000 0.444 157 S N 0.570 116.096 115.700 -0.290 0.000 2.440 157 S HA -0.126 4.344 4.470 -0.000 0.000 0.240 157 S C 1.406 175.656 174.600 -0.584 0.000 1.014 157 S CA 1.194 59.033 58.200 -0.602 0.000 0.980 157 S CB -0.250 62.244 63.200 -1.175 0.000 0.775 157 S HN 0.272 nan 8.310 nan 0.000 0.499 158 F N 1.306 121.190 119.950 -0.110 0.000 2.558 158 F HA 0.299 4.826 4.527 0.000 0.000 0.298 158 F C 1.605 177.392 175.800 -0.023 0.000 1.119 158 F CA 0.452 58.470 58.000 0.030 0.000 1.451 158 F CB 0.133 39.253 39.000 0.201 0.000 1.091 158 F HN 0.347 nan 8.300 nan 0.000 0.563 159 G N -0.662 108.168 108.800 0.049 0.000 2.368 159 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.302 159 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.302 159 G C -0.171 174.679 174.900 -0.083 0.000 1.329 159 G CA -0.572 44.515 45.100 -0.022 0.000 0.935 159 G HN -0.150 nan 8.290 nan 0.000 0.590 160 N N 0.033 118.662 118.700 -0.118 0.000 2.084 160 N HA -0.150 4.590 4.740 -0.000 0.000 0.190 160 N C 2.671 178.059 175.510 -0.202 0.000 1.030 160 N CA 1.973 54.915 53.050 -0.179 0.000 0.849 160 N CB -0.535 37.838 38.487 -0.189 0.000 1.012 160 N HN 0.930 nan 8.380 nan 0.000 0.423 161 A N 0.840 123.549 122.820 -0.186 0.000 2.084 161 A HA -0.089 4.231 4.320 -0.000 0.000 0.221 161 A C 1.718 179.151 177.584 -0.252 0.000 1.161 161 A CA 0.982 52.879 52.037 -0.233 0.000 0.653 161 A CB -0.247 18.620 19.000 -0.221 0.000 0.802 161 A HN 0.174 nan 8.150 nan 0.000 0.457 162 L N -1.689 119.431 121.223 -0.172 0.000 2.741 162 L HA 0.264 4.604 4.340 -0.000 0.000 0.237 162 L C 1.441 178.235 176.870 -0.126 0.000 1.178 162 L CA 1.282 56.038 54.840 -0.139 0.000 0.973 162 L CB -0.641 41.408 42.059 -0.016 0.000 1.255 162 L HN 0.638 nan 8.230 nan 0.000 0.498 163 G N 0.078 108.779 108.800 -0.166 0.000 2.192 163 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.193 163 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.193 163 G C 1.005 175.816 174.900 -0.149 0.000 0.999 163 G CA 0.344 45.355 45.100 -0.149 0.000 0.659 163 G HN 0.394 nan 8.290 nan 0.000 0.503 164 N N 0.337 118.945 118.700 -0.153 0.000 2.381 164 N HA -0.144 4.596 4.740 -0.000 0.000 0.182 164 N C 2.536 177.932 175.510 -0.190 0.000 1.025 164 N CA 1.948 54.910 53.050 -0.146 0.000 0.888 164 N CB -0.293 38.116 38.487 -0.131 0.000 0.965 164 N HN 0.834 nan 8.380 nan 0.000 0.438 165 C N -0.267 118.848 119.300 -0.307 0.000 2.466 165 C HA 0.086 4.546 4.460 -0.000 0.000 0.278 165 C C 2.492 177.248 174.990 -0.390 0.000 1.288 165 C CA -0.480 58.246 59.018 -0.486 0.000 1.722 165 C CB -1.475 25.692 27.740 -0.954 0.000 2.017 165 C HN 0.358 nan 8.230 nan 0.000 0.488 166 I N 2.549 122.947 120.570 -0.286 0.000 2.292 166 I HA -0.190 3.980 4.170 -0.000 0.000 0.255 166 I C 1.886 178.045 176.117 0.068 0.000 1.078 166 I CA 2.037 63.323 61.300 -0.024 0.000 1.365 166 I CB -0.435 37.563 38.000 -0.003 0.000 1.049 166 I HN 0.567 nan 8.210 nan 0.000 0.439 167 L N -1.670 119.563 121.223 0.017 0.000 2.808 167 L HA 0.360 4.700 4.340 -0.000 0.000 0.246 167 L C 0.391 177.290 176.870 0.048 0.000 1.153 167 L CA 0.035 54.900 54.840 0.042 0.000 0.956 167 L CB -1.393 40.675 42.059 0.016 0.000 1.270 167 L HN -0.002 nan 8.230 nan 0.000 0.528 168 D N 1.830 122.264 120.400 0.058 0.000 2.374 168 D HA 0.102 4.742 4.640 -0.000 0.000 0.240 168 D C 1.071 177.446 176.300 0.125 0.000 1.229 168 D CA 0.189 54.231 54.000 0.070 0.000 0.895 168 D CB 1.153 41.979 40.800 0.044 0.000 1.046 168 D HN 0.147 nan 8.370 nan 0.000 0.498 169 K N 2.217 122.662 120.400 0.076 0.000 2.160 169 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 169 K C 1.005 177.639 176.600 0.057 0.000 1.047 169 K CA 1.274 57.598 56.287 0.061 0.000 0.930 169 K CB 0.214 32.736 32.500 0.036 0.000 0.720 169 K HN 0.480 nan 8.250 nan 0.000 0.450 170 D N -0.261 120.178 120.400 0.066 0.000 2.183 170 D HA -0.151 4.489 4.640 -0.000 0.000 0.203 170 D C 1.729 178.071 176.300 0.070 0.000 0.969 170 D CA 0.932 54.964 54.000 0.053 0.000 0.842 170 D CB -0.092 40.737 40.800 0.049 0.000 0.957 170 D HN 0.267 nan 8.370 nan 0.000 0.484 171 Y N 1.718 122.012 120.300 -0.009 0.000 2.184 171 Y HA -0.081 4.469 4.550 -0.000 0.000 0.290 171 Y C 2.202 178.097 175.900 -0.008 0.000 1.129 171 Y CA 1.059 59.152 58.100 -0.011 0.000 1.144 171 Y CB -0.477 37.974 38.460 -0.015 0.000 0.995 171 Y HN -0.168 nan 8.280 nan 0.000 0.513 172 L N 0.149 121.336 121.223 -0.060 0.000 2.012 172 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 172 L C 2.772 179.547 176.870 -0.159 0.000 1.073 172 L CA 1.941 56.692 54.840 -0.149 0.000 0.748 172 L CB -0.633 41.434 42.059 0.014 0.000 0.891 172 L HN 0.180 nan 8.230 nan 0.000 0.431 173 R N 0.117 120.568 120.500 -0.081 0.000 2.094 173 R HA -0.220 4.120 4.340 -0.000 0.000 0.239 173 R C 2.535 178.779 176.300 -0.092 0.000 1.137 173 R CA 2.036 58.098 56.100 -0.064 0.000 0.943 173 R CB -0.351 29.931 30.300 -0.029 0.000 0.850 173 R HN 0.356 nan 8.270 nan 0.000 0.433 174 S N -0.321 115.313 115.700 -0.109 0.000 2.555 174 S HA -0.031 4.439 4.470 -0.000 0.000 0.230 174 S C 1.803 176.305 174.600 -0.164 0.000 0.978 174 S CA 0.475 58.609 58.200 -0.108 0.000 0.934 174 S CB -0.091 63.065 63.200 -0.074 0.000 0.766 174 S HN 0.401 nan 8.310 nan 0.000 0.533 175 L N 0.921 121.990 121.223 -0.256 0.000 2.162 175 L HA 0.092 4.432 4.340 -0.000 0.000 0.205 175 L C 2.469 179.247 176.870 -0.154 0.000 1.086 175 L CA 0.665 55.341 54.840 -0.274 0.000 0.778 175 L CB -0.456 41.348 42.059 -0.425 0.000 0.928 175 L HN 0.376 nan 8.230 nan 0.000 0.446 176 N N 0.650 119.274 118.700 -0.126 0.000 2.223 176 N HA -0.165 4.575 4.740 -0.000 0.000 0.185 176 N C 0.932 176.405 175.510 -0.062 0.000 1.016 176 N CA 1.030 54.033 53.050 -0.079 0.000 0.863 176 N CB 0.066 38.516 38.487 -0.061 0.000 0.983 176 N HN 0.311 nan 8.380 nan 0.000 0.429 177 K N 0.661 121.022 120.400 -0.064 0.000 2.706 177 K HA 0.178 4.498 4.320 -0.000 0.000 0.217 177 K C 0.115 176.688 176.600 -0.046 0.000 1.019 177 K CA 0.139 56.398 56.287 -0.048 0.000 1.181 177 K CB 0.293 32.767 32.500 -0.043 0.000 0.940 177 K HN 0.119 nan 8.250 nan 0.000 0.491 178 L N 0.552 121.744 121.223 -0.052 0.000 2.256 178 L HA 0.471 4.811 4.340 -0.000 0.000 0.261 178 L C -2.227 174.621 176.870 -0.036 0.000 1.022 178 L CA -2.538 52.276 54.840 -0.043 0.000 0.828 178 L CB 1.277 43.306 42.059 -0.050 0.000 1.374 178 L HN -0.082 nan 8.230 nan 0.000 0.436 179 P HA 0.248 nan 4.420 nan 0.000 0.275 179 P C -0.682 176.601 177.300 -0.028 0.000 1.227 179 P CA -0.434 62.651 63.100 -0.026 0.000 0.781 179 P CB 0.538 32.225 31.700 -0.021 0.000 0.906 180 R N 1.289 121.774 120.500 -0.026 0.000 3.495 180 R HA 0.127 4.467 4.340 -0.000 0.000 0.243 180 R C 0.473 176.756 176.300 -0.028 0.000 0.964 180 R CA 0.102 56.186 56.100 -0.027 0.000 1.135 180 R CB -0.087 30.200 30.300 -0.022 0.000 0.939 180 R HN 0.493 nan 8.270 nan 0.000 0.467 181 Q N 0.893 120.676 119.800 -0.028 0.000 3.088 181 Q HA 0.145 4.485 4.340 -0.000 0.000 0.205 181 Q C -1.246 174.737 176.000 -0.029 0.000 0.782 181 Q CA -0.272 55.513 55.803 -0.031 0.000 0.897 181 Q CB 0.665 29.380 28.738 -0.039 0.000 1.495 181 Q HN 0.574 nan 8.270 nan 0.000 0.459 182 L N 0.671 121.880 121.223 -0.023 0.000 2.529 182 L HA 0.423 4.763 4.340 -0.000 0.000 0.287 182 L C -1.979 174.878 176.870 -0.022 0.000 1.241 182 L CA -1.333 53.495 54.840 -0.020 0.000 0.857 182 L CB -0.755 41.295 42.059 -0.016 0.000 1.113 182 L HN 0.299 nan 8.230 nan 0.000 0.504 183 P HA 0.026 nan 4.420 nan 0.000 0.257 183 P C -0.466 176.822 177.300 -0.020 0.000 1.162 183 P CA 0.359 63.448 63.100 -0.018 0.000 0.762 183 P CB 0.337 32.031 31.700 -0.011 0.000 0.753 184 L N 4.416 125.623 121.223 -0.027 0.000 2.283 184 L HA 0.096 4.436 4.340 -0.000 0.000 0.287 184 L C 0.895 177.752 176.870 -0.021 0.000 1.073 184 L CA -0.627 54.197 54.840 -0.027 0.000 0.822 184 L CB 0.274 42.310 42.059 -0.039 0.000 1.186 184 L HN 0.346 nan 8.230 nan 0.000 0.436 185 E N 3.165 123.355 120.200 -0.017 0.000 2.492 185 E HA 0.003 4.353 4.350 -0.000 0.000 0.266 185 E C -0.533 176.059 176.600 -0.013 0.000 1.047 185 E CA 0.116 56.508 56.400 -0.013 0.000 0.968 185 E CB 0.799 30.493 29.700 -0.011 0.000 0.960 185 E HN 0.235 nan 8.360 nan 0.000 0.452 186 V N 2.290 122.198 119.914 -0.011 0.000 2.435 186 V HA 0.056 4.176 4.120 -0.000 0.000 0.290 186 V C 0.172 176.261 176.094 -0.008 0.000 1.030 186 V CA -0.759 61.535 62.300 -0.009 0.000 0.881 186 V CB 1.695 33.512 31.823 -0.010 0.000 0.983 186 V HN 0.472 nan 8.190 nan 0.000 0.445 187 D N 4.301 124.697 120.400 -0.006 0.000 2.422 187 D HA 0.245 4.885 4.640 -0.000 0.000 0.227 187 D C 0.569 176.867 176.300 -0.003 0.000 1.190 187 D CA 0.056 54.054 54.000 -0.004 0.000 0.905 187 D CB 0.823 41.621 40.800 -0.003 0.000 1.034 187 D HN 0.473 nan 8.370 nan 0.000 0.507 188 L N 2.841 124.061 121.223 -0.004 0.000 2.653 188 L HA 0.048 4.388 4.340 -0.000 0.000 0.232 188 L C 1.935 178.804 176.870 -0.003 0.000 1.169 188 L CA 0.039 54.877 54.840 -0.004 0.000 0.951 188 L CB -0.184 41.872 42.059 -0.005 0.000 1.181 188 L HN 0.323 nan 8.230 nan 0.000 0.460 189 T N -2.978 111.575 114.554 -0.002 0.000 2.812 189 T HA -0.117 4.233 4.350 -0.000 0.000 0.264 189 T C 1.583 176.283 174.700 -0.001 0.000 1.042 189 T CA 0.695 62.794 62.100 -0.002 0.000 1.140 189 T CB -0.034 68.833 68.868 -0.002 0.000 0.870 189 T HN 0.166 nan 8.240 nan 0.000 0.445 190 K N 1.793 122.193 120.400 0.000 0.000 2.520 190 K HA 0.500 4.820 4.320 -0.000 0.000 0.205 190 K C 0.685 177.285 176.600 0.001 0.000 1.035 190 K CA -0.250 56.037 56.287 0.001 0.000 1.188 190 K CB 0.018 32.519 32.500 0.003 0.000 0.894 190 K HN 0.444 nan 8.250 nan 0.000 0.497 191 A N 1.910 124.730 122.820 -0.000 0.000 2.448 191 A HA 0.013 4.333 4.320 -0.000 0.000 0.239 191 A C 0.234 177.817 177.584 -0.002 0.000 1.080 191 A CA 0.021 52.057 52.037 -0.001 0.000 0.779 191 A CB 0.227 19.226 19.000 -0.003 0.000 1.026 191 A HN 0.242 nan 8.150 nan 0.000 0.499 192 K N 0.430 120.829 120.400 -0.003 0.000 2.249 192 K HA 0.295 4.615 4.320 -0.000 0.000 0.280 192 K C 0.549 177.146 176.600 -0.005 0.000 1.033 192 K CA -0.314 55.971 56.287 -0.004 0.000 0.946 192 K CB 0.321 32.817 32.500 -0.005 0.000 1.005 192 K HN 0.792 nan 8.250 nan 0.000 0.469 193 R N 2.410 122.906 120.500 -0.006 0.000 2.539 193 R HA 0.169 4.509 4.340 -0.000 0.000 0.342 193 R C -0.371 175.924 176.300 -0.007 0.000 0.941 193 R CA -0.409 55.688 56.100 -0.006 0.000 1.146 193 R CB 0.697 30.994 30.300 -0.006 0.000 1.541 193 R HN 0.520 nan 8.270 nan 0.000 0.525 194 Q N 0.321 120.116 119.800 -0.008 0.000 2.418 194 Q HA 0.244 4.584 4.340 -0.000 0.000 0.282 194 Q C -0.796 175.197 176.000 -0.010 0.000 1.044 194 Q CA -0.870 54.927 55.803 -0.009 0.000 0.813 194 Q CB 2.370 31.102 28.738 -0.009 0.000 1.428 194 Q HN -0.140 nan 8.270 nan 0.000 0.402 195 D N 0.263 120.656 120.400 -0.011 0.000 2.149 195 D HA -0.060 4.580 4.640 -0.000 0.000 0.201 195 D C 0.651 176.942 176.300 -0.014 0.000 0.972 195 D CA 0.744 54.736 54.000 -0.013 0.000 0.835 195 D CB 0.266 41.058 40.800 -0.013 0.000 0.966 195 D HN 0.315 nan 8.370 nan 0.000 0.476 196 L N 2.023 123.238 121.223 -0.013 0.000 2.640 196 L HA -0.096 4.244 4.340 -0.000 0.000 0.280 196 L C 0.087 176.949 176.870 -0.013 0.000 1.229 196 L CA 1.023 55.855 54.840 -0.014 0.000 0.919 196 L CB 0.331 42.382 42.059 -0.013 0.000 1.168 196 L HN -0.057 nan 8.230 nan 0.000 0.496 197 E N 6.723 126.915 120.200 -0.013 0.000 2.916 197 E HA 0.218 4.568 4.350 -0.000 0.000 0.217 197 E C -1.776 174.820 176.600 -0.007 0.000 1.100 197 E CA -1.610 54.783 56.400 -0.012 0.000 0.891 197 E CB 1.208 30.898 29.700 -0.018 0.000 1.311 197 E HN 0.457 nan 8.360 nan 0.000 0.421 198 P HA -0.207 nan 4.420 nan 0.000 0.217 198 P C 1.396 178.698 177.300 0.004 0.000 1.158 198 P CA 1.364 64.462 63.100 -0.004 0.000 0.887 198 P CB 0.425 32.121 31.700 -0.006 0.000 0.792 199 S N -0.891 114.813 115.700 0.007 0.000 2.356 199 S HA -0.116 4.354 4.470 -0.000 0.000 0.223 199 S C 1.994 176.607 174.600 0.022 0.000 1.032 199 S CA 1.453 59.662 58.200 0.016 0.000 1.005 199 S CB -1.232 61.977 63.200 0.016 0.000 0.867 199 S HN -0.040 nan 8.310 nan 0.000 0.449 200 V N 1.820 121.743 119.914 0.014 0.000 2.343 200 V HA -0.149 3.971 4.120 -0.000 0.000 0.247 200 V C 2.568 178.680 176.094 0.029 0.000 1.051 200 V CA 1.864 64.174 62.300 0.017 0.000 1.036 200 V CB -0.731 31.089 31.823 -0.006 0.000 0.654 200 V HN 0.331 nan 8.190 nan 0.000 0.451 201 E N 0.453 120.666 120.200 0.021 0.000 2.110 201 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 201 E C 2.200 178.833 176.600 0.055 0.000 0.988 201 E CA 1.555 57.972 56.400 0.028 0.000 0.804 201 E CB -0.209 29.491 29.700 0.001 0.000 0.745 201 E HN 0.658 nan 8.360 nan 0.000 0.458 202 E N -0.509 119.720 120.200 0.048 0.000 2.015 202 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 202 E C 2.004 178.669 176.600 0.107 0.000 0.991 202 E CA 0.895 57.342 56.400 0.077 0.000 0.802 202 E CB -0.232 29.499 29.700 0.051 0.000 0.759 202 E HN 0.312 nan 8.360 nan 0.000 0.447 203 A N 1.444 124.309 122.820 0.075 0.000 1.986 203 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 203 A C 2.063 179.694 177.584 0.078 0.000 1.171 203 A CA 1.428 53.507 52.037 0.070 0.000 0.640 203 A CB -0.487 18.548 19.000 0.059 0.000 0.811 203 A HN 0.086 nan 8.150 nan 0.000 0.451 204 R N -2.458 118.096 120.500 0.091 0.000 2.073 204 R HA -0.120 4.220 4.340 -0.000 0.000 0.229 204 R C 2.033 178.403 176.300 0.117 0.000 1.120 204 R CA 1.497 57.651 56.100 0.091 0.000 0.967 204 R CB -0.365 29.988 30.300 0.088 0.000 0.862 204 R HN 0.635 nan 8.270 nan 0.000 0.436 205 Y N 1.690 121.996 120.300 0.010 0.000 2.181 205 Y HA -0.158 4.392 4.550 -0.000 0.000 0.288 205 Y C 1.589 177.495 175.900 0.010 0.000 1.146 205 Y CA 1.619 59.725 58.100 0.009 0.000 1.164 205 Y CB -0.182 38.282 38.460 0.007 0.000 0.982 205 Y HN 0.087 nan 8.280 nan 0.000 0.515 206 N N -0.678 118.048 118.700 0.043 0.000 2.520 206 N HA -0.113 4.627 4.740 -0.000 0.000 0.185 206 N C 1.937 177.417 175.510 -0.050 0.000 1.068 206 N CA 1.142 54.177 53.050 -0.025 0.000 0.911 206 N CB -0.395 38.113 38.487 0.035 0.000 0.961 206 N HN 0.484 nan 8.380 nan 0.000 0.446 207 S N -1.293 114.386 115.700 -0.035 0.000 2.439 207 S HA -0.001 4.469 4.470 -0.000 0.000 0.224 207 S C 2.119 176.683 174.600 -0.059 0.000 1.029 207 S CA 0.154 58.338 58.200 -0.027 0.000 0.946 207 S CB -0.593 62.612 63.200 0.007 0.000 0.797 207 S HN 0.326 nan 8.310 nan 0.000 0.504 208 C N 2.232 121.470 119.300 -0.104 0.000 2.411 208 C HA 0.106 4.566 4.460 -0.000 0.000 0.279 208 C C 1.920 176.831 174.990 -0.131 0.000 1.288 208 C CA 0.009 58.953 59.018 -0.123 0.000 1.764 208 C CB -1.376 26.248 27.740 -0.194 0.000 1.974 208 C HN 0.580 nan 8.230 nan 0.000 0.498 209 R N 0.000 120.404 120.500 -0.160 0.000 2.786 209 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 209 R CA 0.000 56.025 56.100 -0.125 0.000 0.921 209 R CB 0.000 30.224 30.300 -0.127 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535