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_H 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 0.000 176.847 176.870 -0.039 0.000 1.165 24 L CA 0.000 54.817 54.840 -0.039 0.000 0.813 24 L CB 0.000 42.038 42.059 -0.035 0.000 0.961 25 C N -1.896 117.391 119.300 -0.021 0.000 2.644 25 C HA 0.496 4.956 4.460 -0.000 0.000 0.330 25 C C 1.169 176.159 174.990 0.001 0.000 1.606 25 C CA -0.933 58.092 59.018 0.012 0.000 2.115 25 C CB -0.190 27.571 27.740 0.035 0.000 1.990 25 C HN 0.384 nan 8.230 nan 0.000 0.581 26 F N 1.451 121.362 119.950 -0.065 0.000 2.607 26 F HA 0.425 4.952 4.527 -0.000 0.000 0.374 26 F C 1.499 177.263 175.800 -0.060 0.000 1.104 26 F CA 2.125 60.080 58.000 -0.074 0.000 1.296 26 F CB 0.089 39.043 39.000 -0.076 0.000 1.085 26 F HN 1.265 nan 8.300 nan 0.000 0.584 27 G N 3.971 112.332 108.800 -0.732 0.000 2.217 27 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.246 27 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.246 27 G C 0.653 175.414 174.900 -0.230 0.000 0.990 27 G CA 0.424 45.298 45.100 -0.378 0.000 0.627 27 G HN 0.636 nan 8.290 nan 0.000 0.522 28 Q N -0.645 119.026 119.800 -0.216 0.000 2.149 28 Q HA 0.364 4.704 4.340 -0.000 0.000 0.221 28 Q C 0.742 176.644 176.000 -0.164 0.000 0.807 28 Q CA -0.167 55.550 55.803 -0.145 0.000 1.000 28 Q CB 1.033 29.719 28.738 -0.087 0.000 1.157 28 Q HN 0.524 nan 8.270 nan 0.000 0.487 29 C N 1.232 120.384 119.300 -0.246 0.000 2.500 29 C HA 0.346 4.806 4.460 -0.000 0.000 0.367 29 C C 0.256 175.093 174.990 -0.255 0.000 1.283 29 C CA -0.247 58.621 59.018 -0.251 0.000 2.456 29 C CB 0.829 28.365 27.740 -0.340 0.000 2.457 29 C HN 0.399 nan 8.230 nan 0.000 0.632 30 Q N 0.283 119.957 119.800 -0.209 0.000 2.337 30 Q HA 0.388 4.728 4.340 -0.000 0.000 0.270 30 Q C -1.706 174.216 176.000 -0.131 0.000 1.043 30 Q CA -0.431 55.288 55.803 -0.139 0.000 0.794 30 Q CB 1.135 29.836 28.738 -0.062 0.000 1.281 30 Q HN 0.748 nan 8.270 nan 0.000 0.446 31 Y N 1.399 121.704 120.300 0.007 0.000 2.511 31 Y HA 0.024 4.574 4.550 -0.000 0.000 0.332 31 Y C 1.175 177.108 175.900 0.056 0.000 1.177 31 Y CA 0.481 58.613 58.100 0.053 0.000 1.422 31 Y CB 0.896 39.432 38.460 0.126 0.000 1.271 31 Y HN 0.544 nan 8.280 nan 0.000 0.550 32 T N -0.586 114.107 114.554 0.231 0.000 2.899 32 T HA 0.337 4.687 4.350 -0.000 0.000 0.295 32 T C 1.259 176.076 174.700 0.196 0.000 1.033 32 T CA -0.396 61.795 62.100 0.152 0.000 1.084 32 T CB 1.433 70.368 68.868 0.112 0.000 0.979 32 T HN 0.797 nan 8.240 nan 0.000 0.532 33 A N 0.752 123.659 122.820 0.145 0.000 1.917 33 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 33 A C 2.315 180.009 177.584 0.183 0.000 1.182 33 A CA 1.984 54.127 52.037 0.177 0.000 0.633 33 A CB -1.093 17.974 19.000 0.112 0.000 0.819 33 A HN 1.032 nan 8.150 nan 0.000 0.448 34 E N -0.712 119.559 120.200 0.119 0.000 2.051 34 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 34 E C 2.110 178.749 176.600 0.064 0.000 0.991 34 E CA 1.393 57.840 56.400 0.077 0.000 0.799 34 E CB -0.146 29.589 29.700 0.058 0.000 0.748 34 E HN 0.779 nan 8.360 nan 0.000 0.449 35 E N -0.563 119.703 120.200 0.110 0.000 2.072 35 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 35 E C 2.042 178.639 176.600 -0.004 0.000 0.985 35 E CA 1.065 57.523 56.400 0.097 0.000 0.801 35 E CB -0.272 29.568 29.700 0.233 0.000 0.750 35 E HN 0.323 nan 8.360 nan 0.000 0.452 36 Y N 1.609 121.902 120.300 -0.010 0.000 2.081 36 Y HA -0.315 4.235 4.550 -0.000 0.000 0.280 36 Y C 2.322 178.167 175.900 -0.092 0.000 1.163 36 Y CA 2.449 60.477 58.100 -0.120 0.000 1.135 36 Y CB -0.644 37.801 38.460 -0.024 0.000 0.970 36 Y HN 0.069 nan 8.280 nan 0.000 0.498 37 Q N 0.145 119.693 119.800 -0.421 0.000 2.061 37 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 37 Q C 2.400 178.197 176.000 -0.340 0.000 0.984 37 Q CA 1.779 57.321 55.803 -0.435 0.000 0.846 37 Q CB -0.441 28.244 28.738 -0.088 0.000 0.902 37 Q HN 0.645 nan 8.270 nan 0.000 0.421 38 A N 0.807 123.500 122.820 -0.211 0.000 1.883 38 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 38 A C 1.990 179.445 177.584 -0.216 0.000 1.186 38 A CA 1.526 53.464 52.037 -0.164 0.000 0.624 38 A CB -0.703 18.238 19.000 -0.099 0.000 0.822 38 A HN 0.480 nan 8.150 nan 0.000 0.444 39 I N -1.105 119.302 120.570 -0.273 0.000 2.252 39 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 39 I C 2.793 178.735 176.117 -0.291 0.000 1.102 39 I CA 1.084 62.214 61.300 -0.283 0.000 1.385 39 I CB -0.346 37.480 38.000 -0.291 0.000 1.064 39 I HN 0.326 nan 8.210 nan 0.000 0.414 40 Q N 1.346 120.893 119.800 -0.421 0.000 2.077 40 Q HA -0.247 4.093 4.340 -0.000 0.000 0.206 40 Q C 2.167 178.040 176.000 -0.210 0.000 0.989 40 Q CA 1.875 57.473 55.803 -0.342 0.000 0.853 40 Q CB -0.143 28.273 28.738 -0.536 0.000 0.907 40 Q HN 0.495 nan 8.270 nan 0.000 0.418 41 K N -0.359 119.914 120.400 -0.212 0.000 2.001 41 K HA -0.062 4.257 4.320 -0.000 0.000 0.208 41 K C 2.092 178.614 176.600 -0.130 0.000 1.048 41 K CA 1.149 57.351 56.287 -0.141 0.000 0.932 41 K CB -0.262 32.164 32.500 -0.123 0.000 0.715 41 K HN 0.166 nan 8.250 nan 0.000 0.437 42 A N 1.512 124.241 122.820 -0.151 0.000 1.948 42 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 42 A C 2.099 179.588 177.584 -0.158 0.000 1.177 42 A CA 1.425 53.372 52.037 -0.150 0.000 0.636 42 A CB -0.787 18.108 19.000 -0.176 0.000 0.815 42 A HN 0.202 nan 8.150 nan 0.000 0.449 43 L N -1.194 119.932 121.223 -0.162 0.000 2.265 43 L HA -0.163 4.177 4.340 -0.000 0.000 0.215 43 L C 2.747 179.551 176.870 -0.109 0.000 1.117 43 L CA 0.952 55.710 54.840 -0.136 0.000 0.782 43 L CB -0.403 41.606 42.059 -0.083 0.000 0.914 43 L HN 0.384 nan 8.230 nan 0.000 0.441 44 R N -0.118 120.323 120.500 -0.099 0.000 2.115 44 R HA -0.063 4.277 4.340 -0.000 0.000 0.230 44 R C 0.601 176.848 176.300 -0.089 0.000 1.111 44 R CA 0.335 56.386 56.100 -0.082 0.000 0.976 44 R CB -0.190 30.070 30.300 -0.067 0.000 0.870 44 R HN 0.488 nan 8.270 nan 0.000 0.445 45 Q N 1.478 121.222 119.800 -0.094 0.000 2.333 45 Q HA -0.025 4.315 4.340 -0.000 0.000 0.299 45 Q C -0.181 175.756 176.000 -0.106 0.000 1.067 45 Q CA 0.568 56.321 55.803 -0.084 0.000 0.943 45 Q CB 0.459 29.146 28.738 -0.084 0.000 1.233 45 Q HN 0.078 nan 8.270 nan 0.000 0.401 46 R N 1.944 122.403 120.500 -0.068 0.000 2.532 46 R HA 0.452 4.792 4.340 -0.000 0.000 0.272 46 R C -0.119 176.165 176.300 -0.027 0.000 1.032 46 R CA -0.590 55.455 56.100 -0.092 0.000 1.089 46 R CB 0.469 30.794 30.300 0.041 0.000 1.098 46 R HN 0.543 nan 8.270 nan 0.000 0.526 47 L N -0.521 120.684 121.223 -0.031 0.000 2.343 47 L HA 0.563 4.903 4.340 -0.000 0.000 0.275 47 L C 0.887 177.908 176.870 0.251 0.000 1.056 47 L CA -1.018 53.839 54.840 0.027 0.000 0.804 47 L CB 0.829 42.716 42.059 -0.286 0.000 1.203 47 L HN 0.580 nan 8.230 nan 0.000 0.440 48 G N 1.183 110.152 108.800 0.282 0.000 2.716 48 G HA2 0.248 4.208 3.960 -0.000 0.000 0.251 48 G HA3 0.248 4.208 3.960 -0.000 0.000 0.251 48 G C -1.798 173.213 174.900 0.184 0.000 1.224 48 G CA -0.882 44.341 45.100 0.205 0.000 0.891 48 G HN 0.599 nan 8.290 nan 0.000 0.561 49 P HA -0.066 nan 4.420 nan 0.000 0.222 49 P C 1.615 178.905 177.300 -0.017 0.000 1.147 49 P CA 1.092 64.198 63.100 0.010 0.000 0.790 49 P CB 0.185 31.869 31.700 -0.028 0.000 0.780 50 E N -1.407 118.755 120.200 -0.062 0.000 2.472 50 E HA -0.176 4.174 4.350 -0.000 0.000 0.200 50 E C 1.026 177.441 176.600 -0.309 0.000 1.046 50 E CA 1.188 57.469 56.400 -0.198 0.000 0.871 50 E CB -0.969 28.564 29.700 -0.279 0.000 0.806 50 E HN 0.425 nan 8.360 nan 0.000 0.533 51 Y N 0.611 120.887 120.300 -0.041 0.000 2.500 51 Y HA 0.155 4.705 4.550 -0.000 0.000 0.284 51 Y C 1.227 177.070 175.900 -0.096 0.000 1.118 51 Y CA -0.413 57.649 58.100 -0.064 0.000 1.241 51 Y CB 0.508 38.941 38.460 -0.045 0.000 1.171 51 Y HN -0.093 nan 8.280 nan 0.000 0.540 52 I N 1.449 122.065 120.570 0.077 0.000 2.474 52 I HA 0.150 4.320 4.170 -0.000 0.000 0.287 52 I C 0.459 176.488 176.117 -0.146 0.000 1.048 52 I CA -0.208 61.074 61.300 -0.029 0.000 1.383 52 I CB 0.320 38.334 38.000 0.024 0.000 1.412 52 I HN 0.035 nan 8.210 nan 0.000 0.531 53 S N 4.012 119.514 115.700 -0.329 0.000 2.704 53 S HA 0.913 5.383 4.470 -0.000 0.000 0.296 53 S C -0.405 173.934 174.600 -0.435 0.000 1.138 53 S CA -0.699 57.267 58.200 -0.391 0.000 0.875 53 S CB 2.262 65.174 63.200 -0.479 0.000 1.151 53 S HN 0.722 nan 8.310 nan 0.000 0.500 54 S N -0.375 115.215 115.700 -0.183 0.000 2.607 54 S HA 0.893 5.363 4.470 -0.000 0.000 0.273 54 S C -0.961 173.781 174.600 0.236 0.000 1.148 54 S CA -1.207 57.035 58.200 0.070 0.000 0.833 54 S CB 1.718 64.944 63.200 0.044 0.000 1.130 54 S HN 1.246 nan 8.310 nan 0.000 0.470 55 R N -0.331 120.327 120.500 0.262 0.000 2.817 55 R HA 0.687 5.027 4.340 -0.000 0.000 0.268 55 R C -1.325 175.040 176.300 0.108 0.000 1.027 55 R CA -1.116 55.094 56.100 0.182 0.000 0.928 55 R CB 0.831 31.234 30.300 0.171 0.000 1.228 55 R HN 0.484 nan 8.270 nan 0.000 0.469 56 M N 1.881 121.526 119.600 0.074 0.000 2.084 56 M HA 0.397 4.877 4.480 -0.000 0.000 0.351 56 M C -0.164 176.163 176.300 0.045 0.000 1.240 56 M CA -0.724 54.608 55.300 0.054 0.000 1.083 56 M CB 1.051 33.678 32.600 0.043 0.000 1.593 56 M HN 0.889 nan 8.290 nan 0.000 0.463 57 A N 2.984 125.829 122.820 0.042 0.000 2.346 57 A HA 0.566 4.886 4.320 -0.000 0.000 0.252 57 A C 1.353 178.956 177.584 0.031 0.000 1.089 57 A CA 0.173 52.231 52.037 0.034 0.000 0.797 57 A CB -0.117 18.902 19.000 0.032 0.000 1.047 57 A HN 0.988 nan 8.150 nan 0.000 0.494 58 G N 0.360 109.179 108.800 0.031 0.000 2.450 58 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.220 58 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.220 58 G C 1.158 176.073 174.900 0.025 0.000 1.130 58 G CA 1.091 46.209 45.100 0.030 0.000 0.760 58 G HN 1.316 nan 8.290 nan 0.000 0.557 59 G N 0.054 108.868 108.800 0.022 0.000 3.094 59 G HA2 0.374 4.334 3.960 -0.000 0.000 0.208 59 G HA3 0.374 4.334 3.960 -0.000 0.000 0.208 59 G C 1.200 176.111 174.900 0.019 0.000 1.189 59 G CA 0.446 45.556 45.100 0.018 0.000 0.856 59 G HN 1.314 nan 8.290 nan 0.000 0.510 60 G N -0.132 108.681 108.800 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 0.569 45.682 45.100 0.022 0.000 0.887 60 G HN 1.053 nan 8.290 nan 0.000 0.505 61 Q N -1.139 118.677 119.800 0.026 0.000 2.356 61 Q HA 0.662 5.002 4.340 -0.000 0.000 0.270 61 Q C -0.096 175.925 176.000 0.036 0.000 1.058 61 Q CA -1.245 54.574 55.803 0.027 0.000 0.802 61 Q CB 2.102 30.855 28.738 0.024 0.000 1.303 61 Q HN 0.178 nan 8.270 nan 0.000 0.444 62 K N 1.550 121.972 120.400 0.036 0.000 2.489 62 K HA 0.199 4.519 4.320 -0.000 0.000 0.278 62 K C -1.152 175.485 176.600 0.062 0.000 1.000 62 K CA -0.017 56.299 56.287 0.048 0.000 1.012 62 K CB 0.611 33.133 32.500 0.036 0.000 0.903 62 K HN 0.537 nan 8.250 nan 0.000 0.485 63 V N 5.098 125.068 119.914 0.093 0.000 2.482 63 V HA 0.180 4.300 4.120 -0.000 0.000 0.295 63 V C -0.368 175.840 176.094 0.191 0.000 1.026 63 V CA -1.005 61.367 62.300 0.119 0.000 0.856 63 V CB 1.415 33.303 31.823 0.108 0.000 1.001 63 V HN 0.913 nan 8.190 nan 0.000 0.424 64 C N 5.299 124.693 119.300 0.158 0.000 2.459 64 C HA 0.881 5.341 4.460 -0.000 0.000 0.374 64 C C -0.219 174.921 174.990 0.251 0.000 1.241 64 C CA -0.494 58.611 59.018 0.145 0.000 2.352 64 C CB 0.091 27.882 27.740 0.085 0.000 2.490 64 C HN 0.957 nan 8.230 nan 0.000 0.583 65 Y N -0.778 119.550 120.300 0.047 0.000 2.741 65 Y HA 0.749 5.299 4.550 -0.000 0.000 0.339 65 Y C -1.490 174.432 175.900 0.037 0.000 1.226 65 Y CA -1.488 56.633 58.100 0.037 0.000 1.072 65 Y CB 0.328 38.806 38.460 0.029 0.000 1.331 65 Y HN 0.495 nan 8.280 nan 0.000 0.453 66 I N 2.140 122.789 120.570 0.132 0.000 2.441 66 I HA 0.346 4.516 4.170 -0.000 0.000 0.295 66 I C -0.508 175.692 176.117 0.138 0.000 0.994 66 I CA -0.920 60.392 61.300 0.020 0.000 1.144 66 I CB 1.854 39.863 38.000 0.015 0.000 1.314 66 I HN 0.605 nan 8.210 nan 0.000 0.445 67 E N 3.358 123.569 120.200 0.018 0.000 2.360 67 E HA 0.106 4.456 4.350 -0.000 0.000 0.269 67 E C 1.079 177.654 176.600 -0.041 0.000 1.022 67 E CA 0.005 56.449 56.400 0.073 0.000 0.887 67 E CB 1.233 30.937 29.700 0.006 0.000 0.990 67 E HN 0.864 nan 8.360 nan 0.000 0.426 68 G N 3.197 112.038 108.800 0.068 0.000 2.556 68 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.220 68 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.220 68 G C 1.274 176.199 174.900 0.040 0.000 1.156 68 G CA 1.452 46.587 45.100 0.058 0.000 0.766 68 G HN 0.834 nan 8.290 nan 0.000 0.583 69 H N 0.168 119.288 119.070 0.083 0.000 2.456 69 H HA 0.099 4.655 4.556 -0.000 0.000 0.296 69 H C 2.339 177.715 175.328 0.080 0.000 1.079 69 H CA 1.085 57.181 56.048 0.080 0.000 1.322 69 H CB -0.281 29.523 29.762 0.070 0.000 1.388 69 H HN 0.288 nan 8.280 nan 0.000 0.538 70 R N 0.716 120.946 120.500 -0.449 0.000 2.073 70 R HA -0.011 4.329 4.340 -0.000 0.000 0.229 70 R C 2.642 178.918 176.300 -0.040 0.000 1.120 70 R CA 1.087 57.084 56.100 -0.172 0.000 0.967 70 R CB -0.302 29.916 30.300 -0.136 0.000 0.862 70 R HN 0.227 nan 8.270 nan 0.000 0.436 71 V N 1.720 121.589 119.914 -0.076 0.000 2.343 71 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 71 V C 2.395 178.414 176.094 -0.126 0.000 1.051 71 V CA 1.580 63.820 62.300 -0.101 0.000 1.036 71 V CB -0.419 31.354 31.823 -0.084 0.000 0.654 71 V HN 0.224 nan 8.190 nan 0.000 0.451 72 I N 0.440 120.988 120.570 -0.037 0.000 2.226 72 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 72 I C 2.369 178.516 176.117 0.051 0.000 1.100 72 I CA 1.472 62.791 61.300 0.032 0.000 1.374 72 I CB -0.446 37.668 38.000 0.190 0.000 1.057 72 I HN 0.359 nan 8.210 nan 0.000 0.413 73 N N 0.676 119.417 118.700 0.069 0.000 2.216 73 N HA -0.075 4.665 4.740 -0.000 0.000 0.183 73 N C 1.960 177.476 175.510 0.010 0.000 1.017 73 N CA 1.043 54.144 53.050 0.084 0.000 0.861 73 N CB -0.267 38.288 38.487 0.113 0.000 0.986 73 N HN 0.300 nan 8.380 nan 0.000 0.428 74 L N 0.774 121.963 121.223 -0.056 0.000 2.012 74 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 74 L C 2.398 179.119 176.870 -0.248 0.000 1.073 74 L CA 1.380 56.130 54.840 -0.149 0.000 0.748 74 L CB -0.493 41.434 42.059 -0.220 0.000 0.891 74 L HN 0.116 nan 8.230 nan 0.000 0.431 75 A N 0.043 122.661 122.820 -0.336 0.000 1.865 75 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 75 A C 2.056 179.480 177.584 -0.267 0.000 1.191 75 A CA 2.057 53.762 52.037 -0.554 0.000 0.623 75 A CB -0.682 17.542 19.000 -1.294 0.000 0.826 75 A HN 0.464 nan 8.150 nan 0.000 0.444 76 N N -0.071 118.655 118.700 0.043 0.000 2.149 76 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 76 N C 1.562 177.185 175.510 0.188 0.000 1.019 76 N CA 1.452 54.713 53.050 0.351 0.000 0.857 76 N CB -0.294 38.424 38.487 0.385 0.000 0.997 76 N HN 0.497 nan 8.380 nan 0.000 0.426 77 E N 0.282 120.510 120.200 0.047 0.000 2.158 77 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 77 E C 1.860 178.402 176.600 -0.096 0.000 0.982 77 E CA 0.350 56.754 56.400 0.006 0.000 0.823 77 E CB -0.185 29.510 29.700 -0.008 0.000 0.766 77 E HN 0.261 nan 8.360 nan 0.000 0.468 78 M N -0.332 119.103 119.600 -0.274 0.000 2.099 78 M HA -0.062 4.418 4.480 -0.000 0.000 0.262 78 M C 1.166 177.161 176.300 -0.508 0.000 1.067 78 M CA 1.549 56.519 55.300 -0.551 0.000 1.124 78 M CB -0.091 31.899 32.600 -1.017 0.000 1.353 78 M HN -0.006 nan 8.290 nan 0.000 0.410 79 F N -0.322 119.636 119.950 0.013 0.000 2.720 79 F HA 0.574 5.101 4.527 -0.000 0.000 0.301 79 F C 1.170 177.079 175.800 0.181 0.000 1.103 79 F CA 0.104 58.175 58.000 0.118 0.000 1.291 79 F CB -0.397 38.707 39.000 0.173 0.000 1.086 79 F HN 0.224 nan 8.300 nan 0.000 0.592 80 G N 0.359 109.362 108.800 0.338 0.000 2.712 80 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.686 80 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.686 80 G C 0.211 175.297 174.900 0.310 0.000 1.181 80 G CA -0.404 44.844 45.100 0.245 0.000 0.762 80 G HN 0.387 nan 8.290 nan 0.000 0.641 81 Y N -0.261 120.190 120.300 0.253 0.000 2.315 81 Y HA -0.128 4.422 4.550 -0.000 0.000 0.288 81 Y C 1.833 177.788 175.900 0.092 0.000 1.154 81 Y CA 1.947 60.170 58.100 0.205 0.000 1.229 81 Y CB -0.264 38.270 38.460 0.124 0.000 0.980 81 Y HN 0.698 nan 8.280 nan 0.000 0.540 82 N N -0.432 117.901 118.700 -0.613 0.000 2.273 82 N HA 0.270 5.009 4.740 -0.000 0.000 0.231 82 N C 1.273 176.790 175.510 0.011 0.000 1.134 82 N CA 0.209 53.028 53.050 -0.385 0.000 0.856 82 N CB 0.342 38.456 38.487 -0.621 0.000 1.068 82 N HN 0.354 nan 8.380 nan 0.000 0.510 83 G N 0.098 109.000 108.800 0.169 0.000 3.044 83 G HA2 0.098 4.058 3.960 -0.000 0.000 0.223 83 G HA3 0.098 4.058 3.960 -0.000 0.000 0.223 83 G C -0.242 174.919 174.900 0.434 0.000 1.123 83 G CA -0.375 44.918 45.100 0.322 0.000 0.765 83 G HN 0.487 nan 8.290 nan 0.000 0.546 84 W N -1.220 120.225 121.300 0.242 0.000 3.062 84 W HA 0.812 5.472 4.660 -0.000 0.000 0.336 84 W C -1.105 175.485 176.519 0.119 0.000 1.224 84 W CA -1.643 55.791 57.345 0.148 0.000 1.159 84 W CB 1.032 30.461 29.460 -0.052 0.000 1.454 84 W HN 0.239 nan 8.180 nan 0.000 0.569 85 A N 1.947 124.760 122.820 -0.012 0.000 2.599 85 A HA 0.824 5.144 4.320 -0.000 0.000 0.290 85 A C -1.496 176.156 177.584 0.114 0.000 1.101 85 A CA -0.634 51.195 52.037 -0.347 0.000 0.674 85 A CB 1.988 20.621 19.000 -0.613 0.000 1.277 85 A HN 1.350 nan 8.150 nan 0.000 0.419 86 H N -0.752 118.255 119.070 -0.105 0.000 3.046 86 H HA 0.823 5.379 4.556 -0.000 0.000 0.361 86 H C -1.215 174.123 175.328 0.017 0.000 1.235 86 H CA -0.077 56.020 56.048 0.081 0.000 1.146 86 H CB 1.283 31.189 29.762 0.240 0.000 1.859 86 H HN 1.261 nan 8.280 nan 0.000 0.548 87 S N 1.814 117.491 115.700 -0.037 0.000 2.627 87 S HA 0.626 5.096 4.470 -0.000 0.000 0.283 87 S C -0.615 174.006 174.600 0.034 0.000 1.127 87 S CA -1.005 57.135 58.200 -0.101 0.000 0.863 87 S CB 1.646 64.806 63.200 -0.065 0.000 1.121 87 S HN 0.540 nan 8.310 nan 0.000 0.479 88 I N 2.765 123.346 120.570 0.020 0.000 2.291 88 I HA 0.206 4.376 4.170 -0.000 0.000 0.290 88 I C 1.676 177.837 176.117 0.074 0.000 1.050 88 I CA -0.474 60.874 61.300 0.079 0.000 1.245 88 I CB 1.322 39.358 38.000 0.061 0.000 1.405 88 I HN 1.024 nan 8.210 nan 0.000 0.478 89 T N 2.008 116.628 114.554 0.110 0.000 2.867 89 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 89 T C 0.685 175.427 174.700 0.070 0.000 1.057 89 T CA 0.859 63.002 62.100 0.072 0.000 1.136 89 T CB 0.124 69.032 68.868 0.067 0.000 0.874 89 T HN 0.626 nan 8.240 nan 0.000 0.466 90 Q N -0.359 119.532 119.800 0.152 0.000 2.545 90 Q HA 0.316 4.656 4.340 -0.000 0.000 0.273 90 Q C -2.323 173.820 176.000 0.238 0.000 0.975 90 Q CA -0.653 55.241 55.803 0.151 0.000 0.876 90 Q CB 1.894 30.679 28.738 0.079 0.000 1.472 90 Q HN 0.434 nan 8.270 nan 0.000 0.389 91 Q N 2.835 122.718 119.800 0.139 0.000 2.304 91 Q HA 0.465 4.805 4.340 -0.000 0.000 0.270 91 Q C -1.822 174.221 176.000 0.071 0.000 1.035 91 Q CA -0.519 55.341 55.803 0.095 0.000 0.781 91 Q CB 1.654 30.406 28.738 0.024 0.000 1.261 91 Q HN 0.604 nan 8.270 nan 0.000 0.444 92 N N 3.292 122.035 118.700 0.072 0.000 2.346 92 N HA 0.290 5.030 4.740 -0.000 0.000 0.289 92 N C -1.464 174.034 175.510 -0.019 0.000 1.027 92 N CA -0.273 52.808 53.050 0.053 0.000 0.864 92 N CB 2.086 40.648 38.487 0.125 0.000 1.370 92 N HN 0.395 nan 8.380 nan 0.000 0.481 93 V N 4.002 123.896 119.914 -0.035 0.000 2.405 93 V HA 0.059 4.179 4.120 -0.000 0.000 0.264 93 V C 0.929 177.001 176.094 -0.037 0.000 1.048 93 V CA -0.200 62.046 62.300 -0.090 0.000 0.966 93 V CB 0.952 32.724 31.823 -0.085 0.000 1.015 93 V HN 0.649 nan 8.190 nan 0.000 0.477 94 D N 4.210 124.577 120.400 -0.055 0.000 2.144 94 D HA 0.013 4.653 4.640 -0.000 0.000 0.200 94 D C 0.175 176.621 176.300 0.243 0.000 0.978 94 D CA 1.739 55.812 54.000 0.123 0.000 0.833 94 D CB 0.140 41.104 40.800 0.273 0.000 0.961 94 D HN 0.607 nan 8.370 nan 0.000 0.470 95 F N -3.229 116.771 119.950 0.083 0.000 2.746 95 F HA 0.455 4.982 4.527 -0.000 0.000 0.311 95 F C -1.791 174.063 175.800 0.091 0.000 1.135 95 F CA -1.348 56.705 58.000 0.088 0.000 0.954 95 F CB 1.052 40.115 39.000 0.105 0.000 1.276 95 F HN -0.377 nan 8.300 nan 0.000 0.440 96 V N 2.593 122.685 119.914 0.296 0.000 2.439 96 V HA 0.384 4.504 4.120 -0.000 0.000 0.277 96 V C -1.375 174.955 176.094 0.394 0.000 1.008 96 V CA -0.416 62.030 62.300 0.243 0.000 0.846 96 V CB 1.138 33.015 31.823 0.090 0.000 1.031 96 V HN 0.746 nan 8.190 nan 0.000 0.441 97 D N 3.554 124.274 120.400 0.533 0.000 2.185 97 D HA 0.552 5.192 4.640 -0.000 0.000 0.247 97 D C -0.514 176.056 176.300 0.450 0.000 1.027 97 D CA -0.294 53.962 54.000 0.427 0.000 0.861 97 D CB 2.876 43.880 40.800 0.340 0.000 1.202 97 D HN 0.401 nan 8.370 nan 0.000 0.453 98 L N 2.096 123.470 121.223 0.253 0.000 2.318 98 L HA 0.376 4.716 4.340 -0.000 0.000 0.277 98 L C -0.139 176.749 176.870 0.030 0.000 1.008 98 L CA 0.007 54.845 54.840 -0.004 0.000 0.846 98 L CB 0.482 42.471 42.059 -0.117 0.000 1.220 98 L HN 0.276 nan 8.230 nan 0.000 0.423 99 N N 3.249 122.002 118.700 0.089 0.000 2.184 99 N HA 0.228 4.968 4.740 -0.000 0.000 0.206 99 N C -0.355 175.154 175.510 -0.002 0.000 1.151 99 N CA -0.033 53.024 53.050 0.012 0.000 0.878 99 N CB 0.384 38.803 38.487 -0.114 0.000 1.014 99 N HN 0.725 nan 8.380 nan 0.000 0.512 100 N N -1.217 117.480 118.700 -0.006 0.000 2.451 100 N HA 0.029 4.769 4.740 -0.000 0.000 0.233 100 N C 0.528 175.992 175.510 -0.075 0.000 1.718 100 N CA -0.176 52.863 53.050 -0.019 0.000 1.506 100 N CB 0.010 38.512 38.487 0.024 0.000 1.111 100 N HN -0.036 nan 8.380 nan 0.000 1.023 101 G N 0.285 109.034 108.800 -0.085 0.000 3.441 101 G HA2 0.312 4.272 3.960 -0.000 0.000 0.263 101 G HA3 0.312 4.272 3.960 -0.000 0.000 0.263 101 G C -0.183 174.577 174.900 -0.233 0.000 1.014 101 G CA -0.050 44.964 45.100 -0.143 0.000 0.833 101 G HN 0.111 nan 8.290 nan 0.000 0.514 102 K N 0.056 120.332 120.400 -0.207 0.000 2.208 102 K HA 0.640 4.960 4.320 -0.000 0.000 0.247 102 K C -1.415 174.964 176.600 -0.370 0.000 0.953 102 K CA -0.750 55.395 56.287 -0.237 0.000 0.837 102 K CB 2.047 34.494 32.500 -0.088 0.000 1.131 102 K HN 0.017 nan 8.250 nan 0.000 0.431 103 F N 1.203 121.034 119.950 -0.199 0.000 2.450 103 F HA 0.358 4.885 4.527 -0.000 0.000 0.332 103 F C -0.522 174.973 175.800 -0.509 0.000 1.093 103 F CA -0.665 57.235 58.000 -0.167 0.000 1.003 103 F CB 1.000 39.952 39.000 -0.079 0.000 1.151 103 F HN 0.327 nan 8.300 nan 0.000 0.474 104 Y N 2.075 122.577 120.300 0.338 0.000 2.338 104 Y HA 0.607 5.157 4.550 -0.000 0.000 0.328 104 Y C -0.688 175.433 175.900 0.368 0.000 0.965 104 Y CA -1.110 57.188 58.100 0.330 0.000 1.208 104 Y CB 1.566 40.222 38.460 0.326 0.000 1.132 104 Y HN 0.189 nan 8.280 nan 0.000 0.469 105 V N 2.497 122.502 119.914 0.151 0.000 2.588 105 V HA 0.837 4.957 4.120 -0.000 0.000 0.304 105 V C 0.063 175.874 176.094 -0.472 0.000 1.042 105 V CA -0.890 61.262 62.300 -0.248 0.000 0.877 105 V CB 2.006 33.724 31.823 -0.174 0.000 0.996 105 V HN 0.885 nan 8.190 nan 0.000 0.425 106 G N 2.968 111.097 108.800 -1.117 0.000 2.557 106 G HA2 0.665 4.625 3.960 -0.000 0.000 0.310 106 G HA3 0.665 4.625 3.960 -0.000 0.000 0.310 106 G C -1.389 173.135 174.900 -0.626 0.000 1.328 106 G CA -0.477 44.237 45.100 -0.644 0.000 0.945 106 G HN 0.552 nan 8.290 nan 0.000 0.494 107 V N 1.529 120.943 119.914 -0.834 0.000 2.709 107 V HA 0.576 4.696 4.120 -0.000 0.000 0.308 107 V C 0.143 175.644 176.094 -0.990 0.000 1.062 107 V CA -0.851 61.037 62.300 -0.686 0.000 0.901 107 V CB 1.716 33.291 31.823 -0.413 0.000 1.003 107 V HN 1.160 nan 8.190 nan 0.000 0.425 108 C N 2.390 121.377 119.300 -0.521 0.000 2.529 108 C HA 1.037 5.497 4.460 -0.000 0.000 0.329 108 C C 0.038 174.882 174.990 -0.243 0.000 1.194 108 C CA -0.676 58.121 59.018 -0.368 0.000 1.779 108 C CB 0.729 28.412 27.740 -0.095 0.000 2.322 108 C HN 1.284 nan 8.230 nan 0.000 0.500 109 A N 1.535 124.173 122.820 -0.304 0.000 2.449 109 A HA 0.854 5.174 4.320 -0.000 0.000 0.302 109 A C -1.375 176.013 177.584 -0.325 0.000 1.048 109 A CA -0.349 51.586 52.037 -0.171 0.000 0.708 109 A CB 0.796 19.750 19.000 -0.077 0.000 1.274 109 A HN 0.797 nan 8.150 nan 0.000 0.410 110 F N 1.626 121.605 119.950 0.049 0.000 2.402 110 F HA 0.539 5.066 4.527 -0.000 0.000 0.355 110 F C 0.041 175.889 175.800 0.081 0.000 1.123 110 F CA -0.540 57.500 58.000 0.066 0.000 1.021 110 F CB 2.112 41.145 39.000 0.056 0.000 1.160 110 F HN 0.266 nan 8.300 nan 0.000 0.451 111 V N 4.391 124.432 119.914 0.211 0.000 2.495 111 V HA 0.502 4.622 4.120 -0.000 0.000 0.298 111 V C -0.265 175.970 176.094 0.235 0.000 1.031 111 V CA -0.952 61.478 62.300 0.217 0.000 0.871 111 V CB 1.901 33.849 31.823 0.207 0.000 0.988 111 V HN 0.649 nan 8.190 nan 0.000 0.432 112 R N 2.888 123.527 120.500 0.233 0.000 2.343 112 R HA 0.708 5.048 4.340 -0.000 0.000 0.320 112 R C -1.220 175.259 176.300 0.299 0.000 0.956 112 R CA -0.325 55.917 56.100 0.236 0.000 0.836 112 R CB 1.858 32.248 30.300 0.150 0.000 1.151 112 R HN 0.584 nan 8.270 nan 0.000 0.450 113 V N 4.051 124.188 119.914 0.370 0.000 2.581 113 V HA 0.472 4.592 4.120 -0.000 0.000 0.303 113 V C -1.056 175.326 176.094 0.480 0.000 1.041 113 V CA -0.345 62.238 62.300 0.472 0.000 0.907 113 V CB 1.843 34.006 31.823 0.567 0.000 0.994 113 V HN 0.877 nan 8.190 nan 0.000 0.442 114 Q N 3.857 123.934 119.800 0.463 0.000 2.389 114 Q HA 0.523 4.863 4.340 -0.000 0.000 0.277 114 Q C -2.078 174.169 176.000 0.413 0.000 1.082 114 Q CA -0.838 55.229 55.803 0.439 0.000 0.810 114 Q CB 2.234 31.212 28.738 0.399 0.000 1.374 114 Q HN 0.701 nan 8.270 nan 0.000 0.422 115 L N 2.538 123.880 121.223 0.198 0.000 2.387 115 L HA 0.312 4.652 4.340 -0.000 0.000 0.266 115 L C 1.260 177.885 176.870 -0.408 0.000 1.059 115 L CA 0.174 54.998 54.840 -0.027 0.000 0.801 115 L CB 1.004 42.995 42.059 -0.113 0.000 1.223 115 L HN 0.769 nan 8.230 nan 0.000 0.456 116 K N -0.909 119.106 120.400 -0.640 0.000 2.442 116 K HA -0.177 4.143 4.320 -0.000 0.000 0.198 116 K C 0.732 176.867 176.600 -0.774 0.000 1.044 116 K CA 1.373 56.932 56.287 -1.214 0.000 0.948 116 K CB -0.029 32.102 32.500 -0.614 0.000 0.762 116 K HN 0.492 nan 8.250 nan 0.000 0.472 117 D N 0.338 120.439 120.400 -0.500 0.000 2.123 117 D HA -0.066 4.574 4.640 -0.000 0.000 0.200 117 D C 1.417 177.613 176.300 -0.173 0.000 0.976 117 D CA 2.122 55.951 54.000 -0.285 0.000 0.831 117 D CB 0.120 40.912 40.800 -0.014 0.000 0.974 117 D HN 0.474 nan 8.370 nan 0.000 0.469 118 G N -0.811 107.905 108.800 -0.140 0.000 2.253 118 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.209 118 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.209 118 G C 0.362 175.358 174.900 0.160 0.000 0.997 118 G CA 0.438 45.535 45.100 -0.006 0.000 0.640 118 G HN 0.604 nan 8.290 nan 0.000 0.496 119 S N 0.392 116.153 115.700 0.101 0.000 2.579 119 S HA 0.672 5.142 4.470 -0.000 0.000 0.275 119 S C -0.179 174.501 174.600 0.134 0.000 1.345 119 S CA 0.640 58.865 58.200 0.041 0.000 1.031 119 S CB 1.073 64.304 63.200 0.051 0.000 0.892 119 S HN 1.864 nan 8.310 nan 0.000 0.529 120 Y N -2.326 117.914 120.300 -0.100 0.000 2.713 120 Y HA 0.742 5.292 4.550 -0.000 0.000 0.335 120 Y C -1.180 174.453 175.900 -0.445 0.000 1.222 120 Y CA -1.405 56.648 58.100 -0.079 0.000 1.061 120 Y CB 0.753 39.223 38.460 0.016 0.000 1.314 120 Y HN 0.829 nan 8.280 nan 0.000 0.453 121 H N -0.177 118.998 119.070 0.175 0.000 2.974 121 H HA 0.541 5.097 4.556 -0.000 0.000 0.366 121 H C -1.679 173.747 175.328 0.164 0.000 1.155 121 H CA -0.965 55.099 56.048 0.027 0.000 1.186 121 H CB 2.591 32.185 29.762 -0.279 0.000 1.799 121 H HN 0.785 nan 8.280 nan 0.000 0.541 122 E N 2.106 122.476 120.200 0.284 0.000 2.293 122 E HA 0.348 4.698 4.350 -0.000 0.000 0.270 122 E C -1.542 175.174 176.600 0.194 0.000 0.879 122 E CA -0.714 55.831 56.400 0.241 0.000 0.756 122 E CB 2.207 32.048 29.700 0.236 0.000 1.208 122 E HN 0.542 nan 8.360 nan 0.000 0.428 123 D N 1.405 121.911 120.400 0.177 0.000 2.626 123 D HA 0.342 4.982 4.640 -0.000 0.000 0.278 123 D C -1.163 175.176 176.300 0.065 0.000 1.211 123 D CA -0.392 53.682 54.000 0.124 0.000 0.903 123 D CB 2.281 43.119 40.800 0.064 0.000 1.408 123 D HN 0.258 nan 8.370 nan 0.000 0.454 124 V N -0.485 119.402 119.914 -0.045 0.000 2.617 124 V HA 0.926 5.046 4.120 -0.000 0.000 0.298 124 V C 0.750 176.751 176.094 -0.154 0.000 1.048 124 V CA -0.634 61.479 62.300 -0.311 0.000 0.964 124 V CB 1.316 32.922 31.823 -0.362 0.000 1.004 124 V HN 0.574 nan 8.190 nan 0.000 0.466 125 G N 0.982 109.675 108.800 -0.178 0.000 2.519 125 G HA2 0.633 4.593 3.960 -0.000 0.000 0.307 125 G HA3 0.633 4.593 3.960 -0.000 0.000 0.307 125 G C -2.170 172.708 174.900 -0.036 0.000 1.266 125 G CA -0.599 44.463 45.100 -0.064 0.000 0.970 125 G HN 0.609 nan 8.290 nan 0.000 0.481 126 Y N -0.303 119.936 120.300 -0.101 0.000 2.536 126 Y HA 0.671 5.221 4.550 -0.000 0.000 0.347 126 Y C 0.333 176.190 175.900 -0.072 0.000 1.000 126 Y CA -0.481 57.566 58.100 -0.089 0.000 1.051 126 Y CB 2.695 41.118 38.460 -0.062 0.000 1.259 126 Y HN 0.778 nan 8.280 nan 0.000 0.468 127 G N 2.555 111.115 108.800 -0.399 0.000 2.643 127 G HA2 0.598 4.558 3.960 -0.000 0.000 0.305 127 G HA3 0.598 4.558 3.960 -0.000 0.000 0.305 127 G C -2.187 172.617 174.900 -0.159 0.000 1.387 127 G CA -0.626 44.350 45.100 -0.206 0.000 0.982 127 G HN 0.536 nan 8.290 nan 0.000 0.501 128 V N 0.638 120.543 119.914 -0.015 0.000 2.735 128 V HA 0.821 4.941 4.120 -0.000 0.000 0.310 128 V C -0.176 175.918 176.094 -0.000 0.000 1.061 128 V CA -0.892 61.430 62.300 0.036 0.000 0.913 128 V CB 2.110 34.017 31.823 0.141 0.000 1.005 128 V HN 0.787 nan 8.190 nan 0.000 0.428 129 S N 2.930 118.628 115.700 -0.003 0.000 2.750 129 S HA 0.538 5.008 4.470 -0.000 0.000 0.276 129 S C -1.128 173.452 174.600 -0.033 0.000 1.165 129 S CA -0.539 57.646 58.200 -0.026 0.000 1.047 129 S CB 0.857 64.022 63.200 -0.059 0.000 1.056 129 S HN 0.823 nan 8.310 nan 0.000 0.481 130 E N 2.086 122.258 120.200 -0.046 0.000 2.224 130 E HA 0.591 4.941 4.350 -0.000 0.000 0.265 130 E C 0.645 177.096 176.600 -0.250 0.000 0.878 130 E CA -0.507 55.788 56.400 -0.175 0.000 0.759 130 E CB 1.671 31.463 29.700 0.154 0.000 1.164 130 E HN 0.915 nan 8.360 nan 0.000 0.414 131 G N 2.582 111.044 108.800 -0.563 0.000 2.254 131 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.225 131 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.225 131 G C 0.297 175.116 174.900 -0.136 0.000 1.003 131 G CA -0.398 44.548 45.100 -0.256 0.000 0.622 131 G HN 0.391 nan 8.290 nan 0.000 0.507 132 L N 0.407 121.574 121.223 -0.093 0.000 2.473 132 L HA 0.327 4.667 4.340 -0.000 0.000 0.268 132 L C 1.731 178.645 176.870 0.072 0.000 1.215 132 L CA 0.126 54.966 54.840 -0.000 0.000 0.823 132 L CB 0.406 42.474 42.059 0.015 0.000 1.099 132 L HN 0.071 nan 8.230 nan 0.000 0.483 133 K N -0.013 120.444 120.400 0.095 0.000 2.361 133 K HA 0.065 4.385 4.320 -0.000 0.000 0.194 133 K C 0.472 177.257 176.600 0.309 0.000 1.032 133 K CA 0.044 56.415 56.287 0.141 0.000 1.048 133 K CB 0.639 33.175 32.500 0.060 0.000 0.842 133 K HN 0.463 nan 8.250 nan 0.000 0.526 134 S N 1.560 117.383 115.700 0.204 0.000 2.452 134 S HA 0.127 4.597 4.470 -0.000 0.000 0.284 134 S C 0.883 175.449 174.600 -0.056 0.000 1.171 134 S CA -0.415 57.848 58.200 0.105 0.000 1.064 134 S CB 1.219 64.434 63.200 0.025 0.000 0.967 134 S HN 0.147 nan 8.310 nan 0.000 0.484 135 K N 4.214 124.400 120.400 -0.356 0.000 2.001 135 K HA -0.071 4.249 4.320 -0.000 0.000 0.208 135 K C 2.145 178.503 176.600 -0.403 0.000 1.048 135 K CA 1.382 57.130 56.287 -0.899 0.000 0.932 135 K CB -0.486 31.446 32.500 -0.946 0.000 0.715 135 K HN 0.752 nan 8.250 nan 0.000 0.437 136 A N 1.646 124.323 122.820 -0.238 0.000 1.873 136 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 136 A C 2.060 179.572 177.584 -0.120 0.000 1.193 136 A CA 1.424 53.371 52.037 -0.149 0.000 0.629 136 A CB -0.764 18.179 19.000 -0.094 0.000 0.826 136 A HN 0.303 nan 8.150 nan 0.000 0.447 137 L N -0.038 121.130 121.223 -0.092 0.000 2.131 137 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 137 L C 2.706 179.529 176.870 -0.078 0.000 1.092 137 L CA 2.054 56.855 54.840 -0.065 0.000 0.759 137 L CB -1.503 40.534 42.059 -0.035 0.000 0.903 137 L HN 0.389 nan 8.230 nan 0.000 0.435 138 S N -0.295 115.341 115.700 -0.107 0.000 2.355 138 S HA -0.101 4.369 4.470 -0.000 0.000 0.222 138 S C 1.899 176.423 174.600 -0.127 0.000 1.031 138 S CA 0.578 58.714 58.200 -0.107 0.000 0.993 138 S CB -0.091 63.041 63.200 -0.114 0.000 0.859 138 S HN 0.186 nan 8.310 nan 0.000 0.453 139 L N 2.057 123.185 121.223 -0.160 0.000 2.017 139 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 139 L C 2.484 179.285 176.870 -0.116 0.000 1.073 139 L CA 1.791 56.541 54.840 -0.149 0.000 0.745 139 L CB -1.332 40.634 42.059 -0.155 0.000 0.894 139 L HN 0.434 nan 8.230 nan 0.000 0.432 140 E N -0.285 119.857 120.200 -0.097 0.000 2.058 140 E HA -0.301 4.049 4.350 -0.000 0.000 0.194 140 E C 2.288 178.848 176.600 -0.067 0.000 0.997 140 E CA 1.743 58.099 56.400 -0.073 0.000 0.801 140 E CB -0.075 29.590 29.700 -0.058 0.000 0.746 140 E HN 0.410 nan 8.360 nan 0.000 0.450 141 K N 0.084 120.443 120.400 -0.068 0.000 2.002 141 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 141 K C 2.135 178.689 176.600 -0.077 0.000 1.048 141 K CA 1.311 57.563 56.287 -0.059 0.000 0.930 141 K CB -0.276 32.193 32.500 -0.052 0.000 0.714 141 K HN 0.186 nan 8.250 nan 0.000 0.438 142 A N 1.706 124.463 122.820 -0.105 0.000 1.877 142 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 142 A C 2.123 179.613 177.584 -0.158 0.000 1.186 142 A CA 1.525 53.473 52.037 -0.147 0.000 0.620 142 A CB -0.507 18.377 19.000 -0.195 0.000 0.822 142 A HN 0.367 nan 8.150 nan 0.000 0.443 143 R N -0.159 120.261 120.500 -0.133 0.000 2.073 143 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 143 R C 2.208 178.461 176.300 -0.079 0.000 1.134 143 R CA 1.637 57.669 56.100 -0.113 0.000 0.952 143 R CB -0.365 29.882 30.300 -0.089 0.000 0.850 143 R HN 0.512 nan 8.270 nan 0.000 0.433 144 K N 0.850 121.215 120.400 -0.058 0.000 2.057 144 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 144 K C 2.015 178.598 176.600 -0.028 0.000 1.050 144 K CA 1.358 57.628 56.287 -0.028 0.000 0.935 144 K CB -0.021 32.470 32.500 -0.015 0.000 0.715 144 K HN 0.292 nan 8.250 nan 0.000 0.439 145 E N 0.584 120.755 120.200 -0.048 0.000 2.150 145 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 145 E C 2.030 178.596 176.600 -0.056 0.000 0.985 145 E CA 0.751 57.124 56.400 -0.044 0.000 0.814 145 E CB -0.040 29.628 29.700 -0.053 0.000 0.752 145 E HN 0.313 nan 8.360 nan 0.000 0.466 146 A N 0.936 123.695 122.820 -0.101 0.000 1.902 146 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 146 A C 2.483 180.027 177.584 -0.067 0.000 1.181 146 A CA 1.225 53.185 52.037 -0.129 0.000 0.623 146 A CB -0.685 18.184 19.000 -0.219 0.000 0.818 146 A HN 0.113 nan 8.150 nan 0.000 0.443 147 V N -0.382 119.512 119.914 -0.033 0.000 2.261 147 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 147 V C 2.768 178.887 176.094 0.042 0.000 1.047 147 V CA 2.535 64.848 62.300 0.023 0.000 1.015 147 V CB -1.315 30.539 31.823 0.051 0.000 0.642 147 V HN 0.605 nan 8.190 nan 0.000 0.446 148 T N -0.533 114.041 114.554 0.033 0.000 2.746 148 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 148 T C 1.734 176.448 174.700 0.023 0.000 1.039 148 T CA 1.893 64.015 62.100 0.036 0.000 1.142 148 T CB -0.413 68.479 68.868 0.040 0.000 0.866 148 T HN 0.570 nan 8.240 nan 0.000 0.444 149 D N 0.708 121.112 120.400 0.007 0.000 2.104 149 D HA -0.061 4.579 4.640 -0.000 0.000 0.194 149 D C 2.332 178.637 176.300 0.009 0.000 0.994 149 D CA 1.499 55.502 54.000 0.004 0.000 0.830 149 D CB -0.700 40.098 40.800 -0.004 0.000 0.959 149 D HN 0.385 nan 8.370 nan 0.000 0.452 150 G N 0.238 109.040 108.800 0.004 0.000 2.418 150 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 150 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 150 G C 1.536 176.468 174.900 0.053 0.000 1.158 150 G CA 0.901 46.009 45.100 0.013 0.000 0.771 150 G HN 0.365 nan 8.290 nan 0.000 0.545 151 L N 0.695 121.954 121.223 0.059 0.000 2.042 151 L HA 0.028 4.368 4.340 -0.000 0.000 0.210 151 L C 2.613 179.506 176.870 0.038 0.000 1.076 151 L CA 1.971 56.844 54.840 0.054 0.000 0.749 151 L CB -0.573 41.466 42.059 -0.033 0.000 0.893 151 L HN 0.149 nan 8.230 nan 0.000 0.432 152 K N -0.720 119.692 120.400 0.020 0.000 2.025 152 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 152 K C 2.155 178.763 176.600 0.013 0.000 1.049 152 K CA 1.637 57.930 56.287 0.010 0.000 0.933 152 K CB -0.191 32.319 32.500 0.016 0.000 0.714 152 K HN 0.359 nan 8.250 nan 0.000 0.438 153 R N 0.528 121.038 120.500 0.016 0.000 2.096 153 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 153 R C 2.407 178.709 176.300 0.004 0.000 1.127 153 R CA 1.182 57.284 56.100 0.004 0.000 0.968 153 R CB -0.394 29.909 30.300 0.004 0.000 0.861 153 R HN 0.183 nan 8.270 nan 0.000 0.440 154 A N 1.428 124.275 122.820 0.046 0.000 1.858 154 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 154 A C 2.033 179.647 177.584 0.051 0.000 1.190 154 A CA 1.104 53.185 52.037 0.074 0.000 0.617 154 A CB -0.474 18.626 19.000 0.167 0.000 0.827 154 A HN 0.099 nan 8.150 nan 0.000 0.443 155 L N 0.153 121.448 121.223 0.120 0.000 2.127 155 L HA -0.162 4.178 4.340 -0.000 0.000 0.211 155 L C 2.542 179.479 176.870 0.112 0.000 1.089 155 L CA 1.629 56.594 54.840 0.208 0.000 0.757 155 L CB -1.175 40.942 42.059 0.096 0.000 0.899 155 L HN 0.407 nan 8.230 nan 0.000 0.434 156 R N -1.120 119.373 120.500 -0.012 0.000 2.117 156 R HA -0.164 4.176 4.340 -0.000 0.000 0.243 156 R C 2.185 178.399 176.300 -0.143 0.000 1.143 156 R CA 1.506 57.565 56.100 -0.067 0.000 0.968 156 R CB -0.533 29.718 30.300 -0.082 0.000 0.863 156 R HN 0.339 nan 8.270 nan 0.000 0.444 157 S N 0.609 116.127 115.700 -0.302 0.000 2.440 157 S HA -0.126 4.344 4.470 -0.000 0.000 0.240 157 S C 1.458 175.704 174.600 -0.591 0.000 1.014 157 S CA 1.226 59.055 58.200 -0.618 0.000 0.980 157 S CB -0.258 62.223 63.200 -1.198 0.000 0.775 157 S HN 0.275 nan 8.310 nan 0.000 0.499 158 F N 1.360 121.228 119.950 -0.137 0.000 2.558 158 F HA 0.275 4.802 4.527 -0.000 0.000 0.298 158 F C 1.592 177.377 175.800 -0.024 0.000 1.119 158 F CA 0.456 58.464 58.000 0.013 0.000 1.451 158 F CB 0.110 39.227 39.000 0.194 0.000 1.091 158 F HN 0.347 nan 8.300 nan 0.000 0.563 159 G N -0.789 108.047 108.800 0.060 0.000 2.368 159 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.302 159 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.302 159 G C -0.202 174.650 174.900 -0.080 0.000 1.329 159 G CA -0.621 44.470 45.100 -0.015 0.000 0.935 159 G HN -0.164 nan 8.290 nan 0.000 0.590 160 N N 0.019 118.649 118.700 -0.116 0.000 2.069 160 N HA -0.164 4.576 4.740 -0.000 0.000 0.191 160 N C 2.660 178.049 175.510 -0.202 0.000 1.031 160 N CA 1.956 54.899 53.050 -0.177 0.000 0.852 160 N CB -0.490 37.888 38.487 -0.183 0.000 1.018 160 N HN 0.921 nan 8.380 nan 0.000 0.423 161 A N 0.668 123.377 122.820 -0.185 0.000 2.139 161 A HA -0.082 4.238 4.320 -0.000 0.000 0.221 161 A C 1.709 179.138 177.584 -0.258 0.000 1.159 161 A CA 0.954 52.851 52.037 -0.234 0.000 0.662 161 A CB -0.203 18.664 19.000 -0.222 0.000 0.796 161 A HN 0.174 nan 8.150 nan 0.000 0.463 162 L N -1.956 119.158 121.223 -0.180 0.000 2.769 162 L HA 0.276 4.616 4.340 -0.000 0.000 0.240 162 L C 1.440 178.230 176.870 -0.133 0.000 1.163 162 L CA 1.289 56.039 54.840 -0.149 0.000 0.962 162 L CB -0.495 41.547 42.059 -0.028 0.000 1.258 162 L HN 0.617 nan 8.230 nan 0.000 0.513 163 G N 0.037 108.735 108.800 -0.170 0.000 2.229 163 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.189 163 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.189 163 G C 1.009 175.816 174.900 -0.154 0.000 1.000 163 G CA 0.300 45.309 45.100 -0.153 0.000 0.663 163 G HN 0.361 nan 8.290 nan 0.000 0.493 164 N N 0.481 119.087 118.700 -0.156 0.000 2.364 164 N HA -0.149 4.591 4.740 -0.000 0.000 0.183 164 N C 2.498 177.890 175.510 -0.196 0.000 1.022 164 N CA 1.985 54.946 53.050 -0.149 0.000 0.883 164 N CB -0.296 38.112 38.487 -0.131 0.000 0.965 164 N HN 0.821 nan 8.380 nan 0.000 0.438 165 C N -0.329 118.782 119.300 -0.316 0.000 2.466 165 C HA 0.097 4.557 4.460 -0.000 0.000 0.278 165 C C 2.494 177.224 174.990 -0.433 0.000 1.288 165 C CA -0.504 58.210 59.018 -0.505 0.000 1.722 165 C CB -1.468 25.697 27.740 -0.959 0.000 2.017 165 C HN 0.355 nan 8.230 nan 0.000 0.488 166 I N 2.577 122.956 120.570 -0.318 0.000 2.356 166 I HA -0.183 3.987 4.170 -0.000 0.000 0.259 166 I C 1.869 178.018 176.117 0.054 0.000 1.096 166 I CA 1.985 63.258 61.300 -0.046 0.000 1.389 166 I CB -0.425 37.565 38.000 -0.016 0.000 1.070 166 I HN 0.563 nan 8.210 nan 0.000 0.445 167 L N -1.744 119.483 121.223 0.007 0.000 2.808 167 L HA 0.364 4.704 4.340 -0.000 0.000 0.246 167 L C 0.391 177.287 176.870 0.043 0.000 1.153 167 L CA 0.029 54.891 54.840 0.036 0.000 0.956 167 L CB -1.363 40.704 42.059 0.013 0.000 1.270 167 L HN -0.013 nan 8.230 nan 0.000 0.528 168 D N 1.909 122.339 120.400 0.050 0.000 2.374 168 D HA 0.099 4.739 4.640 -0.000 0.000 0.240 168 D C 1.081 177.456 176.300 0.126 0.000 1.229 168 D CA 0.200 54.240 54.000 0.066 0.000 0.895 168 D CB 1.121 41.944 40.800 0.038 0.000 1.046 168 D HN 0.157 nan 8.370 nan 0.000 0.498 169 K N 2.163 122.609 120.400 0.077 0.000 2.173 169 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 169 K C 0.998 177.634 176.600 0.061 0.000 1.046 169 K CA 1.290 57.615 56.287 0.064 0.000 0.929 169 K CB 0.214 32.737 32.500 0.038 0.000 0.720 169 K HN 0.474 nan 8.250 nan 0.000 0.453 170 D N -0.308 120.133 120.400 0.069 0.000 2.224 170 D HA -0.146 4.494 4.640 -0.000 0.000 0.205 170 D C 1.716 178.062 176.300 0.076 0.000 0.965 170 D CA 0.914 54.947 54.000 0.056 0.000 0.852 170 D CB -0.074 40.757 40.800 0.051 0.000 0.947 170 D HN 0.276 nan 8.370 nan 0.000 0.494 171 Y N 1.634 121.929 120.300 -0.009 0.000 2.184 171 Y HA -0.058 4.492 4.550 -0.000 0.000 0.290 171 Y C 2.184 178.079 175.900 -0.007 0.000 1.129 171 Y CA 1.004 59.098 58.100 -0.010 0.000 1.144 171 Y CB -0.424 38.027 38.460 -0.014 0.000 0.995 171 Y HN -0.172 nan 8.280 nan 0.000 0.513 172 L N 0.154 121.360 121.223 -0.027 0.000 2.012 172 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 172 L C 2.762 179.543 176.870 -0.148 0.000 1.073 172 L CA 1.886 56.651 54.840 -0.125 0.000 0.748 172 L CB -0.618 41.457 42.059 0.027 0.000 0.891 172 L HN 0.176 nan 8.230 nan 0.000 0.431 173 R N 0.138 120.594 120.500 -0.074 0.000 2.094 173 R HA -0.219 4.121 4.340 -0.000 0.000 0.239 173 R C 2.537 178.781 176.300 -0.092 0.000 1.137 173 R CA 2.030 58.093 56.100 -0.061 0.000 0.943 173 R CB -0.342 29.942 30.300 -0.027 0.000 0.850 173 R HN 0.352 nan 8.270 nan 0.000 0.433 174 S N -0.318 115.315 115.700 -0.111 0.000 2.555 174 S HA -0.028 4.442 4.470 -0.000 0.000 0.230 174 S C 1.811 176.310 174.600 -0.169 0.000 0.978 174 S CA 0.460 58.593 58.200 -0.112 0.000 0.934 174 S CB -0.089 63.064 63.200 -0.079 0.000 0.766 174 S HN 0.402 nan 8.310 nan 0.000 0.533 175 L N 0.937 122.003 121.223 -0.261 0.000 2.162 175 L HA 0.084 4.424 4.340 -0.000 0.000 0.205 175 L C 2.495 179.270 176.870 -0.158 0.000 1.086 175 L CA 0.676 55.347 54.840 -0.280 0.000 0.778 175 L CB -0.454 41.348 42.059 -0.428 0.000 0.928 175 L HN 0.385 nan 8.230 nan 0.000 0.446 176 N N 0.654 119.279 118.700 -0.126 0.000 2.223 176 N HA -0.159 4.580 4.740 -0.000 0.000 0.185 176 N C 0.783 176.256 175.510 -0.062 0.000 1.016 176 N CA 0.977 53.980 53.050 -0.079 0.000 0.863 176 N CB 0.050 38.501 38.487 -0.060 0.000 0.983 176 N HN 0.288 nan 8.380 nan 0.000 0.429 177 K N 0.994 121.355 120.400 -0.065 0.000 3.077 177 K HA 0.155 4.475 4.320 -0.000 0.000 0.269 177 K C -0.312 176.260 176.600 -0.047 0.000 0.973 177 K CA 0.224 56.483 56.287 -0.048 0.000 1.162 177 K CB -0.063 32.411 32.500 -0.044 0.000 1.079 177 K HN 0.131 nan 8.250 nan 0.000 0.456 178 L N 0.639 121.832 121.223 -0.050 0.000 2.388 178 L HA 0.434 4.774 4.340 -0.000 0.000 0.264 178 L C -2.318 174.530 176.870 -0.036 0.000 0.998 178 L CA -2.522 52.292 54.840 -0.044 0.000 0.817 178 L CB 1.701 43.729 42.059 -0.053 0.000 1.338 178 L HN -0.034 nan 8.230 nan 0.000 0.414 179 P HA 0.145 nan 4.420 nan 0.000 0.268 179 P C -0.568 176.715 177.300 -0.027 0.000 1.205 179 P CA -0.484 62.601 63.100 -0.025 0.000 0.771 179 P CB 0.490 32.177 31.700 -0.021 0.000 0.858 180 R N 2.535 123.020 120.500 -0.025 0.000 2.980 180 R HA 0.057 4.397 4.340 -0.000 0.000 0.285 180 R C -0.706 175.578 176.300 -0.026 0.000 1.072 180 R CA 0.130 56.215 56.100 -0.026 0.000 1.203 180 R CB 0.171 30.459 30.300 -0.021 0.000 1.163 180 R HN 0.578 nan 8.270 nan 0.000 0.545 181 Q N 1.760 121.543 119.800 -0.028 0.000 2.334 181 Q HA 0.292 4.632 4.340 -0.000 0.000 0.249 181 Q C -0.642 175.341 176.000 -0.029 0.000 0.909 181 Q CA -0.796 54.990 55.803 -0.029 0.000 0.823 181 Q CB 1.199 29.916 28.738 -0.035 0.000 1.353 181 Q HN 0.622 nan 8.270 nan 0.000 0.433 182 L N -0.224 120.984 121.223 -0.024 0.000 2.506 182 L HA 0.492 4.832 4.340 -0.000 0.000 0.281 182 L C -1.816 175.038 176.870 -0.026 0.000 1.228 182 L CA -1.720 53.107 54.840 -0.022 0.000 0.850 182 L CB -0.575 41.473 42.059 -0.018 0.000 1.110 182 L HN 0.390 nan 8.230 nan 0.000 0.496 183 P HA 0.065 nan 4.420 nan 0.000 0.258 183 P C -0.144 177.141 177.300 -0.026 0.000 1.172 183 P CA 0.143 63.228 63.100 -0.024 0.000 0.762 183 P CB 0.439 32.130 31.700 -0.016 0.000 0.764 184 L N 3.324 124.527 121.223 -0.033 0.000 2.452 184 L HA 0.096 4.436 4.340 -0.000 0.000 0.267 184 L C 0.938 177.794 176.870 -0.024 0.000 1.188 184 L CA -0.242 54.579 54.840 -0.031 0.000 0.821 184 L CB 0.569 42.602 42.059 -0.043 0.000 1.102 184 L HN 0.325 nan 8.230 nan 0.000 0.470 185 E N 2.136 122.324 120.200 -0.020 0.000 2.266 185 E HA 0.228 4.578 4.350 -0.000 0.000 0.277 185 E C -0.856 175.736 176.600 -0.015 0.000 1.018 185 E CA -0.530 55.861 56.400 -0.015 0.000 0.840 185 E CB 1.869 31.562 29.700 -0.013 0.000 1.082 185 E HN 0.208 nan 8.360 nan 0.000 0.395 186 V N 3.168 123.075 119.914 -0.013 0.000 2.372 186 V HA -0.023 4.097 4.120 -0.000 0.000 0.261 186 V C 0.458 176.547 176.094 -0.009 0.000 1.055 186 V CA -0.553 61.740 62.300 -0.011 0.000 0.930 186 V CB 0.650 32.465 31.823 -0.012 0.000 1.031 186 V HN 0.481 nan 8.190 nan 0.000 0.479 187 D N 5.329 125.724 120.400 -0.007 0.000 2.482 187 D HA 0.021 4.661 4.640 -0.000 0.000 0.244 187 D C 0.792 177.090 176.300 -0.004 0.000 1.242 187 D CA 0.126 54.123 54.000 -0.005 0.000 1.097 187 D CB 0.171 40.968 40.800 -0.004 0.000 1.109 187 D HN 0.541 nan 8.370 nan 0.000 0.510 188 L N 2.920 124.140 121.223 -0.005 0.000 2.801 188 L HA 0.009 4.349 4.340 -0.000 0.000 0.250 188 L C 1.846 178.714 176.870 -0.003 0.000 1.222 188 L CA -0.165 54.673 54.840 -0.004 0.000 1.054 188 L CB -0.549 41.506 42.059 -0.006 0.000 1.330 188 L HN 0.251 nan 8.230 nan 0.000 0.426 189 T N -0.068 114.485 114.554 -0.003 0.000 2.564 189 T HA -0.168 4.182 4.350 -0.000 0.000 0.259 189 T C 1.289 175.989 174.700 -0.001 0.000 1.087 189 T CA 1.279 63.378 62.100 -0.002 0.000 1.184 189 T CB -0.013 68.854 68.868 -0.001 0.000 0.864 189 T HN 0.333 nan 8.240 nan 0.000 0.403 190 K N 1.864 122.264 120.400 -0.000 0.000 3.100 190 K HA 0.490 4.810 4.320 -0.000 0.000 0.256 190 K C -0.054 176.546 176.600 0.000 0.000 1.146 190 K CA -0.547 55.740 56.287 0.000 0.000 1.233 190 K CB 0.098 32.599 32.500 0.002 0.000 1.226 190 K HN 0.266 nan 8.250 nan 0.000 0.442 191 A N 1.524 124.343 122.820 -0.001 0.000 2.351 191 A HA 0.094 4.414 4.320 -0.000 0.000 0.257 191 A C 0.019 177.601 177.584 -0.002 0.000 1.087 191 A CA -0.371 51.665 52.037 -0.002 0.000 0.798 191 A CB 0.306 19.304 19.000 -0.003 0.000 1.033 191 A HN 0.357 nan 8.150 nan 0.000 0.488 192 K N 0.986 121.384 120.400 -0.003 0.000 2.402 192 K HA 0.101 4.421 4.320 -0.000 0.000 0.285 192 K C 0.400 176.997 176.600 -0.005 0.000 1.054 192 K CA 0.239 56.524 56.287 -0.004 0.000 1.001 192 K CB 0.161 32.657 32.500 -0.005 0.000 0.946 192 K HN 0.711 nan 8.250 nan 0.000 0.473 193 R N 2.624 123.121 120.500 -0.005 0.000 2.476 193 R HA 0.105 4.445 4.340 -0.000 0.000 0.276 193 R C -0.015 176.281 176.300 -0.006 0.000 0.941 193 R CA 0.030 56.127 56.100 -0.005 0.000 1.088 193 R CB 0.847 31.144 30.300 -0.005 0.000 1.216 193 R HN 0.614 nan 8.270 nan 0.000 0.533 194 Q N -0.812 118.984 119.800 -0.007 0.000 2.495 194 Q HA 0.205 4.545 4.340 -0.000 0.000 0.287 194 Q C -0.578 175.416 176.000 -0.010 0.000 1.078 194 Q CA -0.849 54.949 55.803 -0.008 0.000 0.793 194 Q CB 2.122 30.855 28.738 -0.008 0.000 1.459 194 Q HN -0.144 nan 8.270 nan 0.000 0.422 195 D N 0.064 120.458 120.400 -0.011 0.000 2.165 195 D HA -0.029 4.611 4.640 -0.000 0.000 0.213 195 D C 0.594 176.886 176.300 -0.014 0.000 0.983 195 D CA 0.470 54.462 54.000 -0.013 0.000 0.881 195 D CB 0.089 40.881 40.800 -0.013 0.000 1.028 195 D HN 0.223 nan 8.370 nan 0.000 0.457 196 L N 2.051 123.266 121.223 -0.013 0.000 2.795 196 L HA -0.146 4.194 4.340 -0.000 0.000 0.290 196 L C 0.153 177.016 176.870 -0.012 0.000 1.206 196 L CA 1.308 56.140 54.840 -0.013 0.000 0.919 196 L CB -0.199 41.853 42.059 -0.013 0.000 1.227 196 L HN 0.155 nan 8.230 nan 0.000 0.483 197 E N 6.872 127.065 120.200 -0.011 0.000 3.374 197 E HA 0.178 4.528 4.350 -0.000 0.000 0.223 197 E C -1.743 174.855 176.600 -0.003 0.000 1.210 197 E CA -1.424 54.970 56.400 -0.009 0.000 0.987 197 E CB 0.978 30.670 29.700 -0.014 0.000 1.322 197 E HN 0.470 nan 8.360 nan 0.000 0.404 198 P HA -0.314 nan 4.420 nan 0.000 0.219 198 P C 1.580 178.889 177.300 0.015 0.000 1.153 198 P CA 1.674 64.777 63.100 0.005 0.000 0.865 198 P CB 0.217 31.919 31.700 0.003 0.000 0.788 199 S N -1.025 114.683 115.700 0.013 0.000 2.378 199 S HA -0.191 4.279 4.470 -0.000 0.000 0.221 199 S C 1.995 176.610 174.600 0.026 0.000 1.037 199 S CA 1.956 60.168 58.200 0.019 0.000 1.069 199 S CB -1.773 61.435 63.200 0.014 0.000 1.006 199 S HN -0.022 nan 8.310 nan 0.000 0.423 200 V N 2.797 122.721 119.914 0.017 0.000 2.255 200 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 200 V C 2.912 179.027 176.094 0.034 0.000 1.051 200 V CA 2.374 64.686 62.300 0.020 0.000 1.018 200 V CB -1.183 30.638 31.823 -0.003 0.000 0.641 200 V HN 0.546 nan 8.190 nan 0.000 0.445 201 E N 0.510 120.726 120.200 0.026 0.000 2.187 201 E HA -0.289 4.061 4.350 -0.000 0.000 0.199 201 E C 2.175 178.820 176.600 0.075 0.000 1.004 201 E CA 2.078 58.499 56.400 0.035 0.000 0.813 201 E CB -0.309 29.396 29.700 0.008 0.000 0.736 201 E HN 0.709 nan 8.360 nan 0.000 0.468 202 E N -0.953 119.292 120.200 0.075 0.000 2.107 202 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 202 E C 1.898 178.575 176.600 0.128 0.000 0.982 202 E CA 0.881 57.351 56.400 0.116 0.000 0.809 202 E CB -0.193 29.555 29.700 0.080 0.000 0.756 202 E HN 0.329 nan 8.360 nan 0.000 0.459 203 A N 1.581 124.451 122.820 0.084 0.000 1.872 203 A HA -0.115 4.205 4.320 -0.000 0.000 0.214 203 A C 2.230 179.857 177.584 0.070 0.000 1.187 203 A CA 1.117 53.192 52.037 0.064 0.000 0.614 203 A CB -0.493 18.538 19.000 0.052 0.000 0.826 203 A HN 0.146 nan 8.150 nan 0.000 0.442 204 R N -1.851 118.700 120.500 0.086 0.000 2.159 204 R HA -0.189 4.151 4.340 -0.000 0.000 0.237 204 R C 1.809 178.189 176.300 0.134 0.000 1.131 204 R CA 1.685 57.840 56.100 0.091 0.000 0.982 204 R CB -0.351 29.998 30.300 0.082 0.000 0.868 204 R HN 0.647 nan 8.270 nan 0.000 0.453 205 Y N 1.046 121.353 120.300 0.011 0.000 2.457 205 Y HA -0.009 4.541 4.550 -0.000 0.000 0.292 205 Y C 1.050 176.956 175.900 0.010 0.000 1.125 205 Y CA 1.014 59.120 58.100 0.009 0.000 1.254 205 Y CB 0.055 38.519 38.460 0.007 0.000 1.012 205 Y HN 0.084 nan 8.280 nan 0.000 0.555 206 N N -0.944 117.682 118.700 -0.123 0.000 2.254 206 N HA -0.011 4.729 4.740 -0.000 0.000 0.190 206 N C 1.157 176.608 175.510 -0.098 0.000 1.107 206 N CA 0.903 53.841 53.050 -0.187 0.000 0.869 206 N CB -0.068 38.357 38.487 -0.103 0.000 0.983 206 N HN 0.309 nan 8.380 nan 0.000 0.487 207 S N -1.047 114.629 115.700 -0.040 0.000 2.618 207 S HA 0.168 4.638 4.470 -0.000 0.000 0.242 207 S C 0.643 175.237 174.600 -0.010 0.000 0.972 207 S CA -0.563 57.630 58.200 -0.011 0.000 1.004 207 S CB -0.744 62.469 63.200 0.021 0.000 0.778 207 S HN 0.174 nan 8.310 nan 0.000 0.459 208 C N 1.338 120.613 119.300 -0.041 0.000 2.859 208 C HA 0.560 5.020 4.460 -0.000 0.000 0.256 208 C C 0.709 175.667 174.990 -0.054 0.000 1.660 208 C CA -0.746 58.257 59.018 -0.025 0.000 1.755 208 C CB -1.362 26.386 27.740 0.012 0.000 3.127 208 C HN 0.628 nan 8.230 nan 0.000 0.494 209 R N 0.000 120.462 120.500 -0.063 0.000 2.786 209 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 209 R CA 0.000 56.062 56.100 -0.063 0.000 0.921 209 R CB 0.000 30.238 30.300 -0.103 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535