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_V 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 -0.036 0.000 0.961 25 C N -1.853 117.434 119.300 -0.021 0.000 2.641 25 C HA 0.480 4.940 4.460 0.000 0.000 0.318 25 C C 1.159 176.149 174.990 0.000 0.000 1.490 25 C CA -0.920 58.104 59.018 0.010 0.000 2.260 25 C CB -0.202 27.557 27.740 0.033 0.000 2.103 25 C HN 0.392 nan 8.230 nan 0.000 0.641 26 F N 1.464 121.377 119.950 -0.063 0.000 2.608 26 F HA 0.426 4.953 4.527 0.000 0.000 0.380 26 F C 1.495 177.261 175.800 -0.056 0.000 1.083 26 F CA 2.098 60.056 58.000 -0.071 0.000 1.266 26 F CB 0.084 39.040 39.000 -0.073 0.000 1.076 26 F HN 1.266 nan 8.300 nan 0.000 0.574 27 G N 4.021 112.416 108.800 -0.675 0.000 2.217 27 G HA2 -0.311 3.649 3.960 0.000 0.000 0.246 27 G HA3 -0.311 3.649 3.960 0.000 0.000 0.246 27 G C 0.620 175.398 174.900 -0.204 0.000 0.990 27 G CA 0.432 45.335 45.100 -0.329 0.000 0.627 27 G HN 0.640 nan 8.290 nan 0.000 0.522 28 Q N -0.689 118.992 119.800 -0.198 0.000 2.149 28 Q HA 0.352 4.692 4.340 0.000 0.000 0.221 28 Q C 0.807 176.714 176.000 -0.155 0.000 0.807 28 Q CA -0.160 55.562 55.803 -0.134 0.000 1.000 28 Q CB 1.031 29.721 28.738 -0.080 0.000 1.157 28 Q HN 0.531 nan 8.270 nan 0.000 0.487 29 C N 1.260 120.418 119.300 -0.236 0.000 2.500 29 C HA 0.330 4.790 4.460 0.000 0.000 0.367 29 C C 0.311 175.159 174.990 -0.238 0.000 1.283 29 C CA -0.235 58.637 59.018 -0.243 0.000 2.456 29 C CB 0.738 28.272 27.740 -0.344 0.000 2.457 29 C HN 0.406 nan 8.230 nan 0.000 0.632 30 Q N -0.021 119.660 119.800 -0.199 0.000 2.347 30 Q HA 0.398 4.738 4.340 0.000 0.000 0.271 30 Q C -1.754 174.167 176.000 -0.131 0.000 1.064 30 Q CA -0.445 55.281 55.803 -0.128 0.000 0.800 30 Q CB 1.164 29.869 28.738 -0.056 0.000 1.304 30 Q HN 0.742 nan 8.270 nan 0.000 0.438 31 Y N 1.339 121.643 120.300 0.008 0.000 2.425 31 Y HA 0.050 4.600 4.550 0.000 0.000 0.331 31 Y C 1.106 177.039 175.900 0.054 0.000 1.157 31 Y CA 0.445 58.576 58.100 0.052 0.000 1.372 31 Y CB 0.989 39.524 38.460 0.126 0.000 1.253 31 Y HN 0.550 nan 8.280 nan 0.000 0.536 32 T N -0.581 114.107 114.554 0.223 0.000 2.899 32 T HA 0.336 4.686 4.350 0.000 0.000 0.295 32 T C 1.275 176.091 174.700 0.194 0.000 1.033 32 T CA -0.386 61.803 62.100 0.148 0.000 1.084 32 T CB 1.427 70.360 68.868 0.108 0.000 0.979 32 T HN 0.802 nan 8.240 nan 0.000 0.532 33 A N 0.807 123.712 122.820 0.142 0.000 1.917 33 A HA -0.158 4.162 4.320 0.000 0.000 0.219 33 A C 2.313 180.007 177.584 0.182 0.000 1.182 33 A CA 2.028 54.169 52.037 0.173 0.000 0.633 33 A CB -1.091 17.973 19.000 0.108 0.000 0.819 33 A HN 1.029 nan 8.150 nan 0.000 0.448 34 E N -0.782 119.490 120.200 0.121 0.000 2.051 34 E HA -0.233 4.117 4.350 0.000 0.000 0.192 34 E C 2.109 178.751 176.600 0.070 0.000 0.991 34 E CA 1.344 57.792 56.400 0.081 0.000 0.799 34 E CB -0.130 29.606 29.700 0.060 0.000 0.748 34 E HN 0.788 nan 8.360 nan 0.000 0.449 35 E N -0.551 119.719 120.200 0.117 0.000 2.072 35 E HA -0.221 4.129 4.350 0.000 0.000 0.191 35 E C 2.033 178.642 176.600 0.014 0.000 0.985 35 E CA 0.997 57.463 56.400 0.110 0.000 0.801 35 E CB -0.260 29.588 29.700 0.248 0.000 0.750 35 E HN 0.315 nan 8.360 nan 0.000 0.452 36 Y N 1.583 121.882 120.300 -0.002 0.000 2.097 36 Y HA -0.305 4.245 4.550 0.000 0.000 0.282 36 Y C 2.314 178.158 175.900 -0.092 0.000 1.152 36 Y CA 2.412 60.441 58.100 -0.118 0.000 1.136 36 Y CB -0.584 37.861 38.460 -0.026 0.000 0.975 36 Y HN 0.065 nan 8.280 nan 0.000 0.498 37 Q N 0.124 119.688 119.800 -0.392 0.000 2.096 37 Q HA -0.213 4.128 4.340 0.000 0.000 0.204 37 Q C 2.388 178.194 176.000 -0.325 0.000 0.982 37 Q CA 1.715 57.276 55.803 -0.404 0.000 0.850 37 Q CB -0.412 28.284 28.738 -0.069 0.000 0.901 37 Q HN 0.648 nan 8.270 nan 0.000 0.422 38 A N 0.714 123.411 122.820 -0.206 0.000 1.902 38 A HA -0.176 4.144 4.320 0.000 0.000 0.217 38 A C 1.976 179.430 177.584 -0.218 0.000 1.181 38 A CA 1.373 53.312 52.037 -0.162 0.000 0.623 38 A CB -0.632 18.310 19.000 -0.097 0.000 0.818 38 A HN 0.460 nan 8.150 nan 0.000 0.443 39 I N -1.063 119.340 120.570 -0.278 0.000 2.252 39 I HA -0.227 3.943 4.170 0.000 0.000 0.245 39 I C 2.781 178.711 176.117 -0.312 0.000 1.102 39 I CA 1.040 62.160 61.300 -0.300 0.000 1.385 39 I CB -0.309 37.502 38.000 -0.315 0.000 1.064 39 I HN 0.309 nan 8.210 nan 0.000 0.414 40 Q N 1.324 120.858 119.800 -0.443 0.000 2.077 40 Q HA -0.242 4.098 4.340 0.000 0.000 0.206 40 Q C 2.166 178.033 176.000 -0.222 0.000 0.989 40 Q CA 1.856 57.443 55.803 -0.360 0.000 0.853 40 Q CB -0.145 28.272 28.738 -0.535 0.000 0.907 40 Q HN 0.487 nan 8.270 nan 0.000 0.418 41 K N -0.337 119.932 120.400 -0.219 0.000 2.001 41 K HA -0.057 4.263 4.320 0.000 0.000 0.208 41 K C 2.075 178.592 176.600 -0.137 0.000 1.048 41 K CA 1.160 57.359 56.287 -0.147 0.000 0.932 41 K CB -0.258 32.167 32.500 -0.126 0.000 0.715 41 K HN 0.165 nan 8.250 nan 0.000 0.437 42 A N 1.448 124.173 122.820 -0.159 0.000 1.940 42 A HA -0.163 4.157 4.320 0.000 0.000 0.219 42 A C 2.095 179.580 177.584 -0.165 0.000 1.176 42 A CA 1.378 53.322 52.037 -0.156 0.000 0.631 42 A CB -0.742 18.149 19.000 -0.180 0.000 0.814 42 A HN 0.194 nan 8.150 nan 0.000 0.446 43 L N -1.158 119.962 121.223 -0.172 0.000 2.191 43 L HA -0.169 4.171 4.340 0.000 0.000 0.212 43 L C 2.757 179.556 176.870 -0.118 0.000 1.103 43 L CA 1.044 55.796 54.840 -0.147 0.000 0.769 43 L CB -0.415 41.584 42.059 -0.099 0.000 0.908 43 L HN 0.383 nan 8.230 nan 0.000 0.438 44 R N -0.070 120.367 120.500 -0.105 0.000 2.115 44 R HA -0.080 4.260 4.340 0.000 0.000 0.230 44 R C 0.611 176.855 176.300 -0.094 0.000 1.111 44 R CA 0.388 56.435 56.100 -0.088 0.000 0.976 44 R CB -0.259 29.997 30.300 -0.072 0.000 0.870 44 R HN 0.502 nan 8.270 nan 0.000 0.445 45 Q N 1.433 121.174 119.800 -0.099 0.000 2.333 45 Q HA -0.014 4.326 4.340 0.000 0.000 0.299 45 Q C -0.158 175.774 176.000 -0.113 0.000 1.067 45 Q CA 0.545 56.295 55.803 -0.088 0.000 0.943 45 Q CB 0.459 29.145 28.738 -0.087 0.000 1.233 45 Q HN 0.083 nan 8.270 nan 0.000 0.401 46 R N 1.843 122.296 120.500 -0.077 0.000 2.532 46 R HA 0.456 4.797 4.340 0.000 0.000 0.272 46 R C -0.126 176.153 176.300 -0.035 0.000 1.032 46 R CA -0.621 55.415 56.100 -0.107 0.000 1.089 46 R CB 0.521 30.828 30.300 0.012 0.000 1.098 46 R HN 0.536 nan 8.270 nan 0.000 0.526 47 L N -0.278 120.921 121.223 -0.041 0.000 2.343 47 L HA 0.543 4.883 4.340 0.000 0.000 0.275 47 L C 0.947 177.968 176.870 0.252 0.000 1.056 47 L CA -0.952 53.904 54.840 0.027 0.000 0.804 47 L CB 0.647 42.537 42.059 -0.281 0.000 1.203 47 L HN 0.596 nan 8.230 nan 0.000 0.440 48 G N 1.015 109.990 108.800 0.291 0.000 2.683 48 G HA2 0.262 4.222 3.960 0.000 0.000 0.260 48 G HA3 0.262 4.222 3.960 0.000 0.000 0.260 48 G C -1.838 173.170 174.900 0.180 0.000 1.238 48 G CA -0.899 44.323 45.100 0.204 0.000 0.934 48 G HN 0.582 nan 8.290 nan 0.000 0.534 49 P HA -0.047 nan 4.420 nan 0.000 0.222 49 P C 1.589 178.877 177.300 -0.019 0.000 1.147 49 P CA 1.008 64.112 63.100 0.007 0.000 0.790 49 P CB 0.197 31.880 31.700 -0.029 0.000 0.780 50 E N -1.407 118.755 120.200 -0.064 0.000 2.472 50 E HA -0.167 4.183 4.350 0.000 0.000 0.200 50 E C 0.966 177.386 176.600 -0.299 0.000 1.046 50 E CA 1.137 57.422 56.400 -0.192 0.000 0.871 50 E CB -0.944 28.597 29.700 -0.266 0.000 0.806 50 E HN 0.422 nan 8.360 nan 0.000 0.533 51 Y N 0.572 120.846 120.300 -0.042 0.000 2.524 51 Y HA 0.162 4.712 4.550 0.000 0.000 0.270 51 Y C 1.141 176.981 175.900 -0.100 0.000 1.094 51 Y CA -0.382 57.679 58.100 -0.065 0.000 1.276 51 Y CB 0.575 39.009 38.460 -0.045 0.000 1.130 51 Y HN -0.085 nan 8.280 nan 0.000 0.536 52 I N 1.383 121.991 120.570 0.063 0.000 2.441 52 I HA 0.173 4.343 4.170 0.000 0.000 0.287 52 I C 0.434 176.458 176.117 -0.156 0.000 1.049 52 I CA -0.318 60.958 61.300 -0.040 0.000 1.381 52 I CB 0.386 38.393 38.000 0.011 0.000 1.409 52 I HN 0.011 nan 8.210 nan 0.000 0.523 53 S N 4.137 119.630 115.700 -0.345 0.000 2.704 53 S HA 0.910 5.380 4.470 0.000 0.000 0.296 53 S C -0.372 173.965 174.600 -0.438 0.000 1.138 53 S CA -0.697 57.262 58.200 -0.403 0.000 0.875 53 S CB 2.272 65.184 63.200 -0.481 0.000 1.151 53 S HN 0.701 nan 8.310 nan 0.000 0.500 54 S N -0.319 115.283 115.700 -0.164 0.000 2.607 54 S HA 0.888 5.358 4.470 0.000 0.000 0.273 54 S C -0.916 173.835 174.600 0.251 0.000 1.148 54 S CA -1.198 57.056 58.200 0.091 0.000 0.833 54 S CB 1.714 64.944 63.200 0.050 0.000 1.130 54 S HN 1.227 nan 8.310 nan 0.000 0.470 55 R N -0.197 120.464 120.500 0.269 0.000 2.817 55 R HA 0.693 5.033 4.340 0.000 0.000 0.268 55 R C -1.250 175.113 176.300 0.105 0.000 1.027 55 R CA -1.116 55.091 56.100 0.178 0.000 0.928 55 R CB 0.861 31.253 30.300 0.154 0.000 1.228 55 R HN 0.486 nan 8.270 nan 0.000 0.469 56 M N 1.845 121.487 119.600 0.071 0.000 2.108 56 M HA 0.396 4.876 4.480 0.000 0.000 0.354 56 M C -0.153 176.172 176.300 0.043 0.000 1.229 56 M CA -0.681 54.650 55.300 0.052 0.000 1.081 56 M CB 1.117 33.742 32.600 0.042 0.000 1.606 56 M HN 0.896 nan 8.290 nan 0.000 0.467 57 A N 2.955 125.799 122.820 0.040 0.000 2.313 57 A HA 0.583 4.903 4.320 0.000 0.000 0.261 57 A C 1.344 178.946 177.584 0.030 0.000 1.090 57 A CA 0.146 52.203 52.037 0.033 0.000 0.807 57 A CB -0.115 18.903 19.000 0.031 0.000 1.055 57 A HN 0.986 nan 8.150 nan 0.000 0.492 58 G N 0.324 109.142 108.800 0.030 0.000 2.442 58 G HA2 -0.028 3.932 3.960 0.000 0.000 0.219 58 G HA3 -0.028 3.932 3.960 0.000 0.000 0.219 58 G C 1.168 176.082 174.900 0.024 0.000 1.141 58 G CA 1.100 46.218 45.100 0.030 0.000 0.763 58 G HN 1.328 nan 8.290 nan 0.000 0.554 59 G N 0.075 108.888 108.800 0.021 0.000 3.186 59 G HA2 0.374 4.334 3.960 0.000 0.000 0.214 59 G HA3 0.374 4.334 3.960 0.000 0.000 0.214 59 G C 1.200 176.111 174.900 0.018 0.000 1.222 59 G CA 0.448 45.559 45.100 0.017 0.000 0.921 59 G HN 1.332 nan 8.290 nan 0.000 0.504 60 G N -0.170 108.643 108.800 0.021 0.000 2.305 60 G HA2 -0.229 3.731 3.960 0.000 0.000 0.287 60 G HA3 -0.229 3.731 3.960 0.000 0.000 0.287 60 G C 0.119 175.032 174.900 0.021 0.000 1.036 60 G CA 0.562 45.675 45.100 0.021 0.000 0.887 60 G HN 1.072 nan 8.290 nan 0.000 0.505 61 Q N -1.147 118.668 119.800 0.025 0.000 2.347 61 Q HA 0.660 5.000 4.340 0.000 0.000 0.271 61 Q C -0.106 175.915 176.000 0.035 0.000 1.064 61 Q CA -1.243 54.576 55.803 0.026 0.000 0.800 61 Q CB 2.089 30.840 28.738 0.023 0.000 1.304 61 Q HN 0.175 nan 8.270 nan 0.000 0.438 62 K N 1.619 122.041 120.400 0.036 0.000 2.489 62 K HA 0.186 4.506 4.320 0.000 0.000 0.278 62 K C -1.141 175.495 176.600 0.061 0.000 1.000 62 K CA 0.003 56.319 56.287 0.048 0.000 1.012 62 K CB 0.597 33.118 32.500 0.036 0.000 0.903 62 K HN 0.537 nan 8.250 nan 0.000 0.485 63 V N 5.185 125.154 119.914 0.092 0.000 2.482 63 V HA 0.183 4.303 4.120 0.000 0.000 0.295 63 V C -0.357 175.853 176.094 0.193 0.000 1.026 63 V CA -1.006 61.365 62.300 0.118 0.000 0.856 63 V CB 1.429 33.315 31.823 0.105 0.000 1.001 63 V HN 0.908 nan 8.190 nan 0.000 0.424 64 C N 5.497 124.893 119.300 0.160 0.000 2.466 64 C HA 0.861 5.321 4.460 0.000 0.000 0.379 64 C C -0.195 174.945 174.990 0.251 0.000 1.251 64 C CA -0.507 58.600 59.018 0.149 0.000 2.263 64 C CB -0.109 27.681 27.740 0.084 0.000 2.511 64 C HN 0.951 nan 8.230 nan 0.000 0.573 65 Y N -0.462 119.864 120.300 0.045 0.000 2.713 65 Y HA 0.774 5.324 4.550 0.000 0.000 0.335 65 Y C -1.419 174.502 175.900 0.035 0.000 1.222 65 Y CA -1.508 56.613 58.100 0.035 0.000 1.061 65 Y CB 0.397 38.873 38.460 0.027 0.000 1.314 65 Y HN 0.483 nan 8.280 nan 0.000 0.453 66 I N 1.955 122.586 120.570 0.102 0.000 2.493 66 I HA 0.357 4.527 4.170 0.000 0.000 0.298 66 I C -0.563 175.630 176.117 0.126 0.000 0.998 66 I CA -0.938 60.360 61.300 -0.002 0.000 1.137 66 I CB 1.904 39.911 38.000 0.012 0.000 1.310 66 I HN 0.605 nan 8.210 nan 0.000 0.445 67 E N 3.145 123.345 120.200 0.001 0.000 2.354 67 E HA 0.133 4.483 4.350 0.000 0.000 0.269 67 E C 1.046 177.618 176.600 -0.047 0.000 1.036 67 E CA -0.062 56.373 56.400 0.059 0.000 0.876 67 E CB 1.299 30.979 29.700 -0.033 0.000 1.009 67 E HN 0.862 nan 8.360 nan 0.000 0.416 68 G N 2.938 111.777 108.800 0.064 0.000 2.505 68 G HA2 -0.347 3.613 3.960 0.000 0.000 0.220 68 G HA3 -0.347 3.613 3.960 0.000 0.000 0.220 68 G C 1.264 176.196 174.900 0.054 0.000 1.145 68 G CA 1.362 46.499 45.100 0.062 0.000 0.761 68 G HN 0.818 nan 8.290 nan 0.000 0.571 69 H N 0.059 119.182 119.070 0.089 0.000 2.457 69 H HA 0.122 4.678 4.556 0.000 0.000 0.294 69 H C 2.308 177.689 175.328 0.088 0.000 1.064 69 H CA 0.983 57.083 56.048 0.087 0.000 1.330 69 H CB -0.248 29.560 29.762 0.076 0.000 1.395 69 H HN 0.291 nan 8.280 nan 0.000 0.541 70 R N 0.720 120.993 120.500 -0.378 0.000 2.090 70 R HA 0.006 4.347 4.340 0.000 0.000 0.228 70 R C 2.571 178.865 176.300 -0.010 0.000 1.110 70 R CA 0.992 57.019 56.100 -0.122 0.000 0.973 70 R CB -0.145 30.096 30.300 -0.097 0.000 0.869 70 R HN 0.211 nan 8.270 nan 0.000 0.440 71 V N 1.663 121.546 119.914 -0.051 0.000 2.358 71 V HA -0.213 3.907 4.120 0.000 0.000 0.246 71 V C 2.365 178.401 176.094 -0.098 0.000 1.047 71 V CA 1.544 63.797 62.300 -0.079 0.000 1.035 71 V CB -0.386 31.394 31.823 -0.072 0.000 0.658 71 V HN 0.217 nan 8.190 nan 0.000 0.452 72 I N 0.522 121.088 120.570 -0.007 0.000 2.226 72 I HA -0.236 3.934 4.170 0.000 0.000 0.245 72 I C 2.342 178.516 176.117 0.095 0.000 1.100 72 I CA 1.487 62.831 61.300 0.074 0.000 1.374 72 I CB -0.442 37.690 38.000 0.220 0.000 1.057 72 I HN 0.362 nan 8.210 nan 0.000 0.413 73 N N 0.654 119.415 118.700 0.102 0.000 2.244 73 N HA -0.078 4.662 4.740 0.000 0.000 0.183 73 N C 1.933 177.467 175.510 0.041 0.000 1.016 73 N CA 1.046 54.164 53.050 0.113 0.000 0.866 73 N CB -0.265 38.302 38.487 0.133 0.000 0.980 73 N HN 0.308 nan 8.380 nan 0.000 0.430 74 L N 0.687 121.894 121.223 -0.027 0.000 2.017 74 L HA -0.141 4.199 4.340 0.000 0.000 0.208 74 L C 2.397 179.140 176.870 -0.211 0.000 1.073 74 L CA 1.316 56.084 54.840 -0.120 0.000 0.745 74 L CB -0.481 41.461 42.059 -0.194 0.000 0.894 74 L HN 0.105 nan 8.230 nan 0.000 0.432 75 A N 0.023 122.666 122.820 -0.295 0.000 1.877 75 A HA -0.225 4.095 4.320 0.000 0.000 0.216 75 A C 2.060 179.537 177.584 -0.178 0.000 1.186 75 A CA 1.976 53.718 52.037 -0.493 0.000 0.620 75 A CB -0.625 17.622 19.000 -1.256 0.000 0.822 75 A HN 0.457 nan 8.150 nan 0.000 0.443 76 N N -0.039 118.736 118.700 0.126 0.000 2.166 76 N HA -0.120 4.620 4.740 0.000 0.000 0.186 76 N C 1.523 177.165 175.510 0.221 0.000 1.019 76 N CA 1.384 54.679 53.050 0.409 0.000 0.856 76 N CB -0.285 38.452 38.487 0.417 0.000 0.993 76 N HN 0.482 nan 8.380 nan 0.000 0.426 77 E N 0.289 120.537 120.200 0.080 0.000 2.158 77 E HA -0.062 4.288 4.350 0.000 0.000 0.191 77 E C 1.825 178.381 176.600 -0.073 0.000 0.982 77 E CA 0.355 56.772 56.400 0.028 0.000 0.823 77 E CB -0.160 29.546 29.700 0.010 0.000 0.766 77 E HN 0.265 nan 8.360 nan 0.000 0.468 78 M N -0.504 118.955 119.600 -0.235 0.000 2.156 78 M HA -0.033 4.447 4.480 0.000 0.000 0.264 78 M C 1.044 177.048 176.300 -0.493 0.000 1.067 78 M CA 1.483 56.473 55.300 -0.517 0.000 1.131 78 M CB -0.026 32.002 32.600 -0.953 0.000 1.368 78 M HN -0.013 nan 8.290 nan 0.000 0.416 79 F N -0.306 119.656 119.950 0.021 0.000 2.706 79 F HA 0.583 5.110 4.527 0.000 0.000 0.308 79 F C 1.125 177.033 175.800 0.179 0.000 1.095 79 F CA 0.079 58.151 58.000 0.120 0.000 1.244 79 F CB -0.298 38.806 39.000 0.174 0.000 1.063 79 F HN 0.209 nan 8.300 nan 0.000 0.582 80 G N 0.454 109.454 108.800 0.334 0.000 2.719 80 G HA2 -0.279 3.681 3.960 0.000 0.000 0.686 80 G HA3 -0.279 3.681 3.960 0.000 0.000 0.686 80 G C 0.205 175.275 174.900 0.283 0.000 1.201 80 G CA -0.389 44.852 45.100 0.234 0.000 0.768 80 G HN 0.397 nan 8.290 nan 0.000 0.629 81 Y N -0.305 120.141 120.300 0.245 0.000 2.315 81 Y HA -0.117 4.433 4.550 0.000 0.000 0.288 81 Y C 1.811 177.755 175.900 0.074 0.000 1.154 81 Y CA 1.920 60.131 58.100 0.185 0.000 1.229 81 Y CB -0.273 38.254 38.460 0.112 0.000 0.980 81 Y HN 0.698 nan 8.280 nan 0.000 0.540 82 N N -0.537 117.790 118.700 -0.621 0.000 2.238 82 N HA 0.265 5.005 4.740 0.000 0.000 0.222 82 N C 1.333 176.856 175.510 0.022 0.000 1.133 82 N CA 0.218 53.046 53.050 -0.369 0.000 0.854 82 N CB 0.329 38.464 38.487 -0.586 0.000 1.041 82 N HN 0.332 nan 8.380 nan 0.000 0.510 83 G N 0.157 109.053 108.800 0.160 0.000 3.020 83 G HA2 0.083 4.043 3.960 0.000 0.000 0.217 83 G HA3 0.083 4.043 3.960 0.000 0.000 0.217 83 G C -0.228 174.917 174.900 0.408 0.000 1.144 83 G CA -0.367 44.912 45.100 0.299 0.000 0.760 83 G HN 0.496 nan 8.290 nan 0.000 0.548 84 W N -1.230 120.209 121.300 0.232 0.000 3.083 84 W HA 0.798 5.458 4.660 0.000 0.000 0.333 84 W C -1.201 175.396 176.519 0.130 0.000 1.217 84 W CA -1.601 55.827 57.345 0.137 0.000 1.170 84 W CB 1.028 30.435 29.460 -0.089 0.000 1.437 84 W HN 0.214 nan 8.180 nan 0.000 0.557 85 A N 2.286 125.143 122.820 0.061 0.000 2.602 85 A HA 0.836 5.157 4.320 0.000 0.000 0.290 85 A C -1.493 176.191 177.584 0.166 0.000 1.114 85 A CA -0.651 51.211 52.037 -0.292 0.000 0.683 85 A CB 2.022 20.679 19.000 -0.573 0.000 1.281 85 A HN 1.307 nan 8.150 nan 0.000 0.416 86 H N -0.745 118.282 119.070 -0.072 0.000 3.046 86 H HA 0.822 5.378 4.556 0.000 0.000 0.363 86 H C -1.202 174.141 175.328 0.026 0.000 1.203 86 H CA -0.076 56.031 56.048 0.098 0.000 1.169 86 H CB 1.321 31.234 29.762 0.251 0.000 1.851 86 H HN 1.185 nan 8.280 nan 0.000 0.546 87 S N 1.863 117.575 115.700 0.019 0.000 2.627 87 S HA 0.625 5.095 4.470 0.000 0.000 0.283 87 S C -0.545 174.094 174.600 0.065 0.000 1.127 87 S CA -1.013 57.150 58.200 -0.061 0.000 0.863 87 S CB 1.676 64.850 63.200 -0.044 0.000 1.121 87 S HN 0.549 nan 8.310 nan 0.000 0.479 88 I N 2.732 123.326 120.570 0.040 0.000 2.307 88 I HA 0.200 4.370 4.170 0.000 0.000 0.287 88 I C 1.622 177.790 176.117 0.084 0.000 1.054 88 I CA -0.492 60.863 61.300 0.091 0.000 1.218 88 I CB 1.275 39.315 38.000 0.067 0.000 1.398 88 I HN 1.022 nan 8.210 nan 0.000 0.475 89 T N 1.975 116.602 114.554 0.123 0.000 2.867 89 T HA -0.103 4.247 4.350 0.000 0.000 0.268 89 T C 0.675 175.427 174.700 0.086 0.000 1.057 89 T CA 0.856 63.008 62.100 0.085 0.000 1.136 89 T CB 0.134 69.051 68.868 0.082 0.000 0.874 89 T HN 0.630 nan 8.240 nan 0.000 0.466 90 Q N -0.459 119.443 119.800 0.170 0.000 2.617 90 Q HA 0.318 4.658 4.340 0.000 0.000 0.270 90 Q C -2.349 173.797 176.000 0.243 0.000 0.967 90 Q CA -0.682 55.221 55.803 0.166 0.000 0.887 90 Q CB 1.782 30.585 28.738 0.109 0.000 1.516 90 Q HN 0.410 nan 8.270 nan 0.000 0.395 91 Q N 2.704 122.590 119.800 0.144 0.000 2.304 91 Q HA 0.464 4.804 4.340 0.000 0.000 0.270 91 Q C -1.858 174.185 176.000 0.073 0.000 1.035 91 Q CA -0.512 55.348 55.803 0.095 0.000 0.781 91 Q CB 1.667 30.420 28.738 0.025 0.000 1.261 91 Q HN 0.603 nan 8.270 nan 0.000 0.444 92 N N 3.288 122.031 118.700 0.072 0.000 2.346 92 N HA 0.291 5.031 4.740 0.000 0.000 0.289 92 N C -1.436 174.065 175.510 -0.016 0.000 1.027 92 N CA -0.259 52.824 53.050 0.055 0.000 0.864 92 N CB 2.077 40.643 38.487 0.132 0.000 1.370 92 N HN 0.387 nan 8.380 nan 0.000 0.481 93 V N 3.970 123.863 119.914 -0.035 0.000 2.405 93 V HA 0.057 4.177 4.120 0.000 0.000 0.264 93 V C 0.967 177.039 176.094 -0.036 0.000 1.048 93 V CA -0.161 62.084 62.300 -0.092 0.000 0.966 93 V CB 1.001 32.772 31.823 -0.087 0.000 1.015 93 V HN 0.650 nan 8.190 nan 0.000 0.477 94 D N 4.157 124.526 120.400 -0.052 0.000 2.117 94 D HA 0.034 4.674 4.640 0.000 0.000 0.198 94 D C 0.172 176.617 176.300 0.240 0.000 0.982 94 D CA 1.709 55.788 54.000 0.132 0.000 0.828 94 D CB 0.178 41.158 40.800 0.300 0.000 0.967 94 D HN 0.602 nan 8.370 nan 0.000 0.464 95 F N -2.967 117.034 119.950 0.086 0.000 2.746 95 F HA 0.467 4.994 4.527 0.000 0.000 0.311 95 F C -1.771 174.086 175.800 0.096 0.000 1.135 95 F CA -1.348 56.706 58.000 0.091 0.000 0.954 95 F CB 1.064 40.128 39.000 0.108 0.000 1.276 95 F HN -0.376 nan 8.300 nan 0.000 0.440 96 V N 2.551 122.614 119.914 0.248 0.000 2.398 96 V HA 0.415 4.535 4.120 0.000 0.000 0.282 96 V C -1.392 174.935 176.094 0.389 0.000 1.014 96 V CA -0.405 62.025 62.300 0.216 0.000 0.838 96 V CB 1.218 33.090 31.823 0.083 0.000 1.018 96 V HN 0.748 nan 8.190 nan 0.000 0.432 97 D N 3.632 124.350 120.400 0.529 0.000 2.256 97 D HA 0.555 5.195 4.640 0.000 0.000 0.246 97 D C -0.609 175.949 176.300 0.429 0.000 1.042 97 D CA -0.330 53.929 54.000 0.431 0.000 0.841 97 D CB 2.909 43.931 40.800 0.369 0.000 1.223 97 D HN 0.406 nan 8.370 nan 0.000 0.470 98 L N 2.186 123.545 121.223 0.226 0.000 2.295 98 L HA 0.381 4.721 4.340 0.000 0.000 0.281 98 L C -0.069 176.811 176.870 0.017 0.000 1.018 98 L CA 0.037 54.847 54.840 -0.051 0.000 0.841 98 L CB 0.442 42.401 42.059 -0.166 0.000 1.218 98 L HN 0.285 nan 8.230 nan 0.000 0.424 99 N N 3.278 122.034 118.700 0.094 0.000 2.184 99 N HA 0.221 4.961 4.740 0.000 0.000 0.206 99 N C -0.357 175.159 175.510 0.010 0.000 1.151 99 N CA -0.027 53.040 53.050 0.029 0.000 0.878 99 N CB 0.386 38.824 38.487 -0.081 0.000 1.014 99 N HN 0.724 nan 8.380 nan 0.000 0.512 100 N N -1.223 117.476 118.700 -0.002 0.000 2.451 100 N HA 0.021 4.762 4.740 0.000 0.000 0.233 100 N C 0.526 175.993 175.510 -0.072 0.000 1.718 100 N CA -0.174 52.866 53.050 -0.016 0.000 1.506 100 N CB -0.008 38.496 38.487 0.028 0.000 1.111 100 N HN -0.035 nan 8.380 nan 0.000 1.023 101 G N 0.328 109.079 108.800 -0.082 0.000 3.596 101 G HA2 0.309 4.269 3.960 0.000 0.000 0.274 101 G HA3 0.309 4.269 3.960 0.000 0.000 0.274 101 G C -0.167 174.596 174.900 -0.228 0.000 1.007 101 G CA -0.048 44.969 45.100 -0.139 0.000 0.825 101 G HN 0.100 nan 8.290 nan 0.000 0.508 102 K N 0.074 120.349 120.400 -0.209 0.000 2.208 102 K HA 0.639 4.959 4.320 0.000 0.000 0.247 102 K C -1.384 174.968 176.600 -0.413 0.000 0.953 102 K CA -0.732 55.408 56.287 -0.245 0.000 0.837 102 K CB 1.989 34.429 32.500 -0.101 0.000 1.131 102 K HN 0.018 nan 8.250 nan 0.000 0.431 103 F N 1.135 120.947 119.950 -0.231 0.000 2.450 103 F HA 0.362 4.889 4.527 0.000 0.000 0.332 103 F C -0.502 174.964 175.800 -0.557 0.000 1.093 103 F CA -0.642 57.236 58.000 -0.203 0.000 1.003 103 F CB 1.000 39.942 39.000 -0.096 0.000 1.151 103 F HN 0.324 nan 8.300 nan 0.000 0.474 104 Y N 1.888 122.389 120.300 0.335 0.000 2.326 104 Y HA 0.624 5.174 4.550 0.000 0.000 0.331 104 Y C -0.706 175.391 175.900 0.328 0.000 0.962 104 Y CA -1.088 57.206 58.100 0.323 0.000 1.167 104 Y CB 1.643 40.304 38.460 0.334 0.000 1.148 104 Y HN 0.196 nan 8.280 nan 0.000 0.463 105 V N 2.386 122.375 119.914 0.125 0.000 2.588 105 V HA 0.834 4.954 4.120 0.000 0.000 0.304 105 V C 0.006 175.820 176.094 -0.468 0.000 1.042 105 V CA -0.917 61.220 62.300 -0.272 0.000 0.877 105 V CB 2.065 33.770 31.823 -0.196 0.000 0.996 105 V HN 0.885 nan 8.190 nan 0.000 0.425 106 G N 2.870 111.015 108.800 -1.092 0.000 2.557 106 G HA2 0.659 4.619 3.960 0.000 0.000 0.310 106 G HA3 0.659 4.619 3.960 0.000 0.000 0.310 106 G C -1.348 173.181 174.900 -0.619 0.000 1.328 106 G CA -0.465 44.278 45.100 -0.597 0.000 0.945 106 G HN 0.549 nan 8.290 nan 0.000 0.494 107 V N 1.571 120.988 119.914 -0.829 0.000 2.735 107 V HA 0.597 4.717 4.120 0.000 0.000 0.310 107 V C 0.208 175.709 176.094 -0.988 0.000 1.061 107 V CA -0.854 61.035 62.300 -0.686 0.000 0.913 107 V CB 1.683 33.262 31.823 -0.407 0.000 1.005 107 V HN 1.144 nan 8.190 nan 0.000 0.428 108 C N 2.445 121.437 119.300 -0.513 0.000 2.529 108 C HA 1.033 5.493 4.460 0.000 0.000 0.329 108 C C 0.016 174.866 174.990 -0.233 0.000 1.194 108 C CA -0.614 58.197 59.018 -0.345 0.000 1.779 108 C CB 0.719 28.427 27.740 -0.054 0.000 2.322 108 C HN 1.294 nan 8.230 nan 0.000 0.500 109 A N 1.692 124.330 122.820 -0.304 0.000 2.449 109 A HA 0.850 5.170 4.320 0.000 0.000 0.302 109 A C -1.377 175.983 177.584 -0.373 0.000 1.048 109 A CA -0.354 51.569 52.037 -0.190 0.000 0.708 109 A CB 0.803 19.752 19.000 -0.085 0.000 1.274 109 A HN 0.809 nan 8.150 nan 0.000 0.410 110 F N 1.705 121.687 119.950 0.053 0.000 2.402 110 F HA 0.522 5.049 4.527 0.000 0.000 0.355 110 F C 0.024 175.874 175.800 0.083 0.000 1.123 110 F CA -0.530 57.511 58.000 0.069 0.000 1.021 110 F CB 2.076 41.112 39.000 0.059 0.000 1.160 110 F HN 0.261 nan 8.300 nan 0.000 0.451 111 V N 4.431 124.464 119.914 0.198 0.000 2.417 111 V HA 0.488 4.608 4.120 0.000 0.000 0.291 111 V C -0.193 176.040 176.094 0.231 0.000 1.024 111 V CA -0.946 61.481 62.300 0.211 0.000 0.861 111 V CB 1.781 33.719 31.823 0.193 0.000 0.985 111 V HN 0.643 nan 8.190 nan 0.000 0.436 112 R N 3.087 123.728 120.500 0.235 0.000 2.295 112 R HA 0.696 5.036 4.340 0.000 0.000 0.324 112 R C -1.163 175.316 176.300 0.300 0.000 0.968 112 R CA -0.320 55.923 56.100 0.238 0.000 0.837 112 R CB 1.807 32.203 30.300 0.160 0.000 1.133 112 R HN 0.591 nan 8.270 nan 0.000 0.450 113 V N 4.154 124.282 119.914 0.358 0.000 2.547 113 V HA 0.457 4.577 4.120 0.000 0.000 0.299 113 V C -1.029 175.346 176.094 0.468 0.000 1.040 113 V CA -0.343 62.231 62.300 0.457 0.000 0.913 113 V CB 1.811 33.949 31.823 0.525 0.000 0.992 113 V HN 0.882 nan 8.190 nan 0.000 0.449 114 Q N 3.925 124.003 119.800 0.463 0.000 2.421 114 Q HA 0.533 4.873 4.340 0.000 0.000 0.280 114 Q C -2.070 174.185 176.000 0.424 0.000 1.085 114 Q CA -0.851 55.218 55.803 0.443 0.000 0.807 114 Q CB 2.241 31.221 28.738 0.404 0.000 1.405 114 Q HN 0.700 nan 8.270 nan 0.000 0.419 115 L N 2.450 123.803 121.223 0.217 0.000 2.387 115 L HA 0.322 4.662 4.340 0.000 0.000 0.266 115 L C 1.258 177.902 176.870 -0.376 0.000 1.059 115 L CA 0.113 54.947 54.840 -0.010 0.000 0.801 115 L CB 1.108 43.117 42.059 -0.084 0.000 1.223 115 L HN 0.781 nan 8.230 nan 0.000 0.456 116 K N -0.880 119.138 120.400 -0.637 0.000 2.360 116 K HA -0.191 4.129 4.320 0.000 0.000 0.201 116 K C 0.799 176.954 176.600 -0.742 0.000 1.046 116 K CA 1.447 57.026 56.287 -1.180 0.000 0.940 116 K CB -0.038 32.081 32.500 -0.634 0.000 0.748 116 K HN 0.484 nan 8.250 nan 0.000 0.465 117 D N 0.461 120.584 120.400 -0.460 0.000 2.117 117 D HA -0.098 4.542 4.640 0.000 0.000 0.197 117 D C 1.445 177.658 176.300 -0.144 0.000 0.987 117 D CA 2.272 56.127 54.000 -0.241 0.000 0.829 117 D CB 0.013 40.841 40.800 0.046 0.000 0.961 117 D HN 0.509 nan 8.370 nan 0.000 0.460 118 G N -0.906 107.829 108.800 -0.108 0.000 2.231 118 G HA2 -0.210 3.750 3.960 0.000 0.000 0.206 118 G HA3 -0.210 3.750 3.960 0.000 0.000 0.206 118 G C 0.339 175.350 174.900 0.184 0.000 0.996 118 G CA 0.494 45.604 45.100 0.016 0.000 0.645 118 G HN 0.632 nan 8.290 nan 0.000 0.498 119 S N 0.348 116.126 115.700 0.129 0.000 2.579 119 S HA 0.695 5.165 4.470 0.000 0.000 0.275 119 S C -0.178 174.516 174.600 0.158 0.000 1.345 119 S CA 0.600 58.845 58.200 0.075 0.000 1.031 119 S CB 1.099 64.345 63.200 0.076 0.000 0.892 119 S HN 1.849 nan 8.310 nan 0.000 0.529 120 Y N -2.106 118.132 120.300 -0.104 0.000 2.689 120 Y HA 0.736 5.286 4.550 0.000 0.000 0.333 120 Y C -1.209 174.395 175.900 -0.493 0.000 1.208 120 Y CA -1.405 56.630 58.100 -0.107 0.000 1.055 120 Y CB 0.802 39.265 38.460 0.006 0.000 1.304 120 Y HN 0.830 nan 8.280 nan 0.000 0.455 121 H N -0.073 119.077 119.070 0.133 0.000 2.954 121 H HA 0.492 5.048 4.556 0.000 0.000 0.361 121 H C -1.671 173.743 175.328 0.143 0.000 1.122 121 H CA -0.934 55.111 56.048 -0.004 0.000 1.217 121 H CB 2.529 32.111 29.762 -0.299 0.000 1.776 121 H HN 0.780 nan 8.280 nan 0.000 0.533 122 E N 2.340 122.705 120.200 0.275 0.000 2.266 122 E HA 0.340 4.690 4.350 0.000 0.000 0.268 122 E C -1.437 175.277 176.600 0.190 0.000 0.879 122 E CA -0.706 55.836 56.400 0.237 0.000 0.762 122 E CB 1.975 31.820 29.700 0.243 0.000 1.199 122 E HN 0.538 nan 8.360 nan 0.000 0.422 123 D N 1.477 121.980 120.400 0.171 0.000 2.626 123 D HA 0.351 4.991 4.640 0.000 0.000 0.278 123 D C -1.237 175.095 176.300 0.053 0.000 1.211 123 D CA -0.405 53.665 54.000 0.117 0.000 0.903 123 D CB 2.246 43.080 40.800 0.056 0.000 1.408 123 D HN 0.250 nan 8.370 nan 0.000 0.454 124 V N -0.550 119.333 119.914 -0.051 0.000 2.612 124 V HA 0.946 5.066 4.120 0.000 0.000 0.301 124 V C 0.720 176.722 176.094 -0.155 0.000 1.046 124 V CA -0.653 61.465 62.300 -0.303 0.000 0.946 124 V CB 1.307 32.922 31.823 -0.348 0.000 1.003 124 V HN 0.564 nan 8.190 nan 0.000 0.459 125 G N 1.048 109.740 108.800 -0.181 0.000 2.498 125 G HA2 0.654 4.614 3.960 0.000 0.000 0.312 125 G HA3 0.654 4.614 3.960 0.000 0.000 0.312 125 G C -2.184 172.703 174.900 -0.021 0.000 1.230 125 G CA -0.654 44.407 45.100 -0.064 0.000 0.968 125 G HN 0.652 nan 8.290 nan 0.000 0.481 126 Y N -0.580 119.660 120.300 -0.099 0.000 2.512 126 Y HA 0.649 5.199 4.550 0.000 0.000 0.348 126 Y C 0.241 176.100 175.900 -0.067 0.000 0.990 126 Y CA -0.530 57.519 58.100 -0.085 0.000 1.033 126 Y CB 2.655 41.081 38.460 -0.057 0.000 1.259 126 Y HN 0.805 nan 8.280 nan 0.000 0.461 127 G N 2.628 111.183 108.800 -0.408 0.000 2.590 127 G HA2 0.603 4.563 3.960 0.000 0.000 0.310 127 G HA3 0.603 4.563 3.960 0.000 0.000 0.310 127 G C -2.192 172.603 174.900 -0.175 0.000 1.347 127 G CA -0.672 44.300 45.100 -0.214 0.000 0.963 127 G HN 0.532 nan 8.290 nan 0.000 0.494 128 V N 0.660 120.561 119.914 -0.023 0.000 2.656 128 V HA 0.784 4.904 4.120 0.000 0.000 0.307 128 V C -0.204 175.891 176.094 0.002 0.000 1.051 128 V CA -0.865 61.456 62.300 0.035 0.000 0.893 128 V CB 2.052 33.963 31.823 0.147 0.000 0.999 128 V HN 0.764 nan 8.190 nan 0.000 0.426 129 S N 3.312 119.011 115.700 -0.002 0.000 2.776 129 S HA 0.540 5.010 4.470 0.000 0.000 0.284 129 S C -1.020 173.566 174.600 -0.023 0.000 1.160 129 S CA -0.538 57.649 58.200 -0.022 0.000 1.051 129 S CB 0.773 63.936 63.200 -0.060 0.000 1.037 129 S HN 0.819 nan 8.310 nan 0.000 0.485 130 E N 2.077 122.262 120.200 -0.026 0.000 2.199 130 E HA 0.580 4.930 4.350 0.000 0.000 0.265 130 E C 0.646 177.120 176.600 -0.210 0.000 0.882 130 E CA -0.540 55.784 56.400 -0.126 0.000 0.759 130 E CB 1.643 31.460 29.700 0.195 0.000 1.148 130 E HN 0.906 nan 8.360 nan 0.000 0.412 131 G N 2.619 111.104 108.800 -0.525 0.000 2.232 131 G HA2 -0.245 3.715 3.960 0.000 0.000 0.226 131 G HA3 -0.245 3.715 3.960 0.000 0.000 0.226 131 G C 0.271 175.093 174.900 -0.129 0.000 0.996 131 G CA -0.391 44.564 45.100 -0.242 0.000 0.626 131 G HN 0.390 nan 8.290 nan 0.000 0.509 132 L N 0.223 121.391 121.223 -0.091 0.000 2.464 132 L HA 0.381 4.721 4.340 0.000 0.000 0.264 132 L C 1.714 178.629 176.870 0.076 0.000 1.199 132 L CA -0.108 54.732 54.840 0.000 0.000 0.818 132 L CB 0.503 42.569 42.059 0.011 0.000 1.102 132 L HN 0.030 nan 8.230 nan 0.000 0.473 133 K N -0.073 120.386 120.400 0.097 0.000 2.361 133 K HA 0.064 4.384 4.320 0.000 0.000 0.194 133 K C 0.479 177.261 176.600 0.302 0.000 1.032 133 K CA 0.054 56.433 56.287 0.152 0.000 1.048 133 K CB 0.646 33.187 32.500 0.068 0.000 0.842 133 K HN 0.461 nan 8.250 nan 0.000 0.526 134 S N 1.592 117.402 115.700 0.184 0.000 2.452 134 S HA 0.119 4.589 4.470 0.000 0.000 0.284 134 S C 0.900 175.438 174.600 -0.103 0.000 1.171 134 S CA -0.421 57.826 58.200 0.077 0.000 1.064 134 S CB 1.224 64.430 63.200 0.009 0.000 0.967 134 S HN 0.152 nan 8.310 nan 0.000 0.484 135 K N 4.281 124.433 120.400 -0.413 0.000 2.026 135 K HA -0.082 4.238 4.320 0.000 0.000 0.208 135 K C 2.107 178.451 176.600 -0.426 0.000 1.048 135 K CA 1.401 57.118 56.287 -0.950 0.000 0.929 135 K CB -0.493 31.406 32.500 -1.002 0.000 0.713 135 K HN 0.752 nan 8.250 nan 0.000 0.439 136 A N 1.668 124.336 122.820 -0.253 0.000 1.873 136 A HA -0.187 4.133 4.320 0.000 0.000 0.218 136 A C 2.054 179.561 177.584 -0.129 0.000 1.193 136 A CA 1.398 53.340 52.037 -0.158 0.000 0.629 136 A CB -0.761 18.177 19.000 -0.102 0.000 0.826 136 A HN 0.306 nan 8.150 nan 0.000 0.447 137 L N 0.006 121.168 121.223 -0.101 0.000 2.191 137 L HA -0.117 4.223 4.340 0.000 0.000 0.212 137 L C 2.685 179.504 176.870 -0.085 0.000 1.103 137 L CA 2.002 56.798 54.840 -0.072 0.000 0.769 137 L CB -1.506 40.528 42.059 -0.043 0.000 0.908 137 L HN 0.387 nan 8.230 nan 0.000 0.438 138 S N -0.386 115.243 115.700 -0.119 0.000 2.345 138 S HA -0.089 4.381 4.470 0.000 0.000 0.219 138 S C 1.884 176.403 174.600 -0.136 0.000 1.031 138 S CA 0.523 58.653 58.200 -0.118 0.000 0.984 138 S CB -0.056 63.063 63.200 -0.134 0.000 0.874 138 S HN 0.187 nan 8.310 nan 0.000 0.451 139 L N 2.118 123.240 121.223 -0.169 0.000 2.017 139 L HA -0.073 4.267 4.340 0.000 0.000 0.208 139 L C 2.454 179.251 176.870 -0.121 0.000 1.073 139 L CA 1.789 56.535 54.840 -0.156 0.000 0.745 139 L CB -1.323 40.639 42.059 -0.160 0.000 0.894 139 L HN 0.432 nan 8.230 nan 0.000 0.432 140 E N -0.263 119.876 120.200 -0.102 0.000 2.058 140 E HA -0.308 4.042 4.350 0.000 0.000 0.194 140 E C 2.291 178.849 176.600 -0.070 0.000 0.997 140 E CA 1.810 58.165 56.400 -0.076 0.000 0.801 140 E CB -0.097 29.567 29.700 -0.061 0.000 0.746 140 E HN 0.411 nan 8.360 nan 0.000 0.450 141 K N 0.005 120.363 120.400 -0.071 0.000 2.026 141 K HA -0.155 4.165 4.320 0.000 0.000 0.208 141 K C 2.097 178.650 176.600 -0.078 0.000 1.048 141 K CA 1.287 57.538 56.287 -0.061 0.000 0.929 141 K CB -0.242 32.226 32.500 -0.053 0.000 0.713 141 K HN 0.194 nan 8.250 nan 0.000 0.439 142 A N 1.601 124.357 122.820 -0.107 0.000 1.898 142 A HA -0.141 4.179 4.320 0.000 0.000 0.216 142 A C 2.097 179.585 177.584 -0.161 0.000 1.181 142 A CA 1.345 53.293 52.037 -0.148 0.000 0.620 142 A CB -0.439 18.445 19.000 -0.194 0.000 0.819 142 A HN 0.347 nan 8.150 nan 0.000 0.442 143 R N -0.042 120.377 120.500 -0.136 0.000 2.073 143 R HA -0.104 4.236 4.340 0.000 0.000 0.234 143 R C 2.200 178.452 176.300 -0.081 0.000 1.134 143 R CA 1.611 57.641 56.100 -0.116 0.000 0.952 143 R CB -0.371 29.875 30.300 -0.091 0.000 0.850 143 R HN 0.494 nan 8.270 nan 0.000 0.433 144 K N 0.932 121.297 120.400 -0.059 0.000 2.057 144 K HA -0.160 4.160 4.320 0.000 0.000 0.207 144 K C 2.026 178.609 176.600 -0.028 0.000 1.049 144 K CA 1.444 57.714 56.287 -0.029 0.000 0.931 144 K CB -0.054 32.437 32.500 -0.016 0.000 0.714 144 K HN 0.295 nan 8.250 nan 0.000 0.440 145 E N 0.541 120.712 120.200 -0.048 0.000 2.150 145 E HA -0.134 4.216 4.350 0.000 0.000 0.193 145 E C 2.013 178.579 176.600 -0.055 0.000 0.985 145 E CA 0.741 57.115 56.400 -0.044 0.000 0.814 145 E CB -0.040 29.629 29.700 -0.052 0.000 0.752 145 E HN 0.322 nan 8.360 nan 0.000 0.466 146 A N 0.863 123.624 122.820 -0.098 0.000 1.902 146 A HA -0.158 4.162 4.320 0.000 0.000 0.217 146 A C 2.470 180.014 177.584 -0.067 0.000 1.181 146 A CA 1.201 53.163 52.037 -0.124 0.000 0.623 146 A CB -0.635 18.237 19.000 -0.214 0.000 0.818 146 A HN 0.113 nan 8.150 nan 0.000 0.443 147 V N -0.372 119.522 119.914 -0.033 0.000 2.261 147 V HA -0.226 3.894 4.120 0.000 0.000 0.246 147 V C 2.746 178.864 176.094 0.038 0.000 1.047 147 V CA 2.497 64.810 62.300 0.021 0.000 1.015 147 V CB -1.350 30.504 31.823 0.052 0.000 0.642 147 V HN 0.596 nan 8.190 nan 0.000 0.446 148 T N -0.451 114.122 114.554 0.032 0.000 2.759 148 T HA -0.238 4.112 4.350 0.000 0.000 0.269 148 T C 1.719 176.431 174.700 0.020 0.000 1.042 148 T CA 1.898 64.020 62.100 0.036 0.000 1.140 148 T CB -0.390 68.503 68.868 0.042 0.000 0.864 148 T HN 0.578 nan 8.240 nan 0.000 0.455 149 D N 0.705 121.108 120.400 0.005 0.000 2.117 149 D HA -0.032 4.608 4.640 0.000 0.000 0.197 149 D C 2.346 178.649 176.300 0.004 0.000 0.987 149 D CA 1.377 55.378 54.000 0.002 0.000 0.829 149 D CB -0.658 40.139 40.800 -0.005 0.000 0.961 149 D HN 0.379 nan 8.370 nan 0.000 0.460 150 G N 0.260 109.058 108.800 -0.002 0.000 2.408 150 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 150 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 150 G C 1.535 176.458 174.900 0.038 0.000 1.150 150 G CA 0.858 45.960 45.100 0.003 0.000 0.776 150 G HN 0.361 nan 8.290 nan 0.000 0.542 151 L N 0.637 121.883 121.223 0.039 0.000 2.046 151 L HA 0.059 4.399 4.340 0.000 0.000 0.208 151 L C 2.606 179.485 176.870 0.015 0.000 1.077 151 L CA 1.943 56.797 54.840 0.024 0.000 0.747 151 L CB -0.516 41.503 42.059 -0.066 0.000 0.896 151 L HN 0.121 nan 8.230 nan 0.000 0.432 152 K N -0.637 119.767 120.400 0.006 0.000 2.026 152 K HA -0.140 4.180 4.320 0.000 0.000 0.208 152 K C 2.173 178.774 176.600 0.002 0.000 1.048 152 K CA 1.737 58.024 56.287 -0.000 0.000 0.929 152 K CB -0.191 32.316 32.500 0.012 0.000 0.713 152 K HN 0.374 nan 8.250 nan 0.000 0.439 153 R N 0.502 121.006 120.500 0.007 0.000 2.081 153 R HA -0.089 4.251 4.340 0.000 0.000 0.235 153 R C 2.439 178.736 176.300 -0.006 0.000 1.131 153 R CA 1.221 57.319 56.100 -0.004 0.000 0.960 153 R CB -0.432 29.867 30.300 -0.002 0.000 0.856 153 R HN 0.179 nan 8.270 nan 0.000 0.436 154 A N 1.438 124.277 122.820 0.032 0.000 1.883 154 A HA -0.156 4.164 4.320 0.000 0.000 0.217 154 A C 2.052 179.653 177.584 0.029 0.000 1.186 154 A CA 1.161 53.232 52.037 0.056 0.000 0.624 154 A CB -0.446 18.640 19.000 0.143 0.000 0.822 154 A HN 0.100 nan 8.150 nan 0.000 0.444 155 L N 0.048 121.323 121.223 0.087 0.000 2.127 155 L HA -0.133 4.207 4.340 0.000 0.000 0.211 155 L C 2.525 179.444 176.870 0.081 0.000 1.089 155 L CA 1.570 56.511 54.840 0.168 0.000 0.757 155 L CB -1.159 40.942 42.059 0.071 0.000 0.899 155 L HN 0.406 nan 8.230 nan 0.000 0.434 156 R N -1.061 119.423 120.500 -0.027 0.000 2.117 156 R HA -0.163 4.177 4.340 0.000 0.000 0.243 156 R C 2.166 178.377 176.300 -0.148 0.000 1.143 156 R CA 1.505 57.560 56.100 -0.074 0.000 0.968 156 R CB -0.531 29.718 30.300 -0.086 0.000 0.863 156 R HN 0.340 nan 8.270 nan 0.000 0.444 157 S N 0.588 116.104 115.700 -0.306 0.000 2.440 157 S HA -0.125 4.345 4.470 0.000 0.000 0.240 157 S C 1.450 175.714 174.600 -0.560 0.000 1.014 157 S CA 1.209 59.043 58.200 -0.611 0.000 0.980 157 S CB -0.256 62.218 63.200 -1.211 0.000 0.775 157 S HN 0.279 nan 8.310 nan 0.000 0.499 158 F N 1.340 121.213 119.950 -0.128 0.000 2.558 158 F HA 0.288 4.815 4.527 0.000 0.000 0.298 158 F C 1.599 177.382 175.800 -0.028 0.000 1.119 158 F CA 0.426 58.437 58.000 0.018 0.000 1.451 158 F CB 0.166 39.282 39.000 0.194 0.000 1.091 158 F HN 0.350 nan 8.300 nan 0.000 0.563 159 G N -0.811 108.025 108.800 0.060 0.000 2.356 159 G HA2 -0.092 3.868 3.960 0.000 0.000 0.300 159 G HA3 -0.092 3.868 3.960 0.000 0.000 0.300 159 G C -0.249 174.599 174.900 -0.085 0.000 1.331 159 G CA -0.632 44.456 45.100 -0.019 0.000 0.905 159 G HN -0.179 nan 8.290 nan 0.000 0.587 160 N N -0.035 118.593 118.700 -0.120 0.000 2.120 160 N HA -0.139 4.601 4.740 0.000 0.000 0.188 160 N C 2.628 178.015 175.510 -0.206 0.000 1.024 160 N CA 1.853 54.795 53.050 -0.181 0.000 0.852 160 N CB -0.454 37.921 38.487 -0.186 0.000 1.003 160 N HN 0.853 nan 8.380 nan 0.000 0.424 161 A N 0.666 123.373 122.820 -0.189 0.000 2.076 161 A HA -0.068 4.252 4.320 0.000 0.000 0.220 161 A C 1.695 179.123 177.584 -0.259 0.000 1.160 161 A CA 0.917 52.812 52.037 -0.237 0.000 0.653 161 A CB -0.197 18.668 19.000 -0.226 0.000 0.801 161 A HN 0.164 nan 8.150 nan 0.000 0.455 162 L N -1.658 119.456 121.223 -0.182 0.000 2.700 162 L HA 0.264 4.604 4.340 0.000 0.000 0.234 162 L C 1.419 178.208 176.870 -0.136 0.000 1.156 162 L CA 1.272 56.021 54.840 -0.151 0.000 0.946 162 L CB -0.604 41.435 42.059 -0.033 0.000 1.216 162 L HN 0.626 nan 8.230 nan 0.000 0.493 163 G N 0.064 108.761 108.800 -0.172 0.000 2.192 163 G HA2 -0.272 3.688 3.960 0.000 0.000 0.193 163 G HA3 -0.272 3.688 3.960 0.000 0.000 0.193 163 G C 0.988 175.799 174.900 -0.150 0.000 0.999 163 G CA 0.332 45.341 45.100 -0.151 0.000 0.659 163 G HN 0.387 nan 8.290 nan 0.000 0.503 164 N N 0.329 118.935 118.700 -0.157 0.000 2.381 164 N HA -0.141 4.599 4.740 0.000 0.000 0.182 164 N C 2.571 177.966 175.510 -0.191 0.000 1.025 164 N CA 1.961 54.923 53.050 -0.148 0.000 0.888 164 N CB -0.285 38.123 38.487 -0.132 0.000 0.965 164 N HN 0.838 nan 8.380 nan 0.000 0.438 165 C N -0.196 118.919 119.300 -0.308 0.000 2.446 165 C HA 0.074 4.534 4.460 0.000 0.000 0.277 165 C C 2.496 177.244 174.990 -0.404 0.000 1.275 165 C CA -0.460 58.261 59.018 -0.495 0.000 1.727 165 C CB -1.494 25.665 27.740 -0.968 0.000 2.010 165 C HN 0.363 nan 8.230 nan 0.000 0.486 166 I N 2.512 122.909 120.570 -0.288 0.000 2.292 166 I HA -0.183 3.987 4.170 0.000 0.000 0.255 166 I C 1.878 178.036 176.117 0.069 0.000 1.078 166 I CA 2.022 63.311 61.300 -0.019 0.000 1.365 166 I CB -0.447 37.552 38.000 -0.002 0.000 1.049 166 I HN 0.571 nan 8.210 nan 0.000 0.439 167 L N -1.639 119.594 121.223 0.017 0.000 2.808 167 L HA 0.364 4.704 4.340 0.000 0.000 0.246 167 L C 0.350 177.247 176.870 0.045 0.000 1.153 167 L CA 0.013 54.878 54.840 0.040 0.000 0.956 167 L CB -1.356 40.712 42.059 0.015 0.000 1.270 167 L HN -0.004 nan 8.230 nan 0.000 0.528 168 D N 1.785 122.218 120.400 0.056 0.000 2.374 168 D HA 0.114 4.754 4.640 0.000 0.000 0.240 168 D C 1.070 177.443 176.300 0.121 0.000 1.229 168 D CA 0.152 54.192 54.000 0.066 0.000 0.895 168 D CB 1.155 41.977 40.800 0.037 0.000 1.046 168 D HN 0.148 nan 8.370 nan 0.000 0.498 169 K N 2.170 122.615 120.400 0.074 0.000 2.127 169 K HA -0.173 4.147 4.320 0.000 0.000 0.208 169 K C 0.999 177.633 176.600 0.058 0.000 1.047 169 K CA 1.355 57.679 56.287 0.061 0.000 0.927 169 K CB 0.197 32.718 32.500 0.036 0.000 0.716 169 K HN 0.478 nan 8.250 nan 0.000 0.450 170 D N -0.280 120.160 120.400 0.066 0.000 2.224 170 D HA -0.151 4.489 4.640 0.000 0.000 0.205 170 D C 1.733 178.078 176.300 0.074 0.000 0.965 170 D CA 0.941 54.973 54.000 0.054 0.000 0.852 170 D CB -0.094 40.735 40.800 0.049 0.000 0.947 170 D HN 0.285 nan 8.370 nan 0.000 0.494 171 Y N 1.603 121.898 120.300 -0.009 0.000 2.243 171 Y HA -0.049 4.501 4.550 0.000 0.000 0.293 171 Y C 2.171 178.066 175.900 -0.008 0.000 1.124 171 Y CA 0.964 59.057 58.100 -0.011 0.000 1.159 171 Y CB -0.421 38.029 38.460 -0.015 0.000 1.008 171 Y HN -0.170 nan 8.280 nan 0.000 0.527 172 L N 0.140 121.339 121.223 -0.041 0.000 2.012 172 L HA -0.238 4.102 4.340 0.000 0.000 0.210 172 L C 2.771 179.550 176.870 -0.151 0.000 1.073 172 L CA 1.873 56.631 54.840 -0.138 0.000 0.748 172 L CB -0.604 41.465 42.059 0.017 0.000 0.891 172 L HN 0.169 nan 8.230 nan 0.000 0.431 173 R N 0.108 120.563 120.500 -0.075 0.000 2.094 173 R HA -0.216 4.124 4.340 0.000 0.000 0.239 173 R C 2.546 178.793 176.300 -0.089 0.000 1.137 173 R CA 2.014 58.078 56.100 -0.060 0.000 0.943 173 R CB -0.337 29.948 30.300 -0.026 0.000 0.850 173 R HN 0.353 nan 8.270 nan 0.000 0.433 174 S N -0.252 115.386 115.700 -0.103 0.000 2.555 174 S HA -0.035 4.435 4.470 0.000 0.000 0.230 174 S C 1.838 176.342 174.600 -0.159 0.000 0.978 174 S CA 0.481 58.619 58.200 -0.104 0.000 0.934 174 S CB -0.105 63.054 63.200 -0.069 0.000 0.766 174 S HN 0.399 nan 8.310 nan 0.000 0.533 175 L N 1.019 122.090 121.223 -0.253 0.000 2.162 175 L HA 0.055 4.395 4.340 0.000 0.000 0.205 175 L C 2.528 179.306 176.870 -0.154 0.000 1.086 175 L CA 0.779 55.455 54.840 -0.274 0.000 0.778 175 L CB -0.499 41.303 42.059 -0.429 0.000 0.928 175 L HN 0.391 nan 8.230 nan 0.000 0.446 176 N N 0.652 119.278 118.700 -0.124 0.000 2.223 176 N HA -0.174 4.566 4.740 0.000 0.000 0.185 176 N C 0.889 176.363 175.510 -0.061 0.000 1.016 176 N CA 1.046 54.049 53.050 -0.078 0.000 0.863 176 N CB 0.028 38.479 38.487 -0.060 0.000 0.983 176 N HN 0.308 nan 8.380 nan 0.000 0.429 177 K N 0.818 121.180 120.400 -0.063 0.000 2.836 177 K HA 0.146 4.466 4.320 0.000 0.000 0.236 177 K C -0.125 176.447 176.600 -0.046 0.000 1.015 177 K CA 0.179 56.438 56.287 -0.047 0.000 1.194 177 K CB 0.048 32.523 32.500 -0.042 0.000 1.002 177 K HN 0.133 nan 8.250 nan 0.000 0.479 178 L N 0.398 121.591 121.223 -0.051 0.000 2.333 178 L HA 0.435 4.775 4.340 0.000 0.000 0.263 178 L C -2.117 174.731 176.870 -0.037 0.000 1.014 178 L CA -2.583 52.230 54.840 -0.044 0.000 0.820 178 L CB 1.357 43.383 42.059 -0.055 0.000 1.352 178 L HN -0.049 nan 8.230 nan 0.000 0.421 179 P HA 0.027 nan 4.420 nan 0.000 0.270 179 P C -0.465 176.818 177.300 -0.028 0.000 1.216 179 P CA -0.269 62.815 63.100 -0.026 0.000 0.788 179 P CB 0.402 32.089 31.700 -0.023 0.000 0.883 180 R N 1.128 121.614 120.500 -0.024 0.000 2.995 180 R HA 0.014 4.354 4.340 0.000 0.000 0.287 180 R C -0.119 176.164 176.300 -0.028 0.000 1.168 180 R CA -0.018 56.068 56.100 -0.025 0.000 1.183 180 R CB 0.085 30.373 30.300 -0.019 0.000 1.157 180 R HN 0.342 nan 8.270 nan 0.000 0.577 181 Q N 1.953 121.736 119.800 -0.029 0.000 2.607 181 Q HA 0.250 4.590 4.340 0.000 0.000 0.247 181 Q C -1.042 174.941 176.000 -0.028 0.000 1.033 181 Q CA -0.399 55.384 55.803 -0.033 0.000 0.769 181 Q CB 0.675 29.389 28.738 -0.041 0.000 1.169 181 Q HN 0.509 nan 8.270 nan 0.000 0.508 182 L N 2.113 123.320 121.223 -0.025 0.000 2.410 182 L HA 0.640 4.980 4.340 0.000 0.000 0.273 182 L C -1.767 175.089 176.870 -0.025 0.000 1.144 182 L CA -1.605 53.222 54.840 -0.021 0.000 0.863 182 L CB -0.139 41.909 42.059 -0.018 0.000 1.140 182 L HN 0.381 nan 8.230 nan 0.000 0.463 183 P HA 0.035 nan 4.420 nan 0.000 0.266 183 P C -0.786 176.500 177.300 -0.023 0.000 1.193 183 P CA -0.224 62.862 63.100 -0.023 0.000 0.770 183 P CB 1.379 33.070 31.700 -0.015 0.000 0.836 184 L N 2.563 123.769 121.223 -0.028 0.000 2.289 184 L HA 0.193 4.533 4.340 0.000 0.000 0.285 184 L C 0.765 177.623 176.870 -0.020 0.000 1.049 184 L CA -0.713 54.111 54.840 -0.027 0.000 0.804 184 L CB 0.994 43.031 42.059 -0.036 0.000 1.195 184 L HN 0.381 nan 8.230 nan 0.000 0.428 185 E N 3.759 123.950 120.200 -0.016 0.000 2.338 185 E HA 0.174 4.524 4.350 0.000 0.000 0.272 185 E C -0.612 175.980 176.600 -0.013 0.000 1.029 185 E CA -0.336 56.056 56.400 -0.013 0.000 0.872 185 E CB 1.645 31.339 29.700 -0.011 0.000 1.015 185 E HN 0.250 nan 8.360 nan 0.000 0.417 186 V N 2.184 122.091 119.914 -0.011 0.000 2.546 186 V HA 0.024 4.144 4.120 0.000 0.000 0.284 186 V C 0.350 176.439 176.094 -0.008 0.000 1.050 186 V CA -0.628 61.666 62.300 -0.010 0.000 0.981 186 V CB 1.211 33.028 31.823 -0.010 0.000 0.990 186 V HN 0.518 nan 8.190 nan 0.000 0.474 187 D N 4.024 124.420 120.400 -0.006 0.000 2.468 187 D HA 0.249 4.889 4.640 0.000 0.000 0.218 187 D C 0.593 176.891 176.300 -0.004 0.000 1.155 187 D CA -0.123 53.874 54.000 -0.005 0.000 0.924 187 D CB 0.438 41.235 40.800 -0.004 0.000 1.029 187 D HN 0.491 nan 8.370 nan 0.000 0.515 188 L N 3.114 124.334 121.223 -0.005 0.000 2.718 188 L HA 0.086 4.426 4.340 0.000 0.000 0.242 188 L C 1.632 178.500 176.870 -0.003 0.000 1.203 188 L CA -0.054 54.783 54.840 -0.004 0.000 1.011 188 L CB -0.402 41.654 42.059 -0.006 0.000 1.250 188 L HN 0.331 nan 8.230 nan 0.000 0.437 189 T N -0.471 114.081 114.554 -0.003 0.000 2.770 189 T HA -0.102 4.248 4.350 0.000 0.000 0.263 189 T C 1.585 176.284 174.700 -0.002 0.000 1.039 189 T CA 1.257 63.356 62.100 -0.002 0.000 1.142 189 T CB 0.042 68.909 68.868 -0.002 0.000 0.868 189 T HN 0.293 nan 8.240 nan 0.000 0.435 190 K N 1.377 121.777 120.400 -0.001 0.000 2.520 190 K HA 0.460 4.780 4.320 0.000 0.000 0.205 190 K C 0.424 177.024 176.600 0.000 0.000 1.035 190 K CA -0.495 55.792 56.287 0.000 0.000 1.188 190 K CB 0.249 32.750 32.500 0.002 0.000 0.894 190 K HN 0.254 nan 8.250 nan 0.000 0.497 191 A N 1.912 124.732 122.820 -0.001 0.000 2.547 191 A HA -0.054 4.266 4.320 0.000 0.000 0.233 191 A C 0.110 177.693 177.584 -0.002 0.000 1.067 191 A CA 0.169 52.205 52.037 -0.002 0.000 0.763 191 A CB 0.171 19.169 19.000 -0.003 0.000 1.007 191 A HN 0.257 nan 8.150 nan 0.000 0.506 192 K N 1.117 121.515 120.400 -0.003 0.000 2.297 192 K HA 0.269 4.589 4.320 0.000 0.000 0.286 192 K C 0.324 176.921 176.600 -0.005 0.000 1.053 192 K CA -0.160 56.125 56.287 -0.004 0.000 0.940 192 K CB 0.338 32.835 32.500 -0.005 0.000 1.019 192 K HN 0.730 nan 8.250 nan 0.000 0.475 193 R N 2.204 122.700 120.500 -0.006 0.000 2.446 193 R HA 0.090 4.430 4.340 0.000 0.000 0.254 193 R C -0.126 176.170 176.300 -0.007 0.000 0.918 193 R CA 0.102 56.199 56.100 -0.006 0.000 1.069 193 R CB 0.896 31.192 30.300 -0.006 0.000 1.194 193 R HN 0.626 nan 8.270 nan 0.000 0.534 194 Q N -0.690 119.105 119.800 -0.008 0.000 2.451 194 Q HA 0.232 4.572 4.340 0.000 0.000 0.281 194 Q C -0.566 175.428 176.000 -0.010 0.000 1.099 194 Q CA -0.873 54.925 55.803 -0.009 0.000 0.806 194 Q CB 1.872 30.604 28.738 -0.009 0.000 1.419 194 Q HN -0.172 nan 8.270 nan 0.000 0.427 195 D N 0.166 120.560 120.400 -0.011 0.000 2.097 195 D HA -0.084 4.556 4.640 0.000 0.000 0.197 195 D C 0.515 176.807 176.300 -0.014 0.000 0.984 195 D CA 0.831 54.823 54.000 -0.013 0.000 0.826 195 D CB 0.140 40.932 40.800 -0.012 0.000 0.973 195 D HN 0.257 nan 8.370 nan 0.000 0.460 196 L N 2.295 123.510 121.223 -0.013 0.000 2.771 196 L HA -0.112 4.228 4.340 0.000 0.000 0.278 196 L C 0.332 177.194 176.870 -0.014 0.000 1.175 196 L CA 1.054 55.885 54.840 -0.014 0.000 0.973 196 L CB -0.209 41.841 42.059 -0.014 0.000 1.286 196 L HN 0.014 nan 8.230 nan 0.000 0.481 197 E N 7.096 127.287 120.200 -0.015 0.000 2.731 197 E HA 0.190 4.540 4.350 0.000 0.000 0.220 197 E C -1.534 175.060 176.600 -0.010 0.000 1.087 197 E CA -1.645 54.747 56.400 -0.014 0.000 1.020 197 E CB 0.754 30.442 29.700 -0.020 0.000 1.339 197 E HN 0.430 nan 8.360 nan 0.000 0.444 198 P HA -0.304 nan 4.420 nan 0.000 0.221 198 P C 1.564 178.864 177.300 -0.001 0.000 1.160 198 P CA 2.062 65.157 63.100 -0.009 0.000 0.933 198 P CB 0.146 31.840 31.700 -0.009 0.000 0.793 199 S N -1.807 113.895 115.700 0.003 0.000 2.423 199 S HA -0.091 4.379 4.470 0.000 0.000 0.231 199 S C 2.005 176.615 174.600 0.017 0.000 1.014 199 S CA 1.111 59.318 58.200 0.012 0.000 0.965 199 S CB -1.559 61.649 63.200 0.014 0.000 0.785 199 S HN -0.047 nan 8.310 nan 0.000 0.495 200 V N 2.182 122.101 119.914 0.009 0.000 2.261 200 V HA -0.152 3.968 4.120 0.000 0.000 0.246 200 V C 2.939 179.046 176.094 0.023 0.000 1.047 200 V CA 2.283 64.589 62.300 0.010 0.000 1.015 200 V CB -0.863 30.953 31.823 -0.011 0.000 0.642 200 V HN 0.433 nan 8.190 nan 0.000 0.446 201 E N 0.177 120.386 120.200 0.016 0.000 2.097 201 E HA -0.256 4.094 4.350 0.000 0.000 0.196 201 E C 2.241 178.871 176.600 0.050 0.000 1.000 201 E CA 1.818 58.232 56.400 0.023 0.000 0.804 201 E CB -0.280 29.418 29.700 -0.002 0.000 0.740 201 E HN 0.608 nan 8.360 nan 0.000 0.454 202 E N -0.758 119.466 120.200 0.040 0.000 2.046 202 E HA -0.128 4.222 4.350 0.000 0.000 0.190 202 E C 1.938 178.595 176.600 0.095 0.000 0.982 202 E CA 0.925 57.363 56.400 0.064 0.000 0.800 202 E CB -0.179 29.544 29.700 0.038 0.000 0.756 202 E HN 0.293 nan 8.360 nan 0.000 0.449 203 A N 1.447 124.308 122.820 0.068 0.000 1.978 203 A HA -0.190 4.130 4.320 0.000 0.000 0.220 203 A C 2.160 179.790 177.584 0.076 0.000 1.170 203 A CA 1.322 53.399 52.037 0.067 0.000 0.636 203 A CB -0.469 18.564 19.000 0.055 0.000 0.810 203 A HN 0.110 nan 8.150 nan 0.000 0.448 204 R N -2.379 118.172 120.500 0.086 0.000 2.119 204 R HA -0.089 4.251 4.340 0.000 0.000 0.222 204 R C 1.976 178.347 176.300 0.118 0.000 1.088 204 R CA 1.286 57.439 56.100 0.088 0.000 0.984 204 R CB -0.323 30.023 30.300 0.077 0.000 0.884 204 R HN 0.638 nan 8.270 nan 0.000 0.447 205 Y N 1.934 122.240 120.300 0.010 0.000 2.163 205 Y HA -0.139 4.411 4.550 0.000 0.000 0.288 205 Y C 1.647 177.553 175.900 0.009 0.000 1.136 205 Y CA 1.685 59.790 58.100 0.008 0.000 1.147 205 Y CB -0.225 38.238 38.460 0.006 0.000 0.987 205 Y HN 0.084 nan 8.280 nan 0.000 0.509 206 N N -0.131 118.615 118.700 0.078 0.000 2.520 206 N HA -0.134 4.606 4.740 0.000 0.000 0.185 206 N C 2.033 177.522 175.510 -0.036 0.000 1.068 206 N CA 1.101 54.144 53.050 -0.012 0.000 0.911 206 N CB -0.587 37.928 38.487 0.048 0.000 0.961 206 N HN 0.521 nan 8.380 nan 0.000 0.446 207 S N -0.065 115.627 115.700 -0.014 0.000 2.382 207 S HA -0.104 4.366 4.470 0.000 0.000 0.228 207 S C 1.808 176.383 174.600 -0.042 0.000 1.027 207 S CA 0.649 58.843 58.200 -0.010 0.000 0.991 207 S CB -0.604 62.605 63.200 0.015 0.000 0.823 207 S HN 0.374 nan 8.310 nan 0.000 0.469 208 C N 2.367 121.615 119.300 -0.086 0.000 2.507 208 C HA 0.467 4.927 4.460 0.000 0.000 0.301 208 C C 1.257 176.177 174.990 -0.116 0.000 1.351 208 C CA -0.718 58.237 59.018 -0.104 0.000 1.650 208 C CB -2.162 25.493 27.740 -0.141 0.000 1.676 208 C HN 0.515 nan 8.230 nan 0.000 0.594 209 R N 0.000 120.440 120.500 -0.099 0.000 2.786 209 R HA 0.000 4.340 4.340 0.000 0.000 0.208 209 R CA 0.000 56.051 56.100 -0.081 0.000 0.921 209 R CB 0.000 30.239 30.300 -0.102 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535