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_F 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 0.000 176.851 176.870 -0.031 0.000 1.165 24 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 24 L CB 0.000 42.041 42.059 -0.031 0.000 0.961 25 C N -1.866 117.426 119.300 -0.013 0.000 2.644 25 C HA 0.492 4.952 4.460 -0.000 0.000 0.330 25 C C 1.151 176.154 174.990 0.021 0.000 1.606 25 C CA -0.921 58.109 59.018 0.020 0.000 2.115 25 C CB -0.197 27.567 27.740 0.040 0.000 1.990 25 C HN 0.386 nan 8.230 nan 0.000 0.581 26 F N 1.396 121.310 119.950 -0.061 0.000 2.607 26 F HA 0.437 4.964 4.527 0.000 0.000 0.374 26 F C 1.476 177.244 175.800 -0.053 0.000 1.104 26 F CA 2.042 60.001 58.000 -0.068 0.000 1.296 26 F CB 0.138 39.095 39.000 -0.071 0.000 1.085 26 F HN 1.254 nan 8.300 nan 0.000 0.584 27 G N 4.004 112.407 108.800 -0.662 0.000 2.217 27 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.246 27 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.246 27 G C 0.634 175.407 174.900 -0.210 0.000 0.990 27 G CA 0.416 45.306 45.100 -0.349 0.000 0.627 27 G HN 0.634 nan 8.290 nan 0.000 0.522 28 Q N -0.639 119.045 119.800 -0.193 0.000 2.139 28 Q HA 0.367 4.707 4.340 -0.000 0.000 0.219 28 Q C 0.723 176.634 176.000 -0.148 0.000 0.805 28 Q CA -0.171 55.555 55.803 -0.129 0.000 1.024 28 Q CB 1.053 29.745 28.738 -0.076 0.000 1.163 28 Q HN 0.520 nan 8.270 nan 0.000 0.485 29 C N 1.213 120.378 119.300 -0.225 0.000 2.500 29 C HA 0.356 4.816 4.460 -0.000 0.000 0.367 29 C C 0.250 175.101 174.990 -0.232 0.000 1.283 29 C CA -0.255 58.624 59.018 -0.232 0.000 2.456 29 C CB 0.873 28.419 27.740 -0.323 0.000 2.457 29 C HN 0.400 nan 8.230 nan 0.000 0.632 30 Q N 0.236 119.921 119.800 -0.191 0.000 2.356 30 Q HA 0.393 4.733 4.340 -0.000 0.000 0.270 30 Q C -1.699 174.231 176.000 -0.117 0.000 1.058 30 Q CA -0.435 55.296 55.803 -0.120 0.000 0.802 30 Q CB 1.180 29.888 28.738 -0.050 0.000 1.303 30 Q HN 0.745 nan 8.270 nan 0.000 0.444 31 Y N 1.238 121.546 120.300 0.013 0.000 2.497 31 Y HA 0.029 4.579 4.550 -0.000 0.000 0.334 31 Y C 1.162 177.097 175.900 0.058 0.000 1.199 31 Y CA 0.544 58.678 58.100 0.057 0.000 1.425 31 Y CB 0.912 39.450 38.460 0.130 0.000 1.291 31 Y HN 0.543 nan 8.280 nan 0.000 0.562 32 T N -0.754 113.939 114.554 0.232 0.000 2.868 32 T HA 0.385 4.735 4.350 -0.000 0.000 0.292 32 T C 1.228 176.049 174.700 0.202 0.000 1.028 32 T CA -0.408 61.784 62.100 0.154 0.000 1.059 32 T CB 1.469 70.404 68.868 0.112 0.000 0.991 32 T HN 0.791 nan 8.240 nan 0.000 0.531 33 A N 0.677 123.587 122.820 0.149 0.000 1.917 33 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 33 A C 2.307 180.002 177.584 0.185 0.000 1.182 33 A CA 1.967 54.112 52.037 0.181 0.000 0.633 33 A CB -1.072 17.996 19.000 0.114 0.000 0.819 33 A HN 1.028 nan 8.150 nan 0.000 0.448 34 E N -0.724 119.549 120.200 0.122 0.000 2.047 34 E HA -0.232 4.118 4.350 -0.000 0.000 0.191 34 E C 2.105 178.746 176.600 0.069 0.000 0.987 34 E CA 1.319 57.767 56.400 0.080 0.000 0.799 34 E CB -0.144 29.592 29.700 0.060 0.000 0.752 34 E HN 0.774 nan 8.360 nan 0.000 0.449 35 E N -0.532 119.738 120.200 0.118 0.000 2.077 35 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 35 E C 2.026 178.638 176.600 0.020 0.000 0.989 35 E CA 1.082 57.550 56.400 0.113 0.000 0.800 35 E CB -0.268 29.582 29.700 0.251 0.000 0.746 35 E HN 0.321 nan 8.360 nan 0.000 0.452 36 Y N 1.569 121.876 120.300 0.011 0.000 2.081 36 Y HA -0.311 4.239 4.550 0.000 0.000 0.280 36 Y C 2.314 178.161 175.900 -0.088 0.000 1.163 36 Y CA 2.430 60.464 58.100 -0.110 0.000 1.135 36 Y CB -0.639 37.806 38.460 -0.025 0.000 0.970 36 Y HN 0.064 nan 8.280 nan 0.000 0.498 37 Q N 0.133 119.679 119.800 -0.423 0.000 2.096 37 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 37 Q C 2.369 178.167 176.000 -0.337 0.000 0.982 37 Q CA 1.711 57.253 55.803 -0.436 0.000 0.850 37 Q CB -0.410 28.277 28.738 -0.086 0.000 0.901 37 Q HN 0.650 nan 8.270 nan 0.000 0.422 38 A N 0.750 123.442 122.820 -0.213 0.000 1.902 38 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 38 A C 1.977 179.433 177.584 -0.213 0.000 1.181 38 A CA 1.366 53.305 52.037 -0.163 0.000 0.623 38 A CB -0.622 18.320 19.000 -0.097 0.000 0.818 38 A HN 0.462 nan 8.150 nan 0.000 0.443 39 I N -1.086 119.322 120.570 -0.270 0.000 2.252 39 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 39 I C 2.790 178.734 176.117 -0.289 0.000 1.102 39 I CA 1.036 62.168 61.300 -0.280 0.000 1.385 39 I CB -0.353 37.476 38.000 -0.284 0.000 1.064 39 I HN 0.323 nan 8.210 nan 0.000 0.414 40 Q N 1.372 120.918 119.800 -0.424 0.000 2.077 40 Q HA -0.250 4.090 4.340 -0.000 0.000 0.206 40 Q C 2.180 178.055 176.000 -0.209 0.000 0.989 40 Q CA 1.895 57.492 55.803 -0.342 0.000 0.853 40 Q CB -0.169 28.254 28.738 -0.525 0.000 0.907 40 Q HN 0.491 nan 8.270 nan 0.000 0.418 41 K N -0.294 119.980 120.400 -0.210 0.000 2.002 41 K HA -0.084 4.236 4.320 -0.000 0.000 0.209 41 K C 2.097 178.620 176.600 -0.129 0.000 1.048 41 K CA 1.192 57.395 56.287 -0.140 0.000 0.930 41 K CB -0.277 32.149 32.500 -0.123 0.000 0.714 41 K HN 0.178 nan 8.250 nan 0.000 0.438 42 A N 1.518 124.248 122.820 -0.150 0.000 1.917 42 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 42 A C 2.106 179.597 177.584 -0.155 0.000 1.182 42 A CA 1.468 53.416 52.037 -0.149 0.000 0.633 42 A CB -0.809 18.085 19.000 -0.177 0.000 0.819 42 A HN 0.210 nan 8.150 nan 0.000 0.448 43 L N -1.197 119.931 121.223 -0.157 0.000 2.265 43 L HA -0.168 4.172 4.340 -0.000 0.000 0.215 43 L C 2.741 179.548 176.870 -0.106 0.000 1.117 43 L CA 0.990 55.752 54.840 -0.130 0.000 0.782 43 L CB -0.401 41.613 42.059 -0.076 0.000 0.914 43 L HN 0.386 nan 8.230 nan 0.000 0.441 44 R N -0.140 120.302 120.500 -0.096 0.000 2.148 44 R HA -0.062 4.278 4.340 -0.000 0.000 0.227 44 R C 0.585 176.832 176.300 -0.087 0.000 1.103 44 R CA 0.316 56.367 56.100 -0.081 0.000 0.983 44 R CB -0.188 30.073 30.300 -0.066 0.000 0.874 44 R HN 0.489 nan 8.270 nan 0.000 0.451 45 Q N 1.487 121.231 119.800 -0.093 0.000 2.304 45 Q HA -0.014 4.326 4.340 -0.000 0.000 0.301 45 Q C -0.166 175.769 176.000 -0.107 0.000 1.063 45 Q CA 0.540 56.293 55.803 -0.083 0.000 0.947 45 Q CB 0.489 29.177 28.738 -0.084 0.000 1.201 45 Q HN 0.087 nan 8.270 nan 0.000 0.389 46 R N 1.921 122.378 120.500 -0.071 0.000 2.543 46 R HA 0.449 4.789 4.340 -0.000 0.000 0.268 46 R C -0.079 176.200 176.300 -0.036 0.000 1.067 46 R CA -0.583 55.455 56.100 -0.103 0.000 1.142 46 R CB 0.436 30.747 30.300 0.018 0.000 1.110 46 R HN 0.537 nan 8.270 nan 0.000 0.549 47 L N -0.491 120.708 121.223 -0.041 0.000 2.343 47 L HA 0.557 4.897 4.340 -0.000 0.000 0.275 47 L C 0.877 177.899 176.870 0.253 0.000 1.056 47 L CA -1.005 53.850 54.840 0.025 0.000 0.804 47 L CB 0.769 42.664 42.059 -0.273 0.000 1.203 47 L HN 0.595 nan 8.230 nan 0.000 0.440 48 G N 0.901 109.873 108.800 0.287 0.000 2.684 48 G HA2 0.278 4.238 3.960 -0.000 0.000 0.255 48 G HA3 0.278 4.238 3.960 -0.000 0.000 0.255 48 G C -1.817 173.193 174.900 0.183 0.000 1.219 48 G CA -0.952 44.272 45.100 0.205 0.000 0.901 48 G HN 0.583 nan 8.290 nan 0.000 0.548 49 P HA -0.082 nan 4.420 nan 0.000 0.221 49 P C 1.599 178.888 177.300 -0.017 0.000 1.145 49 P CA 1.098 64.204 63.100 0.010 0.000 0.795 49 P CB 0.194 31.878 31.700 -0.027 0.000 0.775 50 E N -1.485 118.678 120.200 -0.062 0.000 2.472 50 E HA -0.173 4.177 4.350 -0.000 0.000 0.200 50 E C 1.057 177.474 176.600 -0.305 0.000 1.046 50 E CA 1.181 57.462 56.400 -0.198 0.000 0.871 50 E CB -0.956 28.573 29.700 -0.284 0.000 0.806 50 E HN 0.429 nan 8.360 nan 0.000 0.533 51 Y N 0.626 120.903 120.300 -0.040 0.000 2.500 51 Y HA 0.153 4.703 4.550 0.000 0.000 0.284 51 Y C 1.198 177.039 175.900 -0.097 0.000 1.118 51 Y CA -0.407 57.655 58.100 -0.063 0.000 1.241 51 Y CB 0.521 38.954 38.460 -0.045 0.000 1.171 51 Y HN -0.094 nan 8.280 nan 0.000 0.540 52 I N 1.531 122.144 120.570 0.073 0.000 2.441 52 I HA 0.146 4.316 4.170 -0.000 0.000 0.287 52 I C 0.446 176.477 176.117 -0.143 0.000 1.049 52 I CA -0.231 61.050 61.300 -0.032 0.000 1.381 52 I CB 0.220 38.234 38.000 0.023 0.000 1.409 52 I HN 0.032 nan 8.210 nan 0.000 0.523 53 S N 4.223 119.730 115.700 -0.322 0.000 2.745 53 S HA 0.917 5.387 4.470 -0.000 0.000 0.306 53 S C -0.335 174.034 174.600 -0.385 0.000 1.137 53 S CA -0.710 57.268 58.200 -0.370 0.000 0.900 53 S CB 2.231 65.152 63.200 -0.465 0.000 1.176 53 S HN 0.715 nan 8.310 nan 0.000 0.520 54 S N -0.439 115.171 115.700 -0.150 0.000 2.596 54 S HA 0.871 5.341 4.470 -0.000 0.000 0.270 54 S C -0.983 173.759 174.600 0.236 0.000 1.155 54 S CA -1.222 57.030 58.200 0.087 0.000 0.827 54 S CB 1.702 64.932 63.200 0.050 0.000 1.130 54 S HN 1.220 nan 8.310 nan 0.000 0.467 55 R N -0.190 120.467 120.500 0.261 0.000 2.817 55 R HA 0.699 5.039 4.340 -0.000 0.000 0.268 55 R C -1.275 175.089 176.300 0.107 0.000 1.027 55 R CA -1.122 55.085 56.100 0.178 0.000 0.928 55 R CB 0.842 31.239 30.300 0.162 0.000 1.228 55 R HN 0.482 nan 8.270 nan 0.000 0.469 56 M N 1.895 121.539 119.600 0.073 0.000 2.084 56 M HA 0.388 4.868 4.480 -0.000 0.000 0.351 56 M C -0.148 176.179 176.300 0.044 0.000 1.240 56 M CA -0.720 54.612 55.300 0.053 0.000 1.083 56 M CB 1.031 33.657 32.600 0.043 0.000 1.593 56 M HN 0.890 nan 8.290 nan 0.000 0.463 57 A N 2.979 125.824 122.820 0.042 0.000 2.346 57 A HA 0.565 4.885 4.320 -0.000 0.000 0.252 57 A C 1.359 178.962 177.584 0.032 0.000 1.089 57 A CA 0.176 52.234 52.037 0.035 0.000 0.797 57 A CB -0.123 18.897 19.000 0.034 0.000 1.047 57 A HN 0.987 nan 8.150 nan 0.000 0.494 58 G N 0.366 109.186 108.800 0.032 0.000 2.442 58 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.219 58 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.219 58 G C 1.166 176.082 174.900 0.026 0.000 1.141 58 G CA 1.096 46.215 45.100 0.032 0.000 0.763 58 G HN 1.321 nan 8.290 nan 0.000 0.554 59 G N 0.054 108.868 108.800 0.024 0.000 3.094 59 G HA2 0.372 4.332 3.960 -0.000 0.000 0.208 59 G HA3 0.372 4.332 3.960 -0.000 0.000 0.208 59 G C 1.203 176.115 174.900 0.020 0.000 1.189 59 G CA 0.446 45.558 45.100 0.020 0.000 0.856 59 G HN 1.327 nan 8.290 nan 0.000 0.510 60 G N -0.171 108.643 108.800 0.023 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 0.122 175.036 174.900 0.023 0.000 1.036 60 G CA 0.563 45.676 45.100 0.022 0.000 0.887 60 G HN 1.058 nan 8.290 nan 0.000 0.505 61 Q N -1.145 118.671 119.800 0.027 0.000 2.356 61 Q HA 0.666 5.006 4.340 -0.000 0.000 0.270 61 Q C -0.102 175.921 176.000 0.037 0.000 1.058 61 Q CA -1.246 54.574 55.803 0.028 0.000 0.802 61 Q CB 2.099 30.852 28.738 0.025 0.000 1.303 61 Q HN 0.177 nan 8.270 nan 0.000 0.444 62 K N 1.557 121.980 120.400 0.038 0.000 2.489 62 K HA 0.206 4.526 4.320 -0.000 0.000 0.278 62 K C -1.158 175.480 176.600 0.063 0.000 1.000 62 K CA -0.036 56.281 56.287 0.049 0.000 1.012 62 K CB 0.619 33.142 32.500 0.037 0.000 0.903 62 K HN 0.537 nan 8.250 nan 0.000 0.485 63 V N 5.095 125.065 119.914 0.094 0.000 2.482 63 V HA 0.187 4.307 4.120 -0.000 0.000 0.295 63 V C -0.391 175.818 176.094 0.191 0.000 1.026 63 V CA -1.003 61.370 62.300 0.120 0.000 0.856 63 V CB 1.428 33.316 31.823 0.108 0.000 1.001 63 V HN 0.913 nan 8.190 nan 0.000 0.424 64 C N 5.332 124.728 119.300 0.160 0.000 2.398 64 C HA 0.888 5.348 4.460 -0.000 0.000 0.364 64 C C -0.223 174.917 174.990 0.249 0.000 1.219 64 C CA -0.540 58.568 59.018 0.149 0.000 2.312 64 C CB 0.065 27.858 27.740 0.089 0.000 2.428 64 C HN 0.959 nan 8.230 nan 0.000 0.564 65 Y N -0.762 119.568 120.300 0.049 0.000 2.741 65 Y HA 0.761 5.311 4.550 -0.000 0.000 0.339 65 Y C -1.505 174.418 175.900 0.039 0.000 1.226 65 Y CA -1.486 56.638 58.100 0.039 0.000 1.072 65 Y CB 0.357 38.835 38.460 0.031 0.000 1.331 65 Y HN 0.496 nan 8.280 nan 0.000 0.453 66 I N 2.069 122.701 120.570 0.103 0.000 2.441 66 I HA 0.352 4.522 4.170 -0.000 0.000 0.295 66 I C -0.563 175.628 176.117 0.125 0.000 0.994 66 I CA -0.942 60.355 61.300 -0.003 0.000 1.144 66 I CB 1.911 39.917 38.000 0.010 0.000 1.314 66 I HN 0.607 nan 8.210 nan 0.000 0.445 67 E N 3.266 123.468 120.200 0.003 0.000 2.338 67 E HA 0.124 4.474 4.350 -0.000 0.000 0.272 67 E C 1.058 177.629 176.600 -0.048 0.000 1.029 67 E CA -0.038 56.403 56.400 0.068 0.000 0.872 67 E CB 1.276 30.982 29.700 0.009 0.000 1.015 67 E HN 0.864 nan 8.360 nan 0.000 0.417 68 G N 3.159 111.998 108.800 0.065 0.000 2.547 68 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.221 68 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.221 68 G C 1.276 176.199 174.900 0.038 0.000 1.140 68 G CA 1.451 46.585 45.100 0.057 0.000 0.760 68 G HN 0.831 nan 8.290 nan 0.000 0.583 69 H N 0.149 119.271 119.070 0.086 0.000 2.456 69 H HA 0.103 4.659 4.556 -0.000 0.000 0.296 69 H C 2.339 177.716 175.328 0.082 0.000 1.079 69 H CA 1.076 57.173 56.048 0.082 0.000 1.322 69 H CB -0.276 29.528 29.762 0.071 0.000 1.388 69 H HN 0.294 nan 8.280 nan 0.000 0.538 70 R N 0.721 120.949 120.500 -0.454 0.000 2.073 70 R HA -0.006 4.334 4.340 -0.000 0.000 0.229 70 R C 2.649 178.927 176.300 -0.037 0.000 1.120 70 R CA 1.060 57.059 56.100 -0.168 0.000 0.967 70 R CB -0.279 29.944 30.300 -0.129 0.000 0.862 70 R HN 0.217 nan 8.270 nan 0.000 0.436 71 V N 1.824 121.694 119.914 -0.073 0.000 2.343 71 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 71 V C 2.410 178.436 176.094 -0.114 0.000 1.051 71 V CA 1.649 63.892 62.300 -0.094 0.000 1.036 71 V CB -0.432 31.346 31.823 -0.076 0.000 0.654 71 V HN 0.230 nan 8.190 nan 0.000 0.451 72 I N 0.478 121.033 120.570 -0.026 0.000 2.208 72 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 72 I C 2.352 178.506 176.117 0.062 0.000 1.097 72 I CA 1.509 62.839 61.300 0.051 0.000 1.363 72 I CB -0.449 37.671 38.000 0.200 0.000 1.051 72 I HN 0.375 nan 8.210 nan 0.000 0.413 73 N N 0.637 119.379 118.700 0.069 0.000 2.216 73 N HA -0.052 4.688 4.740 -0.000 0.000 0.183 73 N C 1.967 177.481 175.510 0.007 0.000 1.017 73 N CA 0.984 54.084 53.050 0.083 0.000 0.861 73 N CB -0.255 38.299 38.487 0.112 0.000 0.986 73 N HN 0.291 nan 8.380 nan 0.000 0.428 74 L N 0.872 122.063 121.223 -0.053 0.000 2.012 74 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 74 L C 2.404 179.125 176.870 -0.250 0.000 1.073 74 L CA 1.437 56.189 54.840 -0.147 0.000 0.748 74 L CB -0.508 41.422 42.059 -0.216 0.000 0.891 74 L HN 0.116 nan 8.230 nan 0.000 0.431 75 A N -0.010 122.609 122.820 -0.334 0.000 1.883 75 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 75 A C 2.063 179.471 177.584 -0.294 0.000 1.186 75 A CA 2.066 53.772 52.037 -0.552 0.000 0.624 75 A CB -0.674 17.563 19.000 -1.272 0.000 0.822 75 A HN 0.469 nan 8.150 nan 0.000 0.444 76 N N -0.114 118.599 118.700 0.022 0.000 2.166 76 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 76 N C 1.557 177.166 175.510 0.166 0.000 1.019 76 N CA 1.434 54.679 53.050 0.325 0.000 0.856 76 N CB -0.284 38.423 38.487 0.367 0.000 0.993 76 N HN 0.484 nan 8.380 nan 0.000 0.426 77 E N 0.332 120.549 120.200 0.029 0.000 2.158 77 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 77 E C 1.863 178.392 176.600 -0.119 0.000 0.982 77 E CA 0.350 56.743 56.400 -0.011 0.000 0.823 77 E CB -0.201 29.488 29.700 -0.018 0.000 0.766 77 E HN 0.258 nan 8.360 nan 0.000 0.468 78 M N -0.356 119.060 119.600 -0.306 0.000 2.099 78 M HA -0.069 4.411 4.480 -0.000 0.000 0.262 78 M C 1.189 177.145 176.300 -0.573 0.000 1.067 78 M CA 1.563 56.506 55.300 -0.596 0.000 1.124 78 M CB -0.107 31.847 32.600 -1.077 0.000 1.353 78 M HN 0.005 nan 8.290 nan 0.000 0.410 79 F N -0.430 119.520 119.950 0.001 0.000 2.724 79 F HA 0.572 5.099 4.527 -0.000 0.000 0.306 79 F C 1.175 177.078 175.800 0.171 0.000 1.100 79 F CA 0.131 58.194 58.000 0.106 0.000 1.255 79 F CB -0.386 38.707 39.000 0.155 0.000 1.072 79 F HN 0.225 nan 8.300 nan 0.000 0.589 80 G N 0.316 109.305 108.800 0.316 0.000 2.712 80 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.686 80 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.686 80 G C 0.150 175.243 174.900 0.321 0.000 1.181 80 G CA -0.424 44.825 45.100 0.248 0.000 0.762 80 G HN 0.361 nan 8.290 nan 0.000 0.641 81 Y N -0.342 120.110 120.300 0.253 0.000 2.384 81 Y HA -0.090 4.460 4.550 0.000 0.000 0.289 81 Y C 1.787 177.750 175.900 0.104 0.000 1.152 81 Y CA 1.864 60.090 58.100 0.209 0.000 1.258 81 Y CB -0.269 38.265 38.460 0.123 0.000 0.979 81 Y HN 0.695 nan 8.280 nan 0.000 0.549 82 N N -0.536 117.805 118.700 -0.598 0.000 2.273 82 N HA 0.272 5.012 4.740 -0.000 0.000 0.231 82 N C 1.303 176.827 175.510 0.024 0.000 1.134 82 N CA 0.214 53.024 53.050 -0.399 0.000 0.856 82 N CB 0.330 38.423 38.487 -0.656 0.000 1.068 82 N HN 0.327 nan 8.380 nan 0.000 0.510 83 G N 0.092 109.011 108.800 0.197 0.000 3.044 83 G HA2 0.092 4.052 3.960 -0.000 0.000 0.223 83 G HA3 0.092 4.052 3.960 -0.000 0.000 0.223 83 G C -0.240 174.943 174.900 0.471 0.000 1.123 83 G CA -0.372 44.935 45.100 0.346 0.000 0.765 83 G HN 0.485 nan 8.290 nan 0.000 0.546 84 W N -0.995 120.463 121.300 0.264 0.000 3.083 84 W HA 0.812 5.472 4.660 -0.000 0.000 0.333 84 W C -1.152 175.463 176.519 0.161 0.000 1.217 84 W CA -1.701 55.750 57.345 0.176 0.000 1.170 84 W CB 1.054 30.504 29.460 -0.016 0.000 1.437 84 W HN 0.197 nan 8.180 nan 0.000 0.557 85 A N 2.322 125.175 122.820 0.055 0.000 2.593 85 A HA 0.857 5.177 4.320 -0.000 0.000 0.290 85 A C -1.447 176.227 177.584 0.150 0.000 1.126 85 A CA -0.637 51.240 52.037 -0.267 0.000 0.695 85 A CB 2.071 20.785 19.000 -0.476 0.000 1.290 85 A HN 1.315 nan 8.150 nan 0.000 0.414 86 H N -0.810 118.209 119.070 -0.086 0.000 3.079 86 H HA 0.802 5.358 4.556 -0.000 0.000 0.356 86 H C -1.301 174.039 175.328 0.021 0.000 1.221 86 H CA -0.076 56.024 56.048 0.085 0.000 1.185 86 H CB 1.221 31.121 29.762 0.231 0.000 1.882 86 H HN 1.227 nan 8.280 nan 0.000 0.543 87 S N 1.918 117.604 115.700 -0.023 0.000 2.595 87 S HA 0.620 5.090 4.470 -0.000 0.000 0.281 87 S C -0.634 173.987 174.600 0.036 0.000 1.117 87 S CA -1.006 57.138 58.200 -0.093 0.000 0.873 87 S CB 1.676 64.842 63.200 -0.058 0.000 1.108 87 S HN 0.542 nan 8.310 nan 0.000 0.477 88 I N 2.781 123.362 120.570 0.018 0.000 2.287 88 I HA 0.206 4.376 4.170 -0.000 0.000 0.290 88 I C 1.672 177.834 176.117 0.075 0.000 1.069 88 I CA -0.480 60.866 61.300 0.077 0.000 1.237 88 I CB 1.286 39.321 38.000 0.058 0.000 1.418 88 I HN 1.025 nan 8.210 nan 0.000 0.481 89 T N 1.988 116.611 114.554 0.114 0.000 2.867 89 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 89 T C 0.684 175.435 174.700 0.084 0.000 1.057 89 T CA 0.868 63.016 62.100 0.081 0.000 1.136 89 T CB 0.136 69.051 68.868 0.079 0.000 0.874 89 T HN 0.624 nan 8.240 nan 0.000 0.466 90 Q N -0.402 119.501 119.800 0.172 0.000 2.545 90 Q HA 0.323 4.663 4.340 -0.000 0.000 0.273 90 Q C -2.333 173.812 176.000 0.241 0.000 0.975 90 Q CA -0.684 55.219 55.803 0.168 0.000 0.876 90 Q CB 1.879 30.683 28.738 0.110 0.000 1.472 90 Q HN 0.421 nan 8.270 nan 0.000 0.389 91 Q N 2.747 122.631 119.800 0.140 0.000 2.304 91 Q HA 0.460 4.800 4.340 -0.000 0.000 0.270 91 Q C -1.825 174.218 176.000 0.072 0.000 1.035 91 Q CA -0.504 55.354 55.803 0.091 0.000 0.781 91 Q CB 1.643 30.395 28.738 0.023 0.000 1.261 91 Q HN 0.610 nan 8.270 nan 0.000 0.444 92 N N 3.280 122.023 118.700 0.072 0.000 2.296 92 N HA 0.294 5.034 4.740 -0.000 0.000 0.294 92 N C -1.447 174.055 175.510 -0.013 0.000 1.033 92 N CA -0.278 52.806 53.050 0.057 0.000 0.839 92 N CB 2.075 40.642 38.487 0.132 0.000 1.395 92 N HN 0.387 nan 8.380 nan 0.000 0.479 93 V N 3.927 123.823 119.914 -0.031 0.000 2.405 93 V HA 0.065 4.185 4.120 -0.000 0.000 0.264 93 V C 0.864 176.940 176.094 -0.029 0.000 1.048 93 V CA -0.183 62.066 62.300 -0.085 0.000 0.966 93 V CB 0.995 32.770 31.823 -0.079 0.000 1.015 93 V HN 0.653 nan 8.190 nan 0.000 0.477 94 D N 4.171 124.541 120.400 -0.049 0.000 2.149 94 D HA 0.043 4.683 4.640 -0.000 0.000 0.201 94 D C 0.153 176.607 176.300 0.257 0.000 0.972 94 D CA 1.658 55.738 54.000 0.132 0.000 0.835 94 D CB 0.161 41.132 40.800 0.285 0.000 0.966 94 D HN 0.601 nan 8.370 nan 0.000 0.476 95 F N -3.117 116.882 119.950 0.082 0.000 2.769 95 F HA 0.466 4.993 4.527 -0.000 0.000 0.313 95 F C -1.809 174.044 175.800 0.089 0.000 1.146 95 F CA -1.354 56.698 58.000 0.087 0.000 0.934 95 F CB 1.060 40.123 39.000 0.105 0.000 1.283 95 F HN -0.376 nan 8.300 nan 0.000 0.443 96 V N 2.582 122.685 119.914 0.316 0.000 2.439 96 V HA 0.386 4.506 4.120 -0.000 0.000 0.277 96 V C -1.412 174.918 176.094 0.395 0.000 1.008 96 V CA -0.427 62.025 62.300 0.253 0.000 0.846 96 V CB 1.171 33.049 31.823 0.091 0.000 1.031 96 V HN 0.753 nan 8.190 nan 0.000 0.441 97 D N 3.550 124.270 120.400 0.532 0.000 2.185 97 D HA 0.552 5.192 4.640 -0.000 0.000 0.247 97 D C -0.523 176.047 176.300 0.451 0.000 1.027 97 D CA -0.323 53.930 54.000 0.423 0.000 0.861 97 D CB 2.945 43.943 40.800 0.330 0.000 1.202 97 D HN 0.399 nan 8.370 nan 0.000 0.453 98 L N 2.037 123.413 121.223 0.255 0.000 2.295 98 L HA 0.368 4.708 4.340 -0.000 0.000 0.281 98 L C -0.094 176.795 176.870 0.032 0.000 1.018 98 L CA 0.007 54.849 54.840 0.003 0.000 0.841 98 L CB 0.417 42.417 42.059 -0.098 0.000 1.218 98 L HN 0.275 nan 8.230 nan 0.000 0.424 99 N N 3.254 122.011 118.700 0.094 0.000 2.205 99 N HA 0.220 4.960 4.740 -0.000 0.000 0.201 99 N C -0.345 175.165 175.510 -0.000 0.000 1.128 99 N CA -0.025 53.032 53.050 0.012 0.000 0.867 99 N CB 0.372 38.783 38.487 -0.125 0.000 0.996 99 N HN 0.726 nan 8.380 nan 0.000 0.503 100 N N -1.297 117.401 118.700 -0.004 0.000 2.560 100 N HA 0.023 4.763 4.740 -0.000 0.000 0.209 100 N C 0.505 175.970 175.510 -0.076 0.000 1.759 100 N CA -0.202 52.837 53.050 -0.019 0.000 1.404 100 N CB -0.020 38.481 38.487 0.024 0.000 1.675 100 N HN -0.039 nan 8.380 nan 0.000 0.836 101 G N 0.287 109.036 108.800 -0.086 0.000 3.377 101 G HA2 0.308 4.268 3.960 -0.000 0.000 0.257 101 G HA3 0.308 4.268 3.960 -0.000 0.000 0.257 101 G C -0.155 174.600 174.900 -0.242 0.000 1.038 101 G CA -0.038 44.975 45.100 -0.144 0.000 0.809 101 G HN 0.115 nan 8.290 nan 0.000 0.526 102 K N 0.036 120.304 120.400 -0.219 0.000 2.208 102 K HA 0.637 4.957 4.320 -0.000 0.000 0.247 102 K C -1.400 174.952 176.600 -0.413 0.000 0.953 102 K CA -0.750 55.382 56.287 -0.259 0.000 0.837 102 K CB 2.024 34.464 32.500 -0.100 0.000 1.131 102 K HN 0.018 nan 8.250 nan 0.000 0.431 103 F N 1.166 120.996 119.950 -0.199 0.000 2.450 103 F HA 0.359 4.886 4.527 -0.000 0.000 0.332 103 F C -0.501 174.987 175.800 -0.520 0.000 1.093 103 F CA -0.668 57.231 58.000 -0.168 0.000 1.003 103 F CB 0.983 39.935 39.000 -0.081 0.000 1.151 103 F HN 0.322 nan 8.300 nan 0.000 0.474 104 Y N 1.970 122.473 120.300 0.338 0.000 2.326 104 Y HA 0.615 5.165 4.550 -0.000 0.000 0.331 104 Y C -0.671 175.441 175.900 0.353 0.000 0.962 104 Y CA -1.107 57.189 58.100 0.326 0.000 1.167 104 Y CB 1.616 40.273 38.460 0.328 0.000 1.148 104 Y HN 0.193 nan 8.280 nan 0.000 0.463 105 V N 2.487 122.487 119.914 0.144 0.000 2.588 105 V HA 0.845 4.965 4.120 -0.000 0.000 0.304 105 V C 0.039 175.838 176.094 -0.493 0.000 1.042 105 V CA -0.893 61.261 62.300 -0.243 0.000 0.877 105 V CB 2.013 33.730 31.823 -0.178 0.000 0.996 105 V HN 0.889 nan 8.190 nan 0.000 0.425 106 G N 2.832 110.951 108.800 -1.134 0.000 2.544 106 G HA2 0.677 4.637 3.960 -0.000 0.000 0.313 106 G HA3 0.677 4.637 3.960 -0.000 0.000 0.313 106 G C -1.429 173.068 174.900 -0.672 0.000 1.316 106 G CA -0.499 44.169 45.100 -0.720 0.000 0.944 106 G HN 0.562 nan 8.290 nan 0.000 0.489 107 V N 1.315 120.705 119.914 -0.873 0.000 2.841 107 V HA 0.590 4.710 4.120 -0.000 0.000 0.310 107 V C 0.076 175.602 176.094 -0.948 0.000 1.090 107 V CA -0.867 61.025 62.300 -0.679 0.000 0.930 107 V CB 1.784 33.360 31.823 -0.412 0.000 1.014 107 V HN 1.184 nan 8.190 nan 0.000 0.425 108 C N 2.362 121.377 119.300 -0.475 0.000 2.561 108 C HA 1.037 5.497 4.460 -0.000 0.000 0.319 108 C C 0.015 174.864 174.990 -0.234 0.000 1.198 108 C CA -0.583 58.248 59.018 -0.312 0.000 1.665 108 C CB 0.662 28.383 27.740 -0.032 0.000 2.258 108 C HN 1.336 nan 8.230 nan 0.000 0.493 109 A N 1.765 124.398 122.820 -0.312 0.000 2.449 109 A HA 0.866 5.186 4.320 -0.000 0.000 0.302 109 A C -1.402 175.947 177.584 -0.391 0.000 1.048 109 A CA -0.374 51.543 52.037 -0.200 0.000 0.708 109 A CB 0.867 19.814 19.000 -0.088 0.000 1.274 109 A HN 0.819 nan 8.150 nan 0.000 0.410 110 F N 1.537 121.520 119.950 0.055 0.000 2.402 110 F HA 0.540 5.067 4.527 -0.000 0.000 0.355 110 F C 0.002 175.852 175.800 0.083 0.000 1.123 110 F CA -0.516 57.526 58.000 0.070 0.000 1.021 110 F CB 2.154 41.189 39.000 0.058 0.000 1.160 110 F HN 0.278 nan 8.300 nan 0.000 0.451 111 V N 4.275 124.311 119.914 0.203 0.000 2.495 111 V HA 0.521 4.641 4.120 -0.000 0.000 0.298 111 V C -0.315 175.919 176.094 0.234 0.000 1.031 111 V CA -0.965 61.464 62.300 0.214 0.000 0.871 111 V CB 1.962 33.909 31.823 0.207 0.000 0.988 111 V HN 0.651 nan 8.190 nan 0.000 0.432 112 R N 2.829 123.469 120.500 0.234 0.000 2.360 112 R HA 0.702 5.042 4.340 -0.000 0.000 0.318 112 R C -1.300 175.180 176.300 0.301 0.000 0.950 112 R CA -0.338 55.904 56.100 0.238 0.000 0.837 112 R CB 1.874 32.266 30.300 0.154 0.000 1.165 112 R HN 0.593 nan 8.270 nan 0.000 0.458 113 V N 4.203 124.338 119.914 0.369 0.000 2.547 113 V HA 0.452 4.572 4.120 -0.000 0.000 0.299 113 V C -0.986 175.393 176.094 0.475 0.000 1.040 113 V CA -0.335 62.245 62.300 0.467 0.000 0.913 113 V CB 1.807 33.962 31.823 0.552 0.000 0.992 113 V HN 0.880 nan 8.190 nan 0.000 0.449 114 Q N 4.052 124.128 119.800 0.459 0.000 2.423 114 Q HA 0.549 4.889 4.340 -0.000 0.000 0.278 114 Q C -1.999 174.234 176.000 0.389 0.000 1.097 114 Q CA -0.856 55.204 55.803 0.429 0.000 0.809 114 Q CB 2.194 31.165 28.738 0.389 0.000 1.391 114 Q HN 0.706 nan 8.270 nan 0.000 0.428 115 L N 2.422 123.749 121.223 0.172 0.000 2.400 115 L HA 0.317 4.657 4.340 -0.000 0.000 0.264 115 L C 1.226 177.841 176.870 -0.426 0.000 1.061 115 L CA 0.103 54.915 54.840 -0.046 0.000 0.799 115 L CB 1.022 43.022 42.059 -0.097 0.000 1.240 115 L HN 0.785 nan 8.230 nan 0.000 0.461 116 K N -0.978 119.042 120.400 -0.633 0.000 2.442 116 K HA -0.174 4.146 4.320 -0.000 0.000 0.198 116 K C 0.761 176.923 176.600 -0.731 0.000 1.044 116 K CA 1.370 56.957 56.287 -1.167 0.000 0.948 116 K CB -0.034 32.120 32.500 -0.576 0.000 0.762 116 K HN 0.482 nan 8.250 nan 0.000 0.472 117 D N 0.439 120.565 120.400 -0.456 0.000 2.117 117 D HA -0.081 4.559 4.640 -0.000 0.000 0.198 117 D C 1.417 177.622 176.300 -0.159 0.000 0.982 117 D CA 2.188 56.043 54.000 -0.242 0.000 0.828 117 D CB 0.071 40.894 40.800 0.038 0.000 0.967 117 D HN 0.491 nan 8.370 nan 0.000 0.464 118 G N -0.911 107.808 108.800 -0.136 0.000 2.231 118 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.206 118 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.206 118 G C 0.358 175.351 174.900 0.154 0.000 0.996 118 G CA 0.448 45.542 45.100 -0.010 0.000 0.645 118 G HN 0.577 nan 8.290 nan 0.000 0.498 119 S N 0.303 116.061 115.700 0.097 0.000 2.584 119 S HA 0.698 5.168 4.470 -0.000 0.000 0.270 119 S C -0.196 174.473 174.600 0.116 0.000 1.346 119 S CA 0.602 58.818 58.200 0.027 0.000 1.018 119 S CB 1.138 64.359 63.200 0.035 0.000 0.899 119 S HN 1.849 nan 8.310 nan 0.000 0.542 120 Y N -2.616 117.611 120.300 -0.121 0.000 2.677 120 Y HA 0.729 5.279 4.550 -0.000 0.000 0.334 120 Y C -1.241 174.389 175.900 -0.451 0.000 1.196 120 Y CA -1.378 56.665 58.100 -0.095 0.000 1.059 120 Y CB 0.680 39.143 38.460 0.005 0.000 1.315 120 Y HN 0.829 nan 8.280 nan 0.000 0.455 121 H N -0.085 119.074 119.070 0.148 0.000 2.996 121 H HA 0.567 5.123 4.556 -0.000 0.000 0.368 121 H C -1.656 173.765 175.328 0.155 0.000 1.185 121 H CA -0.975 55.082 56.048 0.014 0.000 1.160 121 H CB 2.609 32.205 29.762 -0.276 0.000 1.820 121 H HN 0.788 nan 8.280 nan 0.000 0.547 122 E N 2.127 122.495 120.200 0.280 0.000 2.293 122 E HA 0.359 4.709 4.350 -0.000 0.000 0.270 122 E C -1.570 175.147 176.600 0.194 0.000 0.879 122 E CA -0.714 55.829 56.400 0.239 0.000 0.756 122 E CB 2.236 32.077 29.700 0.236 0.000 1.208 122 E HN 0.542 nan 8.360 nan 0.000 0.428 123 D N 1.475 121.982 120.400 0.177 0.000 2.643 123 D HA 0.344 4.984 4.640 -0.000 0.000 0.283 123 D C -1.214 175.129 176.300 0.072 0.000 1.242 123 D CA -0.388 53.688 54.000 0.127 0.000 0.863 123 D CB 2.288 43.129 40.800 0.068 0.000 1.382 123 D HN 0.262 nan 8.370 nan 0.000 0.444 124 V N -0.388 119.509 119.914 -0.029 0.000 2.617 124 V HA 0.923 5.043 4.120 -0.000 0.000 0.298 124 V C 0.756 176.766 176.094 -0.141 0.000 1.048 124 V CA -0.643 61.489 62.300 -0.279 0.000 0.964 124 V CB 1.287 32.922 31.823 -0.313 0.000 1.004 124 V HN 0.569 nan 8.190 nan 0.000 0.466 125 G N 1.181 109.880 108.800 -0.168 0.000 2.481 125 G HA2 0.635 4.595 3.960 -0.000 0.000 0.315 125 G HA3 0.635 4.595 3.960 -0.000 0.000 0.315 125 G C -2.154 172.733 174.900 -0.020 0.000 1.231 125 G CA -0.607 44.459 45.100 -0.056 0.000 0.968 125 G HN 0.604 nan 8.290 nan 0.000 0.482 126 Y N -0.347 119.893 120.300 -0.100 0.000 2.499 126 Y HA 0.668 5.218 4.550 -0.000 0.000 0.347 126 Y C 0.324 176.180 175.900 -0.072 0.000 0.987 126 Y CA -0.530 57.517 58.100 -0.089 0.000 1.044 126 Y CB 2.664 41.087 38.460 -0.060 0.000 1.245 126 Y HN 0.776 nan 8.280 nan 0.000 0.461 127 G N 2.609 111.139 108.800 -0.450 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 -2.174 172.593 174.900 -0.223 0.000 1.347 127 G CA -0.636 44.316 45.100 -0.247 0.000 0.963 127 G HN 0.540 nan 8.290 nan 0.000 0.494 128 V N 0.578 120.459 119.914 -0.055 0.000 2.823 128 V HA 0.822 4.942 4.120 -0.000 0.000 0.312 128 V C -0.202 175.881 176.094 -0.017 0.000 1.072 128 V CA -0.885 61.419 62.300 0.005 0.000 0.937 128 V CB 2.153 34.053 31.823 0.129 0.000 1.013 128 V HN 0.789 nan 8.190 nan 0.000 0.430 129 S N 2.834 118.524 115.700 -0.016 0.000 2.750 129 S HA 0.530 5.000 4.470 -0.000 0.000 0.276 129 S C -1.140 173.438 174.600 -0.037 0.000 1.165 129 S CA -0.535 57.646 58.200 -0.033 0.000 1.047 129 S CB 0.836 63.996 63.200 -0.065 0.000 1.056 129 S HN 0.820 nan 8.310 nan 0.000 0.481 130 E N 2.063 122.235 120.200 -0.046 0.000 2.224 130 E HA 0.587 4.937 4.350 -0.000 0.000 0.265 130 E C 0.641 177.093 176.600 -0.248 0.000 0.878 130 E CA -0.498 55.802 56.400 -0.167 0.000 0.759 130 E CB 1.664 31.459 29.700 0.157 0.000 1.164 130 E HN 0.915 nan 8.360 nan 0.000 0.414 131 G N 2.611 111.070 108.800 -0.569 0.000 2.254 131 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.225 131 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.225 131 G C 0.316 175.132 174.900 -0.140 0.000 1.003 131 G CA -0.397 44.544 45.100 -0.265 0.000 0.622 131 G HN 0.391 nan 8.290 nan 0.000 0.507 132 L N 0.278 121.444 121.223 -0.096 0.000 2.476 132 L HA 0.335 4.675 4.340 -0.000 0.000 0.264 132 L C 1.717 178.628 176.870 0.067 0.000 1.224 132 L CA 0.182 55.020 54.840 -0.002 0.000 0.821 132 L CB 0.359 42.427 42.059 0.014 0.000 1.101 132 L HN 0.068 nan 8.230 nan 0.000 0.488 133 K N -0.156 120.301 120.400 0.094 0.000 2.353 133 K HA 0.078 4.398 4.320 -0.000 0.000 0.195 133 K C 0.395 177.176 176.600 0.302 0.000 1.031 133 K CA 0.020 56.390 56.287 0.137 0.000 1.079 133 K CB 0.743 33.278 32.500 0.057 0.000 0.857 133 K HN 0.460 nan 8.250 nan 0.000 0.535 134 S N 1.565 117.386 115.700 0.202 0.000 2.452 134 S HA 0.137 4.607 4.470 -0.000 0.000 0.284 134 S C 0.885 175.455 174.600 -0.049 0.000 1.171 134 S CA -0.432 57.833 58.200 0.107 0.000 1.064 134 S CB 1.259 64.475 63.200 0.026 0.000 0.967 134 S HN 0.149 nan 8.310 nan 0.000 0.484 135 K N 4.170 124.363 120.400 -0.346 0.000 2.001 135 K HA -0.070 4.250 4.320 -0.000 0.000 0.208 135 K C 2.142 178.503 176.600 -0.398 0.000 1.048 135 K CA 1.386 57.145 56.287 -0.879 0.000 0.932 135 K CB -0.493 31.453 32.500 -0.924 0.000 0.715 135 K HN 0.756 nan 8.250 nan 0.000 0.437 136 A N 1.618 124.297 122.820 -0.234 0.000 1.873 136 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 136 A C 2.066 179.579 177.584 -0.119 0.000 1.193 136 A CA 1.387 53.336 52.037 -0.147 0.000 0.629 136 A CB -0.715 18.228 19.000 -0.094 0.000 0.826 136 A HN 0.297 nan 8.150 nan 0.000 0.447 137 L N -0.135 121.032 121.223 -0.093 0.000 2.131 137 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 137 L C 2.721 179.543 176.870 -0.079 0.000 1.092 137 L CA 2.043 56.843 54.840 -0.066 0.000 0.759 137 L CB -1.498 40.539 42.059 -0.036 0.000 0.903 137 L HN 0.383 nan 8.230 nan 0.000 0.435 138 S N -0.243 115.393 115.700 -0.107 0.000 2.345 138 S HA -0.108 4.362 4.470 -0.000 0.000 0.220 138 S C 1.907 176.429 174.600 -0.130 0.000 1.031 138 S CA 0.612 58.747 58.200 -0.108 0.000 0.996 138 S CB -0.111 63.023 63.200 -0.110 0.000 0.882 138 S HN 0.181 nan 8.310 nan 0.000 0.445 139 L N 2.063 123.188 121.223 -0.163 0.000 2.012 139 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 139 L C 2.498 179.296 176.870 -0.120 0.000 1.073 139 L CA 1.835 56.584 54.840 -0.152 0.000 0.748 139 L CB -1.366 40.601 42.059 -0.154 0.000 0.891 139 L HN 0.440 nan 8.230 nan 0.000 0.431 140 E N -0.308 119.832 120.200 -0.099 0.000 2.070 140 E HA -0.305 4.045 4.350 -0.000 0.000 0.197 140 E C 2.291 178.850 176.600 -0.070 0.000 1.004 140 E CA 1.798 58.153 56.400 -0.075 0.000 0.805 140 E CB -0.083 29.582 29.700 -0.059 0.000 0.744 140 E HN 0.419 nan 8.360 nan 0.000 0.451 141 K N 0.043 120.400 120.400 -0.071 0.000 2.026 141 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 141 K C 2.122 178.673 176.600 -0.083 0.000 1.048 141 K CA 1.274 57.523 56.287 -0.063 0.000 0.929 141 K CB -0.255 32.212 32.500 -0.055 0.000 0.713 141 K HN 0.185 nan 8.250 nan 0.000 0.439 142 A N 1.657 124.409 122.820 -0.113 0.000 1.902 142 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 142 A C 2.106 179.588 177.584 -0.170 0.000 1.181 142 A CA 1.402 53.343 52.037 -0.159 0.000 0.623 142 A CB -0.448 18.426 19.000 -0.210 0.000 0.818 142 A HN 0.354 nan 8.150 nan 0.000 0.443 143 R N -0.169 120.247 120.500 -0.139 0.000 2.066 143 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 143 R C 2.184 178.435 176.300 -0.082 0.000 1.131 143 R CA 1.556 57.585 56.100 -0.118 0.000 0.955 143 R CB -0.346 29.899 30.300 -0.091 0.000 0.851 143 R HN 0.488 nan 8.270 nan 0.000 0.432 144 K N 0.871 121.235 120.400 -0.061 0.000 2.097 144 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 144 K C 2.020 178.602 176.600 -0.029 0.000 1.050 144 K CA 1.329 57.598 56.287 -0.031 0.000 0.938 144 K CB -0.003 32.486 32.500 -0.018 0.000 0.718 144 K HN 0.291 nan 8.250 nan 0.000 0.442 145 E N 0.643 120.812 120.200 -0.052 0.000 2.106 145 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 145 E C 2.076 178.641 176.600 -0.059 0.000 0.984 145 E CA 0.794 57.166 56.400 -0.048 0.000 0.806 145 E CB -0.072 29.593 29.700 -0.058 0.000 0.750 145 E HN 0.304 nan 8.360 nan 0.000 0.458 146 A N 1.048 123.805 122.820 -0.106 0.000 1.892 146 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 146 A C 2.512 180.056 177.584 -0.066 0.000 1.188 146 A CA 1.490 53.449 52.037 -0.130 0.000 0.631 146 A CB -0.851 18.019 19.000 -0.217 0.000 0.822 146 A HN 0.123 nan 8.150 nan 0.000 0.447 147 V N -0.432 119.461 119.914 -0.034 0.000 2.255 147 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 147 V C 2.764 178.885 176.094 0.045 0.000 1.051 147 V CA 2.579 64.892 62.300 0.023 0.000 1.018 147 V CB -1.367 30.486 31.823 0.051 0.000 0.641 147 V HN 0.618 nan 8.190 nan 0.000 0.445 148 T N -0.577 113.999 114.554 0.036 0.000 2.746 148 T HA -0.231 4.119 4.350 -0.000 0.000 0.267 148 T C 1.745 176.461 174.700 0.028 0.000 1.039 148 T CA 1.862 63.987 62.100 0.041 0.000 1.142 148 T CB -0.419 68.476 68.868 0.044 0.000 0.866 148 T HN 0.575 nan 8.240 nan 0.000 0.444 149 D N 0.652 121.058 120.400 0.010 0.000 2.149 149 D HA -0.049 4.591 4.640 -0.000 0.000 0.198 149 D C 2.277 178.584 176.300 0.013 0.000 0.990 149 D CA 1.388 55.393 54.000 0.008 0.000 0.839 149 D CB -0.620 40.179 40.800 -0.001 0.000 0.948 149 D HN 0.395 nan 8.370 nan 0.000 0.460 150 G N 0.205 109.010 108.800 0.008 0.000 2.402 150 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 150 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 150 G C 1.516 176.449 174.900 0.055 0.000 1.162 150 G CA 0.803 45.912 45.100 0.016 0.000 0.777 150 G HN 0.353 nan 8.290 nan 0.000 0.539 151 L N 0.803 122.064 121.223 0.064 0.000 2.042 151 L HA 0.005 4.345 4.340 -0.000 0.000 0.210 151 L C 2.648 179.544 176.870 0.044 0.000 1.076 151 L CA 2.006 56.882 54.840 0.059 0.000 0.749 151 L CB -0.582 41.463 42.059 -0.023 0.000 0.893 151 L HN 0.147 nan 8.230 nan 0.000 0.432 152 K N -0.752 119.664 120.400 0.026 0.000 2.026 152 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 152 K C 2.158 178.769 176.600 0.017 0.000 1.048 152 K CA 1.729 58.025 56.287 0.016 0.000 0.929 152 K CB -0.218 32.295 32.500 0.022 0.000 0.713 152 K HN 0.366 nan 8.250 nan 0.000 0.439 153 R N 0.497 121.009 120.500 0.020 0.000 2.096 153 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 153 R C 2.426 178.731 176.300 0.008 0.000 1.127 153 R CA 1.220 57.325 56.100 0.008 0.000 0.968 153 R CB -0.411 29.895 30.300 0.009 0.000 0.861 153 R HN 0.191 nan 8.270 nan 0.000 0.440 154 A N 1.364 124.214 122.820 0.050 0.000 1.858 154 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 154 A C 2.038 179.656 177.584 0.056 0.000 1.190 154 A CA 1.101 53.184 52.037 0.077 0.000 0.617 154 A CB -0.441 18.660 19.000 0.167 0.000 0.827 154 A HN 0.099 nan 8.150 nan 0.000 0.443 155 L N 0.134 121.429 121.223 0.120 0.000 2.127 155 L HA -0.134 4.206 4.340 -0.000 0.000 0.211 155 L C 2.524 179.465 176.870 0.118 0.000 1.089 155 L CA 1.551 56.516 54.840 0.209 0.000 0.757 155 L CB -1.166 40.952 42.059 0.098 0.000 0.899 155 L HN 0.405 nan 8.230 nan 0.000 0.434 156 R N -1.103 119.394 120.500 -0.005 0.000 2.117 156 R HA -0.167 4.173 4.340 -0.000 0.000 0.243 156 R C 2.174 178.393 176.300 -0.135 0.000 1.143 156 R CA 1.513 57.577 56.100 -0.061 0.000 0.968 156 R CB -0.551 29.704 30.300 -0.076 0.000 0.863 156 R HN 0.333 nan 8.270 nan 0.000 0.444 157 S N 0.592 116.115 115.700 -0.295 0.000 2.440 157 S HA -0.117 4.353 4.470 -0.000 0.000 0.238 157 S C 1.466 175.715 174.600 -0.585 0.000 1.010 157 S CA 1.194 59.027 58.200 -0.613 0.000 0.972 157 S CB -0.248 62.238 63.200 -1.190 0.000 0.774 157 S HN 0.272 nan 8.310 nan 0.000 0.501 158 F N 1.346 121.202 119.950 -0.156 0.000 2.456 158 F HA 0.265 4.792 4.527 -0.000 0.000 0.298 158 F C 1.619 177.401 175.800 -0.030 0.000 1.104 158 F CA 0.493 58.492 58.000 -0.001 0.000 1.435 158 F CB 0.099 39.204 39.000 0.175 0.000 1.078 158 F HN 0.353 nan 8.300 nan 0.000 0.546 159 G N -0.858 107.980 108.800 0.063 0.000 2.359 159 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.293 159 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.293 159 G C -0.209 174.644 174.900 -0.078 0.000 1.300 159 G CA -0.569 44.523 45.100 -0.014 0.000 0.888 159 G HN -0.169 nan 8.290 nan 0.000 0.541 160 N N 0.003 118.634 118.700 -0.114 0.000 2.084 160 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 160 N C 2.662 178.052 175.510 -0.200 0.000 1.030 160 N CA 1.923 54.867 53.050 -0.176 0.000 0.849 160 N CB -0.517 37.862 38.487 -0.181 0.000 1.012 160 N HN 0.885 nan 8.380 nan 0.000 0.423 161 A N 0.754 123.465 122.820 -0.182 0.000 2.084 161 A HA -0.090 4.230 4.320 -0.000 0.000 0.221 161 A C 1.732 179.163 177.584 -0.254 0.000 1.161 161 A CA 0.991 52.890 52.037 -0.230 0.000 0.653 161 A CB -0.227 18.644 19.000 -0.216 0.000 0.802 161 A HN 0.178 nan 8.150 nan 0.000 0.457 162 L N -1.995 119.123 121.223 -0.175 0.000 2.769 162 L HA 0.272 4.612 4.340 -0.000 0.000 0.240 162 L C 1.454 178.245 176.870 -0.132 0.000 1.163 162 L CA 1.300 56.053 54.840 -0.146 0.000 0.962 162 L CB -0.489 41.554 42.059 -0.026 0.000 1.258 162 L HN 0.621 nan 8.230 nan 0.000 0.513 163 G N -0.030 108.670 108.800 -0.167 0.000 2.229 163 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.189 163 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.189 163 G C 1.011 175.822 174.900 -0.148 0.000 1.000 163 G CA 0.285 45.296 45.100 -0.148 0.000 0.663 163 G HN 0.352 nan 8.290 nan 0.000 0.493 164 N N 0.486 119.096 118.700 -0.151 0.000 2.364 164 N HA -0.156 4.584 4.740 -0.000 0.000 0.183 164 N C 2.520 177.916 175.510 -0.190 0.000 1.022 164 N CA 2.037 55.000 53.050 -0.144 0.000 0.883 164 N CB -0.295 38.116 38.487 -0.127 0.000 0.965 164 N HN 0.821 nan 8.380 nan 0.000 0.438 165 C N -0.257 118.858 119.300 -0.309 0.000 2.466 165 C HA 0.082 4.542 4.460 -0.000 0.000 0.278 165 C C 2.495 177.241 174.990 -0.407 0.000 1.288 165 C CA -0.491 58.231 59.018 -0.492 0.000 1.722 165 C CB -1.481 25.681 27.740 -0.964 0.000 2.017 165 C HN 0.362 nan 8.230 nan 0.000 0.488 166 I N 2.536 122.925 120.570 -0.302 0.000 2.356 166 I HA -0.185 3.985 4.170 -0.000 0.000 0.259 166 I C 1.853 178.006 176.117 0.060 0.000 1.096 166 I CA 2.012 63.289 61.300 -0.039 0.000 1.389 166 I CB -0.440 37.552 38.000 -0.012 0.000 1.070 166 I HN 0.569 nan 8.210 nan 0.000 0.445 167 L N -1.679 119.551 121.223 0.012 0.000 2.808 167 L HA 0.368 4.708 4.340 -0.000 0.000 0.246 167 L C 0.360 177.257 176.870 0.046 0.000 1.153 167 L CA -0.014 54.850 54.840 0.040 0.000 0.956 167 L CB -1.358 40.711 42.059 0.016 0.000 1.270 167 L HN -0.003 nan 8.230 nan 0.000 0.528 168 D N 1.847 122.279 120.400 0.054 0.000 2.352 168 D HA 0.105 4.745 4.640 -0.000 0.000 0.245 168 D C 1.052 177.426 176.300 0.124 0.000 1.224 168 D CA 0.186 54.226 54.000 0.067 0.000 0.879 168 D CB 1.189 42.012 40.800 0.039 0.000 1.057 168 D HN 0.148 nan 8.370 nan 0.000 0.491 169 K N 2.235 122.681 120.400 0.077 0.000 2.160 169 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 169 K C 0.975 177.612 176.600 0.061 0.000 1.047 169 K CA 1.220 57.546 56.287 0.064 0.000 0.930 169 K CB 0.235 32.758 32.500 0.038 0.000 0.720 169 K HN 0.478 nan 8.250 nan 0.000 0.450 170 D N -0.285 120.157 120.400 0.069 0.000 2.224 170 D HA -0.145 4.495 4.640 -0.000 0.000 0.205 170 D C 1.706 178.051 176.300 0.074 0.000 0.965 170 D CA 0.897 54.930 54.000 0.056 0.000 0.852 170 D CB -0.064 40.767 40.800 0.050 0.000 0.947 170 D HN 0.272 nan 8.370 nan 0.000 0.494 171 Y N 1.674 121.969 120.300 -0.008 0.000 2.184 171 Y HA -0.065 4.485 4.550 -0.000 0.000 0.290 171 Y C 2.176 178.072 175.900 -0.006 0.000 1.129 171 Y CA 1.024 59.118 58.100 -0.009 0.000 1.144 171 Y CB -0.419 38.033 38.460 -0.013 0.000 0.995 171 Y HN -0.171 nan 8.280 nan 0.000 0.513 172 L N 0.148 121.347 121.223 -0.041 0.000 2.012 172 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 172 L C 2.768 179.549 176.870 -0.148 0.000 1.073 172 L CA 1.889 56.652 54.840 -0.129 0.000 0.748 172 L CB -0.622 41.453 42.059 0.027 0.000 0.891 172 L HN 0.172 nan 8.230 nan 0.000 0.431 173 R N 0.148 120.603 120.500 -0.075 0.000 2.094 173 R HA -0.213 4.127 4.340 -0.000 0.000 0.239 173 R C 2.525 178.771 176.300 -0.090 0.000 1.137 173 R CA 1.995 58.059 56.100 -0.060 0.000 0.943 173 R CB -0.319 29.965 30.300 -0.026 0.000 0.850 173 R HN 0.358 nan 8.270 nan 0.000 0.433 174 S N -0.337 115.298 115.700 -0.108 0.000 2.555 174 S HA -0.020 4.450 4.470 -0.000 0.000 0.230 174 S C 1.798 176.296 174.600 -0.169 0.000 0.978 174 S CA 0.406 58.540 58.200 -0.110 0.000 0.934 174 S CB -0.071 63.083 63.200 -0.077 0.000 0.766 174 S HN 0.396 nan 8.310 nan 0.000 0.533 175 L N 0.931 121.998 121.223 -0.260 0.000 2.162 175 L HA 0.093 4.433 4.340 -0.000 0.000 0.205 175 L C 2.481 179.258 176.870 -0.156 0.000 1.086 175 L CA 0.656 55.328 54.840 -0.279 0.000 0.778 175 L CB -0.457 41.347 42.059 -0.425 0.000 0.928 175 L HN 0.376 nan 8.230 nan 0.000 0.446 176 N N 0.647 119.272 118.700 -0.125 0.000 2.223 176 N HA -0.171 4.569 4.740 -0.000 0.000 0.185 176 N C 1.012 176.485 175.510 -0.061 0.000 1.016 176 N CA 1.054 54.058 53.050 -0.078 0.000 0.863 176 N CB 0.053 38.504 38.487 -0.059 0.000 0.983 176 N HN 0.316 nan 8.380 nan 0.000 0.429 177 K N 0.574 120.935 120.400 -0.064 0.000 2.630 177 K HA 0.145 4.465 4.320 -0.000 0.000 0.204 177 K C -0.096 176.476 176.600 -0.046 0.000 1.024 177 K CA 0.140 56.398 56.287 -0.048 0.000 1.157 177 K CB 0.182 32.656 32.500 -0.043 0.000 0.899 177 K HN 0.108 nan 8.250 nan 0.000 0.501 178 L N 0.677 121.868 121.223 -0.053 0.000 2.354 178 L HA 0.377 4.717 4.340 -0.000 0.000 0.269 178 L C -2.057 174.789 176.870 -0.039 0.000 1.005 178 L CA -2.383 52.429 54.840 -0.046 0.000 0.819 178 L CB 1.626 43.652 42.059 -0.055 0.000 1.311 178 L HN -0.083 nan 8.230 nan 0.000 0.423 179 P HA 0.047 nan 4.420 nan 0.000 0.278 179 P C -0.644 176.639 177.300 -0.028 0.000 1.268 179 P CA -0.378 62.706 63.100 -0.026 0.000 0.813 179 P CB 0.335 32.022 31.700 -0.022 0.000 1.180 180 R N 0.489 120.975 120.500 -0.023 0.000 2.489 180 R HA 0.027 4.367 4.340 -0.000 0.000 0.287 180 R C 0.341 176.625 176.300 -0.026 0.000 1.053 180 R CA 0.147 56.234 56.100 -0.023 0.000 1.036 180 R CB 0.061 30.350 30.300 -0.018 0.000 0.966 180 R HN 0.297 nan 8.270 nan 0.000 0.432 181 Q N 4.664 124.446 119.800 -0.029 0.000 2.901 181 Q HA 0.128 4.468 4.340 -0.000 0.000 0.265 181 Q C -0.909 175.072 176.000 -0.031 0.000 1.263 181 Q CA -0.393 55.389 55.803 -0.034 0.000 1.088 181 Q CB -0.002 28.712 28.738 -0.041 0.000 1.339 181 Q HN 0.521 nan 8.270 nan 0.000 0.546 182 L N 1.082 122.289 121.223 -0.027 0.000 2.559 182 L HA 0.452 4.792 4.340 -0.000 0.000 0.274 182 L C -2.001 174.853 176.870 -0.027 0.000 1.205 182 L CA -1.274 53.552 54.840 -0.023 0.000 0.907 182 L CB -0.220 41.828 42.059 -0.019 0.000 1.153 182 L HN 0.267 nan 8.230 nan 0.000 0.490 183 P HA -0.070 nan 4.420 nan 0.000 0.261 183 P C -0.125 177.159 177.300 -0.027 0.000 1.165 183 P CA 0.110 63.195 63.100 -0.025 0.000 0.759 183 P CB 0.341 32.032 31.700 -0.016 0.000 0.772 184 L N 3.381 124.583 121.223 -0.036 0.000 2.475 184 L HA 0.153 4.493 4.340 -0.000 0.000 0.253 184 L C 0.630 177.485 176.870 -0.025 0.000 1.198 184 L CA -0.056 54.763 54.840 -0.035 0.000 0.814 184 L CB 0.603 42.633 42.059 -0.049 0.000 1.134 184 L HN 0.397 nan 8.230 nan 0.000 0.478 185 E N 1.834 122.021 120.200 -0.023 0.000 2.175 185 E HA 0.258 4.608 4.350 -0.000 0.000 0.278 185 E C -0.796 175.794 176.600 -0.016 0.000 0.969 185 E CA -0.626 55.763 56.400 -0.017 0.000 0.796 185 E CB 1.825 31.517 29.700 -0.015 0.000 1.104 185 E HN 0.252 nan 8.360 nan 0.000 0.395 186 V N 2.364 122.269 119.914 -0.014 0.000 2.339 186 V HA 0.028 4.148 4.120 -0.000 0.000 0.261 186 V C 0.272 176.360 176.094 -0.010 0.000 1.058 186 V CA -0.770 61.522 62.300 -0.012 0.000 0.897 186 V CB 0.408 32.223 31.823 -0.014 0.000 1.052 186 V HN 0.482 nan 8.190 nan 0.000 0.480 187 D N 4.871 125.266 120.400 -0.009 0.000 2.455 187 D HA 0.132 4.772 4.640 -0.000 0.000 0.234 187 D C 1.056 177.352 176.300 -0.006 0.000 1.224 187 D CA -0.135 53.861 54.000 -0.007 0.000 0.999 187 D CB 0.510 41.306 40.800 -0.006 0.000 1.072 187 D HN 0.535 nan 8.370 nan 0.000 0.514 188 L N 2.696 123.915 121.223 -0.006 0.000 2.784 188 L HA -0.080 4.260 4.340 -0.000 0.000 0.247 188 L C 1.897 178.764 176.870 -0.004 0.000 1.162 188 L CA 0.087 54.923 54.840 -0.006 0.000 0.881 188 L CB -0.989 41.065 42.059 -0.007 0.000 1.032 188 L HN 0.318 nan 8.230 nan 0.000 0.446 189 T N 0.314 114.866 114.554 -0.004 0.000 2.486 189 T HA -0.240 4.110 4.350 -0.000 0.000 0.257 189 T C 1.397 176.096 174.700 -0.002 0.000 1.175 189 T CA 1.442 63.540 62.100 -0.003 0.000 1.207 189 T CB -0.128 68.739 68.868 -0.003 0.000 0.864 189 T HN 0.365 nan 8.240 nan 0.000 0.405 190 K N 1.871 122.270 120.400 -0.001 0.000 2.790 190 K HA 0.447 4.767 4.320 -0.000 0.000 0.229 190 K C 0.562 177.162 176.600 -0.001 0.000 1.040 190 K CA -0.584 55.702 56.287 -0.001 0.000 1.211 190 K CB -0.142 32.358 32.500 0.001 0.000 1.002 190 K HN 0.331 nan 8.250 nan 0.000 0.479 191 A N 1.772 124.591 122.820 -0.002 0.000 2.307 191 A HA 0.014 4.334 4.320 -0.000 0.000 0.271 191 A C 0.169 177.751 177.584 -0.003 0.000 1.188 191 A CA -0.073 51.963 52.037 -0.002 0.000 0.810 191 A CB 0.164 19.162 19.000 -0.004 0.000 1.123 191 A HN 0.355 nan 8.150 nan 0.000 0.509 192 K N -0.463 119.935 120.400 -0.003 0.000 2.258 192 K HA 0.360 4.680 4.320 -0.000 0.000 0.284 192 K C 0.428 177.025 176.600 -0.005 0.000 1.051 192 K CA -0.197 56.087 56.287 -0.005 0.000 0.923 192 K CB 0.508 33.005 32.500 -0.005 0.000 1.046 192 K HN 0.642 nan 8.250 nan 0.000 0.474 193 R N 2.349 122.846 120.500 -0.006 0.000 2.369 193 R HA 0.098 4.438 4.340 -0.000 0.000 0.210 193 R C 0.069 176.366 176.300 -0.006 0.000 0.881 193 R CA 0.116 56.213 56.100 -0.006 0.000 1.031 193 R CB 0.798 31.095 30.300 -0.005 0.000 1.184 193 R HN 0.655 nan 8.270 nan 0.000 0.581 194 Q N -0.343 119.453 119.800 -0.007 0.000 2.496 194 Q HA 0.236 4.576 4.340 -0.000 0.000 0.286 194 Q C -0.543 175.452 176.000 -0.009 0.000 1.103 194 Q CA -0.884 54.914 55.803 -0.008 0.000 0.813 194 Q CB 1.758 30.492 28.738 -0.008 0.000 1.444 194 Q HN -0.195 nan 8.270 nan 0.000 0.443 195 D N 0.150 120.544 120.400 -0.009 0.000 2.165 195 D HA -0.030 4.610 4.640 -0.000 0.000 0.213 195 D C 0.594 176.887 176.300 -0.012 0.000 0.983 195 D CA 0.347 54.341 54.000 -0.011 0.000 0.881 195 D CB -0.073 40.721 40.800 -0.010 0.000 1.028 195 D HN 0.269 nan 8.370 nan 0.000 0.457 196 L N 1.951 123.167 121.223 -0.011 0.000 2.714 196 L HA -0.124 4.216 4.340 -0.000 0.000 0.301 196 L C -0.296 176.567 176.870 -0.011 0.000 1.248 196 L CA 1.197 56.030 54.840 -0.011 0.000 0.885 196 L CB 0.094 42.146 42.059 -0.011 0.000 1.143 196 L HN 0.131 nan 8.230 nan 0.000 0.500 197 E N 6.995 127.189 120.200 -0.011 0.000 2.518 197 E HA 0.254 4.604 4.350 -0.000 0.000 0.240 197 E C -1.949 174.649 176.600 -0.004 0.000 0.996 197 E CA -1.523 54.872 56.400 -0.009 0.000 0.768 197 E CB 1.535 31.225 29.700 -0.016 0.000 1.329 197 E HN 0.490 nan 8.360 nan 0.000 0.408 198 P HA -0.236 nan 4.420 nan 0.000 0.214 198 P C 1.680 178.987 177.300 0.011 0.000 1.163 198 P CA 1.624 64.726 63.100 0.002 0.000 0.889 198 P CB 0.257 31.957 31.700 -0.000 0.000 0.790 199 S N -1.007 114.700 115.700 0.012 0.000 2.368 199 S HA -0.141 4.329 4.470 -0.000 0.000 0.225 199 S C 2.008 176.623 174.600 0.024 0.000 1.030 199 S CA 1.718 59.929 58.200 0.019 0.000 0.999 199 S CB -1.793 61.416 63.200 0.016 0.000 0.844 199 S HN -0.050 nan 8.310 nan 0.000 0.459 200 V N 2.433 122.356 119.914 0.015 0.000 2.237 200 V HA -0.157 3.963 4.120 -0.000 0.000 0.245 200 V C 2.866 178.977 176.094 0.029 0.000 1.046 200 V CA 2.303 64.611 62.300 0.014 0.000 1.007 200 V CB -1.185 30.634 31.823 -0.007 0.000 0.638 200 V HN 0.553 nan 8.190 nan 0.000 0.445 201 E N 0.123 120.338 120.200 0.025 0.000 2.209 201 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 201 E C 2.163 178.805 176.600 0.070 0.000 0.993 201 E CA 1.673 58.096 56.400 0.038 0.000 0.819 201 E CB -0.173 29.537 29.700 0.017 0.000 0.745 201 E HN 0.674 nan 8.360 nan 0.000 0.477 202 E N -0.985 119.253 120.200 0.064 0.000 2.076 202 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 202 E C 1.954 178.615 176.600 0.102 0.000 0.979 202 E CA 0.676 57.132 56.400 0.092 0.000 0.807 202 E CB -0.135 29.603 29.700 0.064 0.000 0.761 202 E HN 0.346 nan 8.360 nan 0.000 0.454 203 A N 1.636 124.498 122.820 0.070 0.000 1.883 203 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 203 A C 2.160 179.780 177.584 0.061 0.000 1.186 203 A CA 1.332 53.404 52.037 0.058 0.000 0.624 203 A CB -0.532 18.499 19.000 0.051 0.000 0.822 203 A HN 0.119 nan 8.150 nan 0.000 0.444 204 R N -2.112 118.432 120.500 0.073 0.000 2.091 204 R HA -0.194 4.146 4.340 -0.000 0.000 0.238 204 R C 2.002 178.358 176.300 0.093 0.000 1.136 204 R CA 1.961 58.106 56.100 0.074 0.000 0.959 204 R CB -0.443 29.902 30.300 0.075 0.000 0.856 204 R HN 0.690 nan 8.270 nan 0.000 0.437 205 Y N 1.070 121.376 120.300 0.010 0.000 2.509 205 Y HA -0.025 4.525 4.550 0.000 0.000 0.293 205 Y C 1.385 177.291 175.900 0.010 0.000 1.133 205 Y CA 1.031 59.136 58.100 0.009 0.000 1.283 205 Y CB 0.014 38.478 38.460 0.006 0.000 1.001 205 Y HN 0.062 nan 8.280 nan 0.000 0.555 206 N N -1.002 117.664 118.700 -0.056 0.000 2.356 206 N HA -0.053 4.687 4.740 -0.000 0.000 0.178 206 N C 1.747 177.204 175.510 -0.088 0.000 1.075 206 N CA 1.037 54.025 53.050 -0.103 0.000 0.889 206 N CB -0.034 38.448 38.487 -0.009 0.000 0.999 206 N HN 0.418 nan 8.380 nan 0.000 0.464 207 S N -0.984 114.685 115.700 -0.052 0.000 2.528 207 S HA 0.024 4.494 4.470 -0.000 0.000 0.219 207 S C 1.838 176.404 174.600 -0.056 0.000 0.985 207 S CA -0.030 58.151 58.200 -0.033 0.000 0.914 207 S CB -0.483 62.719 63.200 0.004 0.000 0.776 207 S HN 0.206 nan 8.310 nan 0.000 0.526 208 C N 2.020 121.260 119.300 -0.100 0.000 2.539 208 C HA 0.357 4.817 4.460 -0.000 0.000 0.271 208 C C 1.399 176.310 174.990 -0.131 0.000 1.412 208 C CA -0.353 58.599 59.018 -0.110 0.000 1.729 208 C CB -1.729 25.922 27.740 -0.147 0.000 1.739 208 C HN 0.523 nan 8.230 nan 0.000 0.570 209 R N 0.000 120.423 120.500 -0.129 0.000 2.786 209 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 209 R CA 0.000 56.035 56.100 -0.108 0.000 0.921 209 R CB 0.000 30.218 30.300 -0.136 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535