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 1yde_1_B DATA FIRST_RESID 3 DATA SEQUENCE TGTRYAGKVV VVTGGGRGIG AGIVRAFVNS GARVVICDKD ESGGRALEQE DATA SEQUENCE LPGAVFILCD VTQEDDVKTL VSETIRRFGR LDCVVNNAGH HPPPQRPEET DATA SEQUENCE SAQGFRQLLE LNLLGTYTLT KLALPYLRKS QGNVINISSL VGAIGQAQAV DATA SEQUENCE PYVATKGAVT AMTKALALDE SPYGVRVNCI SPGNIWTPLW EXXXXXXXXP DATA SEQUENCE RASIREGMLA QPLGRMGQPA EVGAAAVFLA SEANFCTGIE LLVTGGAELG DATA SEQUENCE YGCKA 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.714 174.700 0.024 0.000 1.109 3 T CA 0.000 62.112 62.100 0.021 0.000 1.349 3 T CB 0.000 68.882 68.868 0.024 0.000 0.612 4 G N -0.404 108.412 108.800 0.026 0.000 2.350 4 G HA2 0.396 4.355 3.960 -0.001 0.000 0.305 4 G HA3 0.396 4.355 3.960 -0.001 0.000 0.305 4 G C -0.058 174.866 174.900 0.040 0.000 1.479 4 G CA 0.745 45.864 45.100 0.032 0.000 0.949 4 G HN 0.141 nan 8.290 nan 0.000 0.651 5 T N -0.847 113.734 114.554 0.046 0.000 2.980 5 T HA 0.170 4.519 4.350 -0.001 0.000 0.252 5 T C 2.224 176.967 174.700 0.073 0.000 0.962 5 T CA 0.626 62.755 62.100 0.047 0.000 0.932 5 T CB -0.099 68.790 68.868 0.035 0.000 1.188 5 T HN 0.403 nan 8.240 nan 0.000 0.500 6 R N -0.073 120.480 120.500 0.089 0.000 2.103 6 R HA -0.067 4.272 4.340 -0.001 0.000 0.242 6 R C 0.494 176.939 176.300 0.242 0.000 1.142 6 R CA 1.343 57.517 56.100 0.124 0.000 0.960 6 R CB -0.102 30.251 30.300 0.088 0.000 0.858 6 R HN 0.326 nan 8.270 nan 0.000 0.439 7 Y N -0.350 119.979 120.300 0.049 0.000 2.699 7 Y HA 0.395 4.944 4.550 -0.001 0.000 0.282 7 Y C -0.475 175.462 175.900 0.063 0.000 1.058 7 Y CA -1.189 56.960 58.100 0.081 0.000 1.194 7 Y CB 0.233 38.794 38.460 0.167 0.000 1.193 7 Y HN -0.013 nan 8.280 nan 0.000 0.562 8 A N -0.298 122.545 122.820 0.039 0.000 2.425 8 A HA 0.477 4.797 4.320 -0.001 0.000 0.249 8 A C 1.550 179.077 177.584 -0.095 0.000 1.084 8 A CA 0.711 52.739 52.037 -0.017 0.000 0.781 8 A CB -0.405 18.599 19.000 0.006 0.000 1.019 8 A HN 1.222 nan 8.150 nan 0.000 0.490 9 G N 0.947 109.690 108.800 -0.095 0.000 2.184 9 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.264 9 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.264 9 G C 0.332 175.121 174.900 -0.184 0.000 0.975 9 G CA 0.772 45.802 45.100 -0.116 0.000 0.642 9 G HN 0.738 nan 8.290 nan 0.000 0.536 10 K N 0.043 120.272 120.400 -0.284 0.000 2.095 10 K HA 0.687 5.007 4.320 -0.001 0.000 0.252 10 K C -0.091 176.362 176.600 -0.244 0.000 0.977 10 K CA -0.636 55.415 56.287 -0.394 0.000 0.900 10 K CB 2.391 34.288 32.500 -1.006 0.000 1.060 10 K HN 0.133 nan 8.250 nan 0.000 0.449 11 V N 2.044 121.844 119.914 -0.190 0.000 2.409 11 V HA 0.340 4.459 4.120 -0.001 0.000 0.291 11 V C -0.458 175.564 176.094 -0.120 0.000 1.020 11 V CA -0.919 61.285 62.300 -0.161 0.000 0.848 11 V CB 1.777 33.536 31.823 -0.108 0.000 0.990 11 V HN 0.402 nan 8.190 nan 0.000 0.430 12 V N 5.283 125.100 119.914 -0.161 0.000 2.588 12 V HA 0.501 4.620 4.120 -0.001 0.000 0.304 12 V C -0.313 175.669 176.094 -0.186 0.000 1.042 12 V CA -0.725 61.434 62.300 -0.234 0.000 0.877 12 V CB 2.162 33.664 31.823 -0.536 0.000 0.996 12 V HN 0.568 nan 8.190 nan 0.000 0.425 13 V N 5.269 125.095 119.914 -0.147 0.000 2.370 13 V HA 0.456 4.575 4.120 -0.001 0.000 0.279 13 V C -0.219 175.822 176.094 -0.088 0.000 1.029 13 V CA -0.441 61.807 62.300 -0.088 0.000 0.870 13 V CB 1.782 33.571 31.823 -0.056 0.000 0.984 13 V HN 0.633 nan 8.190 nan 0.000 0.451 14 V N 4.733 124.620 119.914 -0.045 0.000 2.350 14 V HA 0.391 4.511 4.120 -0.001 0.000 0.285 14 V C 0.492 176.607 176.094 0.035 0.000 1.014 14 V CA -0.503 61.795 62.300 -0.004 0.000 0.831 14 V CB 1.897 33.737 31.823 0.028 0.000 1.000 14 V HN 1.003 nan 8.190 nan 0.000 0.433 15 T N 1.103 115.679 114.554 0.035 0.000 2.882 15 T HA 0.526 4.875 4.350 -0.001 0.000 0.287 15 T C 1.156 175.899 174.700 0.070 0.000 1.014 15 T CA 0.383 62.514 62.100 0.051 0.000 1.049 15 T CB 1.394 70.286 68.868 0.039 0.000 1.001 15 T HN 1.850 nan 8.240 nan 0.000 0.525 16 G N 0.618 109.467 108.800 0.081 0.000 2.321 16 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.287 16 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.287 16 G C 0.843 175.796 174.900 0.089 0.000 1.018 16 G CA 0.268 45.420 45.100 0.088 0.000 0.855 16 G HN 1.468 nan 8.290 nan 0.000 0.507 17 G N -0.686 108.175 108.800 0.103 0.000 2.985 17 G HA2 0.359 4.319 3.960 -0.001 0.000 0.209 17 G HA3 0.359 4.319 3.960 -0.001 0.000 0.209 17 G C 1.423 176.369 174.900 0.078 0.000 1.165 17 G CA 0.971 46.129 45.100 0.097 0.000 0.776 17 G HN 1.095 nan 8.290 nan 0.000 0.541 18 G N 0.345 109.184 108.800 0.065 0.000 2.511 18 G HA2 0.243 4.202 3.960 -0.001 0.000 0.217 18 G HA3 0.243 4.202 3.960 -0.001 0.000 0.217 18 G C 0.888 175.778 174.900 -0.017 0.000 1.133 18 G CA 0.181 45.277 45.100 -0.006 0.000 0.792 18 G HN 0.609 nan 8.290 nan 0.000 0.539 19 R N -2.567 117.939 120.500 0.010 0.000 2.762 19 R HA 0.556 4.896 4.340 -0.001 0.000 0.271 19 R C 0.735 177.045 176.300 0.017 0.000 1.038 19 R CA -0.089 56.013 56.100 0.003 0.000 0.906 19 R CB -0.015 30.277 30.300 -0.013 0.000 1.259 19 R HN 0.628 nan 8.270 nan 0.000 0.457 20 G N 1.084 109.886 108.800 0.004 0.000 2.634 20 G HA2 -0.377 3.583 3.960 -0.001 0.000 0.309 20 G HA3 -0.377 3.583 3.960 -0.001 0.000 0.309 20 G C 0.922 175.842 174.900 0.033 0.000 1.265 20 G CA 0.715 45.819 45.100 0.007 0.000 0.998 20 G HN 0.627 nan 8.290 nan 0.000 0.551 21 I N 1.777 122.378 120.570 0.051 0.000 2.226 21 I HA -0.097 4.073 4.170 -0.001 0.000 0.245 21 I C 3.098 179.261 176.117 0.075 0.000 1.100 21 I CA 1.857 63.198 61.300 0.068 0.000 1.374 21 I CB -0.786 37.264 38.000 0.083 0.000 1.057 21 I HN 0.615 nan 8.210 nan 0.000 0.413 22 G N 0.469 109.315 108.800 0.076 0.000 2.418 22 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.217 22 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.217 22 G C 1.872 176.822 174.900 0.083 0.000 1.158 22 G CA 0.813 45.964 45.100 0.084 0.000 0.771 22 G HN 0.490 nan 8.290 nan 0.000 0.545 23 A N 0.922 123.779 122.820 0.063 0.000 1.902 23 A HA 0.135 4.455 4.320 -0.001 0.000 0.217 23 A C 2.720 180.341 177.584 0.062 0.000 1.181 23 A CA 2.142 54.211 52.037 0.054 0.000 0.623 23 A CB -1.111 17.906 19.000 0.029 0.000 0.818 23 A HN 0.540 nan 8.150 nan 0.000 0.443 24 G N -0.017 108.819 108.800 0.059 0.000 2.418 24 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.217 24 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.217 24 G C 1.511 176.456 174.900 0.075 0.000 1.158 24 G CA 1.146 46.280 45.100 0.057 0.000 0.771 24 G HN 0.493 nan 8.290 nan 0.000 0.545 25 I N 0.253 120.886 120.570 0.106 0.000 2.226 25 I HA -0.142 4.027 4.170 -0.001 0.000 0.245 25 I C 2.749 179.019 176.117 0.256 0.000 1.100 25 I CA 0.365 61.769 61.300 0.173 0.000 1.374 25 I CB -0.232 37.890 38.000 0.204 0.000 1.057 25 I HN 0.024 nan 8.210 nan 0.000 0.413 26 V N 0.944 120.968 119.914 0.184 0.000 2.295 26 V HA -0.283 3.837 4.120 -0.001 0.000 0.246 26 V C 2.587 178.780 176.094 0.165 0.000 1.049 26 V CA 1.916 64.323 62.300 0.179 0.000 1.024 26 V CB -0.707 31.185 31.823 0.114 0.000 0.648 26 V HN 0.371 nan 8.190 nan 0.000 0.447 27 R N 0.039 120.603 120.500 0.106 0.000 2.091 27 R HA -0.147 4.192 4.340 -0.001 0.000 0.238 27 R C 2.419 178.756 176.300 0.061 0.000 1.136 27 R CA 1.497 57.641 56.100 0.074 0.000 0.959 27 R CB -0.630 29.698 30.300 0.047 0.000 0.856 27 R HN 0.549 nan 8.270 nan 0.000 0.437 28 A N 0.701 123.544 122.820 0.039 0.000 1.877 28 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 28 A C 1.912 179.437 177.584 -0.098 0.000 1.186 28 A CA 1.228 53.228 52.037 -0.062 0.000 0.620 28 A CB -0.594 18.321 19.000 -0.141 0.000 0.822 28 A HN 0.198 nan 8.150 nan 0.000 0.443 29 F N -0.143 119.826 119.950 0.031 0.000 2.146 29 F HA -0.126 4.400 4.527 -0.001 0.000 0.298 29 F C 2.470 178.301 175.800 0.052 0.000 1.096 29 F CA 1.494 59.524 58.000 0.049 0.000 1.275 29 F CB -0.510 38.524 39.000 0.056 0.000 1.008 29 F HN 0.021 nan 8.300 nan 0.000 0.480 30 V N 0.254 120.297 119.914 0.214 0.000 2.407 30 V HA -0.304 3.816 4.120 -0.001 0.000 0.248 30 V C 2.027 178.170 176.094 0.082 0.000 1.055 30 V CA 1.888 64.260 62.300 0.120 0.000 1.049 30 V CB -0.676 31.197 31.823 0.083 0.000 0.662 30 V HN 0.352 nan 8.190 nan 0.000 0.455 31 N N 0.801 119.537 118.700 0.060 0.000 2.381 31 N HA -0.106 4.634 4.740 -0.001 0.000 0.182 31 N C 1.952 177.483 175.510 0.035 0.000 1.025 31 N CA 1.603 54.673 53.050 0.034 0.000 0.888 31 N CB -0.277 38.216 38.487 0.010 0.000 0.965 31 N HN 0.669 nan 8.380 nan 0.000 0.438 32 S N -0.911 114.820 115.700 0.051 0.000 2.607 32 S HA 0.197 4.667 4.470 -0.001 0.000 0.224 32 S C 1.403 176.075 174.600 0.119 0.000 0.969 32 S CA 0.546 58.792 58.200 0.077 0.000 0.927 32 S CB -0.006 63.241 63.200 0.078 0.000 0.772 32 S HN 0.399 nan 8.310 nan 0.000 0.533 33 G N 0.441 109.300 108.800 0.099 0.000 2.157 33 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.248 33 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.248 33 G C 0.223 175.162 174.900 0.065 0.000 0.979 33 G CA -0.103 45.038 45.100 0.069 0.000 0.650 33 G HN 1.237 nan 8.290 nan 0.000 0.529 34 A N -0.216 122.685 122.820 0.135 0.000 2.351 34 A HA 0.762 5.081 4.320 -0.001 0.000 0.257 34 A C 0.689 178.268 177.584 -0.009 0.000 1.087 34 A CA -0.175 51.924 52.037 0.103 0.000 0.798 34 A CB 0.441 19.639 19.000 0.330 0.000 1.033 34 A HN 0.308 nan 8.150 nan 0.000 0.488 35 R N 0.521 120.938 120.500 -0.137 0.000 2.298 35 R HA 0.454 4.793 4.340 -0.001 0.000 0.310 35 R C -0.929 175.232 176.300 -0.232 0.000 1.068 35 R CA -0.517 55.414 56.100 -0.283 0.000 0.957 35 R CB 0.496 30.423 30.300 -0.621 0.000 1.003 35 R HN 0.382 nan 8.270 nan 0.000 0.454 36 V N 4.340 124.157 119.914 -0.160 0.000 2.409 36 V HA 0.310 4.430 4.120 -0.001 0.000 0.291 36 V C -0.182 175.884 176.094 -0.046 0.000 1.020 36 V CA -0.928 61.320 62.300 -0.087 0.000 0.848 36 V CB 2.143 33.970 31.823 0.007 0.000 0.990 36 V HN 0.373 nan 8.190 nan 0.000 0.430 37 V N 6.634 126.532 119.914 -0.026 0.000 2.368 37 V HA 0.370 4.490 4.120 -0.001 0.000 0.266 37 V C 0.205 176.332 176.094 0.055 0.000 1.045 37 V CA -0.235 62.094 62.300 0.048 0.000 0.899 37 V CB 1.040 32.900 31.823 0.061 0.000 1.006 37 V HN 0.658 nan 8.190 nan 0.000 0.470 38 I N 5.102 125.745 120.570 0.122 0.000 2.379 38 I HA 0.188 4.357 4.170 -0.001 0.000 0.290 38 I C 0.325 176.558 176.117 0.194 0.000 1.063 38 I CA 0.240 61.654 61.300 0.191 0.000 1.351 38 I CB 0.600 38.782 38.000 0.304 0.000 1.410 38 I HN 0.638 nan 8.210 nan 0.000 0.505 39 C N 7.210 126.585 119.300 0.126 0.000 2.271 39 C HA 0.559 5.019 4.460 -0.001 0.000 0.323 39 C C -0.674 174.399 174.990 0.139 0.000 1.245 39 C CA -0.096 58.955 59.018 0.054 0.000 1.548 39 C CB -0.120 27.623 27.740 0.004 0.000 2.214 39 C HN 0.797 nan 8.230 nan 0.000 0.477 40 D N 2.891 123.419 120.400 0.214 0.000 2.655 40 D HA 0.240 4.880 4.640 -0.001 0.000 0.229 40 D C 0.227 176.657 176.300 0.217 0.000 1.229 40 D CA -0.357 53.793 54.000 0.250 0.000 0.807 40 D CB 1.961 42.954 40.800 0.322 0.000 1.514 40 D HN 0.729 nan 8.370 nan 0.000 0.444 41 K N 0.728 121.210 120.400 0.138 0.000 2.296 41 K HA 0.005 4.325 4.320 -0.001 0.000 0.200 41 K C 0.244 176.926 176.600 0.136 0.000 1.048 41 K CA 0.315 56.664 56.287 0.102 0.000 0.966 41 K CB 0.150 32.681 32.500 0.052 0.000 0.754 41 K HN 0.198 nan 8.250 nan 0.000 0.466 42 D N 0.808 121.298 120.400 0.151 0.000 2.313 42 D HA 0.130 4.769 4.640 -0.001 0.000 0.239 42 D C 1.173 177.555 176.300 0.136 0.000 1.142 42 D CA 0.129 54.189 54.000 0.100 0.000 0.847 42 D CB 1.663 42.483 40.800 0.033 0.000 1.082 42 D HN 0.239 nan 8.370 nan 0.000 0.480 43 E N 2.313 122.591 120.200 0.129 0.000 2.031 43 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 43 E C 1.931 178.423 176.600 -0.181 0.000 0.994 43 E CA 1.762 58.235 56.400 0.122 0.000 0.800 43 E CB -0.996 28.786 29.700 0.137 0.000 0.752 43 E HN 0.541 nan 8.360 nan 0.000 0.447 44 S N 0.145 115.779 115.700 -0.108 0.000 2.359 44 S HA -0.043 4.426 4.470 -0.001 0.000 0.224 44 S C 2.383 176.868 174.600 -0.191 0.000 1.035 44 S CA 1.127 59.253 58.200 -0.124 0.000 1.018 44 S CB -0.643 62.518 63.200 -0.065 0.000 0.876 44 S HN 0.771 nan 8.310 nan 0.000 0.448 45 G N 1.109 109.792 108.800 -0.196 0.000 2.433 45 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.216 45 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.216 45 G C 1.443 176.164 174.900 -0.297 0.000 1.186 45 G CA 0.925 45.914 45.100 -0.185 0.000 0.779 45 G HN 0.571 nan 8.290 nan 0.000 0.543 46 G N -0.178 108.279 108.800 -0.572 0.000 2.421 46 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.217 46 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.217 46 G C 1.914 176.326 174.900 -0.813 0.000 1.143 46 G CA 0.396 44.999 45.100 -0.828 0.000 0.784 46 G HN 0.271 nan 8.290 nan 0.000 0.541 47 R N 0.469 120.472 120.500 -0.828 0.000 2.075 47 R HA 0.038 4.377 4.340 -0.001 0.000 0.232 47 R C 2.970 179.175 176.300 -0.159 0.000 1.126 47 R CA 1.174 57.069 56.100 -0.341 0.000 0.963 47 R CB -0.542 29.641 30.300 -0.195 0.000 0.858 47 R HN 0.344 nan 8.270 nan 0.000 0.435 48 A N 0.956 123.679 122.820 -0.162 0.000 1.933 48 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 48 A C 2.101 179.646 177.584 -0.066 0.000 1.175 48 A CA 0.993 52.977 52.037 -0.088 0.000 0.628 48 A CB -0.409 18.543 19.000 -0.080 0.000 0.814 48 A HN 0.183 nan 8.150 nan 0.000 0.444 49 L N 0.032 121.202 121.223 -0.089 0.000 2.109 49 L HA -0.094 4.245 4.340 -0.001 0.000 0.207 49 L C 2.343 179.208 176.870 -0.009 0.000 1.086 49 L CA 2.378 57.193 54.840 -0.043 0.000 0.760 49 L CB -0.499 41.533 42.059 -0.046 0.000 0.910 49 L HN 0.636 nan 8.230 nan 0.000 0.437 50 E N -1.184 119.013 120.200 -0.006 0.000 2.150 50 E HA -0.283 4.067 4.350 -0.001 0.000 0.193 50 E C 2.071 178.693 176.600 0.037 0.000 0.985 50 E CA 1.059 57.488 56.400 0.048 0.000 0.814 50 E CB -0.074 29.690 29.700 0.107 0.000 0.752 50 E HN 0.659 nan 8.360 nan 0.000 0.466 51 Q N 0.535 120.344 119.800 0.015 0.000 2.084 51 Q HA -0.221 4.118 4.340 -0.001 0.000 0.202 51 Q C 2.104 178.113 176.000 0.014 0.000 0.978 51 Q CA 1.621 57.433 55.803 0.015 0.000 0.844 51 Q CB -0.013 28.727 28.738 0.003 0.000 0.898 51 Q HN 0.334 nan 8.270 nan 0.000 0.426 52 E N -0.203 120.002 120.200 0.008 0.000 2.077 52 E HA -0.108 4.241 4.350 -0.001 0.000 0.193 52 E C -0.092 176.518 176.600 0.018 0.000 0.989 52 E CA 0.641 57.047 56.400 0.010 0.000 0.800 52 E CB 0.176 29.879 29.700 0.005 0.000 0.746 52 E HN 0.291 nan 8.360 nan 0.000 0.452 53 L N 1.357 122.594 121.223 0.024 0.000 2.313 53 L HA 0.251 4.591 4.340 -0.001 0.000 0.273 53 L C -2.010 174.880 176.870 0.033 0.000 1.028 53 L CA -1.673 53.184 54.840 0.029 0.000 0.871 53 L CB 1.340 43.420 42.059 0.035 0.000 1.242 53 L HN -0.067 nan 8.230 nan 0.000 0.434 54 P HA -0.158 nan 4.420 nan 0.000 0.217 54 P C 1.508 178.823 177.300 0.025 0.000 1.148 54 P CA 0.916 64.035 63.100 0.031 0.000 0.828 54 P CB 0.285 32.001 31.700 0.026 0.000 0.783 55 G N -1.428 107.383 108.800 0.017 0.000 2.990 55 G HA2 0.237 4.197 3.960 -0.001 0.000 0.206 55 G HA3 0.237 4.197 3.960 -0.001 0.000 0.206 55 G C 0.315 175.204 174.900 -0.018 0.000 1.169 55 G CA 0.434 45.531 45.100 -0.005 0.000 0.819 55 G HN 0.480 nan 8.290 nan 0.000 0.517 56 A N -0.950 121.880 122.820 0.017 0.000 2.498 56 A HA 0.779 5.098 4.320 -0.001 0.000 0.298 56 A C -1.429 176.206 177.584 0.084 0.000 1.075 56 A CA -0.485 51.575 52.037 0.038 0.000 0.714 56 A CB 2.366 21.400 19.000 0.057 0.000 1.299 56 A HN 0.313 nan 8.150 nan 0.000 0.407 57 V N 1.483 121.469 119.914 0.120 0.000 2.760 57 V HA 0.506 4.626 4.120 -0.001 0.000 0.309 57 V C -1.506 174.717 176.094 0.215 0.000 1.077 57 V CA -0.390 62.016 62.300 0.176 0.000 0.910 57 V CB 1.876 33.847 31.823 0.247 0.000 1.008 57 V HN 0.857 nan 8.190 nan 0.000 0.424 58 F N 6.300 126.281 119.950 0.052 0.000 2.404 58 F HA 0.694 5.221 4.527 -0.001 0.000 0.354 58 F C -0.364 175.454 175.800 0.030 0.000 1.122 58 F CA -0.983 57.039 58.000 0.036 0.000 1.080 58 F CB 0.871 39.886 39.000 0.027 0.000 1.131 58 F HN 0.316 nan 8.300 nan 0.000 0.471 59 I N 7.916 128.092 120.570 -0.656 0.000 2.411 59 I HA 0.183 4.353 4.170 -0.001 0.000 0.284 59 I C -0.876 174.694 176.117 -0.912 0.000 1.012 59 I CA -1.126 59.789 61.300 -0.642 0.000 1.119 59 I CB 1.562 39.402 38.000 -0.268 0.000 1.261 59 I HN 0.440 nan 8.210 nan 0.000 0.448 60 L N 7.261 127.899 121.223 -0.975 0.000 2.584 60 L HA 0.101 4.441 4.340 -0.001 0.000 0.272 60 L C -0.384 176.339 176.870 -0.244 0.000 1.195 60 L CA 0.930 55.446 54.840 -0.539 0.000 0.920 60 L CB 0.325 42.241 42.059 -0.240 0.000 1.173 60 L HN 0.801 nan 8.230 nan 0.000 0.489 61 C N 5.053 124.276 119.300 -0.129 0.000 3.046 61 C HA 0.393 4.852 4.460 -0.001 0.000 0.388 61 C C -1.283 173.696 174.990 -0.018 0.000 1.041 61 C CA -1.004 57.970 59.018 -0.074 0.000 1.241 61 C CB 1.214 28.901 27.740 -0.088 0.000 1.638 61 C HN 0.875 nan 8.230 nan 0.000 0.539 62 D N 3.143 123.537 120.400 -0.010 0.000 2.392 62 D HA 0.308 4.947 4.640 -0.001 0.000 0.228 62 D C 1.224 177.528 176.300 0.007 0.000 1.074 62 D CA -0.248 53.757 54.000 0.007 0.000 0.838 62 D CB 1.756 42.560 40.800 0.007 0.000 1.067 62 D HN 0.695 nan 8.370 nan 0.000 0.511 63 V N 2.075 121.999 119.914 0.017 0.000 3.026 63 V HA -0.120 3.999 4.120 -0.001 0.000 0.265 63 V C 1.739 177.851 176.094 0.029 0.000 1.121 63 V CA 1.940 64.252 62.300 0.020 0.000 1.142 63 V CB -1.543 30.297 31.823 0.029 0.000 0.730 63 V HN 0.677 nan 8.190 nan 0.000 0.503 64 T N -3.334 111.238 114.554 0.029 0.000 3.088 64 T HA 0.074 4.424 4.350 -0.001 0.000 0.259 64 T C 0.856 175.571 174.700 0.025 0.000 1.122 64 T CA 0.204 62.324 62.100 0.033 0.000 1.095 64 T CB -0.187 68.699 68.868 0.030 0.000 0.930 64 T HN 0.501 nan 8.240 nan 0.000 0.508 65 Q N 1.490 121.300 119.800 0.016 0.000 2.372 65 Q HA 0.356 4.695 4.340 -0.001 0.000 0.259 65 Q C 0.762 176.766 176.000 0.007 0.000 0.993 65 Q CA -0.192 55.617 55.803 0.010 0.000 0.854 65 Q CB 1.865 30.604 28.738 0.002 0.000 1.231 65 Q HN 0.597 nan 8.270 nan 0.000 0.462 66 E N 2.451 122.658 120.200 0.011 0.000 2.110 66 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 66 E C 0.070 176.668 176.600 -0.004 0.000 0.988 66 E CA 1.355 57.760 56.400 0.008 0.000 0.804 66 E CB 0.520 30.229 29.700 0.016 0.000 0.745 66 E HN 0.494 nan 8.360 nan 0.000 0.458 67 D N 0.613 121.010 120.400 -0.006 0.000 2.144 67 D HA -0.148 4.492 4.640 -0.001 0.000 0.199 67 D C 1.436 177.723 176.300 -0.023 0.000 0.984 67 D CA 1.129 55.121 54.000 -0.014 0.000 0.834 67 D CB -0.346 40.447 40.800 -0.012 0.000 0.955 67 D HN 0.214 nan 8.370 nan 0.000 0.465 68 D N -0.394 119.993 120.400 -0.023 0.000 2.104 68 D HA -0.111 4.528 4.640 -0.001 0.000 0.194 68 D C 2.174 178.450 176.300 -0.039 0.000 0.994 68 D CA 0.615 54.595 54.000 -0.034 0.000 0.830 68 D CB -0.161 40.622 40.800 -0.028 0.000 0.959 68 D HN 0.047 nan 8.370 nan 0.000 0.452 69 V N 0.362 120.259 119.914 -0.028 0.000 2.407 69 V HA -0.212 3.907 4.120 -0.001 0.000 0.248 69 V C 2.305 178.376 176.094 -0.038 0.000 1.055 69 V CA 1.419 63.700 62.300 -0.032 0.000 1.049 69 V CB -0.382 31.428 31.823 -0.022 0.000 0.662 69 V HN 0.143 nan 8.190 nan 0.000 0.455 70 K N -0.100 120.281 120.400 -0.031 0.000 2.026 70 K HA -0.168 4.152 4.320 -0.001 0.000 0.208 70 K C 2.294 178.868 176.600 -0.043 0.000 1.048 70 K CA 1.959 58.229 56.287 -0.029 0.000 0.929 70 K CB -0.332 32.157 32.500 -0.019 0.000 0.713 70 K HN 0.488 nan 8.250 nan 0.000 0.439 71 T N 1.762 116.287 114.554 -0.048 0.000 2.746 71 T HA -0.151 4.198 4.350 -0.001 0.000 0.267 71 T C 1.656 176.308 174.700 -0.081 0.000 1.039 71 T CA 1.177 63.240 62.100 -0.062 0.000 1.142 71 T CB -0.204 68.629 68.868 -0.059 0.000 0.866 71 T HN 0.141 nan 8.240 nan 0.000 0.444 72 L N 1.503 122.678 121.223 -0.079 0.000 1.990 72 L HA -0.099 4.241 4.340 -0.001 0.000 0.213 72 L C 2.405 179.215 176.870 -0.101 0.000 1.072 72 L CA 1.718 56.505 54.840 -0.089 0.000 0.755 72 L CB -0.816 41.197 42.059 -0.075 0.000 0.889 72 L HN 0.081 nan 8.230 nan 0.000 0.432 73 V N -0.270 119.581 119.914 -0.105 0.000 2.295 73 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 73 V C 2.846 178.808 176.094 -0.221 0.000 1.049 73 V CA 1.824 64.028 62.300 -0.162 0.000 1.024 73 V CB -1.060 30.686 31.823 -0.128 0.000 0.648 73 V HN 0.780 nan 8.190 nan 0.000 0.447 74 S N 0.024 115.633 115.700 -0.152 0.000 2.382 74 S HA -0.251 4.218 4.470 -0.001 0.000 0.228 74 S C 1.954 176.462 174.600 -0.152 0.000 1.027 74 S CA 1.819 59.934 58.200 -0.141 0.000 0.991 74 S CB -0.331 62.822 63.200 -0.078 0.000 0.823 74 S HN 0.552 nan 8.310 nan 0.000 0.469 75 E N 1.310 121.425 120.200 -0.141 0.000 2.072 75 E HA -0.021 4.329 4.350 -0.001 0.000 0.190 75 E C 2.102 178.588 176.600 -0.191 0.000 0.982 75 E CA 1.774 58.082 56.400 -0.154 0.000 0.803 75 E CB -1.059 28.563 29.700 -0.131 0.000 0.755 75 E HN 0.630 nan 8.360 nan 0.000 0.453 76 T N 1.387 115.853 114.554 -0.147 0.000 2.652 76 T HA -0.140 4.209 4.350 -0.001 0.000 0.267 76 T C 1.724 176.346 174.700 -0.128 0.000 1.039 76 T CA 1.449 63.503 62.100 -0.078 0.000 1.153 76 T CB -0.177 68.668 68.868 -0.037 0.000 0.863 76 T HN 0.105 nan 8.240 nan 0.000 0.428 77 I N 1.933 122.374 120.570 -0.215 0.000 2.286 77 I HA -0.118 4.051 4.170 -0.001 0.000 0.248 77 I C 2.637 178.661 176.117 -0.154 0.000 1.115 77 I CA 1.334 62.510 61.300 -0.208 0.000 1.392 77 I CB -1.175 36.618 38.000 -0.344 0.000 1.065 77 I HN 0.377 nan 8.210 nan 0.000 0.418 78 R N 1.327 121.720 120.500 -0.177 0.000 2.075 78 R HA -0.116 4.224 4.340 -0.001 0.000 0.232 78 R C 2.274 178.428 176.300 -0.244 0.000 1.126 78 R CA 1.324 57.325 56.100 -0.165 0.000 0.963 78 R CB -0.379 29.837 30.300 -0.139 0.000 0.858 78 R HN 0.233 nan 8.270 nan 0.000 0.435 79 R N -0.865 119.382 120.500 -0.421 0.000 2.090 79 R HA 0.008 4.348 4.340 -0.001 0.000 0.228 79 R C 0.977 176.790 176.300 -0.812 0.000 1.110 79 R CA 1.342 56.991 56.100 -0.752 0.000 0.973 79 R CB 0.050 29.577 30.300 -1.288 0.000 0.869 79 R HN 0.300 nan 8.270 nan 0.000 0.440 80 F N -2.034 117.883 119.950 -0.054 0.000 2.746 80 F HA 0.375 4.901 4.527 -0.001 0.000 0.320 80 F C 1.336 177.109 175.800 -0.045 0.000 1.097 80 F CA 0.102 58.074 58.000 -0.047 0.000 1.195 80 F CB 0.743 39.712 39.000 -0.052 0.000 1.056 80 F HN 0.146 nan 8.300 nan 0.000 0.562 81 G N 1.625 110.458 108.800 0.054 0.000 2.184 81 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.264 81 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.264 81 G C 0.358 175.291 174.900 0.054 0.000 0.975 81 G CA 0.419 45.542 45.100 0.038 0.000 0.642 81 G HN 0.607 nan 8.290 nan 0.000 0.536 82 R N -2.129 118.406 120.500 0.058 0.000 2.728 82 R HA 0.767 5.106 4.340 -0.001 0.000 0.274 82 R C -2.123 174.192 176.300 0.025 0.000 1.032 82 R CA -1.173 54.959 56.100 0.053 0.000 0.866 82 R CB 0.997 31.322 30.300 0.042 0.000 1.263 82 R HN 0.796 nan 8.270 nan 0.000 0.475 83 L N 1.456 122.697 121.223 0.031 0.000 2.476 83 L HA 0.461 4.800 4.340 -0.001 0.000 0.269 83 L C -0.950 175.937 176.870 0.028 0.000 0.965 83 L CA -0.072 54.772 54.840 0.008 0.000 0.845 83 L CB 2.240 44.289 42.059 -0.018 0.000 1.259 83 L HN 0.858 nan 8.230 nan 0.000 0.403 84 D N 2.444 122.845 120.400 0.003 0.000 2.431 84 D HA 0.164 4.803 4.640 -0.001 0.000 0.227 84 D C -0.252 176.104 176.300 0.094 0.000 1.030 84 D CA 0.480 54.499 54.000 0.032 0.000 0.897 84 D CB 1.002 41.769 40.800 -0.055 0.000 1.058 84 D HN 0.402 nan 8.370 nan 0.000 0.500 85 C N 1.229 120.558 119.300 0.047 0.000 2.891 85 C HA 0.494 4.953 4.460 -0.001 0.000 0.342 85 C C -1.302 173.649 174.990 -0.065 0.000 1.126 85 C CA -0.453 58.572 59.018 0.011 0.000 1.322 85 C CB 0.961 28.699 27.740 -0.003 0.000 1.763 85 C HN -0.092 nan 8.230 nan 0.000 0.491 86 V N 6.183 126.071 119.914 -0.044 0.000 2.409 86 V HA 0.467 4.586 4.120 -0.001 0.000 0.291 86 V C -0.226 175.843 176.094 -0.041 0.000 1.020 86 V CA -0.404 61.867 62.300 -0.049 0.000 0.848 86 V CB 1.659 33.468 31.823 -0.024 0.000 0.990 86 V HN 0.697 nan 8.190 nan 0.000 0.430 87 V N 5.199 125.081 119.914 -0.053 0.000 2.318 87 V HA 0.337 4.457 4.120 -0.001 0.000 0.271 87 V C 0.314 176.418 176.094 0.016 0.000 1.030 87 V CA -0.733 61.565 62.300 -0.004 0.000 0.844 87 V CB 1.078 32.908 31.823 0.012 0.000 1.015 87 V HN 0.808 nan 8.190 nan 0.000 0.460 88 N N 4.279 122.995 118.700 0.027 0.000 2.663 88 N HA 0.071 4.810 4.740 -0.001 0.000 0.250 88 N C 0.736 176.277 175.510 0.052 0.000 1.129 88 N CA 0.107 53.179 53.050 0.036 0.000 0.995 88 N CB 0.644 39.151 38.487 0.033 0.000 1.324 88 N HN 0.760 nan 8.380 nan 0.000 0.512 89 N N 0.974 119.710 118.700 0.060 0.000 2.250 89 N HA 0.055 4.795 4.740 -0.001 0.000 0.190 89 N C 0.178 175.737 175.510 0.083 0.000 1.116 89 N CA -0.312 52.783 53.050 0.076 0.000 0.881 89 N CB 0.420 38.958 38.487 0.084 0.000 1.006 89 N HN 0.371 nan 8.380 nan 0.000 0.491 90 A N -0.091 122.774 122.820 0.075 0.000 2.531 90 A HA 0.529 4.849 4.320 -0.001 0.000 0.236 90 A C 0.699 178.341 177.584 0.097 0.000 1.062 90 A CA 0.733 52.820 52.037 0.083 0.000 0.760 90 A CB -0.454 18.587 19.000 0.069 0.000 0.995 90 A HN 0.497 nan 8.150 nan 0.000 0.501 91 G N -0.106 108.768 108.800 0.123 0.000 2.368 91 G HA2 0.484 4.444 3.960 -0.001 0.000 0.303 91 G HA3 0.484 4.444 3.960 -0.001 0.000 0.303 91 G C -1.580 173.463 174.900 0.238 0.000 1.590 91 G CA -0.532 44.665 45.100 0.163 0.000 0.938 91 G HN 1.486 nan 8.290 nan 0.000 0.675 92 H N 0.236 119.392 119.070 0.143 0.000 2.667 92 H HA 0.656 5.211 4.556 -0.001 0.000 0.353 92 H C -1.185 174.232 175.328 0.149 0.000 1.072 92 H CA -0.730 55.388 56.048 0.116 0.000 1.214 92 H CB 1.620 31.424 29.762 0.071 0.000 1.600 92 H HN 0.570 nan 8.280 nan 0.000 0.527 93 H N 6.521 125.260 119.070 -0.552 0.000 2.594 93 H HA 0.308 4.864 4.556 -0.001 0.000 0.304 93 H C -2.461 172.273 175.328 -0.990 0.000 1.068 93 H CA -2.193 53.344 56.048 -0.850 0.000 1.308 93 H CB 0.881 30.119 29.762 -0.873 0.000 1.409 93 H HN 0.549 nan 8.280 nan 0.000 0.460 94 P HA 0.171 nan 4.420 nan 0.000 0.274 94 P C -2.571 174.686 177.300 -0.071 0.000 1.256 94 P CA -1.328 61.608 63.100 -0.273 0.000 0.795 94 P CB -0.060 31.562 31.700 -0.130 0.000 1.038 95 P HA 0.207 nan 4.420 nan 0.000 0.273 95 P C -2.362 174.898 177.300 -0.068 0.000 1.250 95 P CA -1.573 61.472 63.100 -0.092 0.000 0.793 95 P CB -1.370 30.290 31.700 -0.066 0.000 1.011 96 P HA 0.142 nan 4.420 nan 0.000 0.267 96 P C -0.799 176.474 177.300 -0.045 0.000 1.205 96 P CA 0.394 63.456 63.100 -0.063 0.000 0.765 96 P CB 0.492 32.140 31.700 -0.087 0.000 0.828 97 Q N 1.998 121.777 119.800 -0.036 0.000 2.263 97 Q HA 0.317 4.656 4.340 -0.001 0.000 0.266 97 Q C -0.510 175.473 176.000 -0.028 0.000 1.002 97 Q CA -0.667 55.117 55.803 -0.032 0.000 0.790 97 Q CB 2.069 30.782 28.738 -0.040 0.000 1.272 97 Q HN 0.315 nan 8.270 nan 0.000 0.435 98 R N 3.189 123.678 120.500 -0.020 0.000 2.694 98 R HA 0.067 4.407 4.340 -0.001 0.000 0.268 98 R C -1.674 174.618 176.300 -0.013 0.000 1.061 98 R CA -1.187 54.905 56.100 -0.013 0.000 1.133 98 R CB 0.333 30.628 30.300 -0.007 0.000 1.020 98 R HN 0.450 nan 8.270 nan 0.000 0.475 99 P HA -0.183 nan 4.420 nan 0.000 0.216 99 P C 0.089 177.392 177.300 0.006 0.000 1.150 99 P CA 1.377 64.474 63.100 -0.004 0.000 0.837 99 P CB 0.152 31.855 31.700 0.006 0.000 0.786 100 E N 0.430 120.634 120.200 0.007 0.000 2.265 100 E HA -0.199 4.151 4.350 -0.001 0.000 0.196 100 E C 1.510 178.115 176.600 0.008 0.000 0.996 100 E CA 1.024 57.430 56.400 0.010 0.000 0.832 100 E CB -0.661 29.043 29.700 0.007 0.000 0.756 100 E HN 0.571 nan 8.360 nan 0.000 0.491 101 E N 1.483 121.685 120.200 0.002 0.000 2.501 101 E HA 0.017 4.367 4.350 -0.001 0.000 0.201 101 E C 0.213 176.813 176.600 0.000 0.000 1.016 101 E CA -0.007 56.394 56.400 0.001 0.000 0.920 101 E CB 0.215 29.913 29.700 -0.003 0.000 1.023 101 E HN 0.112 nan 8.360 nan 0.000 0.474 102 T N 0.282 114.835 114.554 -0.001 0.000 2.882 102 T HA 0.391 4.741 4.350 -0.001 0.000 0.287 102 T C 0.354 175.073 174.700 0.032 0.000 1.014 102 T CA -0.336 61.764 62.100 0.000 0.000 1.049 102 T CB 1.633 70.485 68.868 -0.026 0.000 1.001 102 T HN 0.171 nan 8.240 nan 0.000 0.525 103 S N 0.245 115.975 115.700 0.050 0.000 2.599 103 S HA 0.704 5.174 4.470 -0.001 0.000 0.294 103 S C 1.374 176.048 174.600 0.123 0.000 1.094 103 S CA -0.565 57.677 58.200 0.070 0.000 0.931 103 S CB 1.422 64.652 63.200 0.050 0.000 1.093 103 S HN 1.096 nan 8.310 nan 0.000 0.488 104 A N 1.122 124.008 122.820 0.110 0.000 1.883 104 A HA -0.123 4.197 4.320 -0.001 0.000 0.217 104 A C 2.165 179.815 177.584 0.110 0.000 1.186 104 A CA 2.160 54.265 52.037 0.114 0.000 0.624 104 A CB -1.322 17.706 19.000 0.045 0.000 0.822 104 A HN 0.853 nan 8.150 nan 0.000 0.444 105 Q N -0.110 119.735 119.800 0.074 0.000 2.084 105 Q HA -0.055 4.284 4.340 -0.001 0.000 0.202 105 Q C 1.982 178.034 176.000 0.086 0.000 0.978 105 Q CA 2.151 57.992 55.803 0.062 0.000 0.844 105 Q CB -1.096 27.666 28.738 0.041 0.000 0.898 105 Q HN 0.526 nan 8.270 nan 0.000 0.426 106 G N -0.570 108.287 108.800 0.094 0.000 2.446 106 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.217 106 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.217 106 G C 1.434 176.424 174.900 0.150 0.000 1.168 106 G CA 0.669 45.826 45.100 0.095 0.000 0.771 106 G HN 0.474 nan 8.290 nan 0.000 0.551 107 F N 1.186 121.144 119.950 0.013 0.000 2.102 107 F HA -0.089 4.438 4.527 -0.001 0.000 0.298 107 F C 3.137 178.940 175.800 0.004 0.000 1.105 107 F CA 1.125 59.129 58.000 0.007 0.000 1.239 107 F CB 0.086 39.086 39.000 -0.000 0.000 0.991 107 F HN 0.028 nan 8.300 nan 0.000 0.474 108 R N 0.117 120.741 120.500 0.207 0.000 2.083 108 R HA -0.232 4.107 4.340 -0.001 0.000 0.237 108 R C 2.106 178.462 176.300 0.092 0.000 1.137 108 R CA 2.019 58.168 56.100 0.081 0.000 0.951 108 R CB -0.733 29.584 30.300 0.028 0.000 0.851 108 R HN 0.459 nan 8.270 nan 0.000 0.434 109 Q N 0.367 120.225 119.800 0.097 0.000 2.077 109 Q HA -0.198 4.142 4.340 -0.001 0.000 0.206 109 Q C 2.149 178.208 176.000 0.099 0.000 0.989 109 Q CA 1.418 57.269 55.803 0.080 0.000 0.853 109 Q CB -0.208 28.571 28.738 0.069 0.000 0.907 109 Q HN 0.171 nan 8.270 nan 0.000 0.418 110 L N 0.272 121.575 121.223 0.133 0.000 2.093 110 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 110 L C 1.896 178.842 176.870 0.127 0.000 1.085 110 L CA 1.392 56.312 54.840 0.134 0.000 0.755 110 L CB -0.227 41.898 42.059 0.109 0.000 0.904 110 L HN 0.203 nan 8.230 nan 0.000 0.435 111 L N -0.986 120.328 121.223 0.153 0.000 2.083 111 L HA -0.177 4.162 4.340 -0.001 0.000 0.209 111 L C 2.558 179.465 176.870 0.061 0.000 1.083 111 L CA 0.882 55.781 54.840 0.098 0.000 0.752 111 L CB -0.651 41.447 42.059 0.065 0.000 0.899 111 L HN 0.248 nan 8.230 nan 0.000 0.433 112 E N 0.278 120.514 120.200 0.060 0.000 2.051 112 E HA -0.189 4.160 4.350 -0.001 0.000 0.192 112 E C 2.345 178.981 176.600 0.061 0.000 0.991 112 E CA 1.305 57.736 56.400 0.051 0.000 0.799 112 E CB -0.357 29.370 29.700 0.045 0.000 0.748 112 E HN 0.474 nan 8.360 nan 0.000 0.449 113 L N 0.885 122.151 121.223 0.071 0.000 2.056 113 L HA -0.169 4.171 4.340 -0.001 0.000 0.207 113 L C 1.783 178.703 176.870 0.083 0.000 1.078 113 L CA 1.116 56.004 54.840 0.079 0.000 0.749 113 L CB -0.286 41.834 42.059 0.103 0.000 0.901 113 L HN 0.045 nan 8.230 nan 0.000 0.433 114 N N -1.470 117.275 118.700 0.076 0.000 2.368 114 N HA 0.037 4.777 4.740 -0.001 0.000 0.178 114 N C 1.330 176.862 175.510 0.036 0.000 1.076 114 N CA 0.393 53.474 53.050 0.053 0.000 0.889 114 N CB 0.637 39.133 38.487 0.014 0.000 1.040 114 N HN 0.118 nan 8.380 nan 0.000 0.463 115 L N -0.467 120.782 121.223 0.044 0.000 2.588 115 L HA 0.382 4.722 4.340 -0.001 0.000 0.194 115 L C 1.394 178.311 176.870 0.078 0.000 1.070 115 L CA 0.827 55.692 54.840 0.043 0.000 0.852 115 L CB -0.378 41.693 42.059 0.019 0.000 1.199 115 L HN -0.090 nan 8.230 nan 0.000 0.486 116 L N -0.120 121.146 121.223 0.073 0.000 2.217 116 L HA 0.063 4.402 4.340 -0.001 0.000 0.211 116 L C 2.359 179.329 176.870 0.167 0.000 1.107 116 L CA 1.022 55.933 54.840 0.117 0.000 0.783 116 L CB -0.977 41.115 42.059 0.056 0.000 0.919 116 L HN 0.453 nan 8.230 nan 0.000 0.442 117 G N -0.598 108.264 108.800 0.105 0.000 2.421 117 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.216 117 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.216 117 G C 1.586 176.530 174.900 0.073 0.000 1.171 117 G CA 1.274 46.422 45.100 0.080 0.000 0.775 117 G HN 0.241 nan 8.290 nan 0.000 0.543 118 T N -0.026 114.577 114.554 0.082 0.000 2.720 118 T HA -0.208 4.141 4.350 -0.001 0.000 0.268 118 T C 1.957 176.700 174.700 0.072 0.000 1.037 118 T CA 1.524 63.665 62.100 0.068 0.000 1.144 118 T CB -0.345 68.564 68.868 0.069 0.000 0.864 118 T HN 0.418 nan 8.240 nan 0.000 0.444 119 Y N 1.775 122.078 120.300 0.005 0.000 2.145 119 Y HA -0.171 4.378 4.550 -0.001 0.000 0.286 119 Y C 2.563 178.464 175.900 0.002 0.000 1.145 119 Y CA 1.651 59.752 58.100 0.002 0.000 1.148 119 Y CB -0.813 37.646 38.460 -0.001 0.000 0.981 119 Y HN 0.081 nan 8.280 nan 0.000 0.507 120 T N 1.306 115.793 114.554 -0.112 0.000 2.701 120 T HA -0.163 4.187 4.350 -0.001 0.000 0.263 120 T C 1.780 176.387 174.700 -0.155 0.000 1.040 120 T CA 1.508 63.505 62.100 -0.172 0.000 1.147 120 T CB -0.684 68.200 68.868 0.025 0.000 0.865 120 T HN 0.332 nan 8.240 nan 0.000 0.426 121 L N 1.182 122.359 121.223 -0.077 0.000 2.046 121 L HA -0.088 4.252 4.340 -0.001 0.000 0.208 121 L C 2.449 179.271 176.870 -0.080 0.000 1.077 121 L CA 1.939 56.743 54.840 -0.061 0.000 0.747 121 L CB -1.317 40.724 42.059 -0.030 0.000 0.896 121 L HN 0.204 nan 8.230 nan 0.000 0.432 122 T N -0.444 114.051 114.554 -0.098 0.000 2.708 122 T HA -0.254 4.095 4.350 -0.001 0.000 0.266 122 T C 1.847 176.468 174.700 -0.132 0.000 1.037 122 T CA 1.811 63.856 62.100 -0.091 0.000 1.146 122 T CB -0.238 68.586 68.868 -0.073 0.000 0.865 122 T HN 0.352 nan 8.240 nan 0.000 0.435 123 K N 0.830 121.082 120.400 -0.247 0.000 2.020 123 K HA -0.079 4.241 4.320 -0.001 0.000 0.212 123 K C 2.169 178.684 176.600 -0.141 0.000 1.050 123 K CA 1.393 57.524 56.287 -0.259 0.000 0.929 123 K CB -0.396 31.829 32.500 -0.457 0.000 0.714 123 K HN 0.271 nan 8.250 nan 0.000 0.443 124 L N 0.027 121.186 121.223 -0.107 0.000 2.141 124 L HA -0.086 4.253 4.340 -0.001 0.000 0.209 124 L C 2.523 179.436 176.870 0.072 0.000 1.094 124 L CA 1.023 55.851 54.840 -0.020 0.000 0.763 124 L CB -0.413 41.634 42.059 -0.019 0.000 0.908 124 L HN 0.322 nan 8.230 nan 0.000 0.437 125 A N -0.284 122.561 122.820 0.042 0.000 2.016 125 A HA -0.050 4.269 4.320 -0.001 0.000 0.217 125 A C 2.248 179.905 177.584 0.121 0.000 1.162 125 A CA 0.751 52.853 52.037 0.108 0.000 0.662 125 A CB -0.426 18.590 19.000 0.027 0.000 0.812 125 A HN 0.319 nan 8.150 nan 0.000 0.450 126 L N -0.397 120.832 121.223 0.010 0.000 2.042 126 L HA -0.127 4.213 4.340 -0.001 0.000 0.210 126 L C -0.550 176.261 176.870 -0.099 0.000 1.076 126 L CA 1.424 56.235 54.840 -0.050 0.000 0.749 126 L CB -1.138 40.859 42.059 -0.103 0.000 0.893 126 L HN 0.238 nan 8.230 nan 0.000 0.432 127 P HA -0.202 nan 4.420 nan 0.000 0.216 127 P C 0.955 178.045 177.300 -0.350 0.000 1.150 127 P CA 1.615 64.523 63.100 -0.319 0.000 0.843 127 P CB -0.036 31.379 31.700 -0.476 0.000 0.787 128 Y N -1.405 118.863 120.300 -0.053 0.000 2.286 128 Y HA -0.007 4.542 4.550 -0.001 0.000 0.293 128 Y C 2.304 178.189 175.900 -0.025 0.000 1.124 128 Y CA 0.563 58.643 58.100 -0.033 0.000 1.178 128 Y CB -1.143 37.301 38.460 -0.027 0.000 1.010 128 Y HN -0.186 nan 8.280 nan 0.000 0.536 129 L N -0.273 121.021 121.223 0.118 0.000 2.083 129 L HA -0.232 4.108 4.340 -0.001 0.000 0.209 129 L C 2.446 179.338 176.870 0.036 0.000 1.083 129 L CA 1.330 56.209 54.840 0.065 0.000 0.752 129 L CB -0.458 41.627 42.059 0.043 0.000 0.899 129 L HN 0.165 nan 8.230 nan 0.000 0.433 130 R N 0.271 120.766 120.500 -0.009 0.000 2.083 130 R HA -0.181 4.158 4.340 -0.001 0.000 0.237 130 R C 2.337 178.651 176.300 0.024 0.000 1.137 130 R CA 1.533 57.633 56.100 -0.000 0.000 0.951 130 R CB -0.234 30.012 30.300 -0.090 0.000 0.851 130 R HN 0.332 nan 8.270 nan 0.000 0.434 131 K N 0.202 120.603 120.400 0.001 0.000 2.063 131 K HA -0.107 4.213 4.320 -0.001 0.000 0.208 131 K C 2.069 178.690 176.600 0.036 0.000 1.048 131 K CA 1.837 58.133 56.287 0.014 0.000 0.928 131 K CB -0.078 32.426 32.500 0.006 0.000 0.713 131 K HN 0.208 nan 8.250 nan 0.000 0.442 132 S N 0.485 116.213 115.700 0.047 0.000 2.593 132 S HA -0.015 4.455 4.470 -0.001 0.000 0.217 132 S C 0.136 174.763 174.600 0.046 0.000 0.966 132 S CA -0.223 58.003 58.200 0.042 0.000 0.914 132 S CB 0.044 63.270 63.200 0.044 0.000 0.776 132 S HN 0.169 nan 8.310 nan 0.000 0.523 133 Q N 0.623 120.456 119.800 0.055 0.000 2.439 133 Q HA -0.133 4.206 4.340 -0.001 0.000 0.325 133 Q C 0.568 176.611 176.000 0.072 0.000 1.372 133 Q CA 0.846 56.688 55.803 0.065 0.000 0.909 133 Q CB -2.482 26.293 28.738 0.061 0.000 1.167 133 Q HN 0.744 nan 8.270 nan 0.000 0.418 134 G N 1.104 109.947 108.800 0.071 0.000 2.508 134 G HA2 0.478 4.437 3.960 -0.001 0.000 0.278 134 G HA3 0.478 4.437 3.960 -0.001 0.000 0.278 134 G C 0.210 175.157 174.900 0.078 0.000 1.389 134 G CA 0.114 45.266 45.100 0.086 0.000 1.050 134 G HN 0.524 nan 8.290 nan 0.000 0.522 135 N N -3.321 115.426 118.700 0.077 0.000 2.610 135 N HA 0.526 5.265 4.740 -0.001 0.000 0.264 135 N C -1.623 173.907 175.510 0.033 0.000 1.348 135 N CA -0.841 52.240 53.050 0.050 0.000 0.819 135 N CB 2.322 40.834 38.487 0.043 0.000 1.521 135 N HN 0.380 nan 8.380 nan 0.000 0.497 136 V N 0.929 120.856 119.914 0.021 0.000 2.495 136 V HA 0.513 4.632 4.120 -0.001 0.000 0.298 136 V C -0.538 175.567 176.094 0.018 0.000 1.031 136 V CA -0.578 61.731 62.300 0.015 0.000 0.871 136 V CB 1.096 32.926 31.823 0.012 0.000 0.988 136 V HN 0.650 nan 8.190 nan 0.000 0.432 137 I N 4.859 125.444 120.570 0.024 0.000 2.411 137 I HA 0.428 4.597 4.170 -0.001 0.000 0.284 137 I C -0.495 175.647 176.117 0.042 0.000 1.012 137 I CA -0.414 60.909 61.300 0.039 0.000 1.119 137 I CB 1.514 39.552 38.000 0.065 0.000 1.261 137 I HN 0.523 nan 8.210 nan 0.000 0.448 138 N N 6.978 125.702 118.700 0.040 0.000 2.438 138 N HA 0.409 5.149 4.740 -0.001 0.000 0.282 138 N C -0.573 174.966 175.510 0.050 0.000 1.037 138 N CA -0.523 52.552 53.050 0.042 0.000 0.942 138 N CB 2.229 40.736 38.487 0.034 0.000 1.136 138 N HN 0.354 nan 8.380 nan 0.000 0.481 139 I N 1.272 121.876 120.570 0.057 0.000 2.281 139 I HA 0.141 4.311 4.170 -0.001 0.000 0.293 139 I C 1.284 177.434 176.117 0.056 0.000 1.085 139 I CA 0.092 61.432 61.300 0.067 0.000 1.257 139 I CB -0.197 37.853 38.000 0.083 0.000 1.430 139 I HN 0.389 nan 8.210 nan 0.000 0.489 140 S N 4.509 120.236 115.700 0.046 0.000 2.389 140 S HA 0.584 5.054 4.470 -0.001 0.000 0.230 140 S C 0.208 174.836 174.600 0.047 0.000 1.197 140 S CA -0.186 58.027 58.200 0.020 0.000 1.092 140 S CB 1.009 64.215 63.200 0.010 0.000 1.050 140 S HN 0.674 nan 8.310 nan 0.000 0.466 141 S N -0.796 114.927 115.700 0.038 0.000 2.537 141 S HA 0.352 4.822 4.470 -0.001 0.000 0.271 141 S C 0.104 174.750 174.600 0.078 0.000 1.148 141 S CA -0.518 57.740 58.200 0.097 0.000 0.868 141 S CB 1.001 64.308 63.200 0.179 0.000 1.115 141 S HN 0.625 nan 8.310 nan 0.000 0.461 142 L N 5.245 126.525 121.223 0.095 0.000 2.089 142 L HA -0.076 4.263 4.340 -0.001 0.000 0.213 142 L C 2.349 179.266 176.870 0.079 0.000 1.079 142 L CA 3.015 57.902 54.840 0.079 0.000 0.758 142 L CB -0.715 41.394 42.059 0.084 0.000 0.891 142 L HN 0.895 nan 8.230 nan 0.000 0.433 143 V N -2.893 117.089 119.914 0.112 0.000 2.913 143 V HA 0.015 4.135 4.120 -0.001 0.000 0.260 143 V C 2.365 178.494 176.094 0.058 0.000 1.098 143 V CA 1.339 63.705 62.300 0.110 0.000 1.121 143 V CB -1.899 30.035 31.823 0.187 0.000 0.714 143 V HN 0.426 nan 8.190 nan 0.000 0.487 144 G N 0.222 109.036 108.800 0.022 0.000 2.442 144 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.219 144 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.219 144 G C 1.634 176.538 174.900 0.008 0.000 1.141 144 G CA 1.260 46.353 45.100 -0.012 0.000 0.763 144 G HN 0.885 nan 8.290 nan 0.000 0.554 145 A N 0.579 123.412 122.820 0.021 0.000 1.911 145 A HA 0.309 4.628 4.320 -0.001 0.000 0.212 145 A C 2.263 179.862 177.584 0.025 0.000 1.189 145 A CA 1.235 53.284 52.037 0.021 0.000 0.639 145 A CB -0.125 18.889 19.000 0.023 0.000 0.839 145 A HN 0.701 nan 8.150 nan 0.000 0.449 146 I N -4.725 115.866 120.570 0.034 0.000 4.139 146 I HA 0.547 4.716 4.170 -0.001 0.000 0.335 146 I C 0.864 177.005 176.117 0.041 0.000 1.327 146 I CA 0.193 61.514 61.300 0.035 0.000 1.112 146 I CB 0.079 38.102 38.000 0.038 0.000 1.058 146 I HN 0.421 nan 8.210 nan 0.000 0.396 147 G N 1.727 110.555 108.800 0.046 0.000 2.746 147 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.685 147 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.685 147 G C -1.006 173.934 174.900 0.067 0.000 1.350 147 G CA -0.118 45.012 45.100 0.050 0.000 0.837 147 G HN 0.714 nan 8.290 nan 0.000 0.564 148 Q N -0.841 119.001 119.800 0.069 0.000 2.391 148 Q HA 0.656 4.996 4.340 -0.001 0.000 0.279 148 Q C -0.024 176.008 176.000 0.054 0.000 1.028 148 Q CA -0.282 55.567 55.803 0.077 0.000 0.836 148 Q CB 1.874 30.686 28.738 0.122 0.000 1.414 148 Q HN 2.082 nan 8.270 nan 0.000 0.397 149 A N 2.171 125.016 122.820 0.042 0.000 2.371 149 A HA 0.261 4.580 4.320 -0.001 0.000 0.257 149 A C -0.188 177.406 177.584 0.017 0.000 1.089 149 A CA 0.316 52.368 52.037 0.025 0.000 0.794 149 A CB 0.350 19.361 19.000 0.019 0.000 1.029 149 A HN 0.937 nan 8.150 nan 0.000 0.488 150 Q N -1.268 118.535 119.800 0.005 0.000 2.453 150 Q HA -0.248 4.091 4.340 -0.001 0.000 0.294 150 Q C 0.245 176.243 176.000 -0.003 0.000 1.295 150 Q CA 0.811 56.610 55.803 -0.007 0.000 0.853 150 Q CB -2.002 26.726 28.738 -0.017 0.000 1.193 150 Q HN 1.593 nan 8.270 nan 0.000 0.461 151 A N -0.925 121.894 122.820 -0.003 0.000 3.019 151 A HA 0.392 4.711 4.320 -0.001 0.000 0.202 151 A C 0.760 178.312 177.584 -0.055 0.000 0.924 151 A CA -0.040 51.990 52.037 -0.013 0.000 1.156 151 A CB 0.438 19.481 19.000 0.072 0.000 1.265 151 A HN 0.128 nan 8.150 nan 0.000 0.526 152 V N 0.864 120.721 119.914 -0.095 0.000 2.255 152 V HA -0.159 3.960 4.120 -0.001 0.000 0.247 152 V C -0.115 175.804 176.094 -0.293 0.000 1.051 152 V CA 3.013 65.236 62.300 -0.128 0.000 1.018 152 V CB -0.921 30.849 31.823 -0.088 0.000 0.641 152 V HN 0.485 nan 8.190 nan 0.000 0.445 153 P HA -0.192 nan 4.420 nan 0.000 0.215 153 P C 1.573 178.612 177.300 -0.435 0.000 1.157 153 P CA 1.524 64.022 63.100 -1.002 0.000 0.868 153 P CB -0.162 30.983 31.700 -0.926 0.000 0.788 154 Y N 0.402 120.470 120.300 -0.387 0.000 2.145 154 Y HA -0.213 4.337 4.550 -0.001 0.000 0.286 154 Y C 2.112 177.887 175.900 -0.209 0.000 1.145 154 Y CA 1.365 59.264 58.100 -0.335 0.000 1.148 154 Y CB -1.040 37.069 38.460 -0.586 0.000 0.981 154 Y HN -0.300 nan 8.280 nan 0.000 0.507 155 V N 0.453 120.293 119.914 -0.123 0.000 2.332 155 V HA -0.364 3.755 4.120 -0.001 0.000 0.248 155 V C 2.679 178.703 176.094 -0.116 0.000 1.055 155 V CA 1.859 64.095 62.300 -0.106 0.000 1.038 155 V CB -1.642 30.179 31.823 -0.004 0.000 0.651 155 V HN 0.582 nan 8.190 nan 0.000 0.450 156 A N 0.787 123.570 122.820 -0.062 0.000 1.883 156 A HA -0.275 4.045 4.320 -0.001 0.000 0.217 156 A C 2.545 180.137 177.584 0.013 0.000 1.186 156 A CA 2.835 54.901 52.037 0.048 0.000 0.624 156 A CB -1.191 17.971 19.000 0.269 0.000 0.822 156 A HN 0.657 nan 8.150 nan 0.000 0.444 157 T N -2.262 112.268 114.554 -0.040 0.000 2.759 157 T HA -0.155 4.194 4.350 -0.001 0.000 0.269 157 T C 1.740 176.349 174.700 -0.151 0.000 1.042 157 T CA 1.635 63.688 62.100 -0.078 0.000 1.140 157 T CB -0.239 68.564 68.868 -0.109 0.000 0.864 157 T HN 0.377 nan 8.240 nan 0.000 0.455 158 K N 0.881 121.124 120.400 -0.262 0.000 2.243 158 K HA 0.203 4.523 4.320 -0.001 0.000 0.201 158 K C 2.662 179.202 176.600 -0.101 0.000 1.051 158 K CA 0.973 57.129 56.287 -0.218 0.000 0.970 158 K CB -0.823 31.481 32.500 -0.327 0.000 0.755 158 K HN 0.537 nan 8.250 nan 0.000 0.465 159 G N 1.554 110.308 108.800 -0.076 0.000 2.422 159 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.218 159 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.218 159 G C 1.696 176.583 174.900 -0.021 0.000 1.146 159 G CA 1.063 46.143 45.100 -0.032 0.000 0.769 159 G HN 0.331 nan 8.290 nan 0.000 0.547 160 A N 0.269 123.075 122.820 -0.023 0.000 1.877 160 A HA 0.039 4.358 4.320 -0.001 0.000 0.216 160 A C 2.613 180.191 177.584 -0.010 0.000 1.186 160 A CA 1.882 53.910 52.037 -0.014 0.000 0.620 160 A CB -0.750 18.243 19.000 -0.012 0.000 0.822 160 A HN 0.251 nan 8.150 nan 0.000 0.443 161 V N -0.223 119.680 119.914 -0.018 0.000 2.287 161 V HA -0.249 3.870 4.120 -0.001 0.000 0.248 161 V C 2.767 178.863 176.094 0.004 0.000 1.053 161 V CA 2.548 64.846 62.300 -0.004 0.000 1.027 161 V CB -1.266 30.548 31.823 -0.015 0.000 0.646 161 V HN 0.624 nan 8.190 nan 0.000 0.447 162 T N 0.210 114.761 114.554 -0.004 0.000 2.746 162 T HA -0.143 4.207 4.350 -0.001 0.000 0.267 162 T C 2.039 176.743 174.700 0.006 0.000 1.039 162 T CA 1.603 63.705 62.100 0.004 0.000 1.142 162 T CB -0.404 68.464 68.868 0.001 0.000 0.866 162 T HN 0.576 nan 8.240 nan 0.000 0.444 163 A N 1.328 124.150 122.820 0.003 0.000 1.873 163 A HA -0.009 4.311 4.320 -0.001 0.000 0.215 163 A C 2.323 179.913 177.584 0.011 0.000 1.186 163 A CA 1.707 53.747 52.037 0.005 0.000 0.616 163 A CB -0.745 18.256 19.000 0.001 0.000 0.823 163 A HN 0.490 nan 8.150 nan 0.000 0.442 164 M N -0.417 119.192 119.600 0.015 0.000 2.108 164 M HA -0.170 4.310 4.480 -0.001 0.000 0.261 164 M C 2.078 178.398 176.300 0.032 0.000 1.066 164 M CA 2.221 57.539 55.300 0.030 0.000 1.107 164 M CB -0.462 32.164 32.600 0.043 0.000 1.356 164 M HN 0.443 nan 8.290 nan 0.000 0.406 165 T N 0.966 115.535 114.554 0.026 0.000 2.653 165 T HA -0.235 4.114 4.350 -0.001 0.000 0.268 165 T C 1.664 176.375 174.700 0.017 0.000 1.035 165 T CA 2.021 64.135 62.100 0.023 0.000 1.154 165 T CB -0.242 68.637 68.868 0.019 0.000 0.862 165 T HN 0.488 nan 8.240 nan 0.000 0.441 166 K N 0.629 121.037 120.400 0.013 0.000 2.062 166 K HA 0.141 4.460 4.320 -0.001 0.000 0.205 166 K C 2.715 179.321 176.600 0.011 0.000 1.051 166 K CA 0.990 57.282 56.287 0.007 0.000 0.941 166 K CB -0.233 32.270 32.500 0.004 0.000 0.719 166 K HN 0.279 nan 8.250 nan 0.000 0.440 167 A N 1.343 124.173 122.820 0.017 0.000 1.877 167 A HA -0.156 4.164 4.320 -0.001 0.000 0.216 167 A C 2.094 179.695 177.584 0.030 0.000 1.186 167 A CA 1.164 53.214 52.037 0.022 0.000 0.620 167 A CB -0.562 18.453 19.000 0.024 0.000 0.822 167 A HN 0.179 nan 8.150 nan 0.000 0.443 168 L N -0.199 121.045 121.223 0.034 0.000 2.046 168 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 168 L C 2.822 179.712 176.870 0.034 0.000 1.077 168 L CA 2.012 56.875 54.840 0.037 0.000 0.747 168 L CB -0.801 41.280 42.059 0.037 0.000 0.896 168 L HN 0.387 nan 8.230 nan 0.000 0.432 169 A N -0.723 122.111 122.820 0.023 0.000 1.927 169 A HA -0.251 4.069 4.320 -0.001 0.000 0.220 169 A C 2.289 179.884 177.584 0.020 0.000 1.185 169 A CA 2.320 54.367 52.037 0.016 0.000 0.639 169 A CB -0.927 18.073 19.000 -0.000 0.000 0.820 169 A HN 0.493 nan 8.150 nan 0.000 0.451 170 L N -0.970 120.265 121.223 0.019 0.000 2.044 170 L HA -0.154 4.186 4.340 -0.001 0.000 0.205 170 L C 2.171 179.064 176.870 0.038 0.000 1.075 170 L CA 1.400 56.251 54.840 0.018 0.000 0.747 170 L CB -0.607 41.460 42.059 0.013 0.000 0.903 170 L HN 0.266 nan 8.230 nan 0.000 0.435 171 D N -0.179 120.253 120.400 0.053 0.000 2.149 171 D HA -0.167 4.472 4.640 -0.001 0.000 0.198 171 D C 2.026 178.415 176.300 0.148 0.000 0.990 171 D CA 1.094 55.145 54.000 0.085 0.000 0.839 171 D CB 0.007 40.850 40.800 0.071 0.000 0.948 171 D HN 0.222 nan 8.370 nan 0.000 0.460 172 E N -0.247 120.031 120.200 0.130 0.000 2.472 172 E HA 0.041 4.390 4.350 -0.001 0.000 0.196 172 E C 1.939 178.653 176.600 0.189 0.000 1.033 172 E CA 0.080 56.601 56.400 0.202 0.000 0.886 172 E CB 0.159 29.920 29.700 0.102 0.000 0.944 172 E HN 0.259 nan 8.360 nan 0.000 0.492 173 S N 1.174 116.929 115.700 0.092 0.000 2.382 173 S HA -0.080 4.389 4.470 -0.001 0.000 0.228 173 S C -0.761 173.838 174.600 -0.002 0.000 1.027 173 S CA 0.641 58.865 58.200 0.041 0.000 0.991 173 S CB -1.465 61.740 63.200 0.008 0.000 0.823 173 S HN 0.115 nan 8.310 nan 0.000 0.469 174 P HA -0.038 nan 4.420 nan 0.000 0.221 174 P C 0.365 177.432 177.300 -0.388 0.000 1.145 174 P CA 0.968 63.915 63.100 -0.255 0.000 0.795 174 P CB -0.250 31.207 31.700 -0.405 0.000 0.775 175 Y N -1.915 118.387 120.300 0.003 0.000 2.466 175 Y HA 0.349 4.899 4.550 -0.001 0.000 0.272 175 Y C 1.857 177.762 175.900 0.008 0.000 1.169 175 Y CA 0.358 58.459 58.100 0.002 0.000 1.285 175 Y CB -0.490 37.967 38.460 -0.004 0.000 1.078 175 Y HN -0.043 nan 8.280 nan 0.000 0.523 176 G N 0.417 109.275 108.800 0.097 0.000 2.153 176 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.252 176 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.252 176 G C -0.236 174.717 174.900 0.088 0.000 0.994 176 G CA 0.283 45.431 45.100 0.079 0.000 0.698 176 G HN 0.142 nan 8.290 nan 0.000 0.521 177 V N 1.235 121.213 119.914 0.107 0.000 2.348 177 V HA 0.440 4.559 4.120 -0.001 0.000 0.270 177 V C 1.003 177.131 176.094 0.056 0.000 1.037 177 V CA -0.594 61.754 62.300 0.080 0.000 0.872 177 V CB 0.985 32.854 31.823 0.077 0.000 1.002 177 V HN 0.416 nan 8.190 nan 0.000 0.464 178 R N 3.370 123.893 120.500 0.039 0.000 2.490 178 R HA 0.667 5.007 4.340 -0.001 0.000 0.278 178 R C -0.987 175.322 176.300 0.014 0.000 1.069 178 R CA -0.373 55.736 56.100 0.016 0.000 1.080 178 R CB 1.371 31.671 30.300 0.001 0.000 1.030 178 R HN 0.512 nan 8.270 nan 0.000 0.491 179 V N 3.404 123.321 119.914 0.006 0.000 2.488 179 V HA 0.333 4.453 4.120 -0.001 0.000 0.293 179 V C -0.712 175.384 176.094 0.003 0.000 1.027 179 V CA -0.931 61.374 62.300 0.009 0.000 0.862 179 V CB 1.402 33.234 31.823 0.015 0.000 1.008 179 V HN 0.785 nan 8.190 nan 0.000 0.428 180 N N 2.239 120.943 118.700 0.006 0.000 2.380 180 N HA 0.753 5.493 4.740 -0.001 0.000 0.290 180 N C -0.857 174.667 175.510 0.023 0.000 1.236 180 N CA -0.338 52.718 53.050 0.009 0.000 0.780 180 N CB 2.649 41.138 38.487 0.003 0.000 1.438 180 N HN 0.826 nan 8.380 nan 0.000 0.491 181 C N -0.777 118.541 119.300 0.029 0.000 2.779 181 C HA 0.778 5.238 4.460 -0.001 0.000 0.314 181 C C -0.316 174.704 174.990 0.050 0.000 1.231 181 C CA -0.854 58.187 59.018 0.038 0.000 1.652 181 C CB -0.060 27.699 27.740 0.032 0.000 2.198 181 C HN 0.639 nan 8.230 nan 0.000 0.483 182 I N 2.130 122.735 120.570 0.058 0.000 2.404 182 I HA 0.400 4.569 4.170 -0.001 0.000 0.293 182 I C 0.179 176.333 176.117 0.062 0.000 0.992 182 I CA 0.076 61.416 61.300 0.066 0.000 1.149 182 I CB 2.064 40.111 38.000 0.077 0.000 1.315 182 I HN 0.770 nan 8.210 nan 0.000 0.446 183 S N 7.088 122.824 115.700 0.061 0.000 2.516 183 S HA 0.406 4.876 4.470 -0.001 0.000 0.268 183 S C -2.464 172.181 174.600 0.074 0.000 1.251 183 S CA -1.228 57.011 58.200 0.063 0.000 1.153 183 S CB 0.669 63.900 63.200 0.051 0.000 1.009 183 S HN 0.287 nan 8.310 nan 0.000 0.479 184 P HA 0.304 nan 4.420 nan 0.000 0.275 184 P C 0.637 178.006 177.300 0.115 0.000 1.228 184 P CA -0.146 63.012 63.100 0.098 0.000 0.786 184 P CB 0.799 32.567 31.700 0.112 0.000 0.927 185 G N 1.854 110.718 108.800 0.107 0.000 3.411 185 G HA2 0.086 4.046 3.960 -0.001 0.000 0.186 185 G HA3 0.086 4.046 3.960 -0.001 0.000 0.186 185 G C -0.226 174.772 174.900 0.163 0.000 1.766 185 G CA -0.209 44.965 45.100 0.124 0.000 0.971 185 G HN 0.440 nan 8.290 nan 0.000 0.590 186 N N 1.382 120.174 118.700 0.155 0.000 2.406 186 N HA 0.308 5.047 4.740 -0.001 0.000 0.251 186 N C -0.836 174.732 175.510 0.096 0.000 1.069 186 N CA -0.001 53.170 53.050 0.202 0.000 0.947 186 N CB 1.560 40.148 38.487 0.169 0.000 1.111 186 N HN 0.064 nan 8.380 nan 0.000 0.497 187 I N 1.718 122.381 120.570 0.154 0.000 2.406 187 I HA 0.206 4.376 4.170 -0.001 0.000 0.290 187 I C 0.281 176.464 176.117 0.111 0.000 0.999 187 I CA -0.849 60.520 61.300 0.115 0.000 1.124 187 I CB 1.439 39.516 38.000 0.129 0.000 1.289 187 I HN 0.400 nan 8.210 nan 0.000 0.441 188 W N 8.157 129.367 121.300 -0.151 0.000 2.446 188 W HA 0.296 4.955 4.660 -0.001 0.000 0.316 188 W C -0.516 176.003 176.519 -0.001 0.000 1.376 188 W CA 0.133 57.378 57.345 -0.166 0.000 1.300 188 W CB 0.964 30.304 29.460 -0.200 0.000 1.351 188 W HN 0.719 nan 8.180 nan 0.000 0.530 189 T N 3.092 117.319 114.554 -0.546 0.000 2.864 189 T HA 0.372 4.721 4.350 -0.001 0.000 0.299 189 T C -2.236 172.071 174.700 -0.656 0.000 1.166 189 T CA -1.652 60.180 62.100 -0.447 0.000 1.007 189 T CB 2.280 71.063 68.868 -0.141 0.000 1.219 189 T HN 0.101 nan 8.240 nan 0.000 0.506 190 P HA -0.057 nan 4.420 nan 0.000 0.217 190 P C 1.680 178.858 177.300 -0.204 0.000 1.148 190 P CA 0.468 63.395 63.100 -0.287 0.000 0.828 190 P CB -0.012 31.596 31.700 -0.152 0.000 0.783 191 L N -1.774 119.360 121.223 -0.148 0.000 1.971 191 L HA -0.154 4.185 4.340 -0.001 0.000 0.215 191 L C 2.278 179.059 176.870 -0.149 0.000 1.072 191 L CA 1.929 56.703 54.840 -0.110 0.000 0.758 191 L CB -1.354 40.666 42.059 -0.066 0.000 0.889 191 L HN -0.019 nan 8.230 nan 0.000 0.433 192 W N 0.801 121.918 121.300 -0.305 0.000 2.304 192 W HA -0.245 4.415 4.660 -0.001 0.000 0.315 192 W C 1.881 178.239 176.519 -0.269 0.000 1.233 192 W CA 1.773 58.951 57.345 -0.278 0.000 1.261 192 W CB -0.148 29.142 29.460 -0.284 0.000 1.150 192 W HN 0.290 nan 8.180 nan 0.000 0.494 203 R N 1.139 121.684 120.500 0.074 0.000 2.083 203 R HA 0.273 4.613 4.340 -0.001 0.000 0.237 203 R C 2.342 178.670 176.300 0.046 0.000 1.137 203 R CA 3.091 59.223 56.100 0.053 0.000 0.951 203 R CB -1.807 28.509 30.300 0.026 0.000 0.851 203 R HN 0.497 nan 8.270 nan 0.000 0.434 204 A N 0.176 123.023 122.820 0.044 0.000 1.908 204 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 204 A C 2.609 180.234 177.584 0.069 0.000 1.181 204 A CA 2.057 54.118 52.037 0.041 0.000 0.627 204 A CB -0.595 18.425 19.000 0.034 0.000 0.818 204 A HN 0.522 nan 8.150 nan 0.000 0.445 205 S N -1.223 114.540 115.700 0.105 0.000 2.406 205 S HA -0.044 4.426 4.470 -0.001 0.000 0.228 205 S C 2.125 176.895 174.600 0.283 0.000 1.020 205 S CA 1.238 59.538 58.200 0.166 0.000 0.965 205 S CB -0.656 62.634 63.200 0.149 0.000 0.798 205 S HN 0.769 nan 8.310 nan 0.000 0.488 206 I N 2.167 122.883 120.570 0.244 0.000 2.179 206 I HA -0.027 4.142 4.170 -0.001 0.000 0.242 206 I C 2.387 178.481 176.117 -0.040 0.000 1.088 206 I CA 2.319 63.699 61.300 0.135 0.000 1.357 206 I CB -1.459 36.561 38.000 0.033 0.000 1.051 206 I HN 0.408 nan 8.210 nan 0.000 0.409 207 R N 1.000 121.489 120.500 -0.018 0.000 2.083 207 R HA -0.176 4.163 4.340 -0.001 0.000 0.237 207 R C 2.334 178.625 176.300 -0.015 0.000 1.137 207 R CA 2.843 58.916 56.100 -0.045 0.000 0.951 207 R CB -0.851 29.433 30.300 -0.026 0.000 0.851 207 R HN 0.595 nan 8.270 nan 0.000 0.434 208 E N -0.098 120.126 120.200 0.040 0.000 2.153 208 E HA -0.079 4.271 4.350 -0.001 0.000 0.194 208 E C 2.063 178.711 176.600 0.080 0.000 0.988 208 E CA 1.342 57.778 56.400 0.060 0.000 0.811 208 E CB -1.342 28.407 29.700 0.082 0.000 0.746 208 E HN 0.719 nan 8.360 nan 0.000 0.466 209 G N -0.279 108.594 108.800 0.121 0.000 2.408 209 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.217 209 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.217 209 G C 1.923 176.782 174.900 -0.067 0.000 1.150 209 G CA 1.148 46.313 45.100 0.108 0.000 0.776 209 G HN 0.468 nan 8.290 nan 0.000 0.542 210 M N -0.040 119.477 119.600 -0.137 0.000 2.099 210 M HA 0.138 4.618 4.480 -0.001 0.000 0.262 210 M C 2.227 178.482 176.300 -0.075 0.000 1.067 210 M CA 1.064 56.275 55.300 -0.149 0.000 1.124 210 M CB -0.239 32.254 32.600 -0.179 0.000 1.353 210 M HN 0.089 nan 8.290 nan 0.000 0.410 211 L N -0.390 120.807 121.223 -0.044 0.000 2.610 211 L HA 0.038 4.378 4.340 -0.001 0.000 0.232 211 L C 2.367 179.239 176.870 0.002 0.000 1.149 211 L CA -0.091 54.736 54.840 -0.020 0.000 0.872 211 L CB -0.767 41.285 42.059 -0.012 0.000 0.992 211 L HN 0.246 nan 8.230 nan 0.000 0.447 212 A N -0.774 122.055 122.820 0.015 0.000 2.168 212 A HA -0.038 4.281 4.320 -0.001 0.000 0.215 212 A C 0.864 178.463 177.584 0.025 0.000 1.152 212 A CA 0.588 52.646 52.037 0.036 0.000 0.716 212 A CB -0.159 18.881 19.000 0.067 0.000 0.794 212 A HN 0.320 nan 8.150 nan 0.000 0.465 213 Q N -0.734 119.069 119.800 0.005 0.000 2.271 213 Q HA 0.404 4.743 4.340 -0.001 0.000 0.258 213 Q C -1.977 174.018 176.000 -0.008 0.000 0.936 213 Q CA -2.262 53.540 55.803 -0.001 0.000 0.909 213 Q CB 1.332 30.062 28.738 -0.014 0.000 1.253 213 Q HN 0.047 nan 8.270 nan 0.000 0.440 214 P HA -0.173 nan 4.420 nan 0.000 0.217 214 P C 0.508 177.798 177.300 -0.017 0.000 1.148 214 P CA 1.231 64.326 63.100 -0.008 0.000 0.828 214 P CB 0.241 31.937 31.700 -0.007 0.000 0.783 215 L N -2.228 118.983 121.223 -0.021 0.000 2.456 215 L HA 0.016 4.355 4.340 -0.001 0.000 0.224 215 L C 1.662 178.509 176.870 -0.040 0.000 1.148 215 L CA 1.079 55.902 54.840 -0.029 0.000 0.825 215 L CB -1.272 40.769 42.059 -0.030 0.000 0.937 215 L HN 0.169 nan 8.230 nan 0.000 0.450 216 G N 1.197 109.972 108.800 -0.042 0.000 2.143 216 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.248 216 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.248 216 G C 0.283 175.134 174.900 -0.081 0.000 0.991 216 G CA 0.566 45.634 45.100 -0.054 0.000 0.689 216 G HN 0.577 nan 8.290 nan 0.000 0.522 217 R N -1.820 118.629 120.500 -0.085 0.000 2.781 217 R HA 0.839 5.179 4.340 -0.001 0.000 0.269 217 R C -0.097 176.133 176.300 -0.116 0.000 1.025 217 R CA -1.297 54.730 56.100 -0.122 0.000 0.914 217 R CB 0.837 31.069 30.300 -0.114 0.000 1.236 217 R HN 0.120 nan 8.270 nan 0.000 0.465 218 M N 0.623 120.127 119.600 -0.160 0.000 2.267 218 M HA 0.381 4.861 4.480 -0.001 0.000 0.303 218 M C 0.688 176.954 176.300 -0.057 0.000 1.164 218 M CA -0.425 54.799 55.300 -0.126 0.000 1.060 218 M CB 1.588 34.057 32.600 -0.218 0.000 1.455 218 M HN 0.882 nan 8.290 nan 0.000 0.483 219 G N 0.405 109.200 108.800 -0.008 0.000 2.528 219 G HA2 0.423 4.383 3.960 -0.001 0.000 0.289 219 G HA3 0.423 4.383 3.960 -0.001 0.000 0.289 219 G C -0.990 173.944 174.900 0.057 0.000 1.192 219 G CA -0.544 44.569 45.100 0.021 0.000 0.921 219 G HN 0.660 nan 8.290 nan 0.000 0.512 220 Q N -0.048 119.782 119.800 0.051 0.000 2.257 220 Q HA 0.235 4.575 4.340 -0.001 0.000 0.262 220 Q C -1.693 174.342 176.000 0.060 0.000 0.997 220 Q CA -1.741 54.102 55.803 0.066 0.000 0.873 220 Q CB 2.566 31.331 28.738 0.045 0.000 1.312 220 Q HN 0.197 nan 8.270 nan 0.000 0.450 221 P HA -0.209 nan 4.420 nan 0.000 0.216 221 P C 0.701 178.027 177.300 0.044 0.000 1.150 221 P CA 1.501 64.634 63.100 0.054 0.000 0.837 221 P CB 0.165 31.894 31.700 0.049 0.000 0.786 222 A N -0.081 122.759 122.820 0.035 0.000 1.978 222 A HA -0.248 4.072 4.320 -0.001 0.000 0.220 222 A C 2.114 179.702 177.584 0.007 0.000 1.170 222 A CA 1.714 53.762 52.037 0.019 0.000 0.636 222 A CB -1.109 17.900 19.000 0.014 0.000 0.810 222 A HN 0.219 nan 8.150 nan 0.000 0.448 223 E N -0.561 119.647 120.200 0.013 0.000 2.107 223 E HA -0.073 4.277 4.350 -0.001 0.000 0.191 223 E C 1.920 178.528 176.600 0.013 0.000 0.982 223 E CA 1.080 57.483 56.400 0.005 0.000 0.809 223 E CB -0.141 29.564 29.700 0.008 0.000 0.756 223 E HN 0.426 nan 8.360 nan 0.000 0.459 224 V N 0.752 120.685 119.914 0.031 0.000 2.427 224 V HA -0.149 3.970 4.120 -0.001 0.000 0.248 224 V C 2.322 178.439 176.094 0.038 0.000 1.051 224 V CA 1.811 64.138 62.300 0.045 0.000 1.048 224 V CB -0.928 30.934 31.823 0.064 0.000 0.666 224 V HN 0.380 nan 8.190 nan 0.000 0.456 225 G N 0.082 108.897 108.800 0.025 0.000 2.446 225 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.217 225 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.217 225 G C 1.797 176.645 174.900 -0.087 0.000 1.168 225 G CA 1.167 46.263 45.100 -0.007 0.000 0.771 225 G HN 0.600 nan 8.290 nan 0.000 0.551 226 A N 1.227 124.009 122.820 -0.063 0.000 1.908 226 A HA 0.168 4.487 4.320 -0.001 0.000 0.218 226 A C 2.837 180.404 177.584 -0.029 0.000 1.181 226 A CA 2.528 54.523 52.037 -0.071 0.000 0.627 226 A CB -0.879 18.092 19.000 -0.047 0.000 0.818 226 A HN 0.902 nan 8.150 nan 0.000 0.445 227 A N -0.363 122.464 122.820 0.012 0.000 1.933 227 A HA 0.165 4.485 4.320 -0.001 0.000 0.218 227 A C 2.481 180.133 177.584 0.112 0.000 1.175 227 A CA 2.091 54.181 52.037 0.089 0.000 0.628 227 A CB -0.919 18.124 19.000 0.071 0.000 0.814 227 A HN 1.055 nan 8.150 nan 0.000 0.444 228 A N -0.615 122.225 122.820 0.032 0.000 1.873 228 A HA 0.034 4.353 4.320 -0.001 0.000 0.215 228 A C 2.208 179.721 177.584 -0.118 0.000 1.186 228 A CA 1.657 53.720 52.037 0.044 0.000 0.616 228 A CB -0.912 18.187 19.000 0.164 0.000 0.823 228 A HN 0.374 nan 8.150 nan 0.000 0.442 229 V N -0.828 118.825 119.914 -0.434 0.000 2.343 229 V HA -0.247 3.873 4.120 -0.001 0.000 0.247 229 V C 2.285 178.212 176.094 -0.277 0.000 1.051 229 V CA 2.148 64.051 62.300 -0.661 0.000 1.036 229 V CB -0.992 30.433 31.823 -0.664 0.000 0.654 229 V HN 0.654 nan 8.190 nan 0.000 0.451 230 F N 0.602 120.424 119.950 -0.215 0.000 2.075 230 F HA -0.188 4.338 4.527 -0.001 0.000 0.297 230 F C 2.069 177.816 175.800 -0.089 0.000 1.113 230 F CA 1.736 59.663 58.000 -0.121 0.000 1.218 230 F CB -0.507 38.447 39.000 -0.077 0.000 0.984 230 F HN 0.027 nan 8.300 nan 0.000 0.472 231 L N 0.120 121.134 121.223 -0.348 0.000 2.042 231 L HA -0.243 4.096 4.340 -0.001 0.000 0.210 231 L C 2.830 179.515 176.870 -0.309 0.000 1.076 231 L CA 1.369 55.976 54.840 -0.389 0.000 0.749 231 L CB -1.288 40.709 42.059 -0.103 0.000 0.893 231 L HN 0.330 nan 8.230 nan 0.000 0.432 232 A N -0.280 122.403 122.820 -0.230 0.000 1.877 232 A HA -0.207 4.113 4.320 -0.001 0.000 0.216 232 A C 2.463 179.826 177.584 -0.369 0.000 1.186 232 A CA 2.224 54.092 52.037 -0.280 0.000 0.620 232 A CB -0.518 18.278 19.000 -0.341 0.000 0.822 232 A HN 0.522 nan 8.150 nan 0.000 0.443 233 S N -1.827 113.632 115.700 -0.402 0.000 2.497 233 S HA 0.163 4.633 4.470 -0.001 0.000 0.218 233 S C 1.079 175.638 174.600 -0.069 0.000 1.023 233 S CA 0.713 58.801 58.200 -0.186 0.000 0.913 233 S CB 0.069 63.178 63.200 -0.151 0.000 0.800 233 S HN 0.589 nan 8.310 nan 0.000 0.505 234 E N 0.324 120.401 120.200 -0.205 0.000 2.702 234 E HA 0.392 4.742 4.350 -0.001 0.000 0.225 234 E C 0.232 176.659 176.600 -0.287 0.000 0.942 234 E CA 0.266 56.577 56.400 -0.147 0.000 1.210 234 E CB 1.074 30.788 29.700 0.023 0.000 1.143 234 E HN 0.474 nan 8.360 nan 0.000 0.544 235 A N 1.589 124.072 122.820 -0.562 0.000 3.197 235 A HA 0.139 4.458 4.320 -0.001 0.000 0.263 235 A C 0.621 178.113 177.584 -0.152 0.000 1.524 235 A CA -0.316 51.428 52.037 -0.488 0.000 1.176 235 A CB -0.436 18.084 19.000 -0.799 0.000 1.096 235 A HN 0.054 nan 8.150 nan 0.000 0.655 236 N N -0.297 118.380 118.700 -0.038 0.000 2.520 236 N HA -0.075 4.664 4.740 -0.001 0.000 0.185 236 N C 0.286 175.892 175.510 0.161 0.000 1.068 236 N CA 0.908 53.987 53.050 0.047 0.000 0.911 236 N CB -0.152 38.371 38.487 0.060 0.000 0.961 236 N HN 0.626 nan 8.380 nan 0.000 0.446 237 F N 0.714 120.651 119.950 -0.021 0.000 2.708 237 F HA 0.299 4.825 4.527 -0.001 0.000 0.300 237 F C -0.384 175.416 175.800 0.001 0.000 1.118 237 F CA -1.077 56.922 58.000 -0.002 0.000 1.307 237 F CB 0.105 39.112 39.000 0.011 0.000 0.986 237 F HN -0.220 nan 8.300 nan 0.000 0.522 238 C N 0.443 119.708 119.300 -0.058 0.000 2.298 238 C HA 0.704 5.164 4.460 -0.001 0.000 0.323 238 C C 0.258 175.189 174.990 -0.099 0.000 1.284 238 C CA -0.544 58.414 59.018 -0.100 0.000 1.577 238 C CB 0.543 28.255 27.740 -0.046 0.000 2.249 238 C HN 0.430 nan 8.230 nan 0.000 0.497 239 T N 0.786 115.271 114.554 -0.116 0.000 2.956 239 T HA 0.568 4.917 4.350 -0.001 0.000 0.312 239 T C 0.521 175.185 174.700 -0.061 0.000 1.151 239 T CA 0.890 62.946 62.100 -0.073 0.000 1.024 239 T CB 1.107 69.934 68.868 -0.068 0.000 1.140 239 T HN 1.679 nan 8.240 nan 0.000 0.473 240 G N 3.266 112.048 108.800 -0.031 0.000 2.153 240 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.252 240 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.252 240 G C 0.283 175.175 174.900 -0.014 0.000 0.994 240 G CA 0.576 45.664 45.100 -0.019 0.000 0.698 240 G HN 1.293 nan 8.290 nan 0.000 0.521 241 I N -2.321 118.243 120.570 -0.010 0.000 2.612 241 I HA 0.792 4.962 4.170 -0.001 0.000 0.295 241 I C 0.072 176.201 176.117 0.021 0.000 1.011 241 I CA -1.013 60.291 61.300 0.006 0.000 1.326 241 I CB 1.533 39.544 38.000 0.019 0.000 1.427 241 I HN 0.085 nan 8.210 nan 0.000 0.537 242 E N 5.085 125.300 120.200 0.025 0.000 2.073 242 E HA 0.307 4.656 4.350 -0.001 0.000 0.269 242 E C -1.557 175.068 176.600 0.042 0.000 0.917 242 E CA -0.931 55.488 56.400 0.032 0.000 0.757 242 E CB 1.455 31.170 29.700 0.024 0.000 1.111 242 E HN 0.642 nan 8.360 nan 0.000 0.410 243 L N 6.560 127.816 121.223 0.056 0.000 2.255 243 L HA 0.333 4.673 4.340 -0.001 0.000 0.289 243 L C -1.234 175.668 176.870 0.053 0.000 1.046 243 L CA -0.315 54.565 54.840 0.065 0.000 0.816 243 L CB 0.740 42.860 42.059 0.102 0.000 1.197 243 L HN 0.606 nan 8.230 nan 0.000 0.427 244 L N 6.312 127.558 121.223 0.040 0.000 2.281 244 L HA 0.346 4.686 4.340 -0.001 0.000 0.285 244 L C -0.306 176.582 176.870 0.030 0.000 1.074 244 L CA -0.566 54.296 54.840 0.036 0.000 0.817 244 L CB 1.119 43.194 42.059 0.027 0.000 1.168 244 L HN 0.339 nan 8.230 nan 0.000 0.434 245 V N 2.506 122.443 119.914 0.039 0.000 2.225 245 V HA 0.146 4.265 4.120 -0.001 0.000 0.264 245 V C 0.781 176.899 176.094 0.040 0.000 1.067 245 V CA -0.015 62.305 62.300 0.033 0.000 0.903 245 V CB 0.589 32.436 31.823 0.040 0.000 1.136 245 V HN 0.962 nan 8.190 nan 0.000 0.456 246 T N -2.222 112.351 114.554 0.031 0.000 3.058 246 T HA 0.275 4.625 4.350 -0.001 0.000 0.278 246 T C 1.456 176.171 174.700 0.024 0.000 0.974 246 T CA 0.622 62.745 62.100 0.038 0.000 0.893 246 T CB 0.679 69.571 68.868 0.041 0.000 1.138 246 T HN 1.154 nan 8.240 nan 0.000 0.529 247 G N 1.327 110.133 108.800 0.010 0.000 2.233 247 G HA2 0.106 4.066 3.960 -0.001 0.000 0.270 247 G HA3 0.106 4.066 3.960 -0.001 0.000 0.270 247 G C 1.190 176.089 174.900 -0.002 0.000 1.011 247 G CA 0.553 45.652 45.100 -0.002 0.000 0.762 247 G HN 1.900 nan 8.290 nan 0.000 0.511 248 G N -1.802 106.999 108.800 0.002 0.000 2.136 248 G HA2 0.102 4.062 3.960 -0.001 0.000 0.242 248 G HA3 0.102 4.062 3.960 -0.001 0.000 0.242 248 G C 1.497 176.400 174.900 0.005 0.000 0.989 248 G CA 1.162 46.261 45.100 -0.001 0.000 0.682 248 G HN 2.040 nan 8.290 nan 0.000 0.522 249 A N 0.673 123.502 122.820 0.016 0.000 1.978 249 A HA 0.029 4.349 4.320 -0.001 0.000 0.220 249 A C 2.147 179.745 177.584 0.023 0.000 1.170 249 A CA 2.152 54.205 52.037 0.026 0.000 0.636 249 A CB -0.240 18.786 19.000 0.043 0.000 0.810 249 A HN 0.997 nan 8.150 nan 0.000 0.448 250 E N 0.328 120.538 120.200 0.017 0.000 2.511 250 E HA 0.013 4.363 4.350 -0.001 0.000 0.196 250 E C 0.149 176.741 176.600 -0.013 0.000 1.066 250 E CA 0.073 56.479 56.400 0.009 0.000 0.871 250 E CB -0.492 29.214 29.700 0.011 0.000 0.863 250 E HN 0.590 nan 8.360 nan 0.000 0.520 251 L N 0.790 122.002 121.223 -0.018 0.000 2.325 251 L HA 0.531 4.870 4.340 -0.001 0.000 0.279 251 L C 0.880 177.717 176.870 -0.055 0.000 1.054 251 L CA 0.148 54.964 54.840 -0.041 0.000 0.804 251 L CB 1.500 43.541 42.059 -0.031 0.000 1.200 251 L HN 0.259 nan 8.230 nan 0.000 0.436 252 G N 1.194 109.925 108.800 -0.116 0.000 2.828 252 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.463 252 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.463 252 G C -1.023 173.783 174.900 -0.155 0.000 1.394 252 G CA -0.733 44.274 45.100 -0.155 0.000 0.862 252 G HN 0.379 nan 8.290 nan 0.000 0.540 253 Y N 0.481 120.786 120.300 0.009 0.000 2.326 253 Y HA 0.522 5.071 4.550 -0.001 0.000 0.333 253 Y C 1.403 177.309 175.900 0.010 0.000 1.240 253 Y CA 0.968 59.074 58.100 0.010 0.000 1.365 253 Y CB 1.283 39.747 38.460 0.008 0.000 1.289 253 Y HN 0.999 nan 8.280 nan 0.000 0.548 254 G N -0.547 108.371 108.800 0.197 0.000 3.085 254 G HA2 0.369 4.328 3.960 -0.001 0.000 0.264 254 G HA3 0.369 4.328 3.960 -0.001 0.000 0.264 254 G C -1.751 173.198 174.900 0.082 0.000 1.206 254 G CA -0.603 44.561 45.100 0.107 0.000 0.809 254 G HN 0.665 nan 8.290 nan 0.000 0.592 255 C N 1.320 120.655 119.300 0.059 0.000 2.294 255 C HA 0.693 5.152 4.460 -0.001 0.000 0.319 255 C C 0.639 175.654 174.990 0.043 0.000 1.164 255 C CA -0.797 58.245 59.018 0.041 0.000 1.497 255 C CB -0.308 27.451 27.740 0.032 0.000 2.061 255 C HN 0.564 nan 8.230 nan 0.000 0.438 256 K N 2.673 123.098 120.400 0.042 0.000 2.373 256 K HA 0.313 4.633 4.320 -0.001 0.000 0.200 256 K C 0.609 177.228 176.600 0.031 0.000 1.054 256 K CA 0.188 56.501 56.287 0.042 0.000 1.065 256 K CB 0.764 33.296 32.500 0.053 0.000 0.886 256 K HN 0.647 nan 8.250 nan 0.000 0.546 257 A N 0.000 122.834 122.820 0.023 0.000 2.254 257 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 257 A CA 0.000 52.047 52.037 0.016 0.000 0.836 257 A CB 0.000 19.006 19.000 0.010 0.000 0.831 257 A HN 0.000 nan 8.150 nan 0.000 0.486