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 3lqf_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDYRTVFRLD GACAAVTGAG SGIGLEICRA FAASGARLIL IDREAAALDR DATA SEQUENCE AAQELGAAVA ARIVADVTDA EAMTAAAAEA EAVAPVSILV NSAGIARLHD DATA SEQUENCE ALETDDATWR QVMAVNVDGM FWASRAFGRA MVARGAGAIV NLGSMSGTIV DATA SEQUENCE NRPQFASSYM ASKGAVHQLT RALAAEWAGR GVRVNALAPG YVATEMTLKM DATA SEQUENCE RERPELFETW LDMTPMGRCG EPSEIAAAAL FLASPAASYV TGAILAVDGG DATA SEQUENCE YTVW 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.097 176.300 -0.338 0.000 1.140 1 M CA 0.000 55.111 55.300 -0.315 0.000 0.988 1 M CB 0.000 32.376 32.600 -0.374 0.000 1.302 2 D N 2.572 122.799 120.400 -0.288 0.000 2.499 2 D HA 0.274 4.914 4.640 -0.000 0.000 0.225 2 D C 0.373 176.573 176.300 -0.168 0.000 1.124 2 D CA 0.079 53.986 54.000 -0.156 0.000 0.938 2 D CB 0.270 41.017 40.800 -0.090 0.000 1.014 2 D HN 0.551 nan 8.370 nan 0.000 0.517 3 Y N 1.892 122.170 120.300 -0.036 0.000 2.274 3 Y HA -0.100 4.449 4.550 -0.002 0.000 0.290 3 Y C 2.252 178.165 175.900 0.021 0.000 1.145 3 Y CA 0.958 59.034 58.100 -0.041 0.000 1.203 3 Y CB -0.013 38.446 38.460 -0.000 0.000 0.984 3 Y HN 0.308 nan 8.280 nan 0.000 0.533 4 R N -0.704 119.902 120.500 0.177 0.000 2.159 4 R HA -0.113 4.226 4.340 -0.000 0.000 0.237 4 R C 1.603 177.983 176.300 0.134 0.000 1.131 4 R CA 1.767 57.959 56.100 0.152 0.000 0.982 4 R CB -0.589 29.771 30.300 0.101 0.000 0.868 4 R HN 0.418 nan 8.270 nan 0.000 0.453 5 T N -3.689 110.903 114.554 0.065 0.000 3.040 5 T HA 0.141 4.491 4.350 -0.000 0.000 0.266 5 T C 1.386 176.076 174.700 -0.017 0.000 1.005 5 T CA -0.258 61.868 62.100 0.042 0.000 0.906 5 T CB 0.634 69.506 68.868 0.006 0.000 1.082 5 T HN -0.026 nan 8.240 nan 0.000 0.531 6 V N 0.698 120.537 119.914 -0.126 0.000 2.913 6 V HA 0.130 4.249 4.120 -0.000 0.000 0.260 6 V C 1.216 177.117 176.094 -0.322 0.000 1.098 6 V CA 1.239 63.360 62.300 -0.300 0.000 1.121 6 V CB -0.889 30.663 31.823 -0.450 0.000 0.714 6 V HN 0.621 nan 8.190 nan 0.000 0.487 7 F N 0.158 120.134 119.950 0.043 0.000 2.765 7 F HA 0.315 4.842 4.527 0.000 0.000 0.302 7 F C 1.458 177.248 175.800 -0.017 0.000 1.111 7 F CA -0.271 57.754 58.000 0.042 0.000 1.359 7 F CB -0.185 38.867 39.000 0.087 0.000 1.097 7 F HN 0.008 nan 8.300 nan 0.000 0.577 8 R N 0.839 121.400 120.500 0.102 0.000 2.637 8 R HA 0.355 4.695 4.340 -0.000 0.000 0.269 8 R C 0.476 176.751 176.300 -0.042 0.000 1.089 8 R CA -0.205 55.914 56.100 0.031 0.000 1.177 8 R CB 0.696 31.010 30.300 0.023 0.000 1.091 8 R HN 0.238 nan 8.270 nan 0.000 0.540 9 L N 0.722 121.905 121.223 -0.067 0.000 3.229 9 L HA 0.196 4.536 4.340 -0.000 0.000 0.286 9 L C -0.304 176.529 176.870 -0.062 0.000 1.239 9 L CA -0.271 54.505 54.840 -0.108 0.000 1.035 9 L CB 0.422 42.357 42.059 -0.207 0.000 1.408 9 L HN 0.396 nan 8.230 nan 0.000 0.593 10 D N 1.782 122.160 120.400 -0.036 0.000 2.533 10 D HA 0.085 4.724 4.640 -0.000 0.000 0.236 10 D C 1.284 177.570 176.300 -0.024 0.000 1.137 10 D CA 1.627 55.615 54.000 -0.020 0.000 0.867 10 D CB 1.308 42.100 40.800 -0.013 0.000 1.170 10 D HN 0.413 nan 8.370 nan 0.000 0.474 11 G N 1.308 110.100 108.800 -0.014 0.000 2.179 11 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.260 11 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.260 11 G C 0.377 175.268 174.900 -0.015 0.000 0.977 11 G CA 0.340 45.432 45.100 -0.013 0.000 0.641 11 G HN 0.855 nan 8.290 nan 0.000 0.533 12 A N -0.984 121.823 122.820 -0.022 0.000 2.295 12 A HA 0.733 5.052 4.320 -0.000 0.000 0.318 12 A C 0.378 177.963 177.584 0.002 0.000 1.134 12 A CA 0.258 52.283 52.037 -0.021 0.000 0.827 12 A CB 1.454 20.423 19.000 -0.051 0.000 1.136 12 A HN 1.612 nan 8.150 nan 0.000 0.493 13 C N 1.814 121.125 119.300 0.017 0.000 2.345 13 C HA 0.801 5.260 4.460 -0.000 0.000 0.323 13 C C 0.325 175.350 174.990 0.059 0.000 1.276 13 C CA 0.072 59.116 59.018 0.043 0.000 1.543 13 C CB -0.162 27.605 27.740 0.046 0.000 2.211 13 C HN 1.174 nan 8.230 nan 0.000 0.493 14 A N 4.653 127.528 122.820 0.092 0.000 2.303 14 A HA 0.823 5.143 4.320 -0.000 0.000 0.320 14 A C -0.079 177.533 177.584 0.047 0.000 1.192 14 A CA -0.167 51.944 52.037 0.123 0.000 0.821 14 A CB 0.898 20.099 19.000 0.336 0.000 1.188 14 A HN 1.698 nan 8.150 nan 0.000 0.492 15 A N 2.062 124.847 122.820 -0.059 0.000 2.301 15 A HA 0.630 4.950 4.320 -0.000 0.000 0.298 15 A C -0.509 176.935 177.584 -0.233 0.000 1.185 15 A CA -0.335 51.570 52.037 -0.219 0.000 0.830 15 A CB 0.465 19.103 19.000 -0.603 0.000 1.112 15 A HN 1.137 nan 8.150 nan 0.000 0.508 16 V N 3.067 122.867 119.914 -0.191 0.000 2.443 16 V HA 0.445 4.564 4.120 -0.000 0.000 0.293 16 V C 0.456 176.461 176.094 -0.149 0.000 1.021 16 V CA -0.269 61.925 62.300 -0.176 0.000 0.848 16 V CB 1.650 33.363 31.823 -0.184 0.000 0.998 16 V HN 1.074 nan 8.190 nan 0.000 0.424 17 T N 0.690 115.160 114.554 -0.139 0.000 2.909 17 T HA 0.571 4.920 4.350 -0.000 0.000 0.289 17 T C 1.045 175.709 174.700 -0.060 0.000 1.005 17 T CA 0.392 62.443 62.100 -0.081 0.000 1.084 17 T CB 1.420 70.255 68.868 -0.055 0.000 0.975 17 T HN 1.991 nan 8.240 nan 0.000 0.509 18 G N 1.089 109.870 108.800 -0.033 0.000 2.221 18 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.265 18 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.265 18 G C 0.911 175.786 174.900 -0.041 0.000 1.041 18 G CA 0.071 45.155 45.100 -0.027 0.000 0.807 18 G HN 1.502 nan 8.290 nan 0.000 0.502 19 A N -0.360 122.432 122.820 -0.047 0.000 2.121 19 A HA 0.384 4.704 4.320 -0.000 0.000 0.218 19 A C 2.575 180.137 177.584 -0.038 0.000 1.154 19 A CA 1.990 53.992 52.037 -0.057 0.000 0.679 19 A CB -0.401 18.564 19.000 -0.058 0.000 0.795 19 A HN 1.570 nan 8.150 nan 0.000 0.458 20 G N -1.429 107.358 108.800 -0.022 0.000 2.534 20 G HA2 0.244 4.203 3.960 -0.000 0.000 0.217 20 G HA3 0.244 4.203 3.960 -0.000 0.000 0.217 20 G C 0.562 175.456 174.900 -0.010 0.000 1.128 20 G CA 1.117 46.210 45.100 -0.012 0.000 0.784 20 G HN 0.654 nan 8.290 nan 0.000 0.542 21 S N -2.993 112.699 115.700 -0.014 0.000 2.588 21 S HA 0.556 5.025 4.470 -0.000 0.000 0.269 21 S C 0.668 175.261 174.600 -0.011 0.000 1.157 21 S CA 0.655 58.851 58.200 -0.007 0.000 0.824 21 S CB 0.877 64.078 63.200 0.001 0.000 1.126 21 S HN 1.486 nan 8.310 nan 0.000 0.464 22 G N 2.767 111.565 108.800 -0.004 0.000 2.651 22 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.315 22 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.315 22 G C 0.923 175.814 174.900 -0.015 0.000 1.258 22 G CA 0.761 45.860 45.100 -0.001 0.000 1.002 22 G HN 1.001 nan 8.290 nan 0.000 0.551 23 I N 1.869 122.428 120.570 -0.017 0.000 2.315 23 I HA -0.027 4.143 4.170 -0.000 0.000 0.248 23 I C 3.100 179.176 176.117 -0.069 0.000 1.117 23 I CA 1.674 62.953 61.300 -0.034 0.000 1.404 23 I CB -0.731 37.253 38.000 -0.026 0.000 1.071 23 I HN 0.602 nan 8.210 nan 0.000 0.419 24 G N 1.073 109.830 108.800 -0.071 0.000 2.418 24 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 24 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 24 G C 1.625 176.453 174.900 -0.120 0.000 1.158 24 G CA 0.548 45.583 45.100 -0.107 0.000 0.771 24 G HN 0.230 nan 8.290 nan 0.000 0.545 25 L N 0.621 121.798 121.223 -0.076 0.000 2.056 25 L HA 0.085 4.425 4.340 -0.000 0.000 0.207 25 L C 2.550 179.379 176.870 -0.069 0.000 1.078 25 L CA 2.248 57.049 54.840 -0.064 0.000 0.749 25 L CB -0.614 41.425 42.059 -0.034 0.000 0.901 25 L HN 0.257 nan 8.230 nan 0.000 0.433 26 E N -0.177 119.987 120.200 -0.060 0.000 2.106 26 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 26 E C 2.165 178.714 176.600 -0.085 0.000 0.984 26 E CA 1.454 57.825 56.400 -0.048 0.000 0.806 26 E CB -0.331 29.354 29.700 -0.026 0.000 0.750 26 E HN 0.593 nan 8.360 nan 0.000 0.458 27 I N -0.313 120.158 120.570 -0.165 0.000 2.208 27 I HA -0.371 3.798 4.170 -0.000 0.000 0.245 27 I C 2.244 178.101 176.117 -0.434 0.000 1.097 27 I CA 0.878 61.969 61.300 -0.348 0.000 1.363 27 I CB -0.309 37.403 38.000 -0.481 0.000 1.051 27 I HN 0.256 nan 8.210 nan 0.000 0.413 28 C N 0.560 119.686 119.300 -0.290 0.000 2.413 28 C HA -0.168 4.292 4.460 -0.000 0.000 0.276 28 C C 2.919 177.892 174.990 -0.028 0.000 1.248 28 C CA 0.916 59.837 59.018 -0.162 0.000 1.742 28 C CB -1.256 26.423 27.740 -0.101 0.000 2.017 28 C HN 0.425 nan 8.230 nan 0.000 0.481 29 R N 0.853 121.342 120.500 -0.020 0.000 2.073 29 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 29 R C 2.435 178.781 176.300 0.076 0.000 1.134 29 R CA 1.636 57.752 56.100 0.027 0.000 0.952 29 R CB -0.549 29.759 30.300 0.014 0.000 0.850 29 R HN 0.554 nan 8.270 nan 0.000 0.433 30 A N 0.897 123.774 122.820 0.096 0.000 1.883 30 A HA -0.169 4.150 4.320 -0.000 0.000 0.217 30 A C 1.882 179.658 177.584 0.320 0.000 1.186 30 A CA 1.319 53.469 52.037 0.189 0.000 0.624 30 A CB -0.564 18.569 19.000 0.220 0.000 0.822 30 A HN 0.172 nan 8.150 nan 0.000 0.444 31 F N 0.034 119.994 119.950 0.017 0.000 2.146 31 F HA -0.004 4.523 4.527 0.000 0.000 0.298 31 F C 2.850 178.660 175.800 0.018 0.000 1.096 31 F CA 0.268 58.279 58.000 0.018 0.000 1.275 31 F CB -1.159 37.846 39.000 0.009 0.000 1.008 31 F HN 0.272 nan 8.300 nan 0.000 0.480 32 A N 0.054 123.004 122.820 0.216 0.000 1.902 32 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 32 A C 2.425 180.062 177.584 0.088 0.000 1.181 32 A CA 1.886 53.994 52.037 0.117 0.000 0.623 32 A CB -1.288 17.761 19.000 0.082 0.000 0.818 32 A HN 0.275 nan 8.150 nan 0.000 0.443 33 A N -0.786 122.089 122.820 0.092 0.000 2.070 33 A HA 0.028 4.348 4.320 -0.000 0.000 0.220 33 A C 2.046 179.668 177.584 0.063 0.000 1.159 33 A CA 1.721 53.800 52.037 0.068 0.000 0.656 33 A CB -0.455 18.585 19.000 0.066 0.000 0.800 33 A HN 0.430 nan 8.150 nan 0.000 0.453 34 S N -1.781 113.962 115.700 0.071 0.000 2.577 34 S HA 0.402 4.872 4.470 -0.000 0.000 0.219 34 S C 1.299 175.909 174.600 0.016 0.000 0.962 34 S CA 0.632 58.857 58.200 0.041 0.000 0.921 34 S CB 0.320 63.533 63.200 0.022 0.000 0.789 34 S HN 1.507 nan 8.310 nan 0.000 0.497 35 G N 1.210 110.027 108.800 0.028 0.000 2.179 35 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.220 35 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.220 35 G C 0.181 175.090 174.900 0.015 0.000 0.990 35 G CA -0.236 44.874 45.100 0.017 0.000 0.646 35 G HN 0.816 nan 8.290 nan 0.000 0.517 36 A N 0.318 123.152 122.820 0.023 0.000 2.371 36 A HA 0.783 5.103 4.320 -0.000 0.000 0.257 36 A C 0.765 178.385 177.584 0.060 0.000 1.089 36 A CA 0.019 52.076 52.037 0.033 0.000 0.794 36 A CB 0.407 19.432 19.000 0.042 0.000 1.029 36 A HN 0.494 nan 8.150 nan 0.000 0.488 37 R N -0.075 120.456 120.500 0.051 0.000 2.543 37 R HA 0.669 5.009 4.340 -0.000 0.000 0.268 37 R C -1.031 175.313 176.300 0.073 0.000 1.067 37 R CA -0.340 55.793 56.100 0.054 0.000 1.142 37 R CB 0.667 30.991 30.300 0.040 0.000 1.110 37 R HN 0.650 nan 8.270 nan 0.000 0.549 38 L N 2.161 123.421 121.223 0.062 0.000 2.431 38 L HA 0.474 4.813 4.340 -0.000 0.000 0.266 38 L C -0.822 176.073 176.870 0.042 0.000 0.978 38 L CA -0.835 54.039 54.840 0.058 0.000 0.822 38 L CB 2.131 44.219 42.059 0.048 0.000 1.310 38 L HN 0.396 nan 8.230 nan 0.000 0.409 39 I N 4.512 125.102 120.570 0.034 0.000 2.330 39 I HA 0.337 4.507 4.170 -0.000 0.000 0.286 39 I C -0.182 175.934 176.117 -0.001 0.000 1.025 39 I CA -0.289 61.033 61.300 0.037 0.000 1.197 39 I CB 1.361 39.408 38.000 0.079 0.000 1.358 39 I HN 0.432 nan 8.210 nan 0.000 0.467 40 L N 7.432 128.659 121.223 0.007 0.000 2.276 40 L HA 0.533 4.872 4.340 -0.000 0.000 0.286 40 L C -0.223 176.647 176.870 0.001 0.000 1.061 40 L CA -0.338 54.496 54.840 -0.011 0.000 0.807 40 L CB 0.951 43.007 42.059 -0.005 0.000 1.177 40 L HN 0.404 nan 8.230 nan 0.000 0.429 41 I N 3.120 123.680 120.570 -0.017 0.000 2.447 41 I HA 0.458 4.628 4.170 -0.000 0.000 0.287 41 I C -0.786 175.332 176.117 0.002 0.000 1.023 41 I CA -0.224 61.080 61.300 0.007 0.000 1.083 41 I CB 2.016 40.022 38.000 0.009 0.000 1.245 41 I HN 0.581 nan 8.210 nan 0.000 0.434 42 D N 4.056 124.466 120.400 0.017 0.000 2.654 42 D HA 0.211 4.851 4.640 -0.000 0.000 0.231 42 D C 0.205 176.519 176.300 0.025 0.000 1.239 42 D CA -0.553 53.456 54.000 0.015 0.000 0.790 42 D CB 2.288 43.091 40.800 0.006 0.000 1.480 42 D HN 0.665 nan 8.370 nan 0.000 0.442 43 R N 0.914 121.429 120.500 0.026 0.000 2.236 43 R HA 0.141 4.481 4.340 -0.000 0.000 0.208 43 R C -0.050 176.263 176.300 0.023 0.000 1.036 43 R CA 0.511 56.629 56.100 0.029 0.000 1.001 43 R CB 0.281 30.601 30.300 0.033 0.000 0.896 43 R HN 0.207 nan 8.270 nan 0.000 0.464 44 E N 0.935 121.147 120.200 0.019 0.000 2.081 44 E HA 0.246 4.596 4.350 -0.000 0.000 0.276 44 E C 0.096 176.705 176.600 0.014 0.000 0.950 44 E CA -0.101 56.308 56.400 0.016 0.000 0.776 44 E CB 1.748 31.456 29.700 0.014 0.000 1.094 44 E HN 0.303 nan 8.360 nan 0.000 0.402 45 A N 3.710 126.538 122.820 0.014 0.000 1.908 45 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 45 A C 2.148 179.739 177.584 0.011 0.000 1.181 45 A CA 2.013 54.058 52.037 0.013 0.000 0.627 45 A CB -0.352 18.655 19.000 0.013 0.000 0.818 45 A HN 0.674 nan 8.150 nan 0.000 0.445 46 A N -0.167 122.660 122.820 0.010 0.000 1.873 46 A HA 0.179 4.499 4.320 -0.000 0.000 0.215 46 A C 2.545 180.133 177.584 0.008 0.000 1.186 46 A CA 2.131 54.173 52.037 0.009 0.000 0.616 46 A CB -1.145 17.860 19.000 0.009 0.000 0.823 46 A HN 1.105 nan 8.150 nan 0.000 0.442 47 A N -0.270 122.555 122.820 0.008 0.000 1.883 47 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 47 A C 2.203 179.789 177.584 0.004 0.000 1.186 47 A CA 1.625 53.666 52.037 0.006 0.000 0.624 47 A CB -0.703 18.300 19.000 0.006 0.000 0.822 47 A HN 0.485 nan 8.150 nan 0.000 0.444 48 L N -0.651 120.576 121.223 0.006 0.000 2.079 48 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 48 L C 2.130 179.004 176.870 0.006 0.000 1.081 48 L CA 1.665 56.509 54.840 0.006 0.000 0.752 48 L CB -0.580 41.485 42.059 0.010 0.000 0.896 48 L HN 0.359 nan 8.230 nan 0.000 0.433 49 D N -0.621 119.784 120.400 0.008 0.000 2.117 49 D HA -0.182 4.458 4.640 -0.000 0.000 0.198 49 D C 2.231 178.535 176.300 0.007 0.000 0.982 49 D CA 0.950 54.954 54.000 0.008 0.000 0.828 49 D CB -0.033 40.772 40.800 0.008 0.000 0.967 49 D HN 0.079 nan 8.370 nan 0.000 0.464 50 R N 0.661 121.164 120.500 0.006 0.000 2.080 50 R HA -0.093 4.247 4.340 -0.000 0.000 0.236 50 R C 2.171 178.473 176.300 0.004 0.000 1.137 50 R CA 1.662 57.765 56.100 0.005 0.000 0.943 50 R CB -0.523 29.779 30.300 0.004 0.000 0.846 50 R HN 0.125 nan 8.270 nan 0.000 0.431 51 A N 0.297 123.118 122.820 0.002 0.000 1.873 51 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 51 A C 2.359 179.945 177.584 0.003 0.000 1.193 51 A CA 2.127 54.163 52.037 -0.001 0.000 0.629 51 A CB -1.216 17.780 19.000 -0.006 0.000 0.826 51 A HN 0.516 nan 8.150 nan 0.000 0.447 52 A N -1.287 121.536 122.820 0.005 0.000 1.940 52 A HA -0.233 4.086 4.320 -0.000 0.000 0.219 52 A C 2.167 179.756 177.584 0.009 0.000 1.176 52 A CA 1.903 53.945 52.037 0.008 0.000 0.631 52 A CB -0.587 18.419 19.000 0.010 0.000 0.814 52 A HN 0.674 nan 8.150 nan 0.000 0.446 53 Q N -0.785 119.020 119.800 0.008 0.000 2.030 53 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 53 Q C 2.188 178.193 176.000 0.009 0.000 0.986 53 Q CA 2.030 57.838 55.803 0.008 0.000 0.843 53 Q CB -0.167 28.575 28.738 0.007 0.000 0.904 53 Q HN 0.847 nan 8.270 nan 0.000 0.420 54 E N -0.099 120.106 120.200 0.008 0.000 2.106 54 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 54 E C 1.780 178.387 176.600 0.012 0.000 0.984 54 E CA 0.753 57.158 56.400 0.009 0.000 0.806 54 E CB -0.017 29.687 29.700 0.007 0.000 0.750 54 E HN 0.384 nan 8.360 nan 0.000 0.458 55 L N 0.268 121.498 121.223 0.012 0.000 2.395 55 L HA 0.116 4.456 4.340 -0.000 0.000 0.218 55 L C 1.686 178.567 176.870 0.019 0.000 1.130 55 L CA 0.284 55.134 54.840 0.016 0.000 0.826 55 L CB -0.564 41.504 42.059 0.015 0.000 0.941 55 L HN 0.391 nan 8.230 nan 0.000 0.451 56 G N 0.806 109.616 108.800 0.016 0.000 2.672 56 G HA2 -0.490 3.470 3.960 -0.000 0.000 0.324 56 G HA3 -0.490 3.470 3.960 -0.000 0.000 0.324 56 G C 1.104 176.015 174.900 0.018 0.000 1.286 56 G CA 0.783 45.892 45.100 0.016 0.000 1.004 56 G HN 0.393 nan 8.290 nan 0.000 0.548 57 A N -0.241 122.589 122.820 0.018 0.000 2.076 57 A HA 0.273 4.593 4.320 -0.000 0.000 0.220 57 A C 2.897 180.495 177.584 0.023 0.000 1.160 57 A CA 2.954 55.002 52.037 0.019 0.000 0.653 57 A CB -0.847 18.164 19.000 0.017 0.000 0.801 57 A HN 2.172 nan 8.150 nan 0.000 0.455 58 A N -0.618 122.218 122.820 0.027 0.000 2.121 58 A HA 0.239 4.558 4.320 -0.000 0.000 0.218 58 A C 0.943 178.547 177.584 0.035 0.000 1.154 58 A CA 0.797 52.854 52.037 0.034 0.000 0.679 58 A CB -0.490 18.536 19.000 0.043 0.000 0.795 58 A HN 0.305 nan 8.150 nan 0.000 0.458 59 V N 0.307 120.238 119.914 0.028 0.000 2.427 59 V HA 0.346 4.466 4.120 -0.000 0.000 0.268 59 V C 1.369 177.480 176.094 0.028 0.000 1.046 59 V CA 0.296 62.613 62.300 0.027 0.000 0.970 59 V CB 0.658 32.494 31.823 0.022 0.000 1.001 59 V HN 0.441 nan 8.190 nan 0.000 0.476 60 A N 4.365 127.205 122.820 0.033 0.000 1.984 60 A HA 0.709 5.029 4.320 -0.000 0.000 0.214 60 A C 1.020 178.624 177.584 0.033 0.000 1.173 60 A CA 0.974 53.030 52.037 0.033 0.000 0.673 60 A CB 0.151 19.174 19.000 0.038 0.000 0.830 60 A HN 1.228 nan 8.150 nan 0.000 0.453 61 A N -0.687 122.155 122.820 0.038 0.000 2.605 61 A HA 0.634 4.954 4.320 -0.000 0.000 0.294 61 A C -0.842 176.765 177.584 0.037 0.000 1.062 61 A CA -0.608 51.452 52.037 0.038 0.000 0.682 61 A CB 0.782 19.811 19.000 0.048 0.000 1.278 61 A HN 0.698 nan 8.150 nan 0.000 0.410 62 R N 0.845 121.365 120.500 0.033 0.000 2.513 62 R HA 0.821 5.161 4.340 -0.000 0.000 0.301 62 R C -1.636 174.686 176.300 0.036 0.000 0.968 62 R CA -0.461 55.657 56.100 0.030 0.000 0.872 62 R CB 1.207 31.519 30.300 0.021 0.000 1.177 62 R HN 0.490 nan 8.270 nan 0.000 0.444 63 I N 3.952 124.548 120.570 0.044 0.000 2.439 63 I HA 0.236 4.406 4.170 -0.000 0.000 0.283 63 I C -0.399 175.745 176.117 0.045 0.000 1.023 63 I CA -1.490 59.841 61.300 0.052 0.000 1.100 63 I CB 2.176 40.226 38.000 0.084 0.000 1.238 63 I HN 0.441 nan 8.210 nan 0.000 0.445 64 V N 5.862 125.797 119.914 0.035 0.000 2.421 64 V HA 0.553 4.673 4.120 -0.000 0.000 0.271 64 V C 0.586 176.703 176.094 0.039 0.000 1.031 64 V CA 0.158 62.478 62.300 0.032 0.000 1.032 64 V CB 0.357 32.195 31.823 0.024 0.000 1.009 64 V HN 0.881 nan 8.190 nan 0.000 0.477 65 A N 4.144 126.991 122.820 0.046 0.000 2.604 65 A HA 0.626 4.946 4.320 -0.000 0.000 0.295 65 A C -1.302 176.317 177.584 0.059 0.000 1.067 65 A CA -0.679 51.390 52.037 0.054 0.000 0.683 65 A CB 1.720 20.763 19.000 0.072 0.000 1.281 65 A HN 0.613 nan 8.150 nan 0.000 0.407 66 D N 1.516 121.953 120.400 0.062 0.000 2.317 66 D HA 0.346 4.986 4.640 -0.000 0.000 0.234 66 D C 1.456 177.819 176.300 0.105 0.000 1.112 66 D CA 0.205 54.248 54.000 0.071 0.000 0.840 66 D CB 1.598 42.434 40.800 0.061 0.000 1.078 66 D HN 0.738 nan 8.370 nan 0.000 0.486 67 V N 2.148 122.132 119.914 0.117 0.000 2.688 67 V HA -0.176 3.944 4.120 -0.000 0.000 0.256 67 V C 1.861 178.119 176.094 0.273 0.000 1.084 67 V CA 2.130 64.533 62.300 0.171 0.000 1.103 67 V CB -1.657 30.243 31.823 0.128 0.000 0.688 67 V HN 0.697 nan 8.190 nan 0.000 0.480 68 T N -2.690 112.000 114.554 0.226 0.000 3.085 68 T HA -0.048 4.301 4.350 -0.000 0.000 0.263 68 T C 0.782 175.652 174.700 0.283 0.000 1.127 68 T CA 0.793 63.081 62.100 0.314 0.000 1.103 68 T CB -0.504 68.481 68.868 0.194 0.000 0.921 68 T HN 0.552 nan 8.240 nan 0.000 0.510 69 D N 1.028 121.514 120.400 0.143 0.000 2.411 69 D HA 0.570 5.210 4.640 -0.000 0.000 0.225 69 D C 1.229 177.449 176.300 -0.134 0.000 1.156 69 D CA -0.094 53.901 54.000 -0.009 0.000 0.874 69 D CB 1.095 41.897 40.800 0.004 0.000 1.034 69 D HN 0.204 nan 8.370 nan 0.000 0.502 70 A N 4.207 126.729 122.820 -0.497 0.000 1.883 70 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 70 A C 1.913 179.311 177.584 -0.309 0.000 1.186 70 A CA 1.670 53.277 52.037 -0.716 0.000 0.624 70 A CB -0.510 17.640 19.000 -1.416 0.000 0.822 70 A HN 0.720 nan 8.150 nan 0.000 0.444 71 E N -0.072 119.975 120.200 -0.255 0.000 2.118 71 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 71 E C 2.076 178.620 176.600 -0.094 0.000 0.992 71 E CA 1.226 57.535 56.400 -0.152 0.000 0.804 71 E CB -0.275 29.350 29.700 -0.124 0.000 0.741 71 E HN 0.535 nan 8.360 nan 0.000 0.458 72 A N 0.903 123.684 122.820 -0.066 0.000 1.930 72 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 72 A C 2.183 179.771 177.584 0.006 0.000 1.175 72 A CA 1.400 53.425 52.037 -0.020 0.000 0.627 72 A CB -0.329 18.675 19.000 0.006 0.000 0.815 72 A HN 0.272 nan 8.150 nan 0.000 0.443 73 M N -0.431 119.185 119.600 0.027 0.000 2.086 73 M HA -0.103 4.377 4.480 -0.000 0.000 0.261 73 M C 2.208 178.481 176.300 -0.044 0.000 1.067 73 M CA 2.016 57.364 55.300 0.081 0.000 1.116 73 M CB -1.983 30.726 32.600 0.182 0.000 1.348 73 M HN 0.416 nan 8.290 nan 0.000 0.407 74 T N 1.345 115.850 114.554 -0.082 0.000 2.720 74 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 74 T C 1.897 176.502 174.700 -0.157 0.000 1.037 74 T CA 1.772 63.791 62.100 -0.135 0.000 1.144 74 T CB -0.326 68.475 68.868 -0.111 0.000 0.864 74 T HN 0.499 nan 8.240 nan 0.000 0.444 75 A N 1.275 124.030 122.820 -0.107 0.000 1.930 75 A HA 0.238 4.557 4.320 -0.000 0.000 0.217 75 A C 2.648 180.173 177.584 -0.099 0.000 1.175 75 A CA 1.687 53.670 52.037 -0.090 0.000 0.627 75 A CB -1.050 17.917 19.000 -0.055 0.000 0.815 75 A HN 0.499 nan 8.150 nan 0.000 0.443 76 A N -0.032 122.740 122.820 -0.079 0.000 1.908 76 A HA 0.125 4.445 4.320 -0.000 0.000 0.218 76 A C 2.476 179.927 177.584 -0.222 0.000 1.181 76 A CA 2.141 54.160 52.037 -0.031 0.000 0.627 76 A CB -0.940 18.145 19.000 0.142 0.000 0.818 76 A HN 1.032 nan 8.150 nan 0.000 0.445 77 A N -0.332 122.117 122.820 -0.619 0.000 1.930 77 A HA 0.235 4.554 4.320 -0.000 0.000 0.217 77 A C 2.480 179.814 177.584 -0.418 0.000 1.175 77 A CA 1.858 53.289 52.037 -1.010 0.000 0.627 77 A CB -0.911 17.391 19.000 -1.163 0.000 0.815 77 A HN 1.009 nan 8.150 nan 0.000 0.443 78 A N -0.145 122.515 122.820 -0.267 0.000 1.902 78 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 78 A C 2.032 179.556 177.584 -0.100 0.000 1.181 78 A CA 1.792 53.737 52.037 -0.153 0.000 0.623 78 A CB -0.544 18.386 19.000 -0.117 0.000 0.818 78 A HN 0.682 nan 8.150 nan 0.000 0.443 79 E N -0.021 120.129 120.200 -0.082 0.000 2.051 79 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 79 E C 2.109 178.703 176.600 -0.009 0.000 0.991 79 E CA 1.180 57.560 56.400 -0.033 0.000 0.799 79 E CB -0.286 29.407 29.700 -0.010 0.000 0.748 79 E HN 0.513 nan 8.360 nan 0.000 0.449 80 A N 1.260 124.081 122.820 0.002 0.000 1.902 80 A HA -0.176 4.143 4.320 -0.000 0.000 0.217 80 A C 2.038 179.644 177.584 0.037 0.000 1.181 80 A CA 1.438 53.517 52.037 0.071 0.000 0.623 80 A CB -0.461 18.680 19.000 0.236 0.000 0.818 80 A HN 0.247 nan 8.150 nan 0.000 0.443 81 E N -0.079 120.111 120.200 -0.016 0.000 2.204 81 E HA -0.112 4.238 4.350 -0.000 0.000 0.195 81 E C 2.214 178.805 176.600 -0.014 0.000 0.990 81 E CA 1.056 57.444 56.400 -0.019 0.000 0.821 81 E CB -0.405 29.261 29.700 -0.057 0.000 0.750 81 E HN 0.596 nan 8.360 nan 0.000 0.477 82 A N 0.577 123.386 122.820 -0.017 0.000 1.969 82 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 82 A C 2.440 180.024 177.584 -0.000 0.000 1.169 82 A CA 0.991 53.020 52.037 -0.012 0.000 0.635 82 A CB -0.113 18.877 19.000 -0.016 0.000 0.810 82 A HN 0.129 nan 8.150 nan 0.000 0.445 83 V N -1.784 118.136 119.914 0.010 0.000 2.825 83 V HA 0.450 4.570 4.120 -0.000 0.000 0.246 83 V C 0.871 176.978 176.094 0.021 0.000 1.068 83 V CA 1.203 63.513 62.300 0.018 0.000 1.088 83 V CB -0.190 31.649 31.823 0.027 0.000 0.733 83 V HN 0.743 nan 8.190 nan 0.000 0.468 84 A N 0.269 123.105 122.820 0.027 0.000 2.573 84 A HA 0.617 4.937 4.320 -0.000 0.000 0.299 84 A C -3.184 174.419 177.584 0.032 0.000 1.060 84 A CA -0.934 51.119 52.037 0.028 0.000 0.736 84 A CB 0.933 19.955 19.000 0.036 0.000 1.280 84 A HN 0.000 nan 8.150 nan 0.000 0.401 85 P HA 0.233 nan 4.420 nan 0.000 0.267 85 P C -0.252 177.072 177.300 0.040 0.000 1.209 85 P CA 0.303 63.414 63.100 0.019 0.000 0.763 85 P CB 0.792 32.494 31.700 0.003 0.000 0.816 86 V N 3.990 123.945 119.914 0.068 0.000 2.368 86 V HA 0.075 4.195 4.120 -0.000 0.000 0.266 86 V C 1.583 177.716 176.094 0.064 0.000 1.045 86 V CA 0.471 62.832 62.300 0.101 0.000 0.899 86 V CB 0.505 32.465 31.823 0.229 0.000 1.006 86 V HN 0.700 nan 8.190 nan 0.000 0.470 87 S N 4.443 120.165 115.700 0.037 0.000 2.523 87 S HA 0.430 4.900 4.470 -0.000 0.000 0.217 87 S C 0.181 174.789 174.600 0.013 0.000 0.996 87 S CA -0.111 58.096 58.200 0.011 0.000 0.921 87 S CB 0.142 63.337 63.200 -0.009 0.000 0.829 87 S HN 0.485 nan 8.310 nan 0.000 0.495 88 I N 1.797 122.386 120.570 0.032 0.000 2.533 88 I HA 0.523 4.693 4.170 -0.000 0.000 0.290 88 I C -1.568 174.576 176.117 0.045 0.000 1.056 88 I CA -0.997 60.331 61.300 0.045 0.000 1.057 88 I CB 2.357 40.392 38.000 0.057 0.000 1.240 88 I HN 0.109 nan 8.210 nan 0.000 0.423 89 L N 7.858 129.102 121.223 0.034 0.000 2.356 89 L HA 0.667 5.007 4.340 -0.000 0.000 0.277 89 L C -1.233 175.635 176.870 -0.003 0.000 0.996 89 L CA -0.444 54.370 54.840 -0.044 0.000 0.822 89 L CB 1.869 43.896 42.059 -0.054 0.000 1.256 89 L HN 0.314 nan 8.230 nan 0.000 0.413 90 V N 4.731 124.616 119.914 -0.049 0.000 2.357 90 V HA 0.415 4.535 4.120 -0.000 0.000 0.284 90 V C -0.230 175.812 176.094 -0.086 0.000 1.018 90 V CA -0.532 61.738 62.300 -0.050 0.000 0.841 90 V CB 1.349 33.106 31.823 -0.111 0.000 0.991 90 V HN 0.800 nan 8.190 nan 0.000 0.437 91 N N 2.685 121.355 118.700 -0.051 0.000 2.645 91 N HA 0.228 4.968 4.740 -0.000 0.000 0.233 91 N C 0.549 176.035 175.510 -0.041 0.000 1.058 91 N CA -0.129 52.894 53.050 -0.045 0.000 0.942 91 N CB 1.031 39.508 38.487 -0.017 0.000 1.210 91 N HN 0.604 nan 8.380 nan 0.000 0.512 92 S N 1.225 116.893 115.700 -0.052 0.000 2.650 92 S HA 0.310 4.780 4.470 -0.000 0.000 0.240 92 S C 0.178 174.763 174.600 -0.025 0.000 1.007 92 S CA -0.560 57.613 58.200 -0.044 0.000 0.984 92 S CB 0.168 63.326 63.200 -0.069 0.000 0.910 92 S HN 0.565 nan 8.310 nan 0.000 0.509 93 A N 1.074 123.884 122.820 -0.018 0.000 2.350 93 A HA 0.692 5.012 4.320 -0.000 0.000 0.293 93 A C 0.559 178.148 177.584 0.008 0.000 1.231 93 A CA 0.087 52.123 52.037 -0.000 0.000 0.883 93 A CB -0.268 18.738 19.000 0.009 0.000 1.133 93 A HN 0.586 nan 8.150 nan 0.000 0.533 94 G N 1.139 109.952 108.800 0.022 0.000 2.704 94 G HA2 0.663 4.622 3.960 -0.000 0.000 0.293 94 G HA3 0.663 4.622 3.960 -0.000 0.000 0.293 94 G C -0.865 174.075 174.900 0.066 0.000 1.421 94 G CA -0.272 44.854 45.100 0.044 0.000 0.870 94 G HN 1.389 nan 8.290 nan 0.000 0.492 95 I N -2.296 118.332 120.570 0.096 0.000 3.095 95 I HA 0.957 5.127 4.170 -0.000 0.000 0.310 95 I C -0.451 175.743 176.117 0.128 0.000 1.196 95 I CA -1.545 59.804 61.300 0.081 0.000 0.985 95 I CB 2.524 40.552 38.000 0.048 0.000 1.250 95 I HN 0.904 nan 8.210 nan 0.000 0.446 96 A N 3.206 126.032 122.820 0.010 0.000 2.398 96 A HA 0.889 5.209 4.320 -0.000 0.000 0.301 96 A C -1.042 176.523 177.584 -0.032 0.000 1.041 96 A CA -0.739 51.233 52.037 -0.108 0.000 0.711 96 A CB 1.558 20.249 19.000 -0.514 0.000 1.240 96 A HN 0.628 nan 8.150 nan 0.000 0.420 97 R N 2.265 122.794 120.500 0.047 0.000 2.513 97 R HA 0.431 4.770 4.340 -0.000 0.000 0.301 97 R C -1.124 175.297 176.300 0.201 0.000 0.968 97 R CA -0.630 55.532 56.100 0.104 0.000 0.872 97 R CB 1.466 31.828 30.300 0.103 0.000 1.177 97 R HN 0.734 nan 8.270 nan 0.000 0.444 98 L N 4.524 125.837 121.223 0.149 0.000 2.367 98 L HA 0.273 4.613 4.340 -0.000 0.000 0.275 98 L C 0.139 177.167 176.870 0.264 0.000 1.129 98 L CA 0.004 54.938 54.840 0.158 0.000 0.839 98 L CB 0.075 42.193 42.059 0.097 0.000 1.133 98 L HN 0.736 nan 8.230 nan 0.000 0.453 99 H N -0.523 118.634 119.070 0.146 0.000 3.123 99 H HA 0.386 4.942 4.556 -0.000 0.000 0.346 99 H C -1.699 173.748 175.328 0.199 0.000 1.138 99 H CA -1.137 55.003 56.048 0.153 0.000 1.273 99 H CB 0.896 30.744 29.762 0.144 0.000 1.926 99 H HN 0.331 nan 8.280 nan 0.000 0.524 100 D N 1.942 122.457 120.400 0.191 0.000 2.350 100 D HA 0.268 4.908 4.640 -0.000 0.000 0.249 100 D C 1.199 177.568 176.300 0.114 0.000 1.119 100 D CA 0.349 54.427 54.000 0.130 0.000 0.886 100 D CB 1.676 42.560 40.800 0.141 0.000 1.195 100 D HN 0.782 nan 8.370 nan 0.000 0.437 101 A N 2.806 125.631 122.820 0.009 0.000 1.883 101 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 101 A C 2.038 179.660 177.584 0.064 0.000 1.186 101 A CA 1.187 53.263 52.037 0.065 0.000 0.624 101 A CB -0.579 18.398 19.000 -0.038 0.000 0.822 101 A HN 0.647 nan 8.150 nan 0.000 0.444 102 L N -0.788 120.444 121.223 0.015 0.000 2.478 102 L HA -0.006 4.334 4.340 -0.000 0.000 0.223 102 L C 1.196 178.088 176.870 0.036 0.000 1.140 102 L CA 0.498 55.343 54.840 0.009 0.000 0.842 102 L CB -0.139 41.913 42.059 -0.012 0.000 0.953 102 L HN 0.283 nan 8.230 nan 0.000 0.452 103 E N -0.304 119.941 120.200 0.074 0.000 2.569 103 E HA 0.147 4.497 4.350 -0.000 0.000 0.205 103 E C -0.068 176.601 176.600 0.114 0.000 1.006 103 E CA 0.031 56.481 56.400 0.083 0.000 0.985 103 E CB 0.578 30.331 29.700 0.087 0.000 1.060 103 E HN 0.125 nan 8.360 nan 0.000 0.460 104 T N 1.636 116.268 114.554 0.131 0.000 2.761 104 T HA 0.046 4.395 4.350 -0.000 0.000 0.296 104 T C 0.079 174.809 174.700 0.050 0.000 0.934 104 T CA -0.300 61.875 62.100 0.125 0.000 1.091 104 T CB 1.229 70.205 68.868 0.180 0.000 0.896 104 T HN -0.031 nan 8.240 nan 0.000 0.515 105 D N 2.564 122.984 120.400 0.032 0.000 2.425 105 D HA -0.011 4.629 4.640 -0.000 0.000 0.247 105 D C 0.667 176.986 176.300 0.033 0.000 1.147 105 D CA -0.315 53.701 54.000 0.026 0.000 0.879 105 D CB 0.977 41.792 40.800 0.025 0.000 1.179 105 D HN 0.413 nan 8.370 nan 0.000 0.456 106 D N 3.240 123.661 120.400 0.036 0.000 2.133 106 D HA -0.187 4.453 4.640 -0.000 0.000 0.195 106 D C 1.742 178.102 176.300 0.100 0.000 0.997 106 D CA 1.516 55.552 54.000 0.060 0.000 0.840 106 D CB -0.209 40.613 40.800 0.037 0.000 0.947 106 D HN 0.544 nan 8.370 nan 0.000 0.452 107 A N 0.226 123.084 122.820 0.064 0.000 1.933 107 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 107 A C 2.362 179.974 177.584 0.047 0.000 1.175 107 A CA 2.040 54.112 52.037 0.058 0.000 0.628 107 A CB -0.863 18.160 19.000 0.040 0.000 0.814 107 A HN 0.224 nan 8.150 nan 0.000 0.444 108 T N -1.231 113.338 114.554 0.024 0.000 2.674 108 T HA -0.189 4.161 4.350 -0.000 0.000 0.265 108 T C 1.606 176.281 174.700 -0.042 0.000 1.039 108 T CA 1.221 63.302 62.100 -0.033 0.000 1.150 108 T CB -0.361 68.441 68.868 -0.110 0.000 0.864 108 T HN 0.704 nan 8.240 nan 0.000 0.427 109 W N 2.529 123.727 121.300 -0.171 0.000 2.317 109 W HA -0.188 4.472 4.660 -0.000 0.000 0.318 109 W C 2.147 178.642 176.519 -0.040 0.000 1.227 109 W CA 1.270 58.551 57.345 -0.108 0.000 1.269 109 W CB -0.313 29.103 29.460 -0.073 0.000 1.155 109 W HN 0.098 nan 8.180 nan 0.000 0.484 110 R N 0.264 120.854 120.500 0.150 0.000 2.081 110 R HA -0.197 4.143 4.340 -0.000 0.000 0.235 110 R C 2.204 178.491 176.300 -0.023 0.000 1.131 110 R CA 1.824 57.973 56.100 0.081 0.000 0.960 110 R CB -1.250 29.128 30.300 0.130 0.000 0.856 110 R HN 0.481 nan 8.270 nan 0.000 0.436 111 Q N 0.561 120.350 119.800 -0.017 0.000 2.046 111 Q HA -0.087 4.252 4.340 -0.000 0.000 0.200 111 Q C 2.017 177.986 176.000 -0.053 0.000 0.975 111 Q CA 1.422 57.216 55.803 -0.015 0.000 0.836 111 Q CB 0.158 28.898 28.738 0.003 0.000 0.896 111 Q HN 0.083 nan 8.270 nan 0.000 0.428 112 V N 1.126 120.979 119.914 -0.100 0.000 2.287 112 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 112 V C 2.539 178.518 176.094 -0.193 0.000 1.053 112 V CA 1.722 63.949 62.300 -0.121 0.000 1.027 112 V CB -0.537 31.210 31.823 -0.127 0.000 0.646 112 V HN 0.470 nan 8.190 nan 0.000 0.447 113 M N -0.248 119.165 119.600 -0.312 0.000 2.117 113 M HA -0.129 4.351 4.480 -0.000 0.000 0.262 113 M C 2.457 178.662 176.300 -0.159 0.000 1.065 113 M CA 2.230 57.352 55.300 -0.298 0.000 1.114 113 M CB -1.537 30.841 32.600 -0.370 0.000 1.361 113 M HN 0.419 nan 8.290 nan 0.000 0.408 114 A N 0.024 122.791 122.820 -0.089 0.000 1.883 114 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 114 A C 2.444 180.021 177.584 -0.012 0.000 1.186 114 A CA 2.164 54.193 52.037 -0.013 0.000 0.624 114 A CB -0.979 18.049 19.000 0.048 0.000 0.822 114 A HN 0.314 nan 8.150 nan 0.000 0.444 115 V N 0.464 120.368 119.914 -0.017 0.000 2.302 115 V HA -0.179 3.941 4.120 -0.000 0.000 0.243 115 V C 2.185 178.257 176.094 -0.037 0.000 1.036 115 V CA 2.052 64.352 62.300 -0.001 0.000 1.020 115 V CB -1.003 30.826 31.823 0.011 0.000 0.657 115 V HN 0.524 nan 8.190 nan 0.000 0.453 116 N N -0.165 118.491 118.700 -0.073 0.000 2.270 116 N HA -0.068 4.672 4.740 -0.000 0.000 0.181 116 N C 1.418 176.851 175.510 -0.129 0.000 1.016 116 N CA 1.236 54.225 53.050 -0.102 0.000 0.870 116 N CB 0.011 38.409 38.487 -0.148 0.000 0.979 116 N HN 0.391 nan 8.380 nan 0.000 0.431 117 V N 0.152 119.973 119.914 -0.155 0.000 2.870 117 V HA 0.048 4.168 4.120 -0.000 0.000 0.232 117 V C 1.270 177.228 176.094 -0.227 0.000 1.161 117 V CA 0.603 62.796 62.300 -0.178 0.000 1.204 117 V CB -0.359 31.344 31.823 -0.201 0.000 1.003 117 V HN -0.022 nan 8.190 nan 0.000 0.499 118 D N 1.649 121.879 120.400 -0.283 0.000 2.123 118 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 118 D C 2.115 177.992 176.300 -0.706 0.000 0.992 118 D CA 1.847 55.512 54.000 -0.559 0.000 0.833 118 D CB -0.679 39.905 40.800 -0.360 0.000 0.954 118 D HN 0.449 nan 8.370 nan 0.000 0.455 119 G N 0.692 109.344 108.800 -0.247 0.000 2.422 119 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 119 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 119 G C 1.559 176.452 174.900 -0.013 0.000 1.146 119 G CA 0.821 45.915 45.100 -0.010 0.000 0.769 119 G HN 0.240 nan 8.290 nan 0.000 0.547 120 M N -0.848 118.716 119.600 -0.060 0.000 2.175 120 M HA 0.091 4.571 4.480 -0.000 0.000 0.264 120 M C 2.232 178.544 176.300 0.019 0.000 1.063 120 M CA 1.224 56.517 55.300 -0.011 0.000 1.119 120 M CB -0.141 32.442 32.600 -0.028 0.000 1.377 120 M HN 0.206 nan 8.290 nan 0.000 0.415 121 F N 0.166 119.972 119.950 -0.239 0.000 2.084 121 F HA -0.158 4.368 4.527 -0.001 0.000 0.296 121 F C 1.450 177.252 175.800 0.004 0.000 1.111 121 F CA 1.723 59.593 58.000 -0.217 0.000 1.224 121 F CB -0.864 37.868 39.000 -0.447 0.000 0.991 121 F HN 0.240 nan 8.300 nan 0.000 0.471 122 W N 0.291 121.598 121.300 0.012 0.000 2.318 122 W HA -0.211 4.449 4.660 -0.000 0.000 0.313 122 W C 2.630 179.120 176.519 -0.048 0.000 1.221 122 W CA 0.788 58.089 57.345 -0.074 0.000 1.266 122 W CB -0.999 28.486 29.460 0.042 0.000 1.150 122 W HN 0.100 nan 8.180 nan 0.000 0.496 123 A N 0.184 123.159 122.820 0.259 0.000 1.902 123 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 123 A C 1.980 179.725 177.584 0.268 0.000 1.181 123 A CA 2.103 54.313 52.037 0.288 0.000 0.623 123 A CB -1.043 18.076 19.000 0.198 0.000 0.818 123 A HN 0.209 nan 8.150 nan 0.000 0.443 124 S N -0.950 114.830 115.700 0.132 0.000 2.368 124 S HA -0.130 4.340 4.470 -0.000 0.000 0.224 124 S C 2.082 176.806 174.600 0.207 0.000 1.029 124 S CA 1.224 59.531 58.200 0.178 0.000 0.988 124 S CB -0.305 62.980 63.200 0.142 0.000 0.838 124 S HN 0.650 nan 8.310 nan 0.000 0.462 125 R N 1.144 121.619 120.500 -0.041 0.000 2.081 125 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 125 R C 2.367 178.680 176.300 0.022 0.000 1.131 125 R CA 1.306 57.379 56.100 -0.045 0.000 0.960 125 R CB -0.438 29.665 30.300 -0.330 0.000 0.856 125 R HN 0.385 nan 8.270 nan 0.000 0.436 126 A N 0.240 123.078 122.820 0.031 0.000 1.841 126 A HA -0.121 4.199 4.320 -0.000 0.000 0.214 126 A C 1.909 179.399 177.584 -0.157 0.000 1.195 126 A CA 1.197 53.189 52.037 -0.074 0.000 0.611 126 A CB -0.701 18.249 19.000 -0.084 0.000 0.835 126 A HN 0.372 nan 8.150 nan 0.000 0.443 127 F N 0.107 120.050 119.950 -0.011 0.000 2.456 127 F HA 0.123 4.649 4.527 -0.000 0.000 0.298 127 F C 2.518 178.275 175.800 -0.072 0.000 1.104 127 F CA 0.741 58.725 58.000 -0.025 0.000 1.435 127 F CB -0.343 38.659 39.000 0.003 0.000 1.078 127 F HN 0.298 nan 8.300 nan 0.000 0.546 128 G N -0.406 108.438 108.800 0.074 0.000 2.464 128 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 128 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 128 G C 1.724 176.391 174.900 -0.388 0.000 1.138 128 G CA 0.315 45.295 45.100 -0.200 0.000 0.793 128 G HN 0.202 nan 8.290 nan 0.000 0.539 129 R N 0.563 120.925 120.500 -0.230 0.000 2.112 129 R HA -0.152 4.188 4.340 -0.000 0.000 0.242 129 R C 2.742 178.917 176.300 -0.209 0.000 1.137 129 R CA 1.984 57.955 56.100 -0.214 0.000 0.944 129 R CB -0.406 29.817 30.300 -0.127 0.000 0.857 129 R HN 0.279 nan 8.270 nan 0.000 0.435 130 A N 0.344 123.070 122.820 -0.158 0.000 1.968 130 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 130 A C 2.215 179.720 177.584 -0.131 0.000 1.169 130 A CA 1.384 53.347 52.037 -0.123 0.000 0.638 130 A CB -0.360 18.588 19.000 -0.086 0.000 0.812 130 A HN 0.381 nan 8.150 nan 0.000 0.446 131 M N -0.648 118.860 119.600 -0.154 0.000 2.080 131 M HA -0.155 4.324 4.480 -0.000 0.000 0.260 131 M C 2.099 178.264 176.300 -0.225 0.000 1.068 131 M CA 1.621 56.824 55.300 -0.163 0.000 1.109 131 M CB -0.598 31.902 32.600 -0.166 0.000 1.342 131 M HN 0.236 nan 8.290 nan 0.000 0.405 132 V N 0.508 120.198 119.914 -0.374 0.000 2.343 132 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 132 V C 2.668 178.633 176.094 -0.215 0.000 1.051 132 V CA 1.997 64.061 62.300 -0.394 0.000 1.036 132 V CB -1.304 30.125 31.823 -0.656 0.000 0.654 132 V HN 0.535 nan 8.190 nan 0.000 0.451 133 A N 0.035 122.748 122.820 -0.178 0.000 1.902 133 A HA -0.224 4.095 4.320 -0.000 0.000 0.217 133 A C 2.352 179.885 177.584 -0.085 0.000 1.181 133 A CA 1.776 53.747 52.037 -0.110 0.000 0.623 133 A CB -0.488 18.456 19.000 -0.094 0.000 0.818 133 A HN 0.519 nan 8.150 nan 0.000 0.443 134 R N -1.522 118.926 120.500 -0.087 0.000 2.235 134 R HA 0.101 4.440 4.340 -0.000 0.000 0.213 134 R C 1.306 177.571 176.300 -0.060 0.000 1.059 134 R CA 0.571 56.632 56.100 -0.064 0.000 0.997 134 R CB -0.254 30.011 30.300 -0.058 0.000 0.884 134 R HN 0.751 nan 8.270 nan 0.000 0.462 135 G N 0.314 109.068 108.800 -0.076 0.000 2.147 135 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 135 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 135 G C -0.179 174.693 174.900 -0.046 0.000 1.005 135 G CA 0.150 45.216 45.100 -0.057 0.000 0.713 135 G HN 0.595 nan 8.290 nan 0.000 0.515 136 A N -1.368 121.417 122.820 -0.058 0.000 2.540 136 A HA 1.087 5.407 4.320 -0.000 0.000 0.297 136 A C 0.194 177.750 177.584 -0.047 0.000 1.056 136 A CA 0.414 52.425 52.037 -0.043 0.000 0.700 136 A CB 1.437 20.416 19.000 -0.036 0.000 1.280 136 A HN 2.261 nan 8.150 nan 0.000 0.398 137 G N -0.676 108.106 108.800 -0.029 0.000 2.338 137 G HA2 0.798 4.758 3.960 -0.000 0.000 0.295 137 G HA3 0.798 4.758 3.960 -0.000 0.000 0.295 137 G C -1.096 173.805 174.900 0.002 0.000 1.461 137 G CA 0.360 45.449 45.100 -0.019 0.000 0.817 137 G HN 2.199 nan 8.290 nan 0.000 0.556 138 A N -0.001 122.825 122.820 0.011 0.000 2.427 138 A HA 0.828 5.147 4.320 -0.000 0.000 0.298 138 A C -0.879 176.733 177.584 0.047 0.000 1.036 138 A CA -0.504 51.543 52.037 0.017 0.000 0.701 138 A CB 1.063 20.048 19.000 -0.024 0.000 1.250 138 A HN 0.858 nan 8.150 nan 0.000 0.412 139 I N 2.203 122.814 120.570 0.068 0.000 2.433 139 I HA 0.494 4.664 4.170 -0.000 0.000 0.292 139 I C -0.843 175.306 176.117 0.054 0.000 1.001 139 I CA -1.026 60.322 61.300 0.079 0.000 1.119 139 I CB 2.187 40.266 38.000 0.131 0.000 1.289 139 I HN 0.315 nan 8.210 nan 0.000 0.438 140 V N 5.608 125.554 119.914 0.054 0.000 2.407 140 V HA 0.378 4.498 4.120 -0.000 0.000 0.291 140 V C -0.389 175.717 176.094 0.020 0.000 1.018 140 V CA -0.787 61.538 62.300 0.042 0.000 0.842 140 V CB 1.434 33.307 31.823 0.082 0.000 0.996 140 V HN 0.626 nan 8.190 nan 0.000 0.426 141 N N 4.279 122.983 118.700 0.005 0.000 2.430 141 N HA 0.408 5.148 4.740 -0.000 0.000 0.292 141 N C -0.656 174.848 175.510 -0.010 0.000 1.051 141 N CA -0.612 52.435 53.050 -0.003 0.000 0.917 141 N CB 2.288 40.774 38.487 -0.002 0.000 1.164 141 N HN 0.419 nan 8.380 nan 0.000 0.484 142 L N 2.649 123.865 121.223 -0.012 0.000 2.401 142 L HA 0.218 4.558 4.340 -0.000 0.000 0.283 142 L C 1.482 178.354 176.870 0.002 0.000 1.151 142 L CA 0.264 55.099 54.840 -0.009 0.000 0.942 142 L CB -0.601 41.450 42.059 -0.013 0.000 1.283 142 L HN 0.606 nan 8.230 nan 0.000 0.442 143 G N 2.581 111.401 108.800 0.033 0.000 2.679 143 G HA2 0.331 4.291 3.960 -0.000 0.000 0.202 143 G HA3 0.331 4.291 3.960 -0.000 0.000 0.202 143 G C -0.321 174.635 174.900 0.093 0.000 1.566 143 G CA -0.063 45.129 45.100 0.153 0.000 1.074 143 G HN 0.514 nan 8.290 nan 0.000 0.564 144 S N -2.373 113.451 115.700 0.207 0.000 2.597 144 S HA 0.186 4.656 4.470 -0.000 0.000 0.274 144 S C 0.868 175.479 174.600 0.018 0.000 1.132 144 S CA 0.257 58.462 58.200 0.009 0.000 0.835 144 S CB 0.832 63.971 63.200 -0.103 0.000 1.092 144 S HN 0.927 nan 8.310 nan 0.000 0.457 145 M N 1.792 121.336 119.600 -0.093 0.000 2.435 145 M HA 0.053 4.533 4.480 -0.000 0.000 0.262 145 M C 1.163 177.390 176.300 -0.121 0.000 1.065 145 M CA 1.973 57.209 55.300 -0.106 0.000 1.076 145 M CB -0.655 31.797 32.600 -0.247 0.000 1.403 145 M HN 0.342 nan 8.290 nan 0.000 0.454 146 S N 0.938 116.543 115.700 -0.157 0.000 2.555 146 S HA 0.097 4.567 4.470 -0.000 0.000 0.230 146 S C 1.813 176.272 174.600 -0.235 0.000 0.978 146 S CA 0.808 58.921 58.200 -0.145 0.000 0.934 146 S CB -0.317 62.867 63.200 -0.027 0.000 0.766 146 S HN 0.804 nan 8.310 nan 0.000 0.533 147 G N 0.722 109.316 108.800 -0.344 0.000 2.712 147 G HA2 0.007 3.967 3.960 -0.000 0.000 0.212 147 G HA3 0.007 3.967 3.960 -0.000 0.000 0.212 147 G C 1.097 175.828 174.900 -0.282 0.000 1.142 147 G CA 0.681 45.403 45.100 -0.631 0.000 0.789 147 G HN 0.477 nan 8.290 nan 0.000 0.535 148 T N 0.184 114.693 114.554 -0.076 0.000 3.085 148 T HA 0.294 4.644 4.350 -0.000 0.000 0.241 148 T C 0.651 175.361 174.700 0.017 0.000 0.988 148 T CA 0.702 62.816 62.100 0.023 0.000 1.117 148 T CB 0.223 69.139 68.868 0.080 0.000 0.978 148 T HN 0.296 nan 8.240 nan 0.000 0.454 149 I N -1.068 119.513 120.570 0.017 0.000 3.436 149 I HA 0.785 4.955 4.170 -0.000 0.000 0.300 149 I C -1.099 175.038 176.117 0.034 0.000 1.131 149 I CA -1.632 59.700 61.300 0.053 0.000 1.001 149 I CB 0.969 39.045 38.000 0.127 0.000 1.305 149 I HN -0.261 nan 8.210 nan 0.000 0.494 150 V N 2.421 122.381 119.914 0.077 0.000 2.448 150 V HA 0.424 4.544 4.120 -0.000 0.000 0.295 150 V C -0.019 176.140 176.094 0.109 0.000 1.025 150 V CA -0.744 61.606 62.300 0.083 0.000 0.859 150 V CB 1.042 32.930 31.823 0.108 0.000 0.988 150 V HN 0.750 nan 8.190 nan 0.000 0.431 151 N N 4.327 123.063 118.700 0.059 0.000 2.381 151 N HA 0.335 5.075 4.740 -0.000 0.000 0.241 151 N C -0.177 175.420 175.510 0.145 0.000 1.279 151 N CA -0.044 53.036 53.050 0.051 0.000 0.896 151 N CB 0.795 39.262 38.487 -0.034 0.000 1.118 151 N HN 0.736 nan 8.380 nan 0.000 0.438 152 R N -0.101 120.519 120.500 0.200 0.000 2.707 152 R HA 0.400 4.740 4.340 -0.000 0.000 0.272 152 R C -2.684 173.768 176.300 0.254 0.000 1.011 152 R CA -1.405 54.794 56.100 0.165 0.000 0.893 152 R CB 1.813 32.218 30.300 0.175 0.000 1.233 152 R HN 0.227 nan 8.270 nan 0.000 0.464 153 P HA -0.057 nan 4.420 nan 0.000 0.257 153 P C -0.481 176.537 177.300 -0.469 0.000 1.241 153 P CA 0.383 63.408 63.100 -0.126 0.000 0.816 153 P CB 0.433 32.069 31.700 -0.107 0.000 1.150 154 Q N 0.876 120.530 119.800 -0.243 0.000 2.392 154 Q HA 0.092 4.432 4.340 -0.000 0.000 0.262 154 Q C -1.115 174.648 176.000 -0.394 0.000 1.003 154 Q CA 0.349 55.968 55.803 -0.307 0.000 0.888 154 Q CB 0.235 28.979 28.738 0.010 0.000 1.260 154 Q HN -0.002 nan 8.270 nan 0.000 0.435 155 F N 0.072 120.040 119.950 0.030 0.000 2.469 155 F HA 0.630 5.156 4.527 -0.000 0.000 0.332 155 F C 0.173 175.900 175.800 -0.121 0.000 1.103 155 F CA -1.034 56.946 58.000 -0.034 0.000 0.979 155 F CB 2.102 41.072 39.000 -0.049 0.000 1.137 155 F HN 0.742 nan 8.300 nan 0.000 0.463 156 A N 0.921 123.766 122.820 0.041 0.000 3.330 156 A HA 0.379 4.699 4.320 -0.000 0.000 0.256 156 A C 0.689 178.286 177.584 0.022 0.000 1.185 156 A CA 0.048 52.034 52.037 -0.086 0.000 0.940 156 A CB -0.518 18.522 19.000 0.067 0.000 1.397 156 A HN 0.690 nan 8.150 nan 0.000 0.678 157 S N 0.167 115.817 115.700 -0.084 0.000 2.423 157 S HA -0.175 4.295 4.470 -0.000 0.000 0.231 157 S C 2.040 176.823 174.600 0.303 0.000 1.014 157 S CA 1.786 60.096 58.200 0.182 0.000 0.965 157 S CB -0.606 62.725 63.200 0.219 0.000 0.785 157 S HN 1.519 nan 8.310 nan 0.000 0.495 158 S N 0.681 116.631 115.700 0.418 0.000 2.382 158 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 158 S C 1.726 176.239 174.600 -0.145 0.000 1.027 158 S CA 0.960 59.044 58.200 -0.192 0.000 0.991 158 S CB -1.091 61.971 63.200 -0.231 0.000 0.823 158 S HN 0.583 nan 8.310 nan 0.000 0.469 159 Y N 2.376 122.644 120.300 -0.053 0.000 2.163 159 Y HA -0.052 4.498 4.550 -0.000 0.000 0.288 159 Y C 2.448 178.278 175.900 -0.117 0.000 1.136 159 Y CA 1.596 59.641 58.100 -0.092 0.000 1.147 159 Y CB -0.366 38.067 38.460 -0.045 0.000 0.987 159 Y HN 0.132 nan 8.280 nan 0.000 0.509 160 M N -0.154 119.444 119.600 -0.003 0.000 2.086 160 M HA -0.162 4.317 4.480 -0.000 0.000 0.261 160 M C 2.497 178.697 176.300 -0.166 0.000 1.067 160 M CA 1.740 56.987 55.300 -0.089 0.000 1.116 160 M CB -1.994 30.620 32.600 0.022 0.000 1.348 160 M HN 0.391 nan 8.290 nan 0.000 0.407 161 A N 0.939 123.697 122.820 -0.104 0.000 1.902 161 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 161 A C 2.491 179.940 177.584 -0.224 0.000 1.181 161 A CA 2.655 54.630 52.037 -0.103 0.000 0.623 161 A CB -1.012 17.997 19.000 0.015 0.000 0.818 161 A HN 0.637 nan 8.150 nan 0.000 0.443 162 S N -0.572 114.932 115.700 -0.326 0.000 2.383 162 S HA -0.129 4.341 4.470 -0.000 0.000 0.227 162 S C 1.806 176.190 174.600 -0.360 0.000 1.026 162 S CA 1.351 59.345 58.200 -0.343 0.000 0.981 162 S CB -0.194 62.786 63.200 -0.366 0.000 0.818 162 S HN 0.440 nan 8.310 nan 0.000 0.472 163 K N 1.321 121.439 120.400 -0.469 0.000 2.167 163 K HA 0.179 4.499 4.320 -0.000 0.000 0.203 163 K C 2.376 178.629 176.600 -0.578 0.000 1.052 163 K CA 1.022 56.987 56.287 -0.536 0.000 0.956 163 K CB -1.256 30.847 32.500 -0.662 0.000 0.735 163 K HN 0.511 nan 8.250 nan 0.000 0.451 164 G N 1.568 110.117 108.800 -0.419 0.000 2.446 164 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 164 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 164 G C 1.708 176.485 174.900 -0.205 0.000 1.168 164 G CA 1.344 46.265 45.100 -0.300 0.000 0.771 164 G HN 0.363 nan 8.290 nan 0.000 0.551 165 A N -0.014 122.693 122.820 -0.188 0.000 1.902 165 A HA 0.072 4.391 4.320 -0.000 0.000 0.217 165 A C 2.619 180.128 177.584 -0.124 0.000 1.181 165 A CA 1.850 53.799 52.037 -0.147 0.000 0.623 165 A CB -0.658 18.248 19.000 -0.158 0.000 0.818 165 A HN 0.273 nan 8.150 nan 0.000 0.443 166 V N -0.169 119.660 119.914 -0.141 0.000 2.343 166 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 166 V C 2.303 178.435 176.094 0.064 0.000 1.051 166 V CA 2.301 64.568 62.300 -0.055 0.000 1.036 166 V CB -1.163 30.629 31.823 -0.053 0.000 0.654 166 V HN 0.734 nan 8.190 nan 0.000 0.451 167 H N -1.011 117.994 119.070 -0.108 0.000 2.353 167 H HA -0.160 4.396 4.556 0.000 0.000 0.300 167 H C 2.502 177.781 175.328 -0.082 0.000 1.090 167 H CA 1.317 57.312 56.048 -0.087 0.000 1.327 167 H CB 0.149 29.862 29.762 -0.082 0.000 1.383 167 H HN 0.362 nan 8.280 nan 0.000 0.508 168 Q N 0.802 120.625 119.800 0.039 0.000 2.172 168 Q HA -0.081 4.259 4.340 -0.000 0.000 0.200 168 Q C 2.520 178.485 176.000 -0.058 0.000 0.964 168 Q CA 0.513 56.302 55.803 -0.023 0.000 0.855 168 Q CB -0.212 28.499 28.738 -0.045 0.000 0.918 168 Q HN 0.497 nan 8.270 nan 0.000 0.444 169 L N 0.563 121.746 121.223 -0.065 0.000 2.012 169 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 169 L C 2.034 178.858 176.870 -0.077 0.000 1.073 169 L CA 1.552 56.343 54.840 -0.082 0.000 0.748 169 L CB -0.460 41.558 42.059 -0.069 0.000 0.891 169 L HN 0.166 nan 8.230 nan 0.000 0.431 170 T N -0.083 114.442 114.554 -0.049 0.000 2.635 170 T HA -0.260 4.090 4.350 -0.000 0.000 0.267 170 T C 1.912 176.567 174.700 -0.076 0.000 1.040 170 T CA 2.061 64.130 62.100 -0.052 0.000 1.156 170 T CB -0.251 68.592 68.868 -0.043 0.000 0.863 170 T HN 0.399 nan 8.240 nan 0.000 0.430 171 R N 0.782 121.240 120.500 -0.071 0.000 2.092 171 R HA 0.119 4.459 4.340 -0.000 0.000 0.231 171 R C 2.830 179.070 176.300 -0.101 0.000 1.119 171 R CA 1.135 57.189 56.100 -0.075 0.000 0.970 171 R CB -0.454 29.812 30.300 -0.057 0.000 0.864 171 R HN 0.365 nan 8.270 nan 0.000 0.440 172 A N 1.172 123.922 122.820 -0.117 0.000 1.902 172 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 172 A C 2.137 179.581 177.584 -0.234 0.000 1.181 172 A CA 1.180 53.128 52.037 -0.149 0.000 0.623 172 A CB -0.519 18.392 19.000 -0.147 0.000 0.818 172 A HN 0.173 nan 8.150 nan 0.000 0.443 173 L N -0.934 120.110 121.223 -0.298 0.000 2.109 173 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 173 L C 3.109 179.768 176.870 -0.352 0.000 1.086 173 L CA 0.831 55.336 54.840 -0.558 0.000 0.760 173 L CB -0.679 41.005 42.059 -0.625 0.000 0.910 173 L HN 0.447 nan 8.230 nan 0.000 0.437 174 A N 0.539 123.265 122.820 -0.156 0.000 1.892 174 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 174 A C 2.532 180.087 177.584 -0.049 0.000 1.188 174 A CA 2.213 54.216 52.037 -0.056 0.000 0.631 174 A CB -0.756 18.210 19.000 -0.056 0.000 0.822 174 A HN 0.419 nan 8.150 nan 0.000 0.447 175 A N -0.837 121.932 122.820 -0.086 0.000 1.898 175 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 175 A C 2.030 179.589 177.584 -0.043 0.000 1.181 175 A CA 1.769 53.771 52.037 -0.058 0.000 0.620 175 A CB -0.503 18.458 19.000 -0.065 0.000 0.819 175 A HN 0.672 nan 8.150 nan 0.000 0.442 176 E N -1.632 118.496 120.200 -0.120 0.000 2.106 176 E HA -0.179 4.170 4.350 -0.000 0.000 0.192 176 E C 1.239 177.910 176.600 0.118 0.000 0.984 176 E CA 1.249 57.592 56.400 -0.095 0.000 0.806 176 E CB -0.079 29.434 29.700 -0.312 0.000 0.750 176 E HN 0.780 nan 8.360 nan 0.000 0.458 177 W N -0.638 120.670 121.300 0.013 0.000 3.103 177 W HA 0.448 5.108 4.660 -0.001 0.000 0.325 177 W C 1.820 178.340 176.519 0.001 0.000 1.170 177 W CA -0.038 57.313 57.345 0.010 0.000 1.712 177 W CB -0.501 28.968 29.460 0.014 0.000 1.068 177 W HN 0.139 nan 8.180 nan 0.000 0.592 178 A N 0.974 123.902 122.820 0.181 0.000 1.892 178 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 178 A C 2.369 180.005 177.584 0.086 0.000 1.188 178 A CA 2.416 54.513 52.037 0.099 0.000 0.631 178 A CB -1.273 17.752 19.000 0.042 0.000 0.822 178 A HN 0.233 nan 8.150 nan 0.000 0.447 179 G N -1.425 107.428 108.800 0.089 0.000 2.559 179 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.216 179 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.216 179 G C 1.412 176.349 174.900 0.061 0.000 1.126 179 G CA 0.594 45.735 45.100 0.067 0.000 0.778 179 G HN 0.556 nan 8.290 nan 0.000 0.543 180 R N -0.579 119.966 120.500 0.076 0.000 2.586 180 R HA 0.313 4.653 4.340 -0.000 0.000 0.336 180 R C 1.401 177.710 176.300 0.015 0.000 1.060 180 R CA 0.327 56.447 56.100 0.033 0.000 1.079 180 R CB 0.477 30.784 30.300 0.013 0.000 1.317 180 R HN 0.231 nan 8.270 nan 0.000 0.568 181 G N 0.727 109.551 108.800 0.039 0.000 2.153 181 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.252 181 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.252 181 G C 0.016 174.931 174.900 0.024 0.000 0.994 181 G CA 0.196 45.311 45.100 0.025 0.000 0.698 181 G HN 0.168 nan 8.290 nan 0.000 0.521 182 V N 1.161 121.113 119.914 0.063 0.000 2.347 182 V HA 0.497 4.617 4.120 -0.000 0.000 0.280 182 V C 0.822 176.998 176.094 0.137 0.000 1.021 182 V CA -0.814 61.538 62.300 0.086 0.000 0.847 182 V CB 1.275 33.145 31.823 0.078 0.000 0.990 182 V HN 0.389 nan 8.190 nan 0.000 0.444 183 R N 3.287 123.834 120.500 0.079 0.000 2.404 183 R HA 0.745 5.085 4.340 -0.000 0.000 0.291 183 R C -1.210 175.135 176.300 0.074 0.000 1.025 183 R CA -0.566 55.566 56.100 0.053 0.000 0.991 183 R CB 1.795 32.093 30.300 -0.003 0.000 1.053 183 R HN 0.511 nan 8.270 nan 0.000 0.479 184 V N 3.331 123.276 119.914 0.052 0.000 2.524 184 V HA 0.361 4.480 4.120 -0.000 0.000 0.297 184 V C -0.600 175.490 176.094 -0.007 0.000 1.035 184 V CA -0.944 61.383 62.300 0.045 0.000 0.867 184 V CB 1.612 33.468 31.823 0.055 0.000 1.004 184 V HN 0.800 nan 8.190 nan 0.000 0.426 185 N N 2.164 120.855 118.700 -0.015 0.000 2.455 185 N HA 0.863 5.603 4.740 -0.000 0.000 0.278 185 N C -0.809 174.675 175.510 -0.043 0.000 1.291 185 N CA -0.458 52.569 53.050 -0.040 0.000 0.780 185 N CB 2.861 41.321 38.487 -0.045 0.000 1.520 185 N HN 0.784 nan 8.380 nan 0.000 0.486 186 A N 0.916 123.688 122.820 -0.079 0.000 2.386 186 A HA 0.679 4.999 4.320 -0.000 0.000 0.311 186 A C -0.670 176.853 177.584 -0.101 0.000 1.068 186 A CA -0.585 51.392 52.037 -0.099 0.000 0.743 186 A CB 0.857 19.751 19.000 -0.177 0.000 1.258 186 A HN 0.537 nan 8.150 nan 0.000 0.429 187 L N 1.348 122.535 121.223 -0.059 0.000 2.350 187 L HA 0.564 4.904 4.340 -0.000 0.000 0.275 187 L C 0.664 177.492 176.870 -0.070 0.000 1.099 187 L CA -0.320 54.491 54.840 -0.047 0.000 0.808 187 L CB 1.646 43.700 42.059 -0.007 0.000 1.149 187 L HN 0.795 nan 8.230 nan 0.000 0.442 188 A N 4.735 127.512 122.820 -0.073 0.000 2.786 188 A HA 0.613 4.933 4.320 -0.000 0.000 0.346 188 A C -2.501 175.056 177.584 -0.045 0.000 1.265 188 A CA -1.450 50.569 52.037 -0.031 0.000 0.858 188 A CB -0.133 18.850 19.000 -0.028 0.000 1.118 188 A HN 0.336 nan 8.150 nan 0.000 0.482 189 P HA 0.316 nan 4.420 nan 0.000 0.274 189 P C 0.946 178.138 177.300 -0.180 0.000 1.231 189 P CA 0.181 63.228 63.100 -0.088 0.000 0.790 189 P CB 1.156 32.814 31.700 -0.069 0.000 0.951 190 G N 0.515 109.195 108.800 -0.200 0.000 2.485 190 G HA2 0.138 4.098 3.960 -0.000 0.000 0.260 190 G HA3 0.138 4.098 3.960 -0.000 0.000 0.260 190 G C -0.835 173.801 174.900 -0.440 0.000 1.459 190 G CA -0.273 44.603 45.100 -0.374 0.000 1.060 190 G HN 0.332 nan 8.290 nan 0.000 0.546 191 Y N -0.615 119.506 120.300 -0.298 0.000 2.544 191 Y HA 0.338 4.888 4.550 -0.000 0.000 0.330 191 Y C 0.607 176.438 175.900 -0.115 0.000 1.136 191 Y CA 0.049 57.974 58.100 -0.291 0.000 1.417 191 Y CB 0.707 38.948 38.460 -0.365 0.000 1.229 191 Y HN 0.042 nan 8.280 nan 0.000 0.532 192 V N 2.795 122.754 119.914 0.077 0.000 2.604 192 V HA 0.558 4.678 4.120 -0.000 0.000 0.305 192 V C 0.016 176.187 176.094 0.128 0.000 1.043 192 V CA -1.538 60.809 62.300 0.079 0.000 0.888 192 V CB 1.734 33.575 31.823 0.031 0.000 0.995 192 V HN 0.855 nan 8.190 nan 0.000 0.429 193 A N 3.646 126.550 122.820 0.138 0.000 2.899 193 A HA 0.519 4.839 4.320 -0.000 0.000 0.287 193 A C 0.742 178.393 177.584 0.111 0.000 1.715 193 A CA 0.445 52.578 52.037 0.160 0.000 1.393 193 A CB -0.880 18.206 19.000 0.145 0.000 1.070 193 A HN 1.046 nan 8.150 nan 0.000 0.587 194 T N -1.945 112.677 114.554 0.113 0.000 2.762 194 T HA 0.526 4.876 4.350 -0.000 0.000 0.272 194 T C 0.879 175.630 174.700 0.086 0.000 0.982 194 T CA -0.065 62.082 62.100 0.078 0.000 1.013 194 T CB 0.892 69.793 68.868 0.055 0.000 1.309 194 T HN 0.256 nan 8.240 nan 0.000 0.572 195 E N 0.116 120.351 120.200 0.060 0.000 2.001 195 E HA -0.133 4.216 4.350 -0.000 0.000 0.195 195 E C 2.233 178.872 176.600 0.066 0.000 1.002 195 E CA 1.863 58.297 56.400 0.056 0.000 0.819 195 E CB -0.453 29.269 29.700 0.037 0.000 0.769 195 E HN 0.683 nan 8.360 nan 0.000 0.454 196 M N -0.372 119.257 119.600 0.049 0.000 2.168 196 M HA -0.340 4.140 4.480 -0.000 0.000 0.248 196 M C 1.357 177.703 176.300 0.077 0.000 1.086 196 M CA 2.632 57.955 55.300 0.038 0.000 1.070 196 M CB -0.306 32.300 32.600 0.009 0.000 1.332 196 M HN 0.240 nan 8.290 nan 0.000 0.399 197 T N -0.257 114.374 114.554 0.127 0.000 3.044 197 T HA 0.135 4.485 4.350 -0.000 0.000 0.237 197 T C 1.566 176.465 174.700 0.332 0.000 1.001 197 T CA 0.661 62.901 62.100 0.233 0.000 1.160 197 T CB -0.204 68.801 68.868 0.229 0.000 0.889 197 T HN 0.354 nan 8.240 nan 0.000 0.442 198 L N 0.664 122.048 121.223 0.269 0.000 2.265 198 L HA 0.039 4.378 4.340 -0.000 0.000 0.215 198 L C 2.099 179.052 176.870 0.138 0.000 1.117 198 L CA 0.829 55.814 54.840 0.241 0.000 0.782 198 L CB -0.290 41.844 42.059 0.126 0.000 0.914 198 L HN 0.064 nan 8.230 nan 0.000 0.441 199 K N -0.069 120.402 120.400 0.119 0.000 2.555 199 K HA 0.042 4.361 4.320 -0.000 0.000 0.193 199 K C 0.609 177.256 176.600 0.078 0.000 1.032 199 K CA 0.697 57.028 56.287 0.073 0.000 1.004 199 K CB -0.036 32.499 32.500 0.058 0.000 0.804 199 K HN 0.229 nan 8.250 nan 0.000 0.496 200 M N 0.904 120.584 119.600 0.134 0.000 3.231 200 M HA 0.196 4.676 4.480 -0.000 0.000 0.231 200 M C 0.245 176.551 176.300 0.010 0.000 1.136 200 M CA -0.044 55.306 55.300 0.084 0.000 0.990 200 M CB 0.539 33.244 32.600 0.174 0.000 1.291 200 M HN -0.010 nan 8.290 nan 0.000 0.565 201 R N -0.652 119.839 120.500 -0.016 0.000 2.519 201 R HA 0.206 4.546 4.340 -0.000 0.000 0.375 201 R C -0.620 175.615 176.300 -0.109 0.000 0.926 201 R CA -0.217 55.831 56.100 -0.086 0.000 1.166 201 R CB 0.270 30.442 30.300 -0.215 0.000 1.626 201 R HN 0.389 nan 8.270 nan 0.000 0.529 202 E N 2.423 122.577 120.200 -0.077 0.000 2.320 202 E HA -0.209 4.141 4.350 -0.000 0.000 0.234 202 E C -1.102 175.463 176.600 -0.058 0.000 1.183 202 E CA 0.670 57.040 56.400 -0.049 0.000 0.713 202 E CB -1.200 28.486 29.700 -0.023 0.000 1.226 202 E HN 0.484 nan 8.360 nan 0.000 0.382 203 R N -2.805 117.652 120.500 -0.071 0.000 2.208 203 R HA -0.070 4.269 4.340 -0.000 0.000 0.356 203 R C -2.413 173.809 176.300 -0.130 0.000 1.020 203 R CA 0.260 56.305 56.100 -0.090 0.000 0.600 203 R CB -0.908 29.339 30.300 -0.089 0.000 1.967 203 R HN 0.124 nan 8.270 nan 0.000 0.450 204 P HA -0.173 nan 4.420 nan 0.000 0.223 204 P C 1.327 178.551 177.300 -0.127 0.000 1.151 204 P CA 1.074 64.105 63.100 -0.115 0.000 0.787 204 P CB 0.126 31.774 31.700 -0.087 0.000 0.788 205 E N 0.032 120.156 120.200 -0.127 0.000 2.110 205 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 205 E C 1.522 177.993 176.600 -0.215 0.000 0.988 205 E CA 0.993 57.316 56.400 -0.128 0.000 0.804 205 E CB -0.944 28.699 29.700 -0.096 0.000 0.745 205 E HN 0.072 nan 8.360 nan 0.000 0.458 206 L N 0.549 121.570 121.223 -0.337 0.000 1.955 206 L HA -0.145 4.195 4.340 -0.000 0.000 0.213 206 L C 2.506 178.687 176.870 -1.149 0.000 1.072 206 L CA 1.905 56.319 54.840 -0.710 0.000 0.755 206 L CB -1.188 40.382 42.059 -0.815 0.000 0.888 206 L HN 0.140 nan 8.230 nan 0.000 0.432 207 F N 0.175 119.495 119.950 -1.051 0.000 2.120 207 F HA -0.256 4.271 4.527 -0.000 0.000 0.300 207 F C 2.536 178.138 175.800 -0.330 0.000 1.095 207 F CA 1.740 59.280 58.000 -0.767 0.000 1.249 207 F CB -0.233 38.490 39.000 -0.462 0.000 0.995 207 F HN 0.243 nan 8.300 nan 0.000 0.480 208 E N -1.050 119.115 120.200 -0.059 0.000 2.110 208 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 208 E C 2.109 178.726 176.600 0.028 0.000 0.988 208 E CA 1.720 58.126 56.400 0.009 0.000 0.804 208 E CB -0.301 29.393 29.700 -0.010 0.000 0.745 208 E HN 0.355 nan 8.360 nan 0.000 0.458 209 T N 0.398 114.941 114.554 -0.018 0.000 2.708 209 T HA -0.163 4.187 4.350 -0.000 0.000 0.266 209 T C 1.280 176.139 174.700 0.264 0.000 1.037 209 T CA 1.121 63.277 62.100 0.093 0.000 1.146 209 T CB -0.305 68.615 68.868 0.086 0.000 0.865 209 T HN 0.274 nan 8.240 nan 0.000 0.435 210 W N 1.615 122.886 121.300 -0.049 0.000 2.318 210 W HA -0.006 4.654 4.660 0.000 0.000 0.313 210 W C 2.119 178.705 176.519 0.111 0.000 1.221 210 W CA 0.336 57.651 57.345 -0.051 0.000 1.266 210 W CB -1.447 27.616 29.460 -0.662 0.000 1.150 210 W HN 0.270 nan 8.180 nan 0.000 0.496 211 L N -0.693 120.710 121.223 0.301 0.000 2.156 211 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 211 L C 2.033 179.053 176.870 0.250 0.000 1.095 211 L CA 1.740 56.736 54.840 0.260 0.000 0.770 211 L CB -0.958 41.232 42.059 0.218 0.000 0.914 211 L HN -0.075 nan 8.230 nan 0.000 0.439 212 D N 0.047 120.574 120.400 0.211 0.000 2.219 212 D HA -0.216 4.424 4.640 -0.000 0.000 0.205 212 D C 1.997 178.436 176.300 0.232 0.000 0.970 212 D CA 0.887 54.991 54.000 0.173 0.000 0.851 212 D CB 0.171 41.025 40.800 0.090 0.000 0.943 212 D HN 0.050 nan 8.370 nan 0.000 0.488 213 M N -0.174 119.586 119.600 0.268 0.000 2.561 213 M HA 0.177 4.657 4.480 -0.000 0.000 0.238 213 M C -0.357 176.073 176.300 0.217 0.000 1.131 213 M CA 0.488 55.911 55.300 0.206 0.000 1.046 213 M CB 0.563 33.247 32.600 0.140 0.000 1.532 213 M HN -0.270 nan 8.290 nan 0.000 0.497 214 T N 0.803 115.570 114.554 0.354 0.000 2.788 214 T HA 0.286 4.636 4.350 -0.000 0.000 0.296 214 T C -2.052 172.667 174.700 0.032 0.000 1.009 214 T CA -1.305 60.920 62.100 0.209 0.000 0.949 214 T CB 1.520 70.567 68.868 0.298 0.000 0.946 214 T HN -0.016 nan 8.240 nan 0.000 0.453 215 P HA -0.105 nan 4.420 nan 0.000 0.216 215 P C 1.526 178.739 177.300 -0.145 0.000 1.154 215 P CA 1.349 64.101 63.100 -0.580 0.000 0.865 215 P CB 0.049 31.235 31.700 -0.856 0.000 0.789 216 M N -2.721 116.827 119.600 -0.087 0.000 2.557 216 M HA 0.071 4.551 4.480 -0.000 0.000 0.259 216 M C 1.161 177.491 176.300 0.050 0.000 1.086 216 M CA 1.232 56.525 55.300 -0.013 0.000 1.096 216 M CB -0.773 31.822 32.600 -0.008 0.000 1.424 216 M HN 0.059 nan 8.290 nan 0.000 0.488 217 G N 2.801 111.656 108.800 0.091 0.000 2.198 217 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 217 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 217 G C 0.005 174.987 174.900 0.137 0.000 1.025 217 G CA 0.744 45.924 45.100 0.134 0.000 0.769 217 G HN 0.620 nan 8.290 nan 0.000 0.507 218 R N -2.260 118.325 120.500 0.142 0.000 2.692 218 R HA 0.666 5.006 4.340 -0.000 0.000 0.269 218 R C -0.137 176.266 176.300 0.170 0.000 1.030 218 R CA -0.634 55.558 56.100 0.153 0.000 0.882 218 R CB 0.257 30.624 30.300 0.111 0.000 1.250 218 R HN 0.214 nan 8.270 nan 0.000 0.465 219 C N 1.339 120.759 119.300 0.199 0.000 2.657 219 C HA 0.514 4.974 4.460 -0.000 0.000 0.404 219 C C 1.418 176.484 174.990 0.127 0.000 1.291 219 C CA 0.494 59.626 59.018 0.189 0.000 2.218 219 C CB 0.603 28.488 27.740 0.242 0.000 2.687 219 C HN 0.826 nan 8.230 nan 0.000 0.634 220 G N 1.463 110.321 108.800 0.096 0.000 2.539 220 G HA2 0.407 4.367 3.960 -0.000 0.000 0.258 220 G HA3 0.407 4.367 3.960 -0.000 0.000 0.258 220 G C -0.431 174.508 174.900 0.064 0.000 1.202 220 G CA -0.154 44.982 45.100 0.061 0.000 0.851 220 G HN 0.749 nan 8.290 nan 0.000 0.556 221 E N 1.317 121.545 120.200 0.047 0.000 2.277 221 E HA 0.181 4.531 4.350 -0.000 0.000 0.274 221 E C -1.521 175.098 176.600 0.030 0.000 1.022 221 E CA -1.989 54.436 56.400 0.043 0.000 0.853 221 E CB 1.733 31.453 29.700 0.034 0.000 1.086 221 E HN 0.104 nan 8.360 nan 0.000 0.397 222 P HA -0.208 nan 4.420 nan 0.000 0.216 222 P C 1.359 178.666 177.300 0.011 0.000 1.150 222 P CA 1.738 64.847 63.100 0.015 0.000 0.843 222 P CB 0.166 31.873 31.700 0.012 0.000 0.787 223 S N -0.481 115.227 115.700 0.014 0.000 2.419 223 S HA -0.203 4.267 4.470 -0.000 0.000 0.235 223 S C 1.820 176.429 174.600 0.015 0.000 1.019 223 S CA 1.201 59.410 58.200 0.015 0.000 0.982 223 S CB -1.126 62.082 63.200 0.014 0.000 0.789 223 S HN 0.273 nan 8.310 nan 0.000 0.490 224 E N 0.569 120.777 120.200 0.013 0.000 2.152 224 E HA -0.000 4.350 4.350 -0.000 0.000 0.192 224 E C 1.790 178.397 176.600 0.012 0.000 0.983 224 E CA 0.835 57.240 56.400 0.008 0.000 0.818 224 E CB -0.131 29.572 29.700 0.006 0.000 0.758 224 E HN 0.468 nan 8.360 nan 0.000 0.467 225 I N 1.109 121.686 120.570 0.013 0.000 2.333 225 I HA -0.121 4.049 4.170 -0.000 0.000 0.246 225 I C 2.487 178.623 176.117 0.031 0.000 1.106 225 I CA 0.871 62.180 61.300 0.015 0.000 1.411 225 I CB -1.479 36.522 38.000 0.002 0.000 1.082 225 I HN -0.019 nan 8.210 nan 0.000 0.420 226 A N 1.108 123.943 122.820 0.025 0.000 1.940 226 A HA -0.132 4.187 4.320 -0.000 0.000 0.219 226 A C 2.558 180.207 177.584 0.108 0.000 1.176 226 A CA 2.049 54.112 52.037 0.043 0.000 0.631 226 A CB -0.778 18.231 19.000 0.016 0.000 0.814 226 A HN 0.405 nan 8.150 nan 0.000 0.446 227 A N -0.278 122.587 122.820 0.076 0.000 1.933 227 A HA 0.179 4.499 4.320 -0.000 0.000 0.218 227 A C 2.470 180.121 177.584 0.112 0.000 1.175 227 A CA 2.001 54.081 52.037 0.073 0.000 0.628 227 A CB -0.883 18.123 19.000 0.009 0.000 0.814 227 A HN 1.024 nan 8.150 nan 0.000 0.444 228 A N -0.183 122.701 122.820 0.106 0.000 1.898 228 A HA 0.235 4.555 4.320 -0.000 0.000 0.216 228 A C 2.491 180.209 177.584 0.224 0.000 1.181 228 A CA 1.818 53.952 52.037 0.162 0.000 0.620 228 A CB -0.969 18.090 19.000 0.099 0.000 0.819 228 A HN 1.014 nan 8.150 nan 0.000 0.442 229 A N -0.313 122.617 122.820 0.183 0.000 1.908 229 A HA -0.075 4.244 4.320 -0.000 0.000 0.218 229 A C 2.119 179.902 177.584 0.332 0.000 1.181 229 A CA 1.802 53.972 52.037 0.221 0.000 0.627 229 A CB -0.636 18.464 19.000 0.166 0.000 0.818 229 A HN 0.688 nan 8.150 nan 0.000 0.445 230 L N -1.252 120.196 121.223 0.374 0.000 2.017 230 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 230 L C 2.169 179.149 176.870 0.182 0.000 1.073 230 L CA 2.386 57.379 54.840 0.255 0.000 0.745 230 L CB -1.001 41.200 42.059 0.236 0.000 0.894 230 L HN 0.441 nan 8.230 nan 0.000 0.432 231 F N 0.193 120.216 119.950 0.123 0.000 2.043 231 F HA -0.295 4.231 4.527 -0.001 0.000 0.297 231 F C 2.123 178.003 175.800 0.133 0.000 1.118 231 F CA 2.305 60.414 58.000 0.181 0.000 1.202 231 F CB -0.788 38.293 39.000 0.135 0.000 0.965 231 F HN 0.094 nan 8.300 nan 0.000 0.482 232 L N -0.116 120.984 121.223 -0.205 0.000 2.131 232 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 232 L C 2.685 179.434 176.870 -0.202 0.000 1.092 232 L CA 1.057 55.697 54.840 -0.333 0.000 0.759 232 L CB -1.133 40.874 42.059 -0.085 0.000 0.903 232 L HN 0.317 nan 8.230 nan 0.000 0.435 233 A N -0.435 122.329 122.820 -0.093 0.000 2.066 233 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 233 A C 1.505 178.981 177.584 -0.180 0.000 1.157 233 A CA 0.914 52.884 52.037 -0.112 0.000 0.670 233 A CB -0.340 18.564 19.000 -0.160 0.000 0.804 233 A HN 0.468 nan 8.150 nan 0.000 0.453 234 S N -1.349 114.246 115.700 -0.176 0.000 2.693 234 S HA 0.474 4.944 4.470 -0.000 0.000 0.276 234 S C -2.048 172.462 174.600 -0.149 0.000 1.192 234 S CA -1.156 56.960 58.200 -0.140 0.000 0.994 234 S CB 1.004 64.189 63.200 -0.025 0.000 1.012 234 S HN -0.002 nan 8.310 nan 0.000 0.550 235 P HA 0.097 nan 4.420 nan 0.000 0.226 235 P C 1.339 178.551 177.300 -0.146 0.000 1.153 235 P CA 1.187 64.209 63.100 -0.130 0.000 0.777 235 P CB -0.254 31.372 31.700 -0.124 0.000 0.794 236 A N 0.518 123.232 122.820 -0.177 0.000 1.978 236 A HA -0.094 4.226 4.320 -0.000 0.000 0.220 236 A C 1.993 179.554 177.584 -0.038 0.000 1.170 236 A CA 1.824 53.781 52.037 -0.133 0.000 0.636 236 A CB -1.344 17.552 19.000 -0.173 0.000 0.810 236 A HN 0.235 nan 8.150 nan 0.000 0.448 237 A N 0.239 122.899 122.820 -0.267 0.000 2.476 237 A HA 0.383 4.703 4.320 -0.000 0.000 0.263 237 A C 1.786 179.290 177.584 -0.134 0.000 1.342 237 A CA 0.797 52.614 52.037 -0.366 0.000 0.926 237 A CB -0.831 17.702 19.000 -0.778 0.000 1.019 237 A HN 0.813 nan 8.150 nan 0.000 0.515 238 S N -1.349 114.322 115.700 -0.049 0.000 2.442 238 S HA -0.180 4.290 4.470 -0.000 0.000 0.236 238 S C 1.238 175.906 174.600 0.113 0.000 1.007 238 S CA 1.227 59.431 58.200 0.007 0.000 0.965 238 S CB -0.515 62.685 63.200 -0.000 0.000 0.773 238 S HN 0.599 nan 8.310 nan 0.000 0.504 239 Y N 1.679 121.965 120.300 -0.022 0.000 2.571 239 Y HA 0.504 5.055 4.550 0.002 0.000 0.275 239 Y C -0.220 175.682 175.900 0.004 0.000 1.179 239 Y CA -1.204 56.896 58.100 -0.001 0.000 1.242 239 Y CB 0.373 38.844 38.460 0.017 0.000 1.126 239 Y HN 0.063 nan 8.280 nan 0.000 0.524 240 V N 0.916 120.818 119.914 -0.021 0.000 2.328 240 V HA 0.442 4.562 4.120 -0.000 0.000 0.278 240 V C 0.009 176.045 176.094 -0.097 0.000 1.021 240 V CA -0.304 61.954 62.300 -0.070 0.000 0.838 240 V CB 1.223 33.018 31.823 -0.047 0.000 0.999 240 V HN 0.181 nan 8.190 nan 0.000 0.447 241 T N 2.993 117.477 114.554 -0.117 0.000 2.956 241 T HA 0.588 4.938 4.350 -0.000 0.000 0.312 241 T C 0.647 175.297 174.700 -0.083 0.000 1.151 241 T CA 0.627 62.676 62.100 -0.086 0.000 1.024 241 T CB 1.388 70.215 68.868 -0.070 0.000 1.140 241 T HN 1.446 nan 8.240 nan 0.000 0.473 242 G N 2.139 110.900 108.800 -0.064 0.000 2.155 242 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.257 242 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.257 242 G C 0.372 175.230 174.900 -0.070 0.000 0.983 242 G CA 0.344 45.404 45.100 -0.067 0.000 0.676 242 G HN 1.294 nan 8.290 nan 0.000 0.528 243 A N 0.133 122.914 122.820 -0.065 0.000 2.354 243 A HA 0.684 5.004 4.320 -0.000 0.000 0.269 243 A C 0.347 177.877 177.584 -0.090 0.000 1.109 243 A CA -0.190 51.812 52.037 -0.058 0.000 0.800 243 A CB 0.413 19.399 19.000 -0.023 0.000 1.045 243 A HN 0.606 nan 8.150 nan 0.000 0.489 244 I N 3.218 123.720 120.570 -0.114 0.000 2.354 244 I HA 0.210 4.379 4.170 -0.000 0.000 0.286 244 I C -0.513 175.533 176.117 -0.118 0.000 1.007 244 I CA -0.537 60.643 61.300 -0.199 0.000 1.167 244 I CB 0.772 38.588 38.000 -0.306 0.000 1.320 244 I HN 0.528 nan 8.210 nan 0.000 0.458 245 L N 7.015 128.186 121.223 -0.087 0.000 2.255 245 L HA 0.632 4.972 4.340 -0.000 0.000 0.289 245 L C 0.501 177.349 176.870 -0.038 0.000 1.046 245 L CA -0.256 54.569 54.840 -0.025 0.000 0.816 245 L CB 0.919 43.004 42.059 0.043 0.000 1.197 245 L HN 0.661 nan 8.230 nan 0.000 0.427 246 A N 4.960 127.760 122.820 -0.033 0.000 2.492 246 A HA 0.514 4.834 4.320 -0.000 0.000 0.254 246 A C -0.207 177.362 177.584 -0.025 0.000 1.091 246 A CA -0.205 51.814 52.037 -0.030 0.000 0.768 246 A CB 0.088 19.076 19.000 -0.020 0.000 1.028 246 A HN 0.630 nan 8.150 nan 0.000 0.498 247 V N 4.132 124.028 119.914 -0.030 0.000 2.383 247 V HA 0.247 4.367 4.120 -0.000 0.000 0.261 247 V C -0.661 175.411 176.094 -0.037 0.000 0.987 247 V CA -0.003 62.281 62.300 -0.026 0.000 0.853 247 V CB 0.569 32.384 31.823 -0.014 0.000 1.095 247 V HN 1.037 nan 8.190 nan 0.000 0.461 248 D N 0.804 121.184 120.400 -0.033 0.000 2.636 248 D HA 0.213 4.852 4.640 -0.000 0.000 0.270 248 D C 1.303 177.607 176.300 0.007 0.000 1.430 248 D CA 0.288 54.268 54.000 -0.032 0.000 0.796 248 D CB 0.449 41.225 40.800 -0.039 0.000 1.117 248 D HN 0.562 nan 8.370 nan 0.000 0.480 249 G N 0.226 109.019 108.800 -0.011 0.000 2.187 249 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.261 249 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.261 249 G C 1.253 176.108 174.900 -0.075 0.000 1.000 249 G CA 0.718 45.806 45.100 -0.020 0.000 0.718 249 G HN 1.514 nan 8.290 nan 0.000 0.519 250 G N -2.095 106.654 108.800 -0.084 0.000 2.157 250 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.239 250 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.239 250 G C 0.860 175.658 174.900 -0.170 0.000 0.982 250 G CA 1.203 46.196 45.100 -0.180 0.000 0.650 250 G HN 1.447 nan 8.290 nan 0.000 0.527 251 Y N 2.174 122.388 120.300 -0.143 0.000 2.165 251 Y HA -0.156 4.394 4.550 -0.001 0.000 0.286 251 Y C 2.984 178.870 175.900 -0.022 0.000 1.155 251 Y CA 3.184 61.245 58.100 -0.065 0.000 1.164 251 Y CB -0.199 38.228 38.460 -0.055 0.000 0.978 251 Y HN 0.508 nan 8.280 nan 0.000 0.513 252 T N -3.127 111.533 114.554 0.177 0.000 3.148 252 T HA 0.020 4.370 4.350 -0.000 0.000 0.253 252 T C 1.680 176.403 174.700 0.038 0.000 1.134 252 T CA 0.742 62.919 62.100 0.128 0.000 1.051 252 T CB -0.598 68.332 68.868 0.102 0.000 0.959 252 T HN 0.144 nan 8.240 nan 0.000 0.525 253 V N -0.515 119.371 119.914 -0.046 0.000 2.488 253 V HA 0.104 4.224 4.120 -0.000 0.000 0.246 253 V C 1.474 177.588 176.094 0.034 0.000 1.046 253 V CA 0.387 62.644 62.300 -0.072 0.000 1.053 253 V CB -0.413 31.282 31.823 -0.214 0.000 0.679 253 V HN 0.534 nan 8.190 nan 0.000 0.458 254 W N 0.000 121.259 121.300 -0.068 0.000 2.388 254 W HA 0.000 4.660 4.660 0.000 0.000 0.303 254 W CA 0.000 57.295 57.345 -0.083 0.000 1.226 254 W CB 0.000 29.380 29.460 -0.133 0.000 1.126 254 W HN 0.000 nan 8.180 nan 0.000 0.535