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 2wdz_1_A 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 0.000 176.130 176.300 -0.283 0.000 1.140 1 M CA 0.000 55.147 55.300 -0.255 0.000 0.988 1 M CB 0.000 32.440 32.600 -0.267 0.000 1.302 2 D N 2.963 123.188 120.400 -0.293 0.000 2.472 2 D HA 0.358 4.995 4.640 -0.004 0.000 0.234 2 D C 0.111 176.298 176.300 -0.188 0.000 1.088 2 D CA 0.050 53.943 54.000 -0.178 0.000 0.882 2 D CB 0.451 41.199 40.800 -0.088 0.000 1.037 2 D HN 0.552 nan 8.370 nan 0.000 0.520 3 Y N 1.639 121.926 120.300 -0.022 0.000 2.497 3 Y HA 0.035 4.582 4.550 -0.006 0.000 0.292 3 Y C 2.274 178.207 175.900 0.055 0.000 1.137 3 Y CA 0.683 58.775 58.100 -0.013 0.000 1.285 3 Y CB 0.127 38.602 38.460 0.026 0.000 0.991 3 Y HN 0.296 nan 8.280 nan 0.000 0.556 4 R N -0.611 119.998 120.500 0.183 0.000 2.236 4 R HA -0.035 4.303 4.340 -0.004 0.000 0.208 4 R C 1.227 177.612 176.300 0.142 0.000 1.036 4 R CA 1.628 57.827 56.100 0.165 0.000 1.001 4 R CB -0.090 30.277 30.300 0.111 0.000 0.896 4 R HN 0.384 nan 8.270 nan 0.000 0.464 5 T N -4.087 110.512 114.554 0.075 0.000 3.111 5 T HA 0.095 4.442 4.350 -0.004 0.000 0.284 5 T C 1.293 175.982 174.700 -0.018 0.000 0.983 5 T CA -0.238 61.893 62.100 0.052 0.000 0.900 5 T CB 0.504 69.383 68.868 0.018 0.000 1.132 5 T HN -0.095 nan 8.240 nan 0.000 0.531 6 V N 0.878 120.719 119.914 -0.121 0.000 2.490 6 V HA 0.018 4.135 4.120 -0.004 0.000 0.250 6 V C 1.435 177.328 176.094 -0.335 0.000 1.061 6 V CA 1.622 63.734 62.300 -0.314 0.000 1.064 6 V CB -0.784 30.739 31.823 -0.500 0.000 0.670 6 V HN 0.652 nan 8.190 nan 0.000 0.461 7 F N 0.027 120.008 119.950 0.052 0.000 2.797 7 F HA 0.285 4.809 4.527 -0.006 0.000 0.302 7 F C 1.402 177.206 175.800 0.007 0.000 1.130 7 F CA -0.153 57.882 58.000 0.058 0.000 1.387 7 F CB -0.231 38.832 39.000 0.105 0.000 1.107 7 F HN -0.013 nan 8.300 nan 0.000 0.577 8 R N 0.848 121.406 120.500 0.098 0.000 2.560 8 R HA 0.364 4.702 4.340 -0.004 0.000 0.270 8 R C 0.303 176.583 176.300 -0.034 0.000 1.074 8 R CA -0.267 55.858 56.100 0.042 0.000 1.140 8 R CB 0.742 31.059 30.300 0.029 0.000 1.073 8 R HN 0.218 nan 8.270 nan 0.000 0.527 9 L N 1.649 122.835 121.223 -0.062 0.000 3.154 9 L HA 0.226 4.563 4.340 -0.004 0.000 0.266 9 L C -0.352 176.473 176.870 -0.075 0.000 1.300 9 L CA -0.387 54.384 54.840 -0.116 0.000 1.028 9 L CB 0.314 42.236 42.059 -0.228 0.000 1.412 9 L HN 0.267 nan 8.230 nan 0.000 0.564 10 D N 1.489 121.861 120.400 -0.047 0.000 2.458 10 D HA 0.159 4.797 4.640 -0.004 0.000 0.243 10 D C 1.328 177.607 176.300 -0.035 0.000 1.146 10 D CA 1.234 55.216 54.000 -0.031 0.000 0.877 10 D CB 1.562 42.350 40.800 -0.020 0.000 1.176 10 D HN 0.426 nan 8.370 nan 0.000 0.461 11 G N 1.299 110.083 108.800 -0.025 0.000 2.175 11 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.265 11 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.265 11 G C 0.483 175.366 174.900 -0.029 0.000 0.979 11 G CA 0.530 45.616 45.100 -0.023 0.000 0.663 11 G HN 0.818 nan 8.290 nan 0.000 0.533 12 A N -1.217 121.577 122.820 -0.043 0.000 2.279 12 A HA 0.710 5.028 4.320 -0.004 0.000 0.303 12 A C 0.534 178.102 177.584 -0.027 0.000 1.108 12 A CA 0.261 52.269 52.037 -0.049 0.000 0.830 12 A CB 1.366 20.313 19.000 -0.089 0.000 1.106 12 A HN 1.662 nan 8.150 nan 0.000 0.493 13 C N 1.656 120.947 119.300 -0.015 0.000 2.322 13 C HA 0.768 5.226 4.460 -0.004 0.000 0.324 13 C C 0.283 175.282 174.990 0.015 0.000 1.249 13 C CA 0.035 59.060 59.018 0.010 0.000 1.453 13 C CB -0.567 27.187 27.740 0.023 0.000 2.145 13 C HN 1.154 nan 8.230 nan 0.000 0.466 14 A N 4.735 127.580 122.820 0.041 0.000 2.317 14 A HA 0.853 5.171 4.320 -0.004 0.000 0.327 14 A C -0.042 177.559 177.584 0.028 0.000 1.178 14 A CA -0.166 51.911 52.037 0.066 0.000 0.817 14 A CB 0.984 20.108 19.000 0.207 0.000 1.189 14 A HN 1.727 nan 8.150 nan 0.000 0.489 15 A N 1.957 124.726 122.820 -0.085 0.000 2.274 15 A HA 0.624 4.941 4.320 -0.004 0.000 0.309 15 A C -0.570 176.892 177.584 -0.202 0.000 1.226 15 A CA -0.366 51.528 52.037 -0.239 0.000 0.853 15 A CB 0.451 19.014 19.000 -0.728 0.000 1.146 15 A HN 1.123 nan 8.150 nan 0.000 0.518 16 V N 3.133 122.960 119.914 -0.145 0.000 2.407 16 V HA 0.461 4.579 4.120 -0.004 0.000 0.291 16 V C 0.553 176.584 176.094 -0.107 0.000 1.018 16 V CA -0.273 61.953 62.300 -0.123 0.000 0.842 16 V CB 1.481 33.232 31.823 -0.119 0.000 0.996 16 V HN 1.060 nan 8.190 nan 0.000 0.426 17 T N 0.760 115.256 114.554 -0.097 0.000 2.913 17 T HA 0.564 4.912 4.350 -0.004 0.000 0.287 17 T C 1.076 175.755 174.700 -0.035 0.000 1.008 17 T CA 0.429 62.501 62.100 -0.046 0.000 1.067 17 T CB 1.407 70.263 68.868 -0.019 0.000 0.996 17 T HN 2.019 nan 8.240 nan 0.000 0.513 18 G N 0.887 109.678 108.800 -0.014 0.000 2.198 18 G HA2 -0.110 3.848 3.960 -0.004 0.000 0.260 18 G HA3 -0.110 3.848 3.960 -0.004 0.000 0.260 18 G C 0.910 175.794 174.900 -0.027 0.000 1.025 18 G CA 0.124 45.217 45.100 -0.013 0.000 0.769 18 G HN 1.503 nan 8.290 nan 0.000 0.507 19 A N -0.361 122.440 122.820 -0.031 0.000 2.119 19 A HA 0.401 4.719 4.320 -0.004 0.000 0.217 19 A C 2.567 180.134 177.584 -0.028 0.000 1.153 19 A CA 1.973 53.985 52.037 -0.042 0.000 0.692 19 A CB -0.396 18.580 19.000 -0.039 0.000 0.799 19 A HN 1.543 nan 8.150 nan 0.000 0.458 20 G N -1.134 107.657 108.800 -0.014 0.000 2.534 20 G HA2 0.235 4.192 3.960 -0.004 0.000 0.217 20 G HA3 0.235 4.192 3.960 -0.004 0.000 0.217 20 G C 0.624 175.519 174.900 -0.008 0.000 1.128 20 G CA 1.157 46.252 45.100 -0.007 0.000 0.784 20 G HN 0.842 nan 8.290 nan 0.000 0.542 21 S N -2.652 113.041 115.700 -0.011 0.000 2.596 21 S HA 0.577 5.044 4.470 -0.004 0.000 0.270 21 S C 0.745 175.339 174.600 -0.011 0.000 1.155 21 S CA 0.669 58.865 58.200 -0.007 0.000 0.827 21 S CB 1.103 64.304 63.200 0.001 0.000 1.130 21 S HN 1.551 nan 8.310 nan 0.000 0.467 22 G N 2.682 111.478 108.800 -0.006 0.000 2.672 22 G HA2 -0.310 3.648 3.960 -0.004 0.000 0.324 22 G HA3 -0.310 3.648 3.960 -0.004 0.000 0.324 22 G C 0.953 175.843 174.900 -0.016 0.000 1.286 22 G CA 0.811 45.910 45.100 -0.003 0.000 1.004 22 G HN 1.121 nan 8.290 nan 0.000 0.548 23 I N 1.904 122.464 120.570 -0.016 0.000 2.315 23 I HA -0.018 4.149 4.170 -0.004 0.000 0.248 23 I C 3.108 179.185 176.117 -0.067 0.000 1.117 23 I CA 1.523 62.804 61.300 -0.032 0.000 1.404 23 I CB -0.807 37.181 38.000 -0.021 0.000 1.071 23 I HN 0.594 nan 8.210 nan 0.000 0.419 24 G N 1.394 110.156 108.800 -0.064 0.000 2.446 24 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.217 24 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.217 24 G C 1.619 176.453 174.900 -0.110 0.000 1.168 24 G CA 0.585 45.629 45.100 -0.094 0.000 0.771 24 G HN 0.223 nan 8.290 nan 0.000 0.551 25 L N 0.895 122.075 121.223 -0.072 0.000 2.012 25 L HA -0.025 4.313 4.340 -0.004 0.000 0.210 25 L C 2.574 179.398 176.870 -0.076 0.000 1.073 25 L CA 2.535 57.337 54.840 -0.064 0.000 0.748 25 L CB -0.888 41.149 42.059 -0.036 0.000 0.891 25 L HN 0.307 nan 8.230 nan 0.000 0.431 26 E N -0.228 119.930 120.200 -0.071 0.000 2.110 26 E HA -0.196 4.151 4.350 -0.004 0.000 0.193 26 E C 2.182 178.713 176.600 -0.116 0.000 0.988 26 E CA 1.593 57.953 56.400 -0.066 0.000 0.804 26 E CB -0.344 29.331 29.700 -0.042 0.000 0.745 26 E HN 0.609 nan 8.360 nan 0.000 0.458 27 I N -0.258 120.194 120.570 -0.196 0.000 2.163 27 I HA -0.389 3.779 4.170 -0.004 0.000 0.243 27 I C 2.293 178.117 176.117 -0.488 0.000 1.085 27 I CA 1.057 62.114 61.300 -0.405 0.000 1.347 27 I CB -0.381 37.310 38.000 -0.515 0.000 1.044 27 I HN 0.268 nan 8.210 nan 0.000 0.408 28 C N 0.588 119.703 119.300 -0.308 0.000 2.401 28 C HA -0.177 4.281 4.460 -0.004 0.000 0.276 28 C C 2.905 177.872 174.990 -0.038 0.000 1.233 28 C CA 0.872 59.795 59.018 -0.158 0.000 1.753 28 C CB -1.335 26.353 27.740 -0.087 0.000 2.029 28 C HN 0.429 nan 8.230 nan 0.000 0.478 29 R N 1.099 121.575 120.500 -0.039 0.000 2.080 29 R HA -0.146 4.192 4.340 -0.004 0.000 0.236 29 R C 2.471 178.801 176.300 0.051 0.000 1.137 29 R CA 1.764 57.869 56.100 0.008 0.000 0.943 29 R CB -0.678 29.620 30.300 -0.003 0.000 0.846 29 R HN 0.558 nan 8.270 nan 0.000 0.431 30 A N 0.899 123.745 122.820 0.043 0.000 1.917 30 A HA -0.185 4.132 4.320 -0.004 0.000 0.219 30 A C 1.898 179.667 177.584 0.309 0.000 1.182 30 A CA 1.452 53.572 52.037 0.139 0.000 0.633 30 A CB -0.541 18.532 19.000 0.121 0.000 0.819 30 A HN 0.197 nan 8.150 nan 0.000 0.448 31 F N -0.316 119.644 119.950 0.016 0.000 2.187 31 F HA 0.109 4.632 4.527 -0.006 0.000 0.295 31 F C 2.833 178.641 175.800 0.015 0.000 1.091 31 F CA -0.022 57.988 58.000 0.016 0.000 1.308 31 F CB -1.283 37.720 39.000 0.006 0.000 1.030 31 F HN 0.281 nan 8.300 nan 0.000 0.487 32 A N 0.389 123.334 122.820 0.209 0.000 1.892 32 A HA -0.170 4.148 4.320 -0.004 0.000 0.218 32 A C 2.452 180.089 177.584 0.089 0.000 1.188 32 A CA 2.347 54.451 52.037 0.113 0.000 0.631 32 A CB -1.316 17.729 19.000 0.075 0.000 0.822 32 A HN 0.277 nan 8.150 nan 0.000 0.447 33 A N -0.930 121.946 122.820 0.094 0.000 2.067 33 A HA 0.059 4.377 4.320 -0.004 0.000 0.219 33 A C 2.017 179.644 177.584 0.072 0.000 1.158 33 A CA 1.644 53.725 52.037 0.073 0.000 0.661 33 A CB -0.468 18.572 19.000 0.067 0.000 0.801 33 A HN 0.454 nan 8.150 nan 0.000 0.452 34 S N -1.282 114.470 115.700 0.086 0.000 2.634 34 S HA 0.397 4.864 4.470 -0.004 0.000 0.221 34 S C 1.255 175.871 174.600 0.025 0.000 0.952 34 S CA 0.569 58.805 58.200 0.059 0.000 0.930 34 S CB 0.081 63.316 63.200 0.058 0.000 0.780 34 S HN 1.538 nan 8.310 nan 0.000 0.498 35 G N 1.169 109.988 108.800 0.033 0.000 2.157 35 G HA2 -0.167 3.791 3.960 -0.004 0.000 0.248 35 G HA3 -0.167 3.791 3.960 -0.004 0.000 0.248 35 G C 0.151 175.055 174.900 0.005 0.000 0.979 35 G CA -0.140 44.970 45.100 0.016 0.000 0.650 35 G HN 0.843 nan 8.290 nan 0.000 0.529 36 A N 0.041 122.867 122.820 0.010 0.000 2.286 36 A HA 0.821 5.138 4.320 -0.004 0.000 0.286 36 A C 0.731 178.339 177.584 0.038 0.000 1.097 36 A CA -0.306 51.733 52.037 0.004 0.000 0.821 36 A CB 0.570 19.557 19.000 -0.022 0.000 1.076 36 A HN 0.410 nan 8.150 nan 0.000 0.490 37 R N 0.191 120.710 120.500 0.031 0.000 2.536 37 R HA 0.605 4.942 4.340 -0.004 0.000 0.279 37 R C -1.257 175.077 176.300 0.056 0.000 1.001 37 R CA -0.501 55.623 56.100 0.041 0.000 1.027 37 R CB 1.047 31.364 30.300 0.028 0.000 1.096 37 R HN 0.637 nan 8.270 nan 0.000 0.502 38 L N 2.992 124.248 121.223 0.055 0.000 2.362 38 L HA 0.466 4.803 4.340 -0.004 0.000 0.275 38 L C -0.419 176.473 176.870 0.038 0.000 0.998 38 L CA -0.918 53.955 54.840 0.055 0.000 0.820 38 L CB 1.758 43.849 42.059 0.054 0.000 1.270 38 L HN 0.315 nan 8.230 nan 0.000 0.415 39 I N 4.944 125.531 120.570 0.029 0.000 2.307 39 I HA 0.339 4.507 4.170 -0.004 0.000 0.289 39 I C -0.079 176.038 176.117 0.000 0.000 1.021 39 I CA -0.301 61.015 61.300 0.027 0.000 1.224 39 I CB 1.156 39.183 38.000 0.046 0.000 1.376 39 I HN 0.447 nan 8.210 nan 0.000 0.470 40 L N 6.963 128.192 121.223 0.010 0.000 2.289 40 L HA 0.615 4.953 4.340 -0.004 0.000 0.285 40 L C -0.218 176.658 176.870 0.009 0.000 1.049 40 L CA -0.601 54.238 54.840 -0.002 0.000 0.804 40 L CB 1.428 43.489 42.059 0.002 0.000 1.195 40 L HN 0.274 nan 8.230 nan 0.000 0.428 41 I N 1.273 121.841 120.570 -0.002 0.000 2.478 41 I HA 0.525 4.692 4.170 -0.004 0.000 0.287 41 I C -0.637 175.489 176.117 0.015 0.000 1.042 41 I CA -0.615 60.697 61.300 0.019 0.000 1.067 41 I CB 1.770 39.786 38.000 0.027 0.000 1.233 41 I HN 0.689 nan 8.210 nan 0.000 0.431 42 D N 2.390 122.805 120.400 0.025 0.000 2.717 42 D HA 0.299 4.937 4.640 -0.004 0.000 0.223 42 D C 0.827 177.146 176.300 0.031 0.000 1.240 42 D CA -0.561 53.453 54.000 0.023 0.000 0.801 42 D CB 2.424 43.233 40.800 0.014 0.000 1.556 42 D HN 0.670 nan 8.370 nan 0.000 0.462 43 R N 1.430 121.950 120.500 0.033 0.000 2.235 43 R HA 0.019 4.356 4.340 -0.004 0.000 0.213 43 R C 0.590 176.905 176.300 0.025 0.000 1.059 43 R CA 0.707 56.827 56.100 0.033 0.000 0.997 43 R CB 0.223 30.545 30.300 0.037 0.000 0.884 43 R HN 0.228 nan 8.270 nan 0.000 0.462 44 E N 0.792 121.005 120.200 0.021 0.000 2.001 44 E HA 0.219 4.567 4.350 -0.004 0.000 0.279 44 E C 0.453 177.062 176.600 0.015 0.000 1.045 44 E CA -0.060 56.350 56.400 0.017 0.000 0.833 44 E CB 1.150 30.858 29.700 0.015 0.000 1.077 44 E HN 0.374 nan 8.360 nan 0.000 0.397 45 A N 4.652 127.481 122.820 0.015 0.000 1.908 45 A HA -0.232 4.086 4.320 -0.004 0.000 0.218 45 A C 2.151 179.741 177.584 0.011 0.000 1.181 45 A CA 1.903 53.948 52.037 0.014 0.000 0.627 45 A CB -0.571 18.437 19.000 0.013 0.000 0.818 45 A HN 0.745 nan 8.150 nan 0.000 0.445 46 A N -0.144 122.682 122.820 0.010 0.000 1.883 46 A HA 0.113 4.430 4.320 -0.004 0.000 0.217 46 A C 2.547 180.135 177.584 0.006 0.000 1.186 46 A CA 2.357 54.399 52.037 0.008 0.000 0.624 46 A CB -1.138 17.867 19.000 0.007 0.000 0.822 46 A HN 1.133 nan 8.150 nan 0.000 0.444 47 A N -0.464 122.360 122.820 0.007 0.000 1.902 47 A HA -0.055 4.263 4.320 -0.004 0.000 0.217 47 A C 2.202 179.788 177.584 0.004 0.000 1.181 47 A CA 1.462 53.502 52.037 0.005 0.000 0.623 47 A CB -0.631 18.372 19.000 0.005 0.000 0.818 47 A HN 0.480 nan 8.150 nan 0.000 0.443 48 L N -0.555 120.671 121.223 0.006 0.000 2.013 48 L HA -0.260 4.077 4.340 -0.004 0.000 0.212 48 L C 2.469 179.343 176.870 0.007 0.000 1.073 48 L CA 2.282 57.126 54.840 0.007 0.000 0.753 48 L CB -0.522 41.544 42.059 0.011 0.000 0.890 48 L HN 0.547 nan 8.230 nan 0.000 0.432 49 D N -0.578 119.827 120.400 0.007 0.000 2.178 49 D HA -0.167 4.470 4.640 -0.004 0.000 0.202 49 D C 2.260 178.563 176.300 0.006 0.000 0.974 49 D CA 1.073 55.077 54.000 0.007 0.000 0.841 49 D CB 0.168 40.972 40.800 0.007 0.000 0.953 49 D HN 0.089 nan 8.370 nan 0.000 0.478 50 R N 0.047 120.550 120.500 0.004 0.000 2.070 50 R HA -0.058 4.279 4.340 -0.004 0.000 0.233 50 R C 2.421 178.722 176.300 0.002 0.000 1.137 50 R CA 1.266 57.368 56.100 0.003 0.000 0.945 50 R CB -0.481 29.820 30.300 0.002 0.000 0.845 50 R HN 0.190 nan 8.270 nan 0.000 0.430 51 A N 1.302 124.122 122.820 0.000 0.000 1.884 51 A HA -0.247 4.070 4.320 -0.004 0.000 0.219 51 A C 2.385 179.970 177.584 0.002 0.000 1.197 51 A CA 2.196 54.231 52.037 -0.002 0.000 0.637 51 A CB -0.926 18.070 19.000 -0.006 0.000 0.827 51 A HN 0.464 nan 8.150 nan 0.000 0.450 52 A N -1.375 121.448 122.820 0.005 0.000 1.902 52 A HA -0.208 4.109 4.320 -0.004 0.000 0.217 52 A C 2.189 179.778 177.584 0.008 0.000 1.181 52 A CA 1.820 53.862 52.037 0.008 0.000 0.623 52 A CB -0.607 18.399 19.000 0.010 0.000 0.818 52 A HN 0.673 nan 8.150 nan 0.000 0.443 53 Q N -0.665 119.139 119.800 0.007 0.000 2.181 53 Q HA -0.241 4.096 4.340 -0.004 0.000 0.205 53 Q C 2.026 178.030 176.000 0.007 0.000 0.980 53 Q CA 1.896 57.703 55.803 0.007 0.000 0.862 53 Q CB -0.079 28.663 28.738 0.006 0.000 0.905 53 Q HN 0.854 nan 8.270 nan 0.000 0.429 54 E N -0.364 119.839 120.200 0.006 0.000 2.086 54 E HA -0.114 4.233 4.350 -0.004 0.000 0.190 54 E C 1.903 178.508 176.600 0.009 0.000 0.975 54 E CA 0.354 56.758 56.400 0.006 0.000 0.813 54 E CB 0.020 29.722 29.700 0.003 0.000 0.768 54 E HN 0.383 nan 8.360 nan 0.000 0.457 55 L N 0.363 121.592 121.223 0.009 0.000 2.141 55 L HA 0.059 4.397 4.340 -0.004 0.000 0.209 55 L C 1.678 178.558 176.870 0.017 0.000 1.094 55 L CA 0.710 55.558 54.840 0.014 0.000 0.763 55 L CB -0.678 41.390 42.059 0.015 0.000 0.908 55 L HN 0.465 nan 8.230 nan 0.000 0.437 56 G N -0.105 108.703 108.800 0.014 0.000 2.531 56 G HA2 -0.408 3.549 3.960 -0.004 0.000 0.274 56 G HA3 -0.408 3.549 3.960 -0.004 0.000 0.274 56 G C 0.793 175.703 174.900 0.016 0.000 1.159 56 G CA 0.367 45.476 45.100 0.014 0.000 0.969 56 G HN 0.362 nan 8.290 nan 0.000 0.554 57 A N 0.088 122.918 122.820 0.017 0.000 2.168 57 A HA 0.532 4.850 4.320 -0.004 0.000 0.215 57 A C 2.705 180.302 177.584 0.021 0.000 1.152 57 A CA 2.247 54.294 52.037 0.017 0.000 0.716 57 A CB -0.664 18.345 19.000 0.015 0.000 0.794 57 A HN 2.221 nan 8.150 nan 0.000 0.465 58 A N -0.487 122.348 122.820 0.025 0.000 2.168 58 A HA 0.276 4.593 4.320 -0.004 0.000 0.215 58 A C 0.802 178.405 177.584 0.033 0.000 1.152 58 A CA 0.594 52.650 52.037 0.032 0.000 0.716 58 A CB -0.371 18.653 19.000 0.040 0.000 0.794 58 A HN 0.262 nan 8.150 nan 0.000 0.465 59 V N 0.313 120.243 119.914 0.027 0.000 2.385 59 V HA 0.391 4.508 4.120 -0.004 0.000 0.269 59 V C 1.254 177.363 176.094 0.025 0.000 1.043 59 V CA 0.296 62.611 62.300 0.026 0.000 0.906 59 V CB 0.636 32.471 31.823 0.021 0.000 0.995 59 V HN 0.425 nan 8.190 nan 0.000 0.467 60 A N 4.295 127.133 122.820 0.029 0.000 1.997 60 A HA 0.755 5.072 4.320 -0.004 0.000 0.212 60 A C 1.014 178.616 177.584 0.031 0.000 1.178 60 A CA 0.916 52.970 52.037 0.029 0.000 0.698 60 A CB 0.207 19.226 19.000 0.032 0.000 0.842 60 A HN 1.138 nan 8.150 nan 0.000 0.458 61 A N -0.493 122.348 122.820 0.035 0.000 2.610 61 A HA 0.670 4.987 4.320 -0.004 0.000 0.291 61 A C -0.773 176.832 177.584 0.034 0.000 1.086 61 A CA -0.573 51.486 52.037 0.036 0.000 0.677 61 A CB 0.848 19.877 19.000 0.048 0.000 1.278 61 A HN 0.652 nan 8.150 nan 0.000 0.414 62 R N 0.902 121.421 120.500 0.032 0.000 2.532 62 R HA 0.772 5.109 4.340 -0.004 0.000 0.297 62 R C -2.060 174.261 176.300 0.035 0.000 0.984 62 R CA -0.495 55.622 56.100 0.030 0.000 0.884 62 R CB 1.169 31.482 30.300 0.021 0.000 1.182 62 R HN 0.514 nan 8.270 nan 0.000 0.442 63 I N 3.978 124.573 120.570 0.042 0.000 2.410 63 I HA 0.217 4.384 4.170 -0.004 0.000 0.286 63 I C -0.269 175.875 176.117 0.044 0.000 1.009 63 I CA -1.337 59.993 61.300 0.050 0.000 1.111 63 I CB 2.315 40.361 38.000 0.077 0.000 1.262 63 I HN 0.419 nan 8.210 nan 0.000 0.443 64 V N 6.025 125.960 119.914 0.036 0.000 2.479 64 V HA 0.590 4.707 4.120 -0.004 0.000 0.281 64 V C 0.475 176.593 176.094 0.040 0.000 1.031 64 V CA 0.080 62.400 62.300 0.033 0.000 1.038 64 V CB 0.590 32.428 31.823 0.025 0.000 0.981 64 V HN 0.848 nan 8.190 nan 0.000 0.478 65 A N 4.069 126.917 122.820 0.046 0.000 2.577 65 A HA 0.539 4.857 4.320 -0.004 0.000 0.297 65 A C -1.142 176.478 177.584 0.060 0.000 1.060 65 A CA -0.676 51.394 52.037 0.055 0.000 0.697 65 A CB 1.508 20.552 19.000 0.075 0.000 1.281 65 A HN 0.636 nan 8.150 nan 0.000 0.402 66 D N 2.148 122.584 120.400 0.060 0.000 2.316 66 D HA 0.286 4.923 4.640 -0.004 0.000 0.245 66 D C 1.600 177.961 176.300 0.103 0.000 1.171 66 D CA 0.363 54.406 54.000 0.071 0.000 0.856 66 D CB 1.718 42.554 40.800 0.061 0.000 1.090 66 D HN 0.746 nan 8.370 nan 0.000 0.476 67 V N 2.349 122.336 119.914 0.122 0.000 2.720 67 V HA -0.187 3.931 4.120 -0.004 0.000 0.256 67 V C 1.918 178.180 176.094 0.281 0.000 1.082 67 V CA 2.199 64.606 62.300 0.178 0.000 1.101 67 V CB -1.428 30.483 31.823 0.147 0.000 0.693 67 V HN 0.680 nan 8.190 nan 0.000 0.479 68 T N -2.407 112.289 114.554 0.237 0.000 3.035 68 T HA -0.099 4.249 4.350 -0.004 0.000 0.268 68 T C 0.920 175.776 174.700 0.259 0.000 1.109 68 T CA 0.953 63.254 62.100 0.334 0.000 1.119 68 T CB -0.602 68.394 68.868 0.213 0.000 0.900 68 T HN 0.573 nan 8.240 nan 0.000 0.503 69 D N 1.271 121.733 120.400 0.104 0.000 2.422 69 D HA 0.517 5.154 4.640 -0.004 0.000 0.227 69 D C 1.328 177.528 176.300 -0.166 0.000 1.190 69 D CA 0.067 54.037 54.000 -0.049 0.000 0.905 69 D CB 0.906 41.699 40.800 -0.011 0.000 1.034 69 D HN 0.249 nan 8.370 nan 0.000 0.507 70 A N 4.341 126.837 122.820 -0.540 0.000 1.917 70 A HA -0.259 4.058 4.320 -0.004 0.000 0.219 70 A C 1.894 179.294 177.584 -0.307 0.000 1.182 70 A CA 2.027 53.645 52.037 -0.698 0.000 0.633 70 A CB -0.511 17.681 19.000 -1.346 0.000 0.819 70 A HN 0.748 nan 8.150 nan 0.000 0.448 71 E N -0.320 119.730 120.200 -0.250 0.000 2.208 71 E HA 0.087 4.434 4.350 -0.004 0.000 0.193 71 E C 1.879 178.421 176.600 -0.096 0.000 0.988 71 E CA 0.943 57.251 56.400 -0.153 0.000 0.828 71 E CB -0.373 29.248 29.700 -0.131 0.000 0.763 71 E HN 0.471 nan 8.360 nan 0.000 0.478 72 A N 1.341 124.117 122.820 -0.072 0.000 1.969 72 A HA -0.080 4.237 4.320 -0.004 0.000 0.218 72 A C 2.248 179.832 177.584 -0.001 0.000 1.169 72 A CA 1.321 53.342 52.037 -0.026 0.000 0.635 72 A CB -0.325 18.675 19.000 0.000 0.000 0.810 72 A HN 0.224 nan 8.150 nan 0.000 0.445 73 M N -0.542 119.066 119.600 0.014 0.000 2.132 73 M HA -0.080 4.397 4.480 -0.004 0.000 0.263 73 M C 2.190 178.446 176.300 -0.074 0.000 1.065 73 M CA 1.910 57.248 55.300 0.064 0.000 1.122 73 M CB -1.963 30.736 32.600 0.165 0.000 1.365 73 M HN 0.407 nan 8.290 nan 0.000 0.411 74 T N 1.523 116.015 114.554 -0.102 0.000 2.684 74 T HA -0.125 4.223 4.350 -0.004 0.000 0.267 74 T C 1.924 176.520 174.700 -0.173 0.000 1.036 74 T CA 1.872 63.877 62.100 -0.159 0.000 1.148 74 T CB -0.378 68.417 68.868 -0.122 0.000 0.863 74 T HN 0.491 nan 8.240 nan 0.000 0.436 75 A N 1.370 124.122 122.820 -0.114 0.000 1.898 75 A HA 0.189 4.507 4.320 -0.004 0.000 0.216 75 A C 2.670 180.198 177.584 -0.094 0.000 1.181 75 A CA 1.817 53.801 52.037 -0.090 0.000 0.620 75 A CB -1.143 17.825 19.000 -0.054 0.000 0.819 75 A HN 0.510 nan 8.150 nan 0.000 0.442 76 A N -0.016 122.762 122.820 -0.070 0.000 1.908 76 A HA 0.107 4.425 4.320 -0.004 0.000 0.218 76 A C 2.517 180.016 177.584 -0.141 0.000 1.181 76 A CA 2.261 54.298 52.037 -0.000 0.000 0.627 76 A CB -1.073 18.020 19.000 0.156 0.000 0.818 76 A HN 1.092 nan 8.150 nan 0.000 0.445 77 A N -0.166 122.286 122.820 -0.612 0.000 1.902 77 A HA 0.128 4.446 4.320 -0.004 0.000 0.217 77 A C 2.525 179.879 177.584 -0.383 0.000 1.181 77 A CA 2.243 53.666 52.037 -1.024 0.000 0.623 77 A CB -1.081 17.153 19.000 -1.277 0.000 0.818 77 A HN 1.096 nan 8.150 nan 0.000 0.443 78 A N -0.040 122.627 122.820 -0.255 0.000 1.865 78 A HA -0.221 4.096 4.320 -0.004 0.000 0.217 78 A C 1.923 179.461 177.584 -0.078 0.000 1.191 78 A CA 1.778 53.732 52.037 -0.138 0.000 0.623 78 A CB -0.684 18.250 19.000 -0.109 0.000 0.826 78 A HN 0.646 nan 8.150 nan 0.000 0.444 79 E N -0.320 119.846 120.200 -0.056 0.000 2.058 79 E HA -0.156 4.191 4.350 -0.004 0.000 0.194 79 E C 2.330 178.942 176.600 0.019 0.000 0.997 79 E CA 1.099 57.494 56.400 -0.009 0.000 0.801 79 E CB -0.330 29.376 29.700 0.011 0.000 0.746 79 E HN 0.623 nan 8.360 nan 0.000 0.450 80 A N 1.556 124.407 122.820 0.052 0.000 1.898 80 A HA -0.189 4.128 4.320 -0.004 0.000 0.216 80 A C 2.004 179.636 177.584 0.079 0.000 1.181 80 A CA 1.124 53.234 52.037 0.121 0.000 0.620 80 A CB -0.259 18.925 19.000 0.307 0.000 0.819 80 A HN 0.069 nan 8.150 nan 0.000 0.442 81 E N -0.083 120.137 120.200 0.032 0.000 2.204 81 E HA -0.109 4.238 4.350 -0.004 0.000 0.195 81 E C 2.201 178.803 176.600 0.003 0.000 0.990 81 E CA 1.023 57.430 56.400 0.012 0.000 0.821 81 E CB -0.349 29.332 29.700 -0.032 0.000 0.750 81 E HN 0.598 nan 8.360 nan 0.000 0.477 82 A N 0.740 123.559 122.820 -0.002 0.000 1.968 82 A HA -0.085 4.232 4.320 -0.004 0.000 0.217 82 A C 2.498 180.086 177.584 0.006 0.000 1.169 82 A CA 1.000 53.035 52.037 -0.003 0.000 0.638 82 A CB -0.262 18.733 19.000 -0.008 0.000 0.812 82 A HN 0.122 nan 8.150 nan 0.000 0.446 83 V N -1.240 118.684 119.914 0.018 0.000 2.302 83 V HA 0.319 4.437 4.120 -0.004 0.000 0.243 83 V C 1.181 177.287 176.094 0.020 0.000 1.036 83 V CA 1.298 63.611 62.300 0.021 0.000 1.020 83 V CB -1.157 30.685 31.823 0.031 0.000 0.657 83 V HN 0.719 nan 8.190 nan 0.000 0.453 84 A N -0.880 121.956 122.820 0.027 0.000 2.566 84 A HA 0.708 5.026 4.320 -0.004 0.000 0.297 84 A C -3.178 174.422 177.584 0.027 0.000 1.059 84 A CA -1.379 50.671 52.037 0.022 0.000 0.691 84 A CB 1.067 20.079 19.000 0.021 0.000 1.282 84 A HN 0.155 nan 8.150 nan 0.000 0.401 85 P HA 0.183 nan 4.420 nan 0.000 0.261 85 P C -0.419 176.900 177.300 0.031 0.000 1.183 85 P CA 0.232 63.342 63.100 0.016 0.000 0.761 85 P CB 0.475 32.173 31.700 -0.002 0.000 0.785 86 V N 3.810 123.761 119.914 0.063 0.000 2.408 86 V HA 0.090 4.207 4.120 -0.004 0.000 0.267 86 V C 1.342 177.466 176.094 0.050 0.000 1.047 86 V CA 0.608 62.960 62.300 0.087 0.000 0.937 86 V CB 0.668 32.619 31.823 0.213 0.000 0.999 86 V HN 0.676 nan 8.190 nan 0.000 0.472 87 S N 4.481 120.190 115.700 0.014 0.000 2.523 87 S HA 0.421 4.889 4.470 -0.004 0.000 0.217 87 S C 0.225 174.814 174.600 -0.017 0.000 0.996 87 S CA -0.112 58.082 58.200 -0.011 0.000 0.921 87 S CB 0.180 63.362 63.200 -0.031 0.000 0.829 87 S HN 0.481 nan 8.310 nan 0.000 0.495 88 I N 1.647 122.209 120.570 -0.013 0.000 2.608 88 I HA 0.554 4.722 4.170 -0.004 0.000 0.295 88 I C -1.585 174.531 176.117 -0.001 0.000 1.049 88 I CA -1.113 60.183 61.300 -0.007 0.000 1.063 88 I CB 2.358 40.336 38.000 -0.037 0.000 1.248 88 I HN 0.108 nan 8.210 nan 0.000 0.424 89 L N 7.402 128.628 121.223 0.005 0.000 2.381 89 L HA 0.617 4.954 4.340 -0.004 0.000 0.274 89 L C -1.266 175.604 176.870 0.001 0.000 0.988 89 L CA -0.443 54.359 54.840 -0.064 0.000 0.824 89 L CB 1.866 43.874 42.059 -0.085 0.000 1.263 89 L HN 0.294 nan 8.230 nan 0.000 0.410 90 V N 4.685 124.585 119.914 -0.022 0.000 2.357 90 V HA 0.406 4.524 4.120 -0.004 0.000 0.284 90 V C -0.067 175.996 176.094 -0.052 0.000 1.018 90 V CA -0.524 61.767 62.300 -0.014 0.000 0.841 90 V CB 1.314 33.113 31.823 -0.039 0.000 0.991 90 V HN 0.785 nan 8.190 nan 0.000 0.437 91 N N 2.850 121.536 118.700 -0.024 0.000 2.719 91 N HA 0.185 4.922 4.740 -0.004 0.000 0.243 91 N C 0.889 176.389 175.510 -0.018 0.000 1.104 91 N CA -0.143 52.896 53.050 -0.017 0.000 0.981 91 N CB 0.980 39.470 38.487 0.005 0.000 1.290 91 N HN 0.627 nan 8.380 nan 0.000 0.513 92 S N 1.430 117.113 115.700 -0.027 0.000 2.506 92 S HA 0.230 4.697 4.470 -0.004 0.000 0.219 92 S C 0.770 175.367 174.600 -0.005 0.000 1.031 92 S CA -0.405 57.781 58.200 -0.023 0.000 0.911 92 S CB 0.187 63.359 63.200 -0.047 0.000 0.812 92 S HN 0.603 nan 8.310 nan 0.000 0.497 93 A N 1.161 123.981 122.820 0.001 0.000 2.573 93 A HA 0.506 4.823 4.320 -0.004 0.000 0.250 93 A C 0.669 178.268 177.584 0.024 0.000 1.049 93 A CA 0.853 52.901 52.037 0.017 0.000 0.767 93 A CB -0.857 18.160 19.000 0.029 0.000 0.965 93 A HN 0.731 nan 8.150 nan 0.000 0.514 94 G N 1.006 109.828 108.800 0.037 0.000 2.601 94 G HA2 0.602 4.559 3.960 -0.004 0.000 0.291 94 G HA3 0.602 4.559 3.960 -0.004 0.000 0.291 94 G C -0.874 174.073 174.900 0.078 0.000 1.456 94 G CA -0.116 45.016 45.100 0.053 0.000 0.804 94 G HN 1.575 nan 8.290 nan 0.000 0.499 95 I N -2.397 118.238 120.570 0.108 0.000 2.969 95 I HA 0.951 5.119 4.170 -0.004 0.000 0.307 95 I C -0.359 175.860 176.117 0.170 0.000 1.149 95 I CA -1.549 59.815 61.300 0.106 0.000 1.008 95 I CB 2.434 40.474 38.000 0.068 0.000 1.232 95 I HN 0.974 nan 8.210 nan 0.000 0.435 96 A N 3.651 126.506 122.820 0.058 0.000 2.393 96 A HA 0.904 5.221 4.320 -0.004 0.000 0.306 96 A C -0.939 176.649 177.584 0.007 0.000 1.050 96 A CA -0.757 51.253 52.037 -0.046 0.000 0.724 96 A CB 1.587 20.360 19.000 -0.379 0.000 1.248 96 A HN 0.662 nan 8.150 nan 0.000 0.424 97 R N 2.098 122.640 120.500 0.070 0.000 2.532 97 R HA 0.431 4.769 4.340 -0.004 0.000 0.297 97 R C -1.257 175.163 176.300 0.201 0.000 0.984 97 R CA -0.577 55.589 56.100 0.111 0.000 0.884 97 R CB 1.441 31.801 30.300 0.100 0.000 1.182 97 R HN 0.730 nan 8.270 nan 0.000 0.442 98 L N 4.228 125.545 121.223 0.157 0.000 2.380 98 L HA 0.353 4.691 4.340 -0.004 0.000 0.273 98 L C 0.214 177.258 176.870 0.290 0.000 1.138 98 L CA -0.185 54.764 54.840 0.180 0.000 0.832 98 L CB 0.246 42.372 42.059 0.112 0.000 1.124 98 L HN 0.734 nan 8.230 nan 0.000 0.454 99 H N -0.900 118.263 119.070 0.156 0.000 3.085 99 H HA 0.410 4.963 4.556 -0.005 0.000 0.356 99 H C -1.725 173.724 175.328 0.201 0.000 1.178 99 H CA -1.173 54.970 56.048 0.159 0.000 1.214 99 H CB 0.992 30.842 29.762 0.146 0.000 1.881 99 H HN 0.332 nan 8.280 nan 0.000 0.538 100 D N 1.503 122.011 120.400 0.179 0.000 2.350 100 D HA 0.275 4.913 4.640 -0.004 0.000 0.249 100 D C 1.146 177.488 176.300 0.071 0.000 1.119 100 D CA 0.374 54.425 54.000 0.084 0.000 0.886 100 D CB 1.654 42.511 40.800 0.095 0.000 1.195 100 D HN 0.768 nan 8.370 nan 0.000 0.437 101 A N 2.996 125.794 122.820 -0.038 0.000 1.883 101 A HA -0.170 4.148 4.320 -0.004 0.000 0.217 101 A C 2.122 179.733 177.584 0.045 0.000 1.186 101 A CA 1.133 53.190 52.037 0.032 0.000 0.624 101 A CB -0.612 18.359 19.000 -0.048 0.000 0.822 101 A HN 0.661 nan 8.150 nan 0.000 0.444 102 L N -0.731 120.489 121.223 -0.005 0.000 2.201 102 L HA -0.074 4.263 4.340 -0.004 0.000 0.212 102 L C 0.594 177.481 176.870 0.029 0.000 1.105 102 L CA 0.706 55.544 54.840 -0.002 0.000 0.775 102 L CB -0.250 41.796 42.059 -0.022 0.000 0.913 102 L HN 0.266 nan 8.230 nan 0.000 0.440 103 E N 0.277 120.515 120.200 0.062 0.000 3.012 103 E HA 0.205 4.553 4.350 -0.004 0.000 0.228 103 E C -0.473 176.202 176.600 0.125 0.000 1.184 103 E CA 0.006 56.453 56.400 0.078 0.000 1.407 103 E CB 0.482 30.227 29.700 0.075 0.000 1.438 103 E HN -0.023 nan 8.360 nan 0.000 0.435 104 T N 1.961 116.591 114.554 0.127 0.000 2.758 104 T HA 0.221 4.569 4.350 -0.004 0.000 0.285 104 T C -0.394 174.339 174.700 0.055 0.000 0.981 104 T CA -1.015 61.171 62.100 0.143 0.000 0.965 104 T CB 0.872 69.886 68.868 0.244 0.000 0.927 104 T HN 0.107 nan 8.240 nan 0.000 0.448 105 D N 2.375 122.793 120.400 0.031 0.000 2.345 105 D HA 0.151 4.788 4.640 -0.004 0.000 0.247 105 D C 0.601 176.921 176.300 0.032 0.000 1.108 105 D CA -0.649 53.365 54.000 0.025 0.000 0.894 105 D CB 0.692 41.507 40.800 0.025 0.000 1.203 105 D HN 0.253 nan 8.370 nan 0.000 0.430 106 D N 1.322 121.743 120.400 0.035 0.000 2.172 106 D HA -0.200 4.438 4.640 -0.004 0.000 0.196 106 D C 1.904 178.265 176.300 0.102 0.000 0.999 106 D CA 2.055 56.089 54.000 0.057 0.000 0.856 106 D CB -0.321 40.497 40.800 0.030 0.000 0.934 106 D HN 0.586 nan 8.370 nan 0.000 0.453 107 A N -0.104 122.755 122.820 0.065 0.000 1.968 107 A HA -0.103 4.214 4.320 -0.004 0.000 0.217 107 A C 2.325 179.941 177.584 0.054 0.000 1.169 107 A CA 1.672 53.746 52.037 0.061 0.000 0.638 107 A CB -0.675 18.350 19.000 0.042 0.000 0.812 107 A HN 0.196 nan 8.150 nan 0.000 0.446 108 T N -1.094 113.475 114.554 0.026 0.000 2.737 108 T HA -0.170 4.177 4.350 -0.004 0.000 0.265 108 T C 1.620 176.311 174.700 -0.016 0.000 1.038 108 T CA 1.184 63.267 62.100 -0.029 0.000 1.144 108 T CB -0.337 68.460 68.868 -0.118 0.000 0.866 108 T HN 0.706 nan 8.240 nan 0.000 0.434 109 W N 2.690 123.901 121.300 -0.147 0.000 2.333 109 W HA -0.171 4.485 4.660 -0.006 0.000 0.316 109 W C 2.176 178.680 176.519 -0.024 0.000 1.215 109 W CA 1.313 58.606 57.345 -0.086 0.000 1.278 109 W CB -0.502 28.928 29.460 -0.050 0.000 1.154 109 W HN 0.207 nan 8.180 nan 0.000 0.486 110 R N -0.072 120.564 120.500 0.227 0.000 2.096 110 R HA -0.270 4.068 4.340 -0.004 0.000 0.240 110 R C 2.283 178.594 176.300 0.019 0.000 1.139 110 R CA 2.355 58.538 56.100 0.138 0.000 0.952 110 R CB -0.798 29.596 30.300 0.157 0.000 0.854 110 R HN 0.171 nan 8.270 nan 0.000 0.436 111 Q N 0.570 120.377 119.800 0.012 0.000 2.123 111 Q HA -0.068 4.270 4.340 -0.004 0.000 0.199 111 Q C 1.947 177.930 176.000 -0.030 0.000 0.966 111 Q CA 1.343 57.150 55.803 0.006 0.000 0.845 111 Q CB 0.021 28.771 28.738 0.020 0.000 0.907 111 Q HN 0.126 nan 8.270 nan 0.000 0.439 112 V N 0.302 120.171 119.914 -0.076 0.000 2.343 112 V HA -0.265 3.853 4.120 -0.004 0.000 0.247 112 V C 2.267 178.263 176.094 -0.163 0.000 1.051 112 V CA 1.763 64.007 62.300 -0.094 0.000 1.036 112 V CB -0.557 31.211 31.823 -0.092 0.000 0.654 112 V HN 0.438 nan 8.190 nan 0.000 0.451 113 M N -0.226 119.213 119.600 -0.268 0.000 2.175 113 M HA -0.082 4.396 4.480 -0.004 0.000 0.264 113 M C 2.414 178.635 176.300 -0.132 0.000 1.063 113 M CA 2.061 57.205 55.300 -0.260 0.000 1.119 113 M CB -1.547 30.862 32.600 -0.318 0.000 1.377 113 M HN 0.405 nan 8.290 nan 0.000 0.415 114 A N -0.103 122.682 122.820 -0.060 0.000 1.883 114 A HA -0.092 4.226 4.320 -0.004 0.000 0.217 114 A C 2.457 180.051 177.584 0.017 0.000 1.186 114 A CA 2.036 54.084 52.037 0.017 0.000 0.624 114 A CB -0.909 18.134 19.000 0.071 0.000 0.822 114 A HN 0.298 nan 8.150 nan 0.000 0.444 115 V N 0.516 120.433 119.914 0.005 0.000 2.302 115 V HA -0.174 3.943 4.120 -0.004 0.000 0.243 115 V C 2.205 178.289 176.094 -0.017 0.000 1.036 115 V CA 2.015 64.326 62.300 0.020 0.000 1.020 115 V CB -1.028 30.812 31.823 0.029 0.000 0.657 115 V HN 0.521 nan 8.190 nan 0.000 0.453 116 N N 0.042 118.710 118.700 -0.053 0.000 2.244 116 N HA -0.097 4.640 4.740 -0.004 0.000 0.183 116 N C 1.434 176.877 175.510 -0.112 0.000 1.016 116 N CA 1.415 54.413 53.050 -0.086 0.000 0.866 116 N CB -0.146 38.258 38.487 -0.139 0.000 0.980 116 N HN 0.408 nan 8.380 nan 0.000 0.430 117 V N 0.075 119.907 119.914 -0.135 0.000 2.870 117 V HA 0.055 4.173 4.120 -0.004 0.000 0.232 117 V C 1.367 177.341 176.094 -0.200 0.000 1.161 117 V CA 0.664 62.868 62.300 -0.160 0.000 1.204 117 V CB -0.417 31.295 31.823 -0.184 0.000 1.003 117 V HN -0.024 nan 8.190 nan 0.000 0.499 118 D N 1.659 121.912 120.400 -0.244 0.000 2.104 118 D HA -0.127 4.510 4.640 -0.004 0.000 0.194 118 D C 2.159 178.056 176.300 -0.672 0.000 0.994 118 D CA 1.900 55.598 54.000 -0.503 0.000 0.830 118 D CB -0.758 39.878 40.800 -0.274 0.000 0.959 118 D HN 0.426 nan 8.370 nan 0.000 0.452 119 G N 0.820 109.495 108.800 -0.209 0.000 2.469 119 G HA2 -0.312 3.645 3.960 -0.004 0.000 0.220 119 G HA3 -0.312 3.645 3.960 -0.004 0.000 0.220 119 G C 1.565 176.470 174.900 0.008 0.000 1.136 119 G CA 1.019 46.136 45.100 0.027 0.000 0.759 119 G HN 0.262 nan 8.290 nan 0.000 0.562 120 M N -0.913 118.663 119.600 -0.041 0.000 2.175 120 M HA 0.090 4.567 4.480 -0.004 0.000 0.264 120 M C 2.252 178.563 176.300 0.018 0.000 1.063 120 M CA 1.256 56.558 55.300 0.003 0.000 1.119 120 M CB -0.159 32.433 32.600 -0.013 0.000 1.377 120 M HN 0.192 nan 8.290 nan 0.000 0.415 121 F N 0.330 120.146 119.950 -0.222 0.000 2.075 121 F HA -0.177 4.346 4.527 -0.005 0.000 0.297 121 F C 1.453 177.242 175.800 -0.019 0.000 1.113 121 F CA 1.815 59.683 58.000 -0.219 0.000 1.218 121 F CB -0.932 37.791 39.000 -0.462 0.000 0.984 121 F HN 0.256 nan 8.300 nan 0.000 0.472 122 W N 0.304 121.596 121.300 -0.013 0.000 2.318 122 W HA -0.229 4.432 4.660 0.001 0.000 0.313 122 W C 2.653 179.132 176.519 -0.066 0.000 1.221 122 W CA 0.909 58.200 57.345 -0.090 0.000 1.266 122 W CB -1.078 28.403 29.460 0.035 0.000 1.150 122 W HN 0.109 nan 8.180 nan 0.000 0.496 123 A N 0.219 123.189 122.820 0.249 0.000 1.902 123 A HA -0.198 4.120 4.320 -0.004 0.000 0.217 123 A C 1.981 179.730 177.584 0.275 0.000 1.181 123 A CA 2.178 54.392 52.037 0.294 0.000 0.623 123 A CB -1.100 18.037 19.000 0.229 0.000 0.818 123 A HN 0.218 nan 8.150 nan 0.000 0.443 124 S N -0.912 114.871 115.700 0.138 0.000 2.383 124 S HA -0.133 4.335 4.470 -0.004 0.000 0.227 124 S C 2.067 176.791 174.600 0.207 0.000 1.026 124 S CA 1.222 59.532 58.200 0.185 0.000 0.981 124 S CB -0.316 62.973 63.200 0.147 0.000 0.818 124 S HN 0.653 nan 8.310 nan 0.000 0.472 125 R N 1.258 121.734 120.500 -0.040 0.000 2.081 125 R HA -0.061 4.277 4.340 -0.004 0.000 0.235 125 R C 2.361 178.660 176.300 -0.002 0.000 1.131 125 R CA 1.318 57.391 56.100 -0.045 0.000 0.960 125 R CB -0.451 29.624 30.300 -0.374 0.000 0.856 125 R HN 0.384 nan 8.270 nan 0.000 0.436 126 A N 0.287 123.102 122.820 -0.009 0.000 1.855 126 A HA -0.118 4.199 4.320 -0.004 0.000 0.215 126 A C 1.930 179.380 177.584 -0.223 0.000 1.191 126 A CA 1.194 53.150 52.037 -0.135 0.000 0.613 126 A CB -0.709 18.177 19.000 -0.190 0.000 0.829 126 A HN 0.376 nan 8.150 nan 0.000 0.442 127 F N 0.178 120.117 119.950 -0.019 0.000 2.325 127 F HA 0.087 4.611 4.527 -0.005 0.000 0.299 127 F C 2.536 178.284 175.800 -0.088 0.000 1.090 127 F CA 0.880 58.860 58.000 -0.033 0.000 1.392 127 F CB -0.423 38.577 39.000 -0.000 0.000 1.053 127 F HN 0.297 nan 8.300 nan 0.000 0.521 128 G N -0.560 108.257 108.800 0.029 0.000 2.511 128 G HA2 -0.157 3.800 3.960 -0.004 0.000 0.217 128 G HA3 -0.157 3.800 3.960 -0.004 0.000 0.217 128 G C 1.702 176.333 174.900 -0.447 0.000 1.133 128 G CA 0.226 45.159 45.100 -0.279 0.000 0.792 128 G HN 0.200 nan 8.290 nan 0.000 0.539 129 R N 0.574 120.912 120.500 -0.270 0.000 2.097 129 R HA -0.124 4.213 4.340 -0.004 0.000 0.236 129 R C 2.765 178.935 176.300 -0.216 0.000 1.135 129 R CA 1.944 57.901 56.100 -0.237 0.000 0.934 129 R CB -0.413 29.799 30.300 -0.146 0.000 0.846 129 R HN 0.257 nan 8.270 nan 0.000 0.431 130 A N 0.347 123.072 122.820 -0.159 0.000 1.969 130 A HA -0.123 4.195 4.320 -0.004 0.000 0.218 130 A C 2.214 179.721 177.584 -0.127 0.000 1.169 130 A CA 1.463 53.427 52.037 -0.121 0.000 0.635 130 A CB -0.376 18.574 19.000 -0.082 0.000 0.810 130 A HN 0.397 nan 8.150 nan 0.000 0.445 131 M N -0.836 118.675 119.600 -0.148 0.000 2.086 131 M HA -0.136 4.342 4.480 -0.004 0.000 0.261 131 M C 2.091 178.268 176.300 -0.205 0.000 1.067 131 M CA 1.435 56.646 55.300 -0.149 0.000 1.116 131 M CB -0.488 32.028 32.600 -0.140 0.000 1.348 131 M HN 0.233 nan 8.290 nan 0.000 0.407 132 V N 0.498 120.205 119.914 -0.345 0.000 2.343 132 V HA -0.274 3.844 4.120 -0.004 0.000 0.247 132 V C 2.654 178.625 176.094 -0.205 0.000 1.051 132 V CA 2.018 64.096 62.300 -0.369 0.000 1.036 132 V CB -1.211 30.234 31.823 -0.631 0.000 0.654 132 V HN 0.534 nan 8.190 nan 0.000 0.451 133 A N -0.071 122.643 122.820 -0.175 0.000 1.908 133 A HA -0.252 4.065 4.320 -0.004 0.000 0.218 133 A C 2.352 179.885 177.584 -0.084 0.000 1.181 133 A CA 1.950 53.920 52.037 -0.111 0.000 0.627 133 A CB -0.513 18.427 19.000 -0.099 0.000 0.818 133 A HN 0.518 nan 8.150 nan 0.000 0.445 134 R N -1.696 118.753 120.500 -0.085 0.000 2.235 134 R HA 0.095 4.432 4.340 -0.004 0.000 0.213 134 R C 1.389 177.655 176.300 -0.057 0.000 1.059 134 R CA 0.607 56.669 56.100 -0.063 0.000 0.997 134 R CB -0.251 30.016 30.300 -0.056 0.000 0.884 134 R HN 0.770 nan 8.270 nan 0.000 0.462 135 G N 0.151 108.910 108.800 -0.069 0.000 2.143 135 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.248 135 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.248 135 G C -0.144 174.730 174.900 -0.042 0.000 0.991 135 G CA 0.184 45.254 45.100 -0.050 0.000 0.689 135 G HN 0.605 nan 8.290 nan 0.000 0.522 136 A N -1.331 121.457 122.820 -0.054 0.000 2.540 136 A HA 1.073 5.390 4.320 -0.004 0.000 0.297 136 A C 0.128 177.684 177.584 -0.047 0.000 1.056 136 A CA 0.357 52.369 52.037 -0.042 0.000 0.700 136 A CB 1.468 20.445 19.000 -0.039 0.000 1.280 136 A HN 2.265 nan 8.150 nan 0.000 0.398 137 G N -0.623 108.158 108.800 -0.032 0.000 2.377 137 G HA2 0.764 4.722 3.960 -0.004 0.000 0.297 137 G HA3 0.764 4.722 3.960 -0.004 0.000 0.297 137 G C -1.033 173.864 174.900 -0.005 0.000 1.547 137 G CA 0.382 45.468 45.100 -0.023 0.000 0.833 137 G HN 2.145 nan 8.290 nan 0.000 0.583 138 A N 0.584 123.402 122.820 -0.003 0.000 2.374 138 A HA 0.862 5.180 4.320 -0.004 0.000 0.305 138 A C -0.749 176.854 177.584 0.033 0.000 1.053 138 A CA -0.550 51.488 52.037 0.002 0.000 0.726 138 A CB 1.083 20.057 19.000 -0.043 0.000 1.229 138 A HN 0.844 nan 8.150 nan 0.000 0.431 139 I N 2.157 122.761 120.570 0.058 0.000 2.474 139 I HA 0.477 4.645 4.170 -0.004 0.000 0.294 139 I C -0.860 175.288 176.117 0.052 0.000 1.005 139 I CA -0.977 60.366 61.300 0.072 0.000 1.113 139 I CB 2.224 40.297 38.000 0.122 0.000 1.289 139 I HN 0.316 nan 8.210 nan 0.000 0.436 140 V N 5.716 125.664 119.914 0.055 0.000 2.407 140 V HA 0.360 4.478 4.120 -0.004 0.000 0.291 140 V C -0.317 175.793 176.094 0.028 0.000 1.018 140 V CA -0.831 61.496 62.300 0.045 0.000 0.842 140 V CB 1.439 33.312 31.823 0.083 0.000 0.996 140 V HN 0.624 nan 8.190 nan 0.000 0.426 141 N N 3.915 122.623 118.700 0.013 0.000 2.479 141 N HA 0.451 5.188 4.740 -0.004 0.000 0.285 141 N C -0.550 174.958 175.510 -0.003 0.000 1.075 141 N CA -0.456 52.597 53.050 0.004 0.000 0.967 141 N CB 2.201 40.690 38.487 0.003 0.000 1.137 141 N HN 0.479 nan 8.380 nan 0.000 0.472 142 L N 2.224 123.445 121.223 -0.003 0.000 2.401 142 L HA 0.260 4.597 4.340 -0.004 0.000 0.283 142 L C 1.476 178.350 176.870 0.007 0.000 1.151 142 L CA -0.012 54.827 54.840 -0.002 0.000 0.942 142 L CB 0.050 42.108 42.059 -0.003 0.000 1.283 142 L HN 0.595 nan 8.230 nan 0.000 0.442 143 G N 1.122 109.942 108.800 0.034 0.000 2.624 143 G HA2 0.504 4.461 3.960 -0.004 0.000 0.217 143 G HA3 0.504 4.461 3.960 -0.004 0.000 0.217 143 G C -0.515 174.448 174.900 0.105 0.000 1.506 143 G CA -0.106 45.083 45.100 0.150 0.000 1.072 143 G HN 0.476 nan 8.290 nan 0.000 0.568 144 S N -2.293 113.540 115.700 0.221 0.000 2.578 144 S HA 0.223 4.691 4.470 -0.004 0.000 0.272 144 S C 0.982 175.607 174.600 0.042 0.000 1.145 144 S CA 0.236 58.455 58.200 0.032 0.000 0.835 144 S CB 1.086 64.249 63.200 -0.061 0.000 1.104 144 S HN 0.940 nan 8.310 nan 0.000 0.458 145 M N 2.021 121.578 119.600 -0.071 0.000 2.260 145 M HA -0.015 4.463 4.480 -0.004 0.000 0.261 145 M C 1.165 177.410 176.300 -0.093 0.000 1.066 145 M CA 2.334 57.579 55.300 -0.092 0.000 1.082 145 M CB -0.771 31.683 32.600 -0.243 0.000 1.388 145 M HN 0.400 nan 8.290 nan 0.000 0.419 146 S N 0.831 116.460 115.700 -0.119 0.000 2.555 146 S HA 0.073 4.541 4.470 -0.004 0.000 0.230 146 S C 1.768 176.250 174.600 -0.196 0.000 0.978 146 S CA 0.857 59.000 58.200 -0.094 0.000 0.934 146 S CB -0.419 62.822 63.200 0.068 0.000 0.766 146 S HN 0.804 nan 8.310 nan 0.000 0.533 147 G N 0.708 109.314 108.800 -0.324 0.000 2.985 147 G HA2 0.096 4.053 3.960 -0.004 0.000 0.209 147 G HA3 0.096 4.053 3.960 -0.004 0.000 0.209 147 G C 0.940 175.660 174.900 -0.300 0.000 1.165 147 G CA 0.460 45.215 45.100 -0.574 0.000 0.776 147 G HN 0.481 nan 8.290 nan 0.000 0.541 148 T N 0.160 114.667 114.554 -0.079 0.000 3.098 148 T HA 0.293 4.641 4.350 -0.004 0.000 0.246 148 T C 0.743 175.457 174.700 0.024 0.000 0.983 148 T CA 0.684 62.798 62.100 0.023 0.000 1.094 148 T CB 0.200 69.120 68.868 0.087 0.000 1.035 148 T HN 0.321 nan 8.240 nan 0.000 0.456 149 I N -0.948 119.643 120.570 0.035 0.000 3.436 149 I HA 0.816 4.984 4.170 -0.004 0.000 0.300 149 I C -1.199 174.953 176.117 0.057 0.000 1.131 149 I CA -1.432 59.910 61.300 0.070 0.000 1.001 149 I CB 1.289 39.374 38.000 0.140 0.000 1.305 149 I HN -0.240 nan 8.210 nan 0.000 0.494 150 V N 2.427 122.399 119.914 0.096 0.000 2.495 150 V HA 0.423 4.541 4.120 -0.004 0.000 0.298 150 V C -0.194 175.977 176.094 0.129 0.000 1.031 150 V CA -0.724 61.638 62.300 0.103 0.000 0.871 150 V CB 1.104 32.999 31.823 0.121 0.000 0.988 150 V HN 0.756 nan 8.190 nan 0.000 0.432 151 N N 4.566 123.320 118.700 0.090 0.000 2.444 151 N HA 0.445 5.183 4.740 -0.004 0.000 0.255 151 N C -0.316 175.274 175.510 0.133 0.000 1.255 151 N CA -0.325 52.777 53.050 0.087 0.000 0.933 151 N CB 1.064 39.558 38.487 0.011 0.000 1.143 151 N HN 0.719 nan 8.380 nan 0.000 0.453 152 R N 0.052 120.653 120.500 0.168 0.000 2.774 152 R HA 0.429 4.766 4.340 -0.004 0.000 0.272 152 R C -2.592 173.822 176.300 0.190 0.000 1.000 152 R CA -1.504 54.664 56.100 0.112 0.000 0.906 152 R CB 1.584 31.962 30.300 0.131 0.000 1.227 152 R HN 0.216 nan 8.270 nan 0.000 0.468 153 P HA -0.085 nan 4.420 nan 0.000 0.239 153 P C -0.338 176.676 177.300 -0.476 0.000 1.188 153 P CA 0.590 63.607 63.100 -0.137 0.000 0.794 153 P CB 0.275 31.915 31.700 -0.099 0.000 0.937 154 Q N 1.071 120.720 119.800 -0.252 0.000 2.432 154 Q HA 0.047 4.385 4.340 -0.004 0.000 0.264 154 Q C -1.028 174.734 176.000 -0.397 0.000 1.035 154 Q CA 0.415 56.029 55.803 -0.315 0.000 0.908 154 Q CB 0.075 28.812 28.738 -0.003 0.000 1.280 154 Q HN 0.154 nan 8.270 nan 0.000 0.455 155 F N -0.063 119.913 119.950 0.043 0.000 2.458 155 F HA 0.620 5.144 4.527 -0.006 0.000 0.336 155 F C 0.247 175.994 175.800 -0.090 0.000 1.114 155 F CA -0.800 57.189 58.000 -0.018 0.000 0.987 155 F CB 2.162 41.139 39.000 -0.038 0.000 1.130 155 F HN 0.724 nan 8.300 nan 0.000 0.458 156 A N 1.285 124.156 122.820 0.084 0.000 3.464 156 A HA 0.287 4.605 4.320 -0.004 0.000 0.243 156 A C 0.813 178.428 177.584 0.052 0.000 1.100 156 A CA -0.121 51.906 52.037 -0.017 0.000 0.957 156 A CB -0.386 18.670 19.000 0.093 0.000 1.340 156 A HN 0.758 nan 8.150 nan 0.000 0.645 157 S N 0.294 115.955 115.700 -0.066 0.000 2.400 157 S HA -0.222 4.246 4.470 -0.004 0.000 0.232 157 S C 2.007 176.775 174.600 0.280 0.000 1.025 157 S CA 2.059 60.364 58.200 0.175 0.000 0.993 157 S CB -0.705 62.627 63.200 0.220 0.000 0.808 157 S HN 1.435 nan 8.310 nan 0.000 0.478 158 S N 0.407 116.342 115.700 0.392 0.000 2.399 158 S HA -0.140 4.327 4.470 -0.004 0.000 0.231 158 S C 1.690 176.181 174.600 -0.181 0.000 1.022 158 S CA 0.948 59.033 58.200 -0.192 0.000 0.983 158 S CB -0.972 62.146 63.200 -0.136 0.000 0.803 158 S HN 0.644 nan 8.310 nan 0.000 0.480 159 Y N 2.254 122.514 120.300 -0.067 0.000 2.184 159 Y HA 0.023 4.572 4.550 -0.001 0.000 0.290 159 Y C 2.394 178.231 175.900 -0.106 0.000 1.129 159 Y CA 1.337 59.387 58.100 -0.083 0.000 1.144 159 Y CB -0.308 38.138 38.460 -0.023 0.000 0.995 159 Y HN 0.086 nan 8.280 nan 0.000 0.513 160 M N 0.177 119.798 119.600 0.034 0.000 2.080 160 M HA -0.173 4.304 4.480 -0.004 0.000 0.260 160 M C 2.468 178.676 176.300 -0.153 0.000 1.068 160 M CA 1.793 57.059 55.300 -0.057 0.000 1.109 160 M CB -2.041 30.583 32.600 0.041 0.000 1.342 160 M HN 0.407 nan 8.290 nan 0.000 0.405 161 A N 0.846 123.600 122.820 -0.110 0.000 1.902 161 A HA -0.147 4.171 4.320 -0.004 0.000 0.217 161 A C 2.505 179.953 177.584 -0.227 0.000 1.181 161 A CA 2.578 54.542 52.037 -0.121 0.000 0.623 161 A CB -1.003 17.979 19.000 -0.031 0.000 0.818 161 A HN 0.636 nan 8.150 nan 0.000 0.443 162 S N -0.302 115.203 115.700 -0.325 0.000 2.382 162 S HA -0.176 4.291 4.470 -0.004 0.000 0.228 162 S C 1.852 176.246 174.600 -0.343 0.000 1.027 162 S CA 1.467 59.465 58.200 -0.337 0.000 0.991 162 S CB -0.257 62.729 63.200 -0.356 0.000 0.823 162 S HN 0.436 nan 8.310 nan 0.000 0.469 163 K N 1.389 121.520 120.400 -0.448 0.000 2.155 163 K HA 0.138 4.455 4.320 -0.004 0.000 0.203 163 K C 2.412 178.688 176.600 -0.540 0.000 1.052 163 K CA 1.111 57.100 56.287 -0.497 0.000 0.948 163 K CB -1.411 30.727 32.500 -0.602 0.000 0.728 163 K HN 0.530 nan 8.250 nan 0.000 0.448 164 G N 1.474 110.034 108.800 -0.400 0.000 2.469 164 G HA2 -0.285 3.673 3.960 -0.004 0.000 0.219 164 G HA3 -0.285 3.673 3.960 -0.004 0.000 0.219 164 G C 1.698 176.483 174.900 -0.191 0.000 1.150 164 G CA 1.372 46.300 45.100 -0.288 0.000 0.763 164 G HN 0.384 nan 8.290 nan 0.000 0.561 165 A N -0.024 122.688 122.820 -0.180 0.000 1.898 165 A HA 0.143 4.461 4.320 -0.004 0.000 0.216 165 A C 2.603 180.121 177.584 -0.111 0.000 1.181 165 A CA 1.664 53.619 52.037 -0.137 0.000 0.620 165 A CB -0.607 18.303 19.000 -0.149 0.000 0.819 165 A HN 0.255 nan 8.150 nan 0.000 0.442 166 V N 0.062 119.903 119.914 -0.122 0.000 2.324 166 V HA -0.344 3.774 4.120 -0.004 0.000 0.250 166 V C 2.321 178.465 176.094 0.084 0.000 1.060 166 V CA 2.392 64.671 62.300 -0.034 0.000 1.042 166 V CB -1.192 30.609 31.823 -0.037 0.000 0.650 166 V HN 0.722 nan 8.190 nan 0.000 0.450 167 H N -1.135 117.875 119.070 -0.099 0.000 2.326 167 H HA -0.123 4.427 4.556 -0.011 0.000 0.301 167 H C 2.538 177.821 175.328 -0.076 0.000 1.081 167 H CA 1.220 57.221 56.048 -0.078 0.000 1.334 167 H CB 0.120 29.839 29.762 -0.072 0.000 1.385 167 H HN 0.357 nan 8.280 nan 0.000 0.504 168 Q N 0.943 120.771 119.800 0.046 0.000 2.119 168 Q HA -0.112 4.225 4.340 -0.004 0.000 0.201 168 Q C 2.538 178.506 176.000 -0.053 0.000 0.972 168 Q CA 0.670 56.462 55.803 -0.019 0.000 0.847 168 Q CB -0.347 28.366 28.738 -0.040 0.000 0.903 168 Q HN 0.486 nan 8.270 nan 0.000 0.433 169 L N 0.514 121.701 121.223 -0.060 0.000 2.012 169 L HA -0.212 4.125 4.340 -0.004 0.000 0.210 169 L C 2.080 178.906 176.870 -0.073 0.000 1.073 169 L CA 1.620 56.414 54.840 -0.077 0.000 0.748 169 L CB -0.456 41.565 42.059 -0.063 0.000 0.891 169 L HN 0.157 nan 8.230 nan 0.000 0.431 170 T N -0.144 114.383 114.554 -0.046 0.000 2.684 170 T HA -0.216 4.132 4.350 -0.004 0.000 0.267 170 T C 1.919 176.575 174.700 -0.073 0.000 1.036 170 T CA 1.909 63.979 62.100 -0.050 0.000 1.148 170 T CB -0.207 68.636 68.868 -0.040 0.000 0.863 170 T HN 0.399 nan 8.240 nan 0.000 0.436 171 R N 0.923 121.383 120.500 -0.066 0.000 2.075 171 R HA 0.076 4.413 4.340 -0.004 0.000 0.232 171 R C 2.834 179.074 176.300 -0.099 0.000 1.126 171 R CA 1.205 57.262 56.100 -0.072 0.000 0.963 171 R CB -0.496 29.772 30.300 -0.054 0.000 0.858 171 R HN 0.350 nan 8.270 nan 0.000 0.435 172 A N 1.157 123.908 122.820 -0.115 0.000 1.908 172 A HA -0.138 4.179 4.320 -0.004 0.000 0.218 172 A C 2.125 179.566 177.584 -0.238 0.000 1.181 172 A CA 1.296 53.243 52.037 -0.149 0.000 0.627 172 A CB -0.482 18.430 19.000 -0.146 0.000 0.818 172 A HN 0.190 nan 8.150 nan 0.000 0.445 173 L N -1.279 119.761 121.223 -0.304 0.000 2.209 173 L HA -0.036 4.301 4.340 -0.004 0.000 0.207 173 L C 3.053 179.708 176.870 -0.359 0.000 1.094 173 L CA 0.639 55.127 54.840 -0.587 0.000 0.790 173 L CB -0.614 41.049 42.059 -0.660 0.000 0.932 173 L HN 0.425 nan 8.230 nan 0.000 0.447 174 A N 0.815 123.540 122.820 -0.158 0.000 1.873 174 A HA -0.279 4.038 4.320 -0.004 0.000 0.218 174 A C 2.559 180.114 177.584 -0.049 0.000 1.193 174 A CA 2.241 54.244 52.037 -0.057 0.000 0.629 174 A CB -0.845 18.120 19.000 -0.057 0.000 0.826 174 A HN 0.391 nan 8.150 nan 0.000 0.447 175 A N -0.723 122.048 122.820 -0.083 0.000 1.877 175 A HA -0.199 4.118 4.320 -0.004 0.000 0.216 175 A C 2.055 179.613 177.584 -0.044 0.000 1.186 175 A CA 1.987 53.988 52.037 -0.059 0.000 0.620 175 A CB -0.601 18.358 19.000 -0.067 0.000 0.822 175 A HN 0.692 nan 8.150 nan 0.000 0.443 176 E N -1.798 118.331 120.200 -0.120 0.000 2.150 176 E HA -0.179 4.168 4.350 -0.004 0.000 0.193 176 E C 1.203 177.882 176.600 0.131 0.000 0.985 176 E CA 1.240 57.584 56.400 -0.092 0.000 0.814 176 E CB -0.076 29.442 29.700 -0.304 0.000 0.752 176 E HN 0.792 nan 8.360 nan 0.000 0.466 177 W N -0.765 120.543 121.300 0.012 0.000 3.127 177 W HA 0.461 5.122 4.660 0.003 0.000 0.344 177 W C 1.743 178.262 176.519 0.000 0.000 1.151 177 W CA -0.082 57.269 57.345 0.009 0.000 1.765 177 W CB -0.474 28.994 29.460 0.013 0.000 1.085 177 W HN 0.132 nan 8.180 nan 0.000 0.596 178 A N 0.930 123.853 122.820 0.172 0.000 1.917 178 A HA -0.108 4.209 4.320 -0.004 0.000 0.219 178 A C 2.366 179.999 177.584 0.082 0.000 1.182 178 A CA 2.315 54.407 52.037 0.092 0.000 0.633 178 A CB -1.258 17.765 19.000 0.037 0.000 0.819 178 A HN 0.224 nan 8.150 nan 0.000 0.448 179 G N -1.341 107.510 108.800 0.086 0.000 2.535 179 G HA2 -0.088 3.870 3.960 -0.004 0.000 0.218 179 G HA3 -0.088 3.870 3.960 -0.004 0.000 0.218 179 G C 1.355 176.291 174.900 0.060 0.000 1.122 179 G CA 0.665 45.805 45.100 0.067 0.000 0.769 179 G HN 0.562 nan 8.290 nan 0.000 0.549 180 R N -0.923 119.621 120.500 0.073 0.000 2.629 180 R HA 0.330 4.668 4.340 -0.004 0.000 0.386 180 R C 1.237 177.546 176.300 0.015 0.000 1.071 180 R CA 0.288 56.407 56.100 0.031 0.000 1.104 180 R CB 0.662 30.967 30.300 0.009 0.000 1.370 180 R HN 0.218 nan 8.270 nan 0.000 0.574 181 G N 0.726 109.549 108.800 0.038 0.000 2.147 181 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.244 181 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.244 181 G C -0.067 174.846 174.900 0.021 0.000 1.005 181 G CA 0.060 45.173 45.100 0.023 0.000 0.713 181 G HN 0.151 nan 8.290 nan 0.000 0.515 182 V N 1.230 121.180 119.914 0.059 0.000 2.357 182 V HA 0.512 4.629 4.120 -0.004 0.000 0.284 182 V C 0.796 176.964 176.094 0.123 0.000 1.018 182 V CA -0.851 61.496 62.300 0.079 0.000 0.841 182 V CB 1.293 33.162 31.823 0.077 0.000 0.991 182 V HN 0.397 nan 8.190 nan 0.000 0.437 183 R N 3.185 123.727 120.500 0.069 0.000 2.459 183 R HA 0.780 5.117 4.340 -0.004 0.000 0.281 183 R C -1.214 175.126 176.300 0.066 0.000 1.050 183 R CA -0.583 55.545 56.100 0.047 0.000 1.055 183 R CB 1.833 32.129 30.300 -0.007 0.000 1.045 183 R HN 0.495 nan 8.270 nan 0.000 0.495 184 V N 3.038 122.978 119.914 0.043 0.000 2.567 184 V HA 0.350 4.467 4.120 -0.004 0.000 0.298 184 V C -0.732 175.358 176.094 -0.007 0.000 1.047 184 V CA -0.946 61.377 62.300 0.040 0.000 0.880 184 V CB 1.726 33.581 31.823 0.053 0.000 1.009 184 V HN 0.804 nan 8.190 nan 0.000 0.429 185 N N 2.157 120.850 118.700 -0.012 0.000 2.357 185 N HA 0.865 5.603 4.740 -0.004 0.000 0.284 185 N C -0.790 174.699 175.510 -0.034 0.000 1.236 185 N CA -0.423 52.608 53.050 -0.032 0.000 0.774 185 N CB 2.870 41.337 38.487 -0.033 0.000 1.534 185 N HN 0.799 nan 8.380 nan 0.000 0.478 186 A N 0.891 123.670 122.820 -0.069 0.000 2.401 186 A HA 0.734 5.051 4.320 -0.004 0.000 0.310 186 A C -0.789 176.739 177.584 -0.093 0.000 1.075 186 A CA -0.559 51.425 52.037 -0.089 0.000 0.746 186 A CB 0.990 19.896 19.000 -0.158 0.000 1.277 186 A HN 0.536 nan 8.150 nan 0.000 0.425 187 L N 0.976 122.164 121.223 -0.058 0.000 2.343 187 L HA 0.644 4.981 4.340 -0.004 0.000 0.275 187 L C 0.553 177.383 176.870 -0.067 0.000 1.056 187 L CA -0.443 54.371 54.840 -0.043 0.000 0.804 187 L CB 1.889 43.946 42.059 -0.004 0.000 1.203 187 L HN 0.807 nan 8.230 nan 0.000 0.440 188 A N 3.754 126.536 122.820 -0.062 0.000 2.938 188 A HA 0.587 4.904 4.320 -0.004 0.000 0.344 188 A C -2.522 175.039 177.584 -0.039 0.000 1.142 188 A CA -1.422 50.601 52.037 -0.022 0.000 0.841 188 A CB -0.164 18.828 19.000 -0.012 0.000 1.083 188 A HN 0.309 nan 8.150 nan 0.000 0.479 189 P HA 0.253 nan 4.420 nan 0.000 0.269 189 P C 0.963 178.168 177.300 -0.158 0.000 1.215 189 P CA 0.396 63.454 63.100 -0.071 0.000 0.780 189 P CB 0.952 32.624 31.700 -0.047 0.000 0.898 190 G N 0.887 109.574 108.800 -0.188 0.000 2.485 190 G HA2 0.164 4.121 3.960 -0.004 0.000 0.260 190 G HA3 0.164 4.121 3.960 -0.004 0.000 0.260 190 G C -0.816 173.852 174.900 -0.386 0.000 1.459 190 G CA -0.395 44.478 45.100 -0.378 0.000 1.060 190 G HN 0.336 nan 8.290 nan 0.000 0.546 191 Y N -0.947 119.207 120.300 -0.243 0.000 2.620 191 Y HA 0.333 4.882 4.550 -0.001 0.000 0.330 191 Y C 0.616 176.509 175.900 -0.013 0.000 1.186 191 Y CA 0.026 58.025 58.100 -0.169 0.000 1.467 191 Y CB 0.603 38.964 38.460 -0.166 0.000 1.262 191 Y HN 0.054 nan 8.280 nan 0.000 0.550 192 V N 2.529 122.540 119.914 0.161 0.000 2.540 192 V HA 0.536 4.654 4.120 -0.004 0.000 0.302 192 V C 0.005 176.194 176.094 0.158 0.000 1.035 192 V CA -1.575 60.800 62.300 0.125 0.000 0.873 192 V CB 1.685 33.545 31.823 0.061 0.000 0.992 192 V HN 0.887 nan 8.190 nan 0.000 0.428 193 A N 3.853 126.758 122.820 0.142 0.000 2.898 193 A HA 0.490 4.807 4.320 -0.004 0.000 0.288 193 A C 0.780 178.406 177.584 0.071 0.000 1.771 193 A CA 0.663 52.769 52.037 0.115 0.000 1.383 193 A CB -0.934 18.122 19.000 0.093 0.000 1.028 193 A HN 1.076 nan 8.150 nan 0.000 0.595 194 T N -2.529 112.069 114.554 0.072 0.000 2.693 194 T HA 0.456 4.803 4.350 -0.004 0.000 0.278 194 T C 0.772 175.493 174.700 0.035 0.000 0.994 194 T CA -0.443 61.683 62.100 0.044 0.000 1.033 194 T CB 0.803 69.695 68.868 0.040 0.000 1.342 194 T HN 0.203 nan 8.240 nan 0.000 0.538 195 E N -0.047 120.167 120.200 0.022 0.000 2.118 195 E HA -0.128 4.220 4.350 -0.004 0.000 0.195 195 E C 1.810 178.424 176.600 0.023 0.000 0.992 195 E CA 1.243 57.652 56.400 0.015 0.000 0.804 195 E CB -0.341 29.366 29.700 0.011 0.000 0.741 195 E HN 0.718 nan 8.360 nan 0.000 0.458 196 M N 0.460 120.079 119.600 0.033 0.000 2.358 196 M HA -0.123 4.354 4.480 -0.004 0.000 0.264 196 M C 1.243 177.577 176.300 0.057 0.000 1.064 196 M CA 1.825 57.145 55.300 0.034 0.000 1.093 196 M CB 0.058 32.677 32.600 0.032 0.000 1.401 196 M HN 0.020 nan 8.290 nan 0.000 0.440 197 T N -2.656 111.952 114.554 0.090 0.000 3.200 197 T HA 0.185 4.532 4.350 -0.004 0.000 0.284 197 T C 1.092 175.842 174.700 0.083 0.000 1.009 197 T CA -0.401 61.802 62.100 0.172 0.000 0.907 197 T CB -0.114 68.937 68.868 0.305 0.000 1.120 197 T HN 0.416 nan 8.240 nan 0.000 0.534 198 L N 1.459 122.692 121.223 0.017 0.000 2.023 198 L HA 0.137 4.474 4.340 -0.004 0.000 0.205 198 L C 2.561 179.377 176.870 -0.090 0.000 1.073 198 L CA 1.350 56.160 54.840 -0.049 0.000 0.745 198 L CB -0.218 41.818 42.059 -0.040 0.000 0.900 198 L HN 0.080 nan 8.230 nan 0.000 0.435 199 K N -0.542 119.825 120.400 -0.055 0.000 2.113 199 K HA -0.228 4.090 4.320 -0.004 0.000 0.208 199 K C 1.972 178.504 176.600 -0.113 0.000 1.047 199 K CA 2.062 58.308 56.287 -0.069 0.000 0.928 199 K CB -0.281 32.200 32.500 -0.031 0.000 0.716 199 K HN 0.408 nan 8.250 nan 0.000 0.446 200 M N -0.220 119.317 119.600 -0.105 0.000 2.287 200 M HA -0.037 4.441 4.480 -0.004 0.000 0.266 200 M C 1.925 177.926 176.300 -0.498 0.000 1.079 200 M CA 1.182 56.358 55.300 -0.207 0.000 1.146 200 M CB -0.034 32.579 32.600 0.022 0.000 1.374 200 M HN -0.010 nan 8.290 nan 0.000 0.435 201 R N 0.394 120.614 120.500 -0.467 0.000 2.237 201 R HA -0.084 4.253 4.340 -0.004 0.000 0.219 201 R C 1.440 177.323 176.300 -0.696 0.000 1.080 201 R CA 0.816 56.459 56.100 -0.761 0.000 0.995 201 R CB -0.178 29.733 30.300 -0.647 0.000 0.875 201 R HN 0.476 nan 8.270 nan 0.000 0.462 202 E N 0.227 120.184 120.200 -0.406 0.000 2.481 202 E HA -0.017 4.330 4.350 -0.004 0.000 0.195 202 E C -0.065 176.393 176.600 -0.237 0.000 1.047 202 E CA 0.245 56.472 56.400 -0.288 0.000 0.867 202 E CB 0.363 29.949 29.700 -0.189 0.000 0.858 202 E HN 0.097 nan 8.360 nan 0.000 0.513 203 R N 0.476 120.814 120.500 -0.269 0.000 2.396 203 R HA 0.150 4.487 4.340 -0.004 0.000 0.292 203 R C -2.107 174.081 176.300 -0.186 0.000 1.240 203 R CA -1.683 54.297 56.100 -0.200 0.000 1.270 203 R CB 0.950 31.137 30.300 -0.187 0.000 1.108 203 R HN -0.051 nan 8.270 nan 0.000 0.573 204 P HA -0.255 nan 4.420 nan 0.000 0.218 204 P C 1.030 178.281 177.300 -0.082 0.000 1.146 204 P CA 1.078 64.146 63.100 -0.053 0.000 0.813 204 P CB 0.282 31.965 31.700 -0.029 0.000 0.778 205 E N -0.557 119.588 120.200 -0.092 0.000 2.409 205 E HA -0.137 4.210 4.350 -0.004 0.000 0.198 205 E C 1.250 177.782 176.600 -0.112 0.000 1.024 205 E CA 1.097 57.448 56.400 -0.082 0.000 0.861 205 E CB -0.662 29.000 29.700 -0.062 0.000 0.788 205 E HN 0.214 nan 8.360 nan 0.000 0.521 206 L N -0.743 120.358 121.223 -0.203 0.000 2.347 206 L HA 0.151 4.489 4.340 -0.004 0.000 0.196 206 L C 2.104 178.606 176.870 -0.613 0.000 1.072 206 L CA 0.646 55.282 54.840 -0.339 0.000 0.817 206 L CB -0.944 40.861 42.059 -0.424 0.000 1.029 206 L HN 0.025 nan 8.230 nan 0.000 0.478 207 F N 1.217 120.708 119.950 -0.764 0.000 2.134 207 F HA -0.186 4.339 4.527 -0.004 0.000 0.299 207 F C 2.338 177.958 175.800 -0.299 0.000 1.097 207 F CA 1.658 59.215 58.000 -0.739 0.000 1.264 207 F CB -0.053 38.626 39.000 -0.536 0.000 1.001 207 F HN 0.167 nan 8.300 nan 0.000 0.479 208 E N -1.042 119.036 120.200 -0.204 0.000 2.153 208 E HA -0.164 4.184 4.350 -0.004 0.000 0.194 208 E C 2.078 178.616 176.600 -0.104 0.000 0.988 208 E CA 1.667 57.967 56.400 -0.166 0.000 0.811 208 E CB -0.232 29.428 29.700 -0.067 0.000 0.746 208 E HN 0.334 nan 8.360 nan 0.000 0.466 209 T N 0.060 114.585 114.554 -0.049 0.000 2.777 209 T HA -0.150 4.197 4.350 -0.004 0.000 0.266 209 T C 1.073 175.908 174.700 0.225 0.000 1.040 209 T CA 0.994 63.145 62.100 0.085 0.000 1.141 209 T CB -0.240 68.706 68.868 0.130 0.000 0.868 209 T HN 0.282 nan 8.240 nan 0.000 0.444 210 W N 1.613 122.822 121.300 -0.151 0.000 2.317 210 W HA 0.013 4.673 4.660 0.000 0.000 0.318 210 W C 2.092 178.597 176.519 -0.023 0.000 1.227 210 W CA 0.318 57.572 57.345 -0.151 0.000 1.269 210 W CB -1.395 27.715 29.460 -0.583 0.000 1.155 210 W HN 0.261 nan 8.180 nan 0.000 0.484 211 L N -0.861 120.366 121.223 0.007 0.000 2.109 211 L HA -0.147 4.191 4.340 -0.004 0.000 0.207 211 L C 1.989 178.922 176.870 0.106 0.000 1.086 211 L CA 1.578 56.413 54.840 -0.008 0.000 0.760 211 L CB -1.006 40.933 42.059 -0.201 0.000 0.910 211 L HN -0.120 nan 8.230 nan 0.000 0.437 212 D N -0.227 120.226 120.400 0.087 0.000 2.149 212 D HA -0.195 4.442 4.640 -0.004 0.000 0.198 212 D C 2.154 178.595 176.300 0.235 0.000 0.990 212 D CA 1.158 55.229 54.000 0.118 0.000 0.839 212 D CB 0.141 40.970 40.800 0.049 0.000 0.948 212 D HN 0.112 nan 8.370 nan 0.000 0.460 213 M N -0.209 119.555 119.600 0.273 0.000 2.595 213 M HA 0.055 4.532 4.480 -0.004 0.000 0.248 213 M C 0.202 176.691 176.300 0.315 0.000 1.119 213 M CA 0.700 56.173 55.300 0.288 0.000 1.079 213 M CB -0.037 32.709 32.600 0.243 0.000 1.472 213 M HN -0.181 nan 8.290 nan 0.000 0.501 214 T N 1.549 116.306 114.554 0.338 0.000 2.753 214 T HA 0.236 4.583 4.350 -0.004 0.000 0.297 214 T C -1.824 172.857 174.700 -0.031 0.000 0.981 214 T CA -1.206 60.994 62.100 0.167 0.000 0.956 214 T CB 1.815 70.839 68.868 0.260 0.000 0.936 214 T HN -0.014 nan 8.240 nan 0.000 0.463 215 P HA -0.108 nan 4.420 nan 0.000 0.216 215 P C 1.551 178.754 177.300 -0.161 0.000 1.157 215 P CA 1.292 64.050 63.100 -0.569 0.000 0.880 215 P CB 0.050 31.249 31.700 -0.834 0.000 0.791 216 M N -2.364 117.165 119.600 -0.119 0.000 2.632 216 M HA 0.038 4.515 4.480 -0.004 0.000 0.256 216 M C 1.038 177.346 176.300 0.013 0.000 1.080 216 M CA 1.174 56.451 55.300 -0.039 0.000 1.084 216 M CB -0.919 31.663 32.600 -0.030 0.000 1.439 216 M HN 0.064 nan 8.290 nan 0.000 0.509 217 G N 2.835 111.658 108.800 0.038 0.000 2.249 217 G HA2 -0.295 3.663 3.960 -0.004 0.000 0.273 217 G HA3 -0.295 3.663 3.960 -0.004 0.000 0.273 217 G C -0.036 174.893 174.900 0.048 0.000 1.036 217 G CA 0.875 46.009 45.100 0.057 0.000 0.824 217 G HN 0.638 nan 8.290 nan 0.000 0.504 218 R N -2.490 118.049 120.500 0.066 0.000 2.690 218 R HA 0.633 4.971 4.340 -0.004 0.000 0.269 218 R C -0.228 176.151 176.300 0.132 0.000 1.037 218 R CA -0.718 55.434 56.100 0.087 0.000 0.877 218 R CB 0.170 30.517 30.300 0.077 0.000 1.255 218 R HN 0.196 nan 8.270 nan 0.000 0.467 219 C N 1.508 120.920 119.300 0.187 0.000 2.657 219 C HA 0.535 4.993 4.460 -0.004 0.000 0.404 219 C C 1.451 176.527 174.990 0.144 0.000 1.291 219 C CA 0.642 59.796 59.018 0.226 0.000 2.218 219 C CB 0.644 28.569 27.740 0.308 0.000 2.687 219 C HN 0.837 nan 8.230 nan 0.000 0.634 220 G N 1.368 110.239 108.800 0.119 0.000 2.572 220 G HA2 0.379 4.336 3.960 -0.004 0.000 0.261 220 G HA3 0.379 4.336 3.960 -0.004 0.000 0.261 220 G C -0.488 174.455 174.900 0.072 0.000 1.197 220 G CA -0.118 45.025 45.100 0.071 0.000 0.870 220 G HN 0.744 nan 8.290 nan 0.000 0.548 221 E N 1.003 121.231 120.200 0.048 0.000 2.231 221 E HA 0.185 4.532 4.350 -0.004 0.000 0.277 221 E C -1.425 175.191 176.600 0.028 0.000 0.999 221 E CA -1.837 54.587 56.400 0.040 0.000 0.827 221 E CB 2.126 31.844 29.700 0.029 0.000 1.101 221 E HN 0.087 nan 8.360 nan 0.000 0.393 222 P HA -0.223 nan 4.420 nan 0.000 0.216 222 P C 1.276 178.577 177.300 0.002 0.000 1.154 222 P CA 1.703 64.809 63.100 0.011 0.000 0.865 222 P CB 0.140 31.843 31.700 0.005 0.000 0.789 223 S N -0.855 114.848 115.700 0.004 0.000 2.447 223 S HA -0.143 4.324 4.470 -0.004 0.000 0.233 223 S C 1.789 176.392 174.600 0.005 0.000 1.006 223 S CA 0.944 59.146 58.200 0.003 0.000 0.957 223 S CB -1.019 62.184 63.200 0.005 0.000 0.773 223 S HN 0.274 nan 8.310 nan 0.000 0.507 224 E N 0.466 120.670 120.200 0.006 0.000 2.216 224 E HA 0.030 4.378 4.350 -0.004 0.000 0.192 224 E C 1.580 178.184 176.600 0.007 0.000 0.988 224 E CA 0.649 57.051 56.400 0.003 0.000 0.834 224 E CB -0.049 29.653 29.700 0.004 0.000 0.772 224 E HN 0.483 nan 8.360 nan 0.000 0.479 225 I N 0.817 121.391 120.570 0.007 0.000 2.339 225 I HA -0.069 4.099 4.170 -0.004 0.000 0.245 225 I C 2.518 178.644 176.117 0.015 0.000 1.096 225 I CA 0.715 62.021 61.300 0.009 0.000 1.408 225 I CB -1.422 36.578 38.000 0.001 0.000 1.092 225 I HN -0.028 nan 8.210 nan 0.000 0.423 226 A N 1.547 124.367 122.820 0.000 0.000 1.903 226 A HA -0.260 4.058 4.320 -0.004 0.000 0.219 226 A C 2.581 180.202 177.584 0.062 0.000 1.191 226 A CA 2.711 54.747 52.037 -0.002 0.000 0.638 226 A CB -1.021 17.961 19.000 -0.029 0.000 0.823 226 A HN 0.422 nan 8.150 nan 0.000 0.451 227 A N -0.500 122.350 122.820 0.051 0.000 1.948 227 A HA 0.069 4.386 4.320 -0.004 0.000 0.220 227 A C 2.489 180.141 177.584 0.113 0.000 1.177 227 A CA 2.476 54.552 52.037 0.064 0.000 0.636 227 A CB -0.981 18.023 19.000 0.007 0.000 0.815 227 A HN 1.210 nan 8.150 nan 0.000 0.449 228 A N -0.513 122.368 122.820 0.102 0.000 1.929 228 A HA 0.285 4.602 4.320 -0.004 0.000 0.216 228 A C 2.474 180.192 177.584 0.224 0.000 1.176 228 A CA 1.703 53.836 52.037 0.160 0.000 0.628 228 A CB -0.895 18.165 19.000 0.100 0.000 0.816 228 A HN 1.035 nan 8.150 nan 0.000 0.444 229 A N -0.214 122.707 122.820 0.168 0.000 1.902 229 A HA -0.062 4.256 4.320 -0.004 0.000 0.217 229 A C 2.096 179.878 177.584 0.329 0.000 1.181 229 A CA 1.750 53.906 52.037 0.198 0.000 0.623 229 A CB -0.633 18.433 19.000 0.111 0.000 0.818 229 A HN 0.657 nan 8.150 nan 0.000 0.443 230 L N -1.091 120.367 121.223 0.391 0.000 2.012 230 L HA -0.153 4.185 4.340 -0.004 0.000 0.210 230 L C 2.194 179.225 176.870 0.268 0.000 1.073 230 L CA 2.507 57.580 54.840 0.388 0.000 0.748 230 L CB -1.040 41.219 42.059 0.333 0.000 0.891 230 L HN 0.465 nan 8.230 nan 0.000 0.431 231 F N -0.045 120.014 119.950 0.181 0.000 2.065 231 F HA -0.276 4.246 4.527 -0.009 0.000 0.298 231 F C 2.116 178.010 175.800 0.157 0.000 1.112 231 F CA 2.165 60.300 58.000 0.224 0.000 1.212 231 F CB -0.669 38.442 39.000 0.185 0.000 0.975 231 F HN 0.090 nan 8.300 nan 0.000 0.476 232 L N -0.035 121.094 121.223 -0.156 0.000 2.131 232 L HA -0.187 4.150 4.340 -0.004 0.000 0.210 232 L C 2.708 179.453 176.870 -0.208 0.000 1.092 232 L CA 1.184 55.842 54.840 -0.305 0.000 0.759 232 L CB -1.124 40.907 42.059 -0.047 0.000 0.903 232 L HN 0.336 nan 8.230 nan 0.000 0.435 233 A N -0.564 122.206 122.820 -0.083 0.000 2.021 233 A HA -0.007 4.310 4.320 -0.004 0.000 0.216 233 A C 1.504 178.984 177.584 -0.174 0.000 1.163 233 A CA 0.737 52.714 52.037 -0.099 0.000 0.676 233 A CB -0.280 18.659 19.000 -0.102 0.000 0.818 233 A HN 0.456 nan 8.150 nan 0.000 0.453 234 S N -0.903 114.699 115.700 -0.163 0.000 2.669 234 S HA 0.398 4.865 4.470 -0.004 0.000 0.270 234 S C -1.857 172.643 174.600 -0.167 0.000 1.225 234 S CA -0.978 57.137 58.200 -0.141 0.000 0.991 234 S CB 0.651 63.835 63.200 -0.027 0.000 0.987 234 S HN 0.020 nan 8.310 nan 0.000 0.552 235 P HA -0.031 nan 4.420 nan 0.000 0.222 235 P C 1.380 178.573 177.300 -0.179 0.000 1.142 235 P CA 1.519 64.527 63.100 -0.153 0.000 0.788 235 P CB -0.306 31.305 31.700 -0.148 0.000 0.767 236 A N 0.338 123.024 122.820 -0.223 0.000 1.940 236 A HA -0.077 4.240 4.320 -0.004 0.000 0.219 236 A C 1.988 179.526 177.584 -0.076 0.000 1.176 236 A CA 1.809 53.732 52.037 -0.190 0.000 0.631 236 A CB -1.339 17.558 19.000 -0.170 0.000 0.814 236 A HN 0.241 nan 8.150 nan 0.000 0.446 237 A N 0.262 122.881 122.820 -0.335 0.000 2.640 237 A HA 0.408 4.726 4.320 -0.004 0.000 0.282 237 A C 1.687 179.173 177.584 -0.163 0.000 1.357 237 A CA 0.728 52.498 52.037 -0.445 0.000 0.946 237 A CB -0.819 17.614 19.000 -0.946 0.000 1.065 237 A HN 0.784 nan 8.150 nan 0.000 0.541 238 S N -1.457 114.208 115.700 -0.060 0.000 2.481 238 S HA -0.115 4.353 4.470 -0.004 0.000 0.231 238 S C 1.161 175.829 174.600 0.113 0.000 0.996 238 S CA 0.938 59.135 58.200 -0.005 0.000 0.942 238 S CB -0.457 62.733 63.200 -0.016 0.000 0.768 238 S HN 0.573 nan 8.310 nan 0.000 0.520 239 Y N 1.770 122.054 120.300 -0.026 0.000 2.607 239 Y HA 0.507 5.060 4.550 0.004 0.000 0.266 239 Y C -0.251 175.654 175.900 0.008 0.000 1.178 239 Y CA -1.352 56.747 58.100 -0.001 0.000 1.226 239 Y CB 0.377 38.848 38.460 0.018 0.000 1.144 239 Y HN 0.066 nan 8.280 nan 0.000 0.528 240 V N 0.973 120.882 119.914 -0.008 0.000 2.311 240 V HA 0.415 4.533 4.120 -0.004 0.000 0.275 240 V C 0.057 176.099 176.094 -0.087 0.000 1.022 240 V CA -0.324 61.945 62.300 -0.051 0.000 0.830 240 V CB 1.174 32.986 31.823 -0.019 0.000 1.012 240 V HN 0.184 nan 8.190 nan 0.000 0.452 241 T N 2.902 117.389 114.554 -0.112 0.000 2.909 241 T HA 0.610 4.958 4.350 -0.004 0.000 0.299 241 T C 0.741 175.394 174.700 -0.079 0.000 1.073 241 T CA 0.652 62.704 62.100 -0.081 0.000 0.999 241 T CB 1.503 70.332 68.868 -0.065 0.000 1.098 241 T HN 1.429 nan 8.240 nan 0.000 0.477 242 G N 1.802 110.566 108.800 -0.060 0.000 2.155 242 G HA2 -0.037 3.921 3.960 -0.004 0.000 0.257 242 G HA3 -0.037 3.921 3.960 -0.004 0.000 0.257 242 G C 0.344 175.205 174.900 -0.064 0.000 0.983 242 G CA 0.351 45.413 45.100 -0.063 0.000 0.676 242 G HN 1.256 nan 8.290 nan 0.000 0.528 243 A N 0.079 122.864 122.820 -0.058 0.000 2.340 243 A HA 0.714 5.032 4.320 -0.004 0.000 0.268 243 A C 0.316 177.851 177.584 -0.082 0.000 1.100 243 A CA -0.301 51.706 52.037 -0.050 0.000 0.803 243 A CB 0.480 19.474 19.000 -0.010 0.000 1.043 243 A HN 0.594 nan 8.150 nan 0.000 0.488 244 I N 3.304 123.811 120.570 -0.105 0.000 2.371 244 I HA 0.185 4.353 4.170 -0.004 0.000 0.282 244 I C -0.563 175.487 176.117 -0.111 0.000 1.031 244 I CA -0.418 60.768 61.300 -0.190 0.000 1.180 244 I CB 0.731 38.551 38.000 -0.300 0.000 1.336 244 I HN 0.530 nan 8.210 nan 0.000 0.467 245 L N 6.889 128.068 121.223 -0.074 0.000 2.261 245 L HA 0.603 4.940 4.340 -0.004 0.000 0.289 245 L C 0.541 177.391 176.870 -0.033 0.000 1.059 245 L CA -0.212 54.618 54.840 -0.017 0.000 0.816 245 L CB 0.958 43.048 42.059 0.052 0.000 1.191 245 L HN 0.639 nan 8.230 nan 0.000 0.431 246 A N 5.115 127.917 122.820 -0.030 0.000 2.451 246 A HA 0.499 4.816 4.320 -0.004 0.000 0.266 246 A C -0.166 177.403 177.584 -0.026 0.000 1.119 246 A CA -0.241 51.779 52.037 -0.028 0.000 0.786 246 A CB 0.017 19.004 19.000 -0.021 0.000 1.061 246 A HN 0.625 nan 8.150 nan 0.000 0.503 247 V N 4.292 124.188 119.914 -0.030 0.000 2.320 247 V HA 0.232 4.350 4.120 -0.004 0.000 0.257 247 V C -0.461 175.610 176.094 -0.038 0.000 0.996 247 V CA 0.027 62.311 62.300 -0.028 0.000 0.928 247 V CB 0.459 32.273 31.823 -0.015 0.000 1.169 247 V HN 1.030 nan 8.190 nan 0.000 0.475 248 D N 0.847 121.224 120.400 -0.037 0.000 2.562 248 D HA 0.196 4.833 4.640 -0.004 0.000 0.246 248 D C 1.318 177.614 176.300 -0.006 0.000 1.347 248 D CA 0.331 54.306 54.000 -0.042 0.000 0.800 248 D CB 0.528 41.299 40.800 -0.047 0.000 1.111 248 D HN 0.555 nan 8.370 nan 0.000 0.508 249 G N 0.293 109.079 108.800 -0.023 0.000 2.179 249 G HA2 -0.042 3.916 3.960 -0.004 0.000 0.257 249 G HA3 -0.042 3.916 3.960 -0.004 0.000 0.257 249 G C 1.228 176.071 174.900 -0.096 0.000 1.010 249 G CA 0.651 45.730 45.100 -0.035 0.000 0.736 249 G HN 1.471 nan 8.290 nan 0.000 0.513 250 G N -2.023 106.712 108.800 -0.108 0.000 2.157 250 G HA2 -0.277 3.680 3.960 -0.004 0.000 0.239 250 G HA3 -0.277 3.680 3.960 -0.004 0.000 0.239 250 G C 0.841 175.615 174.900 -0.210 0.000 0.982 250 G CA 1.256 46.231 45.100 -0.208 0.000 0.650 250 G HN 1.501 nan 8.290 nan 0.000 0.527 251 Y N 1.949 122.136 120.300 -0.190 0.000 2.128 251 Y HA -0.155 4.391 4.550 -0.008 0.000 0.284 251 Y C 3.024 178.877 175.900 -0.077 0.000 1.154 251 Y CA 3.199 61.221 58.100 -0.130 0.000 1.149 251 Y CB -0.090 38.305 38.460 -0.108 0.000 0.976 251 Y HN 0.499 nan 8.280 nan 0.000 0.505 252 T N -2.879 111.763 114.554 0.146 0.000 3.163 252 T HA -0.043 4.305 4.350 -0.004 0.000 0.260 252 T C 1.681 176.382 174.700 0.003 0.000 1.156 252 T CA 0.848 63.006 62.100 0.097 0.000 1.072 252 T CB -0.788 68.136 68.868 0.094 0.000 0.937 252 T HN 0.171 nan 8.240 nan 0.000 0.528 253 V N -0.541 119.319 119.914 -0.090 0.000 2.307 253 V HA 0.028 4.146 4.120 -0.004 0.000 0.245 253 V C 1.721 177.815 176.094 -0.001 0.000 1.045 253 V CA 0.506 62.739 62.300 -0.111 0.000 1.024 253 V CB -0.616 31.062 31.823 -0.241 0.000 0.651 253 V HN 0.521 nan 8.190 nan 0.000 0.449 254 W N 0.000 121.238 121.300 -0.104 0.000 2.388 254 W HA 0.000 4.657 4.660 -0.006 0.000 0.303 254 W CA 0.000 57.275 57.345 -0.117 0.000 1.226 254 W CB 0.000 29.356 29.460 -0.173 0.000 1.126 254 W HN 0.000 nan 8.180 nan 0.000 0.535