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 2w21_1_A DATA FIRST_RESID 3 DATA SEQUENCE DSQTLVVKLG TSVLTGGSRR LNRAHIVELV RQCAQLHAAG HRIVIVTSGA DATA SEQUENCE IAAGREHLGY PELPATIASK QLLAAVGQSR LIQLWEQLFS IYGIHVGQML DATA SEQUENCE LTRADMEDRE RFLNARDTLR ALLDNNVVPV INENDAVATA XIKVGDNDNL DATA SEQUENCE SALAAILAGA DKLLLLTDQK GLYTADPRSN PQAELIKDVY GIDDALRAIA DATA SEQUENCE XXXXXXXXXG GMSTKLQAAD VACRAGIDTI IAAGSKPGVI GDVMEGISVG DATA SEQUENCE TLFHAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.337 176.300 0.062 0.000 2.045 3 D CA 0.000 54.015 54.000 0.026 0.000 0.868 3 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 4 S N 1.514 117.225 115.700 0.020 0.000 3.530 4 S HA 0.154 4.623 4.470 -0.001 0.000 0.279 4 S C 0.201 174.888 174.600 0.146 0.000 1.280 4 S CA -0.311 57.903 58.200 0.023 0.000 0.946 4 S CB -0.806 62.361 63.200 -0.055 0.000 1.501 4 S HN 0.195 nan 8.310 nan 0.000 0.498 5 Q N 2.277 122.274 119.800 0.329 0.000 2.432 5 Q HA 0.131 4.471 4.340 -0.001 0.000 0.264 5 Q C -0.128 175.940 176.000 0.113 0.000 1.035 5 Q CA 0.484 56.383 55.803 0.161 0.000 0.908 5 Q CB 0.661 29.411 28.738 0.021 0.000 1.280 5 Q HN 0.495 nan 8.270 nan 0.000 0.455 6 T N 2.656 117.232 114.554 0.038 0.000 2.797 6 T HA 0.564 4.913 4.350 -0.001 0.000 0.279 6 T C -0.967 173.726 174.700 -0.012 0.000 0.991 6 T CA -0.599 61.510 62.100 0.015 0.000 0.979 6 T CB 0.739 69.609 68.868 0.004 0.000 0.943 6 T HN 0.389 nan 8.240 nan 0.000 0.444 7 L N 3.763 124.976 121.223 -0.018 0.000 2.464 7 L HA 0.780 5.120 4.340 -0.001 0.000 0.266 7 L C -1.475 175.378 176.870 -0.028 0.000 0.965 7 L CA -0.665 54.156 54.840 -0.032 0.000 0.833 7 L CB 1.814 43.843 42.059 -0.051 0.000 1.296 7 L HN 0.425 nan 8.230 nan 0.000 0.405 8 V N 5.214 125.108 119.914 -0.033 0.000 2.427 8 V HA 0.592 4.712 4.120 -0.001 0.000 0.286 8 V C -0.358 175.717 176.094 -0.031 0.000 1.034 8 V CA -0.546 61.731 62.300 -0.039 0.000 0.893 8 V CB 1.716 33.513 31.823 -0.044 0.000 0.982 8 V HN 0.591 nan 8.190 nan 0.000 0.452 9 V N 5.248 125.144 119.914 -0.031 0.000 2.384 9 V HA 0.463 4.583 4.120 -0.001 0.000 0.287 9 V C 0.061 176.146 176.094 -0.015 0.000 1.020 9 V CA -0.842 61.452 62.300 -0.010 0.000 0.850 9 V CB 1.674 33.506 31.823 0.016 0.000 0.987 9 V HN 0.776 nan 8.190 nan 0.000 0.436 10 K N 5.487 125.886 120.400 -0.001 0.000 2.206 10 K HA 0.631 4.951 4.320 -0.001 0.000 0.264 10 K C -1.507 175.119 176.600 0.043 0.000 0.967 10 K CA -0.568 55.722 56.287 0.004 0.000 0.844 10 K CB 1.406 33.901 32.500 -0.007 0.000 1.099 10 K HN 0.625 nan 8.250 nan 0.000 0.441 11 L N 3.555 124.821 121.223 0.072 0.000 2.316 11 L HA 0.416 4.756 4.340 -0.001 0.000 0.280 11 L C 0.803 177.736 176.870 0.105 0.000 1.006 11 L CA -0.904 54.008 54.840 0.120 0.000 0.836 11 L CB 1.747 43.943 42.059 0.228 0.000 1.221 11 L HN 0.706 nan 8.230 nan 0.000 0.418 12 G N 1.038 109.886 108.800 0.079 0.000 2.588 12 G HA2 0.299 4.259 3.960 -0.001 0.000 0.281 12 G HA3 0.299 4.259 3.960 -0.001 0.000 0.281 12 G C 0.725 175.668 174.900 0.071 0.000 1.236 12 G CA -0.188 44.951 45.100 0.065 0.000 0.969 12 G HN 0.587 nan 8.290 nan 0.000 0.504 13 T N 0.345 114.933 114.554 0.056 0.000 2.708 13 T HA -0.205 4.144 4.350 -0.001 0.000 0.266 13 T C 2.873 177.595 174.700 0.038 0.000 1.037 13 T CA 2.218 64.348 62.100 0.050 0.000 1.146 13 T CB -0.388 68.505 68.868 0.041 0.000 0.865 13 T HN 0.662 nan 8.240 nan 0.000 0.435 14 S N 1.199 116.919 115.700 0.034 0.000 2.402 14 S HA -0.057 4.413 4.470 -0.001 0.000 0.229 14 S C 2.147 176.761 174.600 0.023 0.000 1.021 14 S CA 0.721 58.934 58.200 0.022 0.000 0.974 14 S CB -0.853 62.362 63.200 0.026 0.000 0.800 14 S HN 0.291 nan 8.310 nan 0.000 0.484 15 V N 1.862 121.805 119.914 0.047 0.000 2.407 15 V HA -0.063 4.056 4.120 -0.001 0.000 0.248 15 V C 2.484 178.608 176.094 0.050 0.000 1.055 15 V CA 1.634 63.974 62.300 0.067 0.000 1.049 15 V CB -0.714 31.163 31.823 0.090 0.000 0.662 15 V HN 0.488 nan 8.190 nan 0.000 0.455 16 L N 0.310 121.556 121.223 0.039 0.000 2.179 16 L HA -0.076 4.263 4.340 -0.001 0.000 0.208 16 L C 2.438 179.276 176.870 -0.053 0.000 1.096 16 L CA 1.864 56.709 54.840 0.009 0.000 0.779 16 L CB -0.617 41.470 42.059 0.047 0.000 0.922 16 L HN 0.557 nan 8.230 nan 0.000 0.443 17 T N -4.051 110.470 114.554 -0.055 0.000 3.086 17 T HA 0.187 4.536 4.350 -0.001 0.000 0.250 17 T C 1.355 175.956 174.700 -0.165 0.000 1.074 17 T CA 0.310 62.360 62.100 -0.083 0.000 0.988 17 T CB 0.294 69.144 68.868 -0.031 0.000 0.988 17 T HN 0.364 nan 8.240 nan 0.000 0.530 18 G N 1.457 110.129 108.800 -0.213 0.000 2.390 18 G HA2 0.078 4.038 3.960 -0.001 0.000 0.299 18 G HA3 0.078 4.038 3.960 -0.001 0.000 0.299 18 G C 1.079 175.900 174.900 -0.131 0.000 1.002 18 G CA 0.225 45.155 45.100 -0.282 0.000 0.979 18 G HN 1.752 nan 8.290 nan 0.000 0.513 19 G N -1.832 106.931 108.800 -0.062 0.000 2.225 19 G HA2 0.056 4.016 3.960 -0.001 0.000 0.267 19 G HA3 0.056 4.016 3.960 -0.001 0.000 0.267 19 G C 0.868 175.748 174.900 -0.033 0.000 1.024 19 G CA 1.624 46.707 45.100 -0.029 0.000 0.784 19 G HN 2.424 nan 8.290 nan 0.000 0.507 20 S N -1.252 114.421 115.700 -0.044 0.000 2.721 20 S HA 0.771 5.241 4.470 -0.001 0.000 0.296 20 S C 1.205 175.806 174.600 0.002 0.000 1.093 20 S CA 0.085 58.268 58.200 -0.030 0.000 0.959 20 S CB 1.199 64.371 63.200 -0.045 0.000 1.301 20 S HN 0.909 nan 8.310 nan 0.000 0.550 21 R N -0.993 119.523 120.500 0.026 0.000 2.508 21 R HA 0.401 4.740 4.340 -0.001 0.000 0.300 21 R C 0.413 176.810 176.300 0.161 0.000 0.970 21 R CA -0.314 55.845 56.100 0.098 0.000 1.102 21 R CB -0.337 30.029 30.300 0.111 0.000 1.246 21 R HN 0.616 nan 8.270 nan 0.000 0.539 22 R N 1.354 121.908 120.500 0.091 0.000 2.532 22 R HA 0.488 4.828 4.340 -0.001 0.000 0.295 22 R C -0.446 175.858 176.300 0.007 0.000 0.968 22 R CA -0.715 55.431 56.100 0.077 0.000 0.916 22 R CB 0.552 30.894 30.300 0.071 0.000 1.124 22 R HN 0.174 nan 8.270 nan 0.000 0.463 23 L N 2.361 123.579 121.223 -0.008 0.000 2.455 23 L HA 0.125 4.465 4.340 -0.001 0.000 0.272 23 L C 0.215 177.042 176.870 -0.072 0.000 1.174 23 L CA -0.190 54.620 54.840 -0.049 0.000 0.869 23 L CB 0.954 42.977 42.059 -0.061 0.000 1.130 23 L HN 0.773 nan 8.230 nan 0.000 0.474 24 N N 4.113 122.750 118.700 -0.105 0.000 2.527 24 N HA 0.174 4.914 4.740 -0.001 0.000 0.236 24 N C 0.812 176.280 175.510 -0.070 0.000 0.999 24 N CA -0.313 52.672 53.050 -0.108 0.000 0.935 24 N CB 0.835 39.177 38.487 -0.241 0.000 1.132 24 N HN 0.499 nan 8.380 nan 0.000 0.511 25 R N 2.177 122.638 120.500 -0.064 0.000 2.120 25 R HA -0.067 4.272 4.340 -0.001 0.000 0.234 25 R C 1.742 178.021 176.300 -0.035 0.000 1.123 25 R CA 1.451 57.502 56.100 -0.082 0.000 0.975 25 R CB -0.181 30.071 30.300 -0.079 0.000 0.866 25 R HN 0.546 nan 8.270 nan 0.000 0.446 26 A N 1.107 123.946 122.820 0.031 0.000 1.908 26 A HA -0.220 4.099 4.320 -0.001 0.000 0.218 26 A C 1.667 179.279 177.584 0.046 0.000 1.181 26 A CA 1.663 53.730 52.037 0.050 0.000 0.627 26 A CB -0.598 18.461 19.000 0.097 0.000 0.818 26 A HN 0.301 nan 8.150 nan 0.000 0.445 27 H N -0.419 118.610 119.070 -0.068 0.000 2.326 27 H HA 0.039 4.595 4.556 -0.001 0.000 0.301 27 H C 1.969 177.241 175.328 -0.092 0.000 1.081 27 H CA 1.647 57.658 56.048 -0.061 0.000 1.334 27 H CB -0.297 29.436 29.762 -0.048 0.000 1.385 27 H HN 0.465 nan 8.280 nan 0.000 0.504 28 I N -0.768 119.790 120.570 -0.020 0.000 2.076 28 I HA -0.289 3.881 4.170 -0.001 0.000 0.237 28 I C 2.467 178.470 176.117 -0.190 0.000 1.059 28 I CA 1.220 62.407 61.300 -0.189 0.000 1.317 28 I CB -0.506 37.236 38.000 -0.430 0.000 1.037 28 I HN 0.107 nan 8.210 nan 0.000 0.398 29 V N 0.856 120.668 119.914 -0.171 0.000 2.313 29 V HA -0.385 3.735 4.120 -0.001 0.000 0.253 29 V C 2.520 178.559 176.094 -0.092 0.000 1.070 29 V CA 2.500 64.728 62.300 -0.120 0.000 1.057 29 V CB -0.406 31.382 31.823 -0.058 0.000 0.653 29 V HN 0.453 nan 8.190 nan 0.000 0.450 30 E N -0.289 119.864 120.200 -0.079 0.000 2.085 30 E HA -0.194 4.156 4.350 -0.001 0.000 0.194 30 E C 1.949 178.502 176.600 -0.079 0.000 0.994 30 E CA 1.880 58.234 56.400 -0.077 0.000 0.801 30 E CB -0.389 29.249 29.700 -0.104 0.000 0.743 30 E HN 0.693 nan 8.360 nan 0.000 0.453 31 L N -0.968 120.217 121.223 -0.062 0.000 2.005 31 L HA -0.161 4.179 4.340 -0.001 0.000 0.207 31 L C 2.399 179.225 176.870 -0.072 0.000 1.072 31 L CA 0.840 55.666 54.840 -0.024 0.000 0.744 31 L CB -0.694 41.401 42.059 0.060 0.000 0.895 31 L HN 0.023 nan 8.230 nan 0.000 0.433 32 V N 0.020 119.836 119.914 -0.164 0.000 2.313 32 V HA -0.402 3.718 4.120 -0.001 0.000 0.253 32 V C 2.743 178.560 176.094 -0.462 0.000 1.070 32 V CA 2.146 64.183 62.300 -0.437 0.000 1.057 32 V CB -0.700 30.745 31.823 -0.629 0.000 0.653 32 V HN 0.424 nan 8.190 nan 0.000 0.450 33 R N -0.480 119.785 120.500 -0.393 0.000 2.094 33 R HA -0.250 4.089 4.340 -0.001 0.000 0.239 33 R C 2.487 178.605 176.300 -0.302 0.000 1.137 33 R CA 2.300 58.122 56.100 -0.464 0.000 0.943 33 R CB -0.257 29.932 30.300 -0.184 0.000 0.850 33 R HN 0.674 nan 8.270 nan 0.000 0.433 34 Q N -0.877 118.831 119.800 -0.153 0.000 2.119 34 Q HA -0.165 4.174 4.340 -0.001 0.000 0.201 34 Q C 2.409 178.387 176.000 -0.037 0.000 0.972 34 Q CA 1.443 57.202 55.803 -0.073 0.000 0.847 34 Q CB -0.094 28.622 28.738 -0.036 0.000 0.903 34 Q HN 0.447 nan 8.270 nan 0.000 0.433 35 C N 0.712 120.002 119.300 -0.017 0.000 2.429 35 C HA -0.123 4.337 4.460 -0.001 0.000 0.277 35 C C 2.933 178.001 174.990 0.130 0.000 1.262 35 C CA 0.846 59.929 59.018 0.109 0.000 1.733 35 C CB -1.177 26.731 27.740 0.280 0.000 2.010 35 C HN 0.638 nan 8.230 nan 0.000 0.483 36 A N 0.359 123.165 122.820 -0.023 0.000 1.902 36 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 36 A C 2.118 179.724 177.584 0.036 0.000 1.181 36 A CA 1.609 53.624 52.037 -0.037 0.000 0.623 36 A CB -0.648 18.097 19.000 -0.425 0.000 0.818 36 A HN 0.769 nan 8.150 nan 0.000 0.443 37 Q N -0.309 119.476 119.800 -0.024 0.000 2.096 37 Q HA -0.161 4.178 4.340 -0.001 0.000 0.204 37 Q C 2.049 178.109 176.000 0.100 0.000 0.982 37 Q CA 1.585 57.410 55.803 0.037 0.000 0.850 37 Q CB -0.432 28.314 28.738 0.014 0.000 0.901 37 Q HN 0.685 nan 8.270 nan 0.000 0.422 38 L N -0.362 120.939 121.223 0.130 0.000 2.131 38 L HA -0.124 4.216 4.340 -0.001 0.000 0.206 38 L C 2.650 179.665 176.870 0.241 0.000 1.087 38 L CA 0.847 55.825 54.840 0.230 0.000 0.767 38 L CB -0.646 41.509 42.059 0.161 0.000 0.917 38 L HN 0.357 nan 8.230 nan 0.000 0.441 39 H N 0.707 119.838 119.070 0.102 0.000 2.352 39 H HA -0.173 4.382 4.556 -0.001 0.000 0.299 39 H C 2.118 177.467 175.328 0.036 0.000 1.097 39 H CA 1.696 57.785 56.048 0.068 0.000 1.311 39 H CB 0.398 30.199 29.762 0.064 0.000 1.377 39 H HN 0.333 nan 8.280 nan 0.000 0.504 40 A N 1.021 123.931 122.820 0.149 0.000 1.972 40 A HA -0.006 4.314 4.320 -0.001 0.000 0.219 40 A C 2.444 180.017 177.584 -0.019 0.000 1.169 40 A CA 1.273 53.352 52.037 0.070 0.000 0.635 40 A CB -0.777 18.286 19.000 0.105 0.000 0.810 40 A HN 0.512 nan 8.150 nan 0.000 0.446 41 A N -1.305 121.504 122.820 -0.017 0.000 2.258 41 A HA 0.383 4.703 4.320 -0.001 0.000 0.206 41 A C 1.744 179.149 177.584 -0.299 0.000 1.222 41 A CA 1.169 53.139 52.037 -0.112 0.000 0.822 41 A CB -1.348 17.628 19.000 -0.040 0.000 0.804 41 A HN 1.907 nan 8.150 nan 0.000 0.483 42 G N -1.080 107.565 108.800 -0.258 0.000 2.153 42 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.252 42 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.252 42 G C 0.169 174.878 174.900 -0.317 0.000 0.994 42 G CA 0.399 45.322 45.100 -0.295 0.000 0.698 42 G HN 0.726 nan 8.290 nan 0.000 0.521 43 H N -0.231 118.788 119.070 -0.085 0.000 2.597 43 H HA 0.501 5.057 4.556 -0.001 0.000 0.370 43 H C 0.878 176.170 175.328 -0.060 0.000 1.281 43 H CA 0.016 56.033 56.048 -0.052 0.000 1.422 43 H CB 0.574 30.328 29.762 -0.014 0.000 1.524 43 H HN 0.286 nan 8.280 nan 0.000 0.607 44 R N 1.018 121.592 120.500 0.124 0.000 2.387 44 R HA 0.433 4.773 4.340 -0.001 0.000 0.314 44 R C -0.485 175.855 176.300 0.067 0.000 0.958 44 R CA -0.499 55.639 56.100 0.064 0.000 0.846 44 R CB 1.305 31.621 30.300 0.026 0.000 1.147 44 R HN 0.375 nan 8.270 nan 0.000 0.447 45 I N 3.731 124.342 120.570 0.069 0.000 2.465 45 I HA 0.374 4.544 4.170 -0.001 0.000 0.291 45 I C -0.418 175.671 176.117 -0.046 0.000 1.014 45 I CA -0.933 60.382 61.300 0.025 0.000 1.093 45 I CB 1.966 40.005 38.000 0.066 0.000 1.267 45 I HN 0.295 nan 8.210 nan 0.000 0.431 46 V N 6.347 126.225 119.914 -0.060 0.000 2.495 46 V HA 0.480 4.600 4.120 -0.001 0.000 0.298 46 V C 0.026 176.047 176.094 -0.122 0.000 1.031 46 V CA -0.630 61.608 62.300 -0.104 0.000 0.871 46 V CB 2.631 34.401 31.823 -0.087 0.000 0.988 46 V HN 0.391 nan 8.190 nan 0.000 0.432 47 I N 5.012 125.463 120.570 -0.199 0.000 2.354 47 I HA 0.427 4.596 4.170 -0.001 0.000 0.292 47 I C -0.271 175.694 176.117 -0.252 0.000 0.989 47 I CA -0.496 60.645 61.300 -0.265 0.000 1.188 47 I CB 1.833 39.512 38.000 -0.534 0.000 1.342 47 I HN 0.263 nan 8.210 nan 0.000 0.457 48 V N 5.374 125.187 119.914 -0.169 0.000 2.334 48 V HA 0.287 4.407 4.120 -0.001 0.000 0.281 48 V C 0.317 176.359 176.094 -0.087 0.000 1.016 48 V CA -0.444 61.782 62.300 -0.124 0.000 0.832 48 V CB 1.624 33.405 31.823 -0.071 0.000 0.999 48 V HN 0.819 nan 8.190 nan 0.000 0.439 49 T N 3.925 118.424 114.554 -0.093 0.000 2.794 49 T HA 0.528 4.877 4.350 -0.001 0.000 0.280 49 T C 0.469 175.223 174.700 0.090 0.000 0.987 49 T CA -0.116 62.009 62.100 0.042 0.000 0.993 49 T CB 1.235 70.138 68.868 0.057 0.000 0.939 49 T HN 0.688 nan 8.240 nan 0.000 0.449 50 S N 2.594 118.369 115.700 0.124 0.000 2.337 50 S HA 0.673 5.143 4.470 -0.001 0.000 0.258 50 S C 1.602 176.275 174.600 0.121 0.000 1.178 50 S CA 0.025 58.283 58.200 0.097 0.000 1.023 50 S CB -0.193 63.051 63.200 0.073 0.000 1.136 50 S HN 1.445 nan 8.310 nan 0.000 0.458 51 G N 0.289 109.141 108.800 0.085 0.000 2.179 51 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.260 51 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.260 51 G C 0.983 175.918 174.900 0.058 0.000 0.977 51 G CA 0.722 45.865 45.100 0.072 0.000 0.641 51 G HN 0.943 nan 8.290 nan 0.000 0.533 52 A N -0.069 122.787 122.820 0.060 0.000 1.948 52 A HA 0.152 4.471 4.320 -0.001 0.000 0.220 52 A C 2.356 179.954 177.584 0.023 0.000 1.177 52 A CA 2.029 54.092 52.037 0.043 0.000 0.636 52 A CB -0.298 18.726 19.000 0.040 0.000 0.815 52 A HN 0.803 nan 8.150 nan 0.000 0.449 53 I N -0.928 119.656 120.570 0.023 0.000 2.296 53 I HA -0.131 4.038 4.170 -0.001 0.000 0.242 53 I C 2.961 179.082 176.117 0.006 0.000 1.087 53 I CA 0.739 62.047 61.300 0.014 0.000 1.393 53 I CB -0.398 37.612 38.000 0.018 0.000 1.093 53 I HN 0.333 nan 8.210 nan 0.000 0.421 54 A N 1.104 123.935 122.820 0.018 0.000 1.909 54 A HA -0.377 3.943 4.320 -0.001 0.000 0.221 54 A C 2.490 180.067 177.584 -0.012 0.000 1.223 54 A CA 2.774 54.822 52.037 0.020 0.000 0.658 54 A CB -1.235 17.785 19.000 0.032 0.000 0.831 54 A HN 0.480 nan 8.150 nan 0.000 0.462 55 A N -1.117 121.698 122.820 -0.008 0.000 1.933 55 A HA 0.141 4.460 4.320 -0.001 0.000 0.218 55 A C 2.454 180.018 177.584 -0.033 0.000 1.175 55 A CA 2.025 54.048 52.037 -0.023 0.000 0.628 55 A CB -1.380 17.610 19.000 -0.016 0.000 0.814 55 A HN 0.924 nan 8.150 nan 0.000 0.444 56 G N -0.618 108.166 108.800 -0.027 0.000 2.422 56 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.218 56 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.218 56 G C 1.757 176.611 174.900 -0.076 0.000 1.140 56 G CA 0.777 45.865 45.100 -0.020 0.000 0.775 56 G HN 0.583 nan 8.290 nan 0.000 0.545 57 R N 0.355 120.772 120.500 -0.139 0.000 2.057 57 R HA 0.017 4.357 4.340 -0.001 0.000 0.229 57 R C 2.412 178.305 176.300 -0.679 0.000 1.136 57 R CA 1.247 57.172 56.100 -0.291 0.000 0.952 57 R CB -0.553 29.630 30.300 -0.195 0.000 0.848 57 R HN 0.566 nan 8.270 nan 0.000 0.430 58 E N 0.846 120.663 120.200 -0.637 0.000 2.035 58 E HA -0.332 4.018 4.350 -0.001 0.000 0.204 58 E C 1.950 178.347 176.600 -0.339 0.000 1.025 58 E CA 1.934 57.950 56.400 -0.641 0.000 0.835 58 E CB -0.289 29.318 29.700 -0.155 0.000 0.764 58 E HN 0.376 nan 8.360 nan 0.000 0.457 59 H N -0.249 118.684 119.070 -0.229 0.000 2.457 59 H HA -0.024 4.532 4.556 -0.000 0.000 0.297 59 H C 1.618 176.872 175.328 -0.125 0.000 1.092 59 H CA 1.573 57.542 56.048 -0.132 0.000 1.309 59 H CB 0.002 29.712 29.762 -0.086 0.000 1.382 59 H HN 0.212 nan 8.280 nan 0.000 0.535 60 L N -0.921 120.196 121.223 -0.177 0.000 2.628 60 L HA 0.216 4.556 4.340 -0.001 0.000 0.229 60 L C 1.135 177.912 176.870 -0.155 0.000 1.137 60 L CA 0.311 55.049 54.840 -0.169 0.000 0.909 60 L CB 0.222 42.223 42.059 -0.096 0.000 1.137 60 L HN 0.512 nan 8.230 nan 0.000 0.470 61 G N -0.426 108.253 108.800 -0.201 0.000 2.298 61 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.287 61 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.287 61 G C -0.016 174.951 174.900 0.111 0.000 1.075 61 G CA -0.143 44.941 45.100 -0.026 0.000 0.960 61 G HN 0.399 nan 8.290 nan 0.000 0.502 62 Y N -3.120 117.176 120.300 -0.007 0.000 2.980 62 Y HA -0.193 4.357 4.550 -0.000 0.000 0.199 62 Y C -0.522 175.376 175.900 -0.004 0.000 1.319 62 Y CA 0.197 58.296 58.100 -0.002 0.000 0.877 62 Y CB -2.036 36.423 38.460 -0.003 0.000 1.259 62 Y HN 0.559 nan 8.280 nan 0.000 0.437 63 P HA 0.126 nan 4.420 nan 0.000 0.274 63 P C 0.087 177.414 177.300 0.045 0.000 1.237 63 P CA -0.202 62.923 63.100 0.041 0.000 0.793 63 P CB 1.077 32.782 31.700 0.008 0.000 0.977 64 E N 1.372 121.593 120.200 0.035 0.000 2.152 64 E HA 0.350 4.699 4.350 -0.001 0.000 0.285 64 E C -0.418 176.195 176.600 0.021 0.000 1.043 64 E CA -0.214 56.204 56.400 0.030 0.000 0.839 64 E CB 0.303 30.018 29.700 0.024 0.000 1.069 64 E HN 0.368 nan 8.360 nan 0.000 0.399 65 L N 4.482 125.717 121.223 0.020 0.000 2.388 65 L HA 0.462 4.801 4.340 -0.001 0.000 0.264 65 L C -2.002 174.876 176.870 0.014 0.000 0.998 65 L CA -2.122 52.727 54.840 0.015 0.000 0.817 65 L CB 1.711 43.778 42.059 0.013 0.000 1.338 65 L HN 0.309 nan 8.230 nan 0.000 0.414 66 P HA 0.040 nan 4.420 nan 0.000 0.267 66 P C -0.271 177.035 177.300 0.011 0.000 1.200 66 P CA -0.357 62.749 63.100 0.010 0.000 0.772 66 P CB 0.768 32.473 31.700 0.008 0.000 0.855 67 A N 2.444 125.271 122.820 0.011 0.000 2.810 67 A HA 0.197 4.517 4.320 -0.001 0.000 0.247 67 A C 0.715 178.305 177.584 0.010 0.000 1.576 67 A CA -0.133 51.911 52.037 0.011 0.000 1.294 67 A CB -1.315 17.691 19.000 0.011 0.000 0.976 67 A HN 0.571 nan 8.150 nan 0.000 0.631 68 T N -0.481 114.078 114.554 0.009 0.000 2.788 68 T HA 0.270 4.620 4.350 -0.001 0.000 0.287 68 T C 1.613 176.318 174.700 0.009 0.000 1.007 68 T CA -0.388 61.717 62.100 0.008 0.000 1.005 68 T CB 0.690 69.562 68.868 0.007 0.000 1.012 68 T HN 0.279 nan 8.240 nan 0.000 0.530 69 I N 0.810 121.385 120.570 0.008 0.000 2.226 69 I HA -0.179 3.991 4.170 -0.001 0.000 0.245 69 I C 2.726 178.848 176.117 0.008 0.000 1.100 69 I CA 1.332 62.637 61.300 0.008 0.000 1.374 69 I CB -0.526 37.479 38.000 0.007 0.000 1.057 69 I HN 0.809 nan 8.210 nan 0.000 0.413 70 A N -0.291 122.533 122.820 0.007 0.000 2.131 70 A HA -0.173 4.147 4.320 -0.001 0.000 0.220 70 A C 2.398 179.986 177.584 0.007 0.000 1.158 70 A CA 2.031 54.072 52.037 0.007 0.000 0.665 70 A CB -0.486 18.518 19.000 0.006 0.000 0.795 70 A HN 0.423 nan 8.150 nan 0.000 0.460 71 S N -0.703 115.002 115.700 0.008 0.000 2.406 71 S HA 0.065 4.535 4.470 -0.001 0.000 0.224 71 S C 2.407 177.012 174.600 0.009 0.000 1.030 71 S CA 1.289 59.494 58.200 0.008 0.000 0.958 71 S CB -0.164 63.042 63.200 0.010 0.000 0.811 71 S HN 0.815 nan 8.310 nan 0.000 0.489 72 K N 1.677 122.083 120.400 0.010 0.000 2.057 72 K HA -0.049 4.271 4.320 -0.001 0.000 0.207 72 K C 1.904 178.510 176.600 0.010 0.000 1.049 72 K CA 1.546 57.840 56.287 0.011 0.000 0.931 72 K CB -1.056 31.451 32.500 0.012 0.000 0.714 72 K HN 0.508 nan 8.250 nan 0.000 0.440 73 Q N -0.302 119.503 119.800 0.009 0.000 2.046 73 Q HA -0.079 4.261 4.340 -0.001 0.000 0.200 73 Q C 2.414 178.419 176.000 0.008 0.000 0.975 73 Q CA 1.587 57.395 55.803 0.008 0.000 0.836 73 Q CB -0.387 28.355 28.738 0.008 0.000 0.896 73 Q HN 0.670 nan 8.270 nan 0.000 0.428 74 L N -1.216 120.012 121.223 0.008 0.000 2.083 74 L HA -0.121 4.219 4.340 -0.001 0.000 0.209 74 L C 1.976 178.850 176.870 0.008 0.000 1.083 74 L CA 1.576 56.420 54.840 0.008 0.000 0.752 74 L CB -0.795 41.268 42.059 0.007 0.000 0.899 74 L HN 0.073 nan 8.230 nan 0.000 0.433 75 L N 0.554 121.781 121.223 0.005 0.000 1.989 75 L HA -0.223 4.116 4.340 -0.001 0.000 0.211 75 L C 3.001 179.874 176.870 0.005 0.000 1.071 75 L CA 1.519 56.359 54.840 0.001 0.000 0.749 75 L CB -1.119 40.939 42.059 -0.001 0.000 0.890 75 L HN 0.484 nan 8.230 nan 0.000 0.431 76 A N -0.100 122.724 122.820 0.008 0.000 1.940 76 A HA -0.197 4.123 4.320 -0.001 0.000 0.219 76 A C 2.533 180.123 177.584 0.010 0.000 1.176 76 A CA 1.828 53.871 52.037 0.010 0.000 0.631 76 A CB -0.742 18.266 19.000 0.012 0.000 0.814 76 A HN 0.439 nan 8.150 nan 0.000 0.446 77 A N -0.730 122.095 122.820 0.009 0.000 1.908 77 A HA -0.017 4.303 4.320 -0.001 0.000 0.218 77 A C 2.261 179.849 177.584 0.007 0.000 1.181 77 A CA 1.943 53.985 52.037 0.008 0.000 0.627 77 A CB -0.840 18.165 19.000 0.009 0.000 0.818 77 A HN 0.387 nan 8.150 nan 0.000 0.445 78 V N -0.417 119.503 119.914 0.011 0.000 2.346 78 V HA -0.081 4.039 4.120 -0.001 0.000 0.244 78 V C 2.851 178.935 176.094 -0.017 0.000 1.037 78 V CA 1.764 64.072 62.300 0.014 0.000 1.029 78 V CB -1.396 30.457 31.823 0.050 0.000 0.663 78 V HN 0.596 nan 8.190 nan 0.000 0.454 79 G N -0.655 108.140 108.800 -0.009 0.000 2.469 79 G HA2 -0.387 3.573 3.960 -0.001 0.000 0.219 79 G HA3 -0.387 3.573 3.960 -0.001 0.000 0.219 79 G C 1.528 176.422 174.900 -0.009 0.000 1.150 79 G CA 1.316 46.406 45.100 -0.017 0.000 0.763 79 G HN 0.511 nan 8.290 nan 0.000 0.561 80 Q N 1.248 121.052 119.800 0.007 0.000 2.119 80 Q HA -0.088 4.252 4.340 -0.001 0.000 0.201 80 Q C 2.651 178.661 176.000 0.017 0.000 0.972 80 Q CA 2.022 57.841 55.803 0.026 0.000 0.847 80 Q CB -0.521 28.232 28.738 0.024 0.000 0.903 80 Q HN 0.476 nan 8.270 nan 0.000 0.433 81 S N -0.511 115.184 115.700 -0.009 0.000 2.419 81 S HA -0.160 4.310 4.470 -0.001 0.000 0.235 81 S C 1.818 176.390 174.600 -0.047 0.000 1.019 81 S CA 0.869 59.056 58.200 -0.022 0.000 0.982 81 S CB -0.169 63.011 63.200 -0.034 0.000 0.789 81 S HN 0.387 nan 8.310 nan 0.000 0.490 82 R N 0.175 120.627 120.500 -0.079 0.000 2.064 82 R HA 0.274 4.613 4.340 -0.001 0.000 0.221 82 R C 2.424 178.705 176.300 -0.033 0.000 1.136 82 R CA 0.713 56.745 56.100 -0.112 0.000 0.980 82 R CB -1.080 29.098 30.300 -0.203 0.000 0.876 82 R HN 0.378 nan 8.270 nan 0.000 0.437 83 L N 1.122 122.353 121.223 0.014 0.000 2.010 83 L HA -0.282 4.058 4.340 -0.001 0.000 0.219 83 L C 2.444 179.455 176.870 0.235 0.000 1.077 83 L CA 1.636 56.540 54.840 0.108 0.000 0.773 83 L CB -0.346 41.807 42.059 0.157 0.000 0.892 83 L HN 0.142 nan 8.230 nan 0.000 0.436 84 I N -0.136 120.546 120.570 0.187 0.000 2.133 84 I HA -0.336 3.834 4.170 -0.001 0.000 0.238 84 I C 2.543 178.773 176.117 0.190 0.000 1.074 84 I CA 1.676 63.103 61.300 0.210 0.000 1.342 84 I CB -0.587 37.479 38.000 0.109 0.000 1.053 84 I HN 0.354 nan 8.210 nan 0.000 0.404 85 Q N -0.200 119.658 119.800 0.097 0.000 2.082 85 Q HA -0.313 4.027 4.340 -0.001 0.000 0.211 85 Q C 2.296 178.337 176.000 0.069 0.000 1.002 85 Q CA 2.953 58.794 55.803 0.065 0.000 0.868 85 Q CB -0.541 28.203 28.738 0.009 0.000 0.931 85 Q HN 0.506 nan 8.270 nan 0.000 0.414 86 L N -0.372 120.866 121.223 0.025 0.000 1.989 86 L HA -0.165 4.175 4.340 -0.001 0.000 0.211 86 L C 1.834 178.704 176.870 -0.001 0.000 1.071 86 L CA 2.075 56.883 54.840 -0.053 0.000 0.749 86 L CB -0.742 41.212 42.059 -0.175 0.000 0.890 86 L HN 0.427 nan 8.230 nan 0.000 0.431 87 W N -0.224 121.117 121.300 0.068 0.000 2.402 87 W HA -0.146 4.513 4.660 -0.000 0.000 0.286 87 W C 2.696 179.346 176.519 0.219 0.000 1.221 87 W CA 1.054 58.486 57.345 0.144 0.000 1.257 87 W CB -0.131 29.430 29.460 0.169 0.000 1.120 87 W HN 0.217 nan 8.180 nan 0.000 0.551 88 E N 0.719 121.145 120.200 0.377 0.000 2.051 88 E HA -0.227 4.123 4.350 -0.001 0.000 0.192 88 E C 1.793 178.530 176.600 0.228 0.000 0.991 88 E CA 1.659 58.222 56.400 0.272 0.000 0.799 88 E CB -0.274 29.530 29.700 0.173 0.000 0.748 88 E HN 0.423 nan 8.360 nan 0.000 0.449 89 Q N -0.065 119.827 119.800 0.154 0.000 2.083 89 Q HA -0.014 4.325 4.340 -0.001 0.000 0.198 89 Q C 2.559 178.613 176.000 0.089 0.000 0.969 89 Q CA 1.110 56.970 55.803 0.095 0.000 0.838 89 Q CB -0.022 28.742 28.738 0.042 0.000 0.900 89 Q HN 0.280 nan 8.270 nan 0.000 0.436 90 L N -0.654 120.610 121.223 0.068 0.000 2.046 90 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 90 L C 2.101 179.028 176.870 0.094 0.000 1.077 90 L CA 1.230 56.079 54.840 0.014 0.000 0.747 90 L CB -0.413 41.574 42.059 -0.120 0.000 0.896 90 L HN 0.220 nan 8.230 nan 0.000 0.432 91 F N -0.550 119.504 119.950 0.174 0.000 2.206 91 F HA -0.181 4.345 4.527 -0.001 0.000 0.298 91 F C 2.961 178.829 175.800 0.113 0.000 1.090 91 F CA 1.334 59.431 58.000 0.162 0.000 1.323 91 F CB -0.168 38.894 39.000 0.103 0.000 1.028 91 F HN -0.011 nan 8.300 nan 0.000 0.492 92 S N 0.574 116.436 115.700 0.269 0.000 2.402 92 S HA -0.223 4.247 4.470 -0.001 0.000 0.233 92 S C 2.070 176.710 174.600 0.067 0.000 1.030 92 S CA 1.348 59.627 58.200 0.131 0.000 1.003 92 S CB -0.540 62.727 63.200 0.112 0.000 0.813 92 S HN 0.331 nan 8.310 nan 0.000 0.477 93 I N -0.018 120.578 120.570 0.043 0.000 2.151 93 I HA -0.219 3.951 4.170 -0.001 0.000 0.243 93 I C 1.175 177.167 176.117 -0.210 0.000 1.080 93 I CA 1.487 62.712 61.300 -0.124 0.000 1.339 93 I CB -0.324 37.531 38.000 -0.241 0.000 1.039 93 I HN 0.377 nan 8.210 nan 0.000 0.409 94 Y N 1.078 121.388 120.300 0.018 0.000 2.471 94 Y HA 0.266 4.816 4.550 -0.001 0.000 0.321 94 Y C 1.618 177.524 175.900 0.011 0.000 1.195 94 Y CA 0.112 58.227 58.100 0.025 0.000 1.272 94 Y CB -0.763 37.725 38.460 0.046 0.000 1.097 94 Y HN 0.241 nan 8.280 nan 0.000 0.507 95 G N 1.406 110.247 108.800 0.068 0.000 2.390 95 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.299 95 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.299 95 G C -0.090 174.732 174.900 -0.130 0.000 1.002 95 G CA 0.258 45.337 45.100 -0.035 0.000 0.979 95 G HN 0.463 nan 8.290 nan 0.000 0.513 96 I N 0.940 121.453 120.570 -0.096 0.000 2.377 96 I HA 0.353 4.523 4.170 -0.001 0.000 0.293 96 I C 0.594 176.543 176.117 -0.281 0.000 0.987 96 I CA -1.174 59.971 61.300 -0.258 0.000 1.185 96 I CB 1.083 38.924 38.000 -0.265 0.000 1.341 96 I HN 0.094 nan 8.210 nan 0.000 0.455 97 H N 4.793 123.816 119.070 -0.079 0.000 2.546 97 H HA 0.544 5.099 4.556 -0.001 0.000 0.365 97 H C -0.242 174.985 175.328 -0.168 0.000 1.220 97 H CA -0.469 55.538 56.048 -0.068 0.000 1.386 97 H CB 2.017 31.758 29.762 -0.035 0.000 1.510 97 H HN 0.407 nan 8.280 nan 0.000 0.591 98 V N -1.440 118.492 119.914 0.029 0.000 2.962 98 V HA 0.889 5.009 4.120 -0.001 0.000 0.313 98 V C 0.023 176.094 176.094 -0.039 0.000 1.099 98 V CA -0.862 61.385 62.300 -0.088 0.000 0.971 98 V CB 1.945 33.727 31.823 -0.068 0.000 1.028 98 V HN 0.908 nan 8.190 nan 0.000 0.430 99 G N 2.033 110.786 108.800 -0.078 0.000 2.707 99 G HA2 0.533 4.493 3.960 -0.001 0.000 0.299 99 G HA3 0.533 4.493 3.960 -0.001 0.000 0.299 99 G C -1.211 173.647 174.900 -0.070 0.000 1.442 99 G CA -0.617 44.448 45.100 -0.058 0.000 1.009 99 G HN 0.989 nan 8.290 nan 0.000 0.515 100 Q N 2.716 122.489 119.800 -0.046 0.000 2.296 100 Q HA 0.463 4.803 4.340 -0.001 0.000 0.257 100 Q C -0.565 175.405 176.000 -0.049 0.000 0.942 100 Q CA -0.223 55.552 55.803 -0.046 0.000 0.939 100 Q CB 0.776 29.504 28.738 -0.016 0.000 1.198 100 Q HN 0.486 nan 8.270 nan 0.000 0.429 101 M N 5.693 125.255 119.600 -0.063 0.000 2.114 101 M HA 0.370 4.850 4.480 -0.001 0.000 0.332 101 M C -1.093 175.179 176.300 -0.045 0.000 1.014 101 M CA -0.534 54.733 55.300 -0.055 0.000 0.956 101 M CB 1.324 33.883 32.600 -0.068 0.000 1.551 101 M HN 0.479 nan 8.290 nan 0.000 0.427 102 L N 5.628 126.833 121.223 -0.030 0.000 2.265 102 L HA 0.596 4.936 4.340 -0.001 0.000 0.289 102 L C -0.914 175.945 176.870 -0.018 0.000 1.033 102 L CA -0.452 54.376 54.840 -0.021 0.000 0.814 102 L CB 0.824 42.877 42.059 -0.011 0.000 1.203 102 L HN 0.623 nan 8.230 nan 0.000 0.423 103 L N 2.736 123.949 121.223 -0.017 0.000 2.346 103 L HA 0.589 4.929 4.340 -0.001 0.000 0.276 103 L C 0.439 177.309 176.870 0.000 0.000 1.006 103 L CA -0.629 54.205 54.840 -0.010 0.000 0.817 103 L CB 2.250 44.300 42.059 -0.014 0.000 1.272 103 L HN 0.557 nan 8.230 nan 0.000 0.421 104 T N -1.610 112.948 114.554 0.007 0.000 2.922 104 T HA 0.429 4.779 4.350 -0.001 0.000 0.285 104 T C 1.266 175.977 174.700 0.018 0.000 1.005 104 T CA 0.035 62.142 62.100 0.011 0.000 1.061 104 T CB 1.714 70.589 68.868 0.010 0.000 1.007 104 T HN 0.720 nan 8.240 nan 0.000 0.502 105 R N 1.379 121.888 120.500 0.016 0.000 2.119 105 R HA -0.001 4.338 4.340 -0.001 0.000 0.246 105 R C 2.741 179.055 176.300 0.023 0.000 1.146 105 R CA 2.670 58.782 56.100 0.020 0.000 0.962 105 R CB -1.881 28.427 30.300 0.013 0.000 0.863 105 R HN 1.082 nan 8.270 nan 0.000 0.442 106 A N 1.867 124.698 122.820 0.018 0.000 1.848 106 A HA -0.296 4.023 4.320 -0.001 0.000 0.217 106 A C 2.041 179.642 177.584 0.029 0.000 1.220 106 A CA 1.994 54.042 52.037 0.018 0.000 0.645 106 A CB -0.892 18.116 19.000 0.013 0.000 0.842 106 A HN 0.590 nan 8.150 nan 0.000 0.451 107 D N -0.874 119.544 120.400 0.030 0.000 2.315 107 D HA -0.216 4.424 4.640 -0.001 0.000 0.198 107 D C 1.672 178.018 176.300 0.077 0.000 1.010 107 D CA 1.666 55.690 54.000 0.041 0.000 0.911 107 D CB -0.282 40.535 40.800 0.028 0.000 0.897 107 D HN 0.349 nan 8.370 nan 0.000 0.455 108 M N -0.195 119.458 119.600 0.089 0.000 2.435 108 M HA 0.012 4.491 4.480 -0.001 0.000 0.265 108 M C 1.596 177.971 176.300 0.126 0.000 1.104 108 M CA 0.754 56.155 55.300 0.168 0.000 1.140 108 M CB -0.139 32.551 32.600 0.149 0.000 1.372 108 M HN -0.080 nan 8.290 nan 0.000 0.456 109 E N 0.385 120.612 120.200 0.045 0.000 2.318 109 E HA -0.037 4.313 4.350 -0.001 0.000 0.193 109 E C 0.193 176.787 176.600 -0.010 0.000 0.998 109 E CA 0.322 56.714 56.400 -0.013 0.000 0.859 109 E CB -0.343 29.347 29.700 -0.017 0.000 0.812 109 E HN 0.393 nan 8.360 nan 0.000 0.492 110 D N 1.114 121.531 120.400 0.027 0.000 2.349 110 D HA -0.005 4.634 4.640 -0.001 0.000 0.266 110 D C 0.850 177.189 176.300 0.064 0.000 1.293 110 D CA 0.050 54.070 54.000 0.033 0.000 0.926 110 D CB 0.503 41.324 40.800 0.035 0.000 1.090 110 D HN -0.209 nan 8.370 nan 0.000 0.502 111 R N 2.658 123.177 120.500 0.031 0.000 2.091 111 R HA -0.141 4.199 4.340 -0.001 0.000 0.238 111 R C 1.920 178.291 176.300 0.118 0.000 1.136 111 R CA 1.511 57.638 56.100 0.045 0.000 0.959 111 R CB -0.165 30.129 30.300 -0.010 0.000 0.856 111 R HN 0.639 nan 8.270 nan 0.000 0.437 112 E N 0.970 121.215 120.200 0.075 0.000 2.031 112 E HA -0.244 4.106 4.350 -0.001 0.000 0.193 112 E C 2.026 178.674 176.600 0.081 0.000 0.994 112 E CA 1.286 57.727 56.400 0.068 0.000 0.800 112 E CB 0.006 29.730 29.700 0.039 0.000 0.752 112 E HN 0.209 nan 8.360 nan 0.000 0.447 113 R N -0.632 119.913 120.500 0.076 0.000 2.117 113 R HA -0.170 4.169 4.340 -0.001 0.000 0.243 113 R C 2.336 178.688 176.300 0.086 0.000 1.143 113 R CA 1.597 57.734 56.100 0.062 0.000 0.968 113 R CB -0.423 29.908 30.300 0.052 0.000 0.863 113 R HN 0.264 nan 8.270 nan 0.000 0.444 114 F N 1.015 120.958 119.950 -0.011 0.000 2.069 114 F HA -0.229 4.298 4.527 -0.001 0.000 0.298 114 F C 1.789 177.581 175.800 -0.012 0.000 1.113 114 F CA 1.612 59.604 58.000 -0.012 0.000 1.214 114 F CB -0.221 38.773 39.000 -0.011 0.000 0.978 114 F HN -0.069 nan 8.300 nan 0.000 0.474 115 L N 0.012 121.333 121.223 0.164 0.000 2.046 115 L HA -0.262 4.078 4.340 -0.001 0.000 0.208 115 L C 2.232 179.070 176.870 -0.054 0.000 1.077 115 L CA 1.425 56.289 54.840 0.040 0.000 0.747 115 L CB -1.063 41.056 42.059 0.100 0.000 0.896 115 L HN 0.169 nan 8.230 nan 0.000 0.432 116 N N 0.386 119.071 118.700 -0.025 0.000 2.064 116 N HA -0.271 4.468 4.740 -0.001 0.000 0.200 116 N C 1.804 177.263 175.510 -0.085 0.000 1.028 116 N CA 2.080 55.105 53.050 -0.042 0.000 0.880 116 N CB -0.417 38.056 38.487 -0.024 0.000 1.062 116 N HN 0.378 nan 8.380 nan 0.000 0.454 117 A N 0.647 123.391 122.820 -0.126 0.000 1.902 117 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 117 A C 2.187 179.653 177.584 -0.196 0.000 1.181 117 A CA 1.595 53.536 52.037 -0.160 0.000 0.623 117 A CB -0.625 18.259 19.000 -0.194 0.000 0.818 117 A HN 0.321 nan 8.150 nan 0.000 0.443 118 R N -0.281 120.056 120.500 -0.271 0.000 2.096 118 R HA -0.220 4.119 4.340 -0.001 0.000 0.240 118 R C 1.315 177.537 176.300 -0.131 0.000 1.139 118 R CA 2.192 58.154 56.100 -0.229 0.000 0.952 118 R CB -0.483 29.679 30.300 -0.229 0.000 0.854 118 R HN 0.469 nan 8.270 nan 0.000 0.436 119 D N -0.776 119.564 120.400 -0.101 0.000 2.144 119 D HA -0.080 4.559 4.640 -0.001 0.000 0.200 119 D C 1.737 178.000 176.300 -0.062 0.000 0.978 119 D CA 1.530 55.491 54.000 -0.066 0.000 0.833 119 D CB -0.258 40.514 40.800 -0.048 0.000 0.961 119 D HN 0.272 nan 8.370 nan 0.000 0.470 120 T N 0.900 115.410 114.554 -0.072 0.000 2.851 120 T HA -0.048 4.301 4.350 -0.001 0.000 0.262 120 T C 1.895 176.554 174.700 -0.068 0.000 1.043 120 T CA 0.145 62.207 62.100 -0.064 0.000 1.140 120 T CB -0.130 68.699 68.868 -0.064 0.000 0.872 120 T HN -0.024 nan 8.240 nan 0.000 0.446 121 L N 1.525 122.697 121.223 -0.085 0.000 2.043 121 L HA -0.068 4.271 4.340 -0.001 0.000 0.212 121 L C 2.523 179.353 176.870 -0.067 0.000 1.075 121 L CA 1.711 56.500 54.840 -0.084 0.000 0.752 121 L CB -0.542 41.456 42.059 -0.102 0.000 0.891 121 L HN 0.177 nan 8.230 nan 0.000 0.432 122 R N -1.400 119.062 120.500 -0.063 0.000 2.119 122 R HA 0.054 4.393 4.340 -0.001 0.000 0.222 122 R C 2.177 178.454 176.300 -0.038 0.000 1.088 122 R CA 1.018 57.089 56.100 -0.047 0.000 0.984 122 R CB -0.591 29.682 30.300 -0.044 0.000 0.884 122 R HN 0.362 nan 8.270 nan 0.000 0.447 123 A N 2.072 124.869 122.820 -0.040 0.000 1.883 123 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 123 A C 2.291 179.857 177.584 -0.030 0.000 1.186 123 A CA 1.155 53.173 52.037 -0.032 0.000 0.624 123 A CB -0.675 18.305 19.000 -0.034 0.000 0.822 123 A HN 0.137 nan 8.150 nan 0.000 0.444 124 L N -0.693 120.507 121.223 -0.038 0.000 1.963 124 L HA -0.283 4.057 4.340 -0.001 0.000 0.220 124 L C 2.699 179.556 176.870 -0.022 0.000 1.076 124 L CA 1.895 56.714 54.840 -0.036 0.000 0.772 124 L CB -0.732 41.295 42.059 -0.053 0.000 0.892 124 L HN 0.416 nan 8.230 nan 0.000 0.435 125 L N -0.799 120.408 121.223 -0.027 0.000 2.012 125 L HA -0.269 4.070 4.340 -0.001 0.000 0.210 125 L C 2.311 179.176 176.870 -0.008 0.000 1.073 125 L CA 1.220 56.052 54.840 -0.013 0.000 0.748 125 L CB -0.838 41.208 42.059 -0.021 0.000 0.891 125 L HN 0.302 nan 8.230 nan 0.000 0.431 126 D N 0.322 120.712 120.400 -0.016 0.000 2.149 126 D HA -0.200 4.439 4.640 -0.001 0.000 0.194 126 D C 1.349 177.644 176.300 -0.007 0.000 1.001 126 D CA 1.320 55.311 54.000 -0.016 0.000 0.849 126 D CB -0.313 40.477 40.800 -0.017 0.000 0.939 126 D HN 0.417 nan 8.370 nan 0.000 0.449 127 N N 0.256 118.957 118.700 0.002 0.000 2.327 127 N HA 0.034 4.773 4.740 -0.001 0.000 0.231 127 N C -0.354 175.187 175.510 0.052 0.000 1.130 127 N CA -0.046 53.014 53.050 0.017 0.000 0.845 127 N CB 0.445 38.937 38.487 0.008 0.000 1.073 127 N HN 0.098 nan 8.380 nan 0.000 0.496 128 N N -0.751 117.982 118.700 0.056 0.000 2.863 128 N HA -0.156 4.584 4.740 -0.001 0.000 0.245 128 N C -0.773 174.861 175.510 0.207 0.000 1.001 128 N CA 0.545 53.678 53.050 0.140 0.000 0.901 128 N CB -0.872 37.701 38.487 0.143 0.000 1.124 128 N HN 0.018 nan 8.380 nan 0.000 0.582 129 V N 0.849 120.814 119.914 0.085 0.000 2.546 129 V HA 0.308 4.428 4.120 -0.001 0.000 0.284 129 V C 0.796 176.843 176.094 -0.079 0.000 1.050 129 V CA -0.690 61.617 62.300 0.011 0.000 0.981 129 V CB 1.742 33.565 31.823 -0.000 0.000 0.990 129 V HN -0.037 nan 8.190 nan 0.000 0.474 130 V N 7.610 127.380 119.914 -0.240 0.000 2.408 130 V HA 0.230 4.350 4.120 -0.001 0.000 0.267 130 V C -2.161 173.769 176.094 -0.273 0.000 1.047 130 V CA -1.470 60.628 62.300 -0.337 0.000 0.937 130 V CB 0.967 32.346 31.823 -0.739 0.000 0.999 130 V HN 0.785 nan 8.190 nan 0.000 0.472 131 P HA 0.287 nan 4.420 nan 0.000 0.279 131 P C -0.803 176.358 177.300 -0.231 0.000 1.239 131 P CA -0.225 62.770 63.100 -0.176 0.000 0.789 131 P CB 0.987 32.607 31.700 -0.133 0.000 0.933 132 V N 4.961 124.739 119.914 -0.227 0.000 2.357 132 V HA 0.338 4.458 4.120 -0.001 0.000 0.281 132 V C 0.138 176.107 176.094 -0.209 0.000 1.015 132 V CA -0.287 61.825 62.300 -0.312 0.000 0.827 132 V CB 0.537 32.136 31.823 -0.373 0.000 1.018 132 V HN 0.399 nan 8.190 nan 0.000 0.432 133 I N 4.190 124.649 120.570 -0.186 0.000 2.498 133 I HA 0.633 4.802 4.170 -0.001 0.000 0.301 133 I C -0.060 176.002 176.117 -0.092 0.000 0.984 133 I CA -0.319 60.910 61.300 -0.118 0.000 1.204 133 I CB 1.905 39.844 38.000 -0.102 0.000 1.362 133 I HN 0.537 nan 8.210 nan 0.000 0.471 134 N N 2.199 120.866 118.700 -0.055 0.000 2.598 134 N HA 0.203 4.942 4.740 -0.001 0.000 0.263 134 N C -1.096 174.405 175.510 -0.015 0.000 1.254 134 N CA -0.678 52.356 53.050 -0.027 0.000 0.863 134 N CB 1.618 40.100 38.487 -0.008 0.000 1.586 134 N HN 0.425 nan 8.380 nan 0.000 0.491 135 E N 0.301 120.498 120.200 -0.005 0.000 2.568 135 E HA -0.070 4.280 4.350 -0.001 0.000 0.262 135 E C -0.248 176.353 176.600 0.002 0.000 0.961 135 E CA 0.489 56.890 56.400 0.001 0.000 0.945 135 E CB 0.109 29.813 29.700 0.007 0.000 0.924 135 E HN 0.392 nan 8.360 nan 0.000 0.467 136 N N 3.919 122.620 118.700 0.002 0.000 3.178 136 N HA -0.005 4.735 4.740 -0.001 0.000 0.300 136 N C -0.461 175.053 175.510 0.006 0.000 1.242 136 N CA -0.001 53.051 53.050 0.003 0.000 1.192 136 N CB 0.007 38.494 38.487 0.001 0.000 1.463 136 N HN 0.368 nan 8.380 nan 0.000 0.539 137 D N 0.532 120.938 120.400 0.009 0.000 2.265 137 D HA -0.148 4.491 4.640 -0.001 0.000 0.208 137 D C 1.248 177.554 176.300 0.009 0.000 0.977 137 D CA 0.753 54.760 54.000 0.010 0.000 0.871 137 D CB 0.133 40.941 40.800 0.014 0.000 0.925 137 D HN 0.590 nan 8.370 nan 0.000 0.485 138 A N 0.144 122.969 122.820 0.008 0.000 2.167 138 A HA 0.058 4.377 4.320 -0.001 0.000 0.214 138 A C 2.207 179.795 177.584 0.007 0.000 1.151 138 A CA 0.516 52.557 52.037 0.008 0.000 0.735 138 A CB 0.259 19.263 19.000 0.007 0.000 0.802 138 A HN 0.153 nan 8.150 nan 0.000 0.467 139 V N -1.433 118.485 119.914 0.006 0.000 3.371 139 V HA 0.277 4.397 4.120 -0.001 0.000 0.246 139 V C 1.315 177.412 176.094 0.006 0.000 1.303 139 V CA 0.434 62.737 62.300 0.005 0.000 1.156 139 V CB 0.019 31.845 31.823 0.004 0.000 0.929 139 V HN 0.473 nan 8.190 nan 0.000 0.459 140 A N 1.434 124.258 122.820 0.007 0.000 2.526 140 A HA 0.210 4.530 4.320 -0.001 0.000 0.267 140 A C 1.747 179.335 177.584 0.007 0.000 1.095 140 A CA 0.787 52.828 52.037 0.007 0.000 0.775 140 A CB -0.169 18.835 19.000 0.008 0.000 1.036 140 A HN 0.644 nan 8.150 nan 0.000 0.510 141 T N 1.204 115.762 114.554 0.007 0.000 2.737 141 T HA 0.015 4.364 4.350 -0.001 0.000 0.269 141 T C 1.059 175.763 174.700 0.007 0.000 1.040 141 T CA 1.274 63.378 62.100 0.006 0.000 1.142 141 T CB -0.522 68.350 68.868 0.006 0.000 0.861 141 T HN 1.199 nan 8.240 nan 0.000 0.456 145 K N -0.452 119.955 120.400 0.012 0.000 1.932 145 K HA 1.154 5.474 4.320 -0.001 0.000 0.262 145 K C 0.837 177.443 176.600 0.011 0.000 0.987 145 K CA 1.133 57.428 56.287 0.014 0.000 1.217 145 K CB 0.255 32.764 32.500 0.015 0.000 2.659 145 K HN 2.700 nan 8.250 nan 0.000 0.982 146 V N -2.921 117.000 119.914 0.011 0.000 5.899 146 V HA 0.417 4.537 4.120 -0.001 0.000 0.938 146 V C 0.764 176.865 176.094 0.010 0.000 2.648 146 V CA 1.032 63.339 62.300 0.011 0.000 4.615 146 V CB -0.297 31.532 31.823 0.010 0.000 0.657 146 V HN 1.950 nan 8.190 nan 0.000 0.627 147 G N -0.046 108.759 108.800 0.009 0.000 3.715 147 G HA2 0.238 4.198 3.960 -0.001 0.000 0.228 147 G HA3 0.238 4.198 3.960 -0.001 0.000 0.228 147 G C -0.164 174.737 174.900 0.001 0.000 1.825 147 G CA 0.675 45.778 45.100 0.005 0.000 1.134 147 G HN 0.215 nan 8.290 nan 0.000 0.556 148 D N 0.598 121.001 120.400 0.004 0.000 2.087 148 D HA 0.052 4.691 4.640 -0.001 0.000 0.210 148 D C 1.928 178.228 176.300 -0.000 0.000 0.973 148 D CA 1.450 55.453 54.000 0.004 0.000 0.882 148 D CB -0.042 40.762 40.800 0.007 0.000 1.019 148 D HN 0.396 nan 8.370 nan 0.000 0.450 149 N N -1.503 117.196 118.700 -0.002 0.000 2.356 149 N HA -0.216 4.524 4.740 -0.001 0.000 0.217 149 N C 0.673 176.177 175.510 -0.009 0.000 0.296 149 N CA 1.921 54.970 53.050 -0.003 0.000 4.166 149 N CB -1.163 37.327 38.487 0.006 0.000 0.821 149 N HN 0.076 nan 8.380 nan 0.000 0.229 150 D N -0.600 119.793 120.400 -0.010 0.000 2.117 150 D HA -0.041 4.598 4.640 -0.001 0.000 0.198 150 D C 1.643 177.925 176.300 -0.030 0.000 0.982 150 D CA 1.460 55.445 54.000 -0.024 0.000 0.828 150 D CB -0.469 40.314 40.800 -0.027 0.000 0.967 150 D HN 0.539 nan 8.370 nan 0.000 0.464 151 N N 0.019 118.707 118.700 -0.020 0.000 2.173 151 N HA -0.111 4.628 4.740 -0.001 0.000 0.184 151 N C 1.756 177.262 175.510 -0.007 0.000 1.025 151 N CA 0.443 53.483 53.050 -0.016 0.000 0.852 151 N CB -0.307 38.175 38.487 -0.009 0.000 0.998 151 N HN -0.005 nan 8.380 nan 0.000 0.427 152 L N 0.951 122.172 121.223 -0.003 0.000 2.051 152 L HA -0.208 4.131 4.340 -0.001 0.000 0.214 152 L C 2.268 179.130 176.870 -0.013 0.000 1.076 152 L CA 2.489 57.328 54.840 -0.002 0.000 0.758 152 L CB -1.424 40.632 42.059 -0.006 0.000 0.890 152 L HN 0.465 nan 8.230 nan 0.000 0.433 153 S N -0.668 115.019 115.700 -0.022 0.000 2.368 153 S HA -0.120 4.349 4.470 -0.001 0.000 0.225 153 S C 2.109 176.692 174.600 -0.029 0.000 1.030 153 S CA 0.943 59.124 58.200 -0.031 0.000 0.999 153 S CB -1.021 62.159 63.200 -0.034 0.000 0.844 153 S HN 0.569 nan 8.310 nan 0.000 0.459 154 A N 1.806 124.610 122.820 -0.026 0.000 1.969 154 A HA 0.224 4.543 4.320 -0.001 0.000 0.218 154 A C 2.301 179.888 177.584 0.005 0.000 1.169 154 A CA 1.106 53.130 52.037 -0.022 0.000 0.635 154 A CB -0.722 18.258 19.000 -0.034 0.000 0.810 154 A HN 0.558 nan 8.150 nan 0.000 0.445 155 L N -0.738 120.498 121.223 0.023 0.000 1.976 155 L HA -0.209 4.131 4.340 -0.001 0.000 0.209 155 L C 3.133 180.011 176.870 0.012 0.000 1.071 155 L CA 1.230 56.108 54.840 0.065 0.000 0.746 155 L CB -0.882 41.241 42.059 0.107 0.000 0.890 155 L HN 0.417 nan 8.230 nan 0.000 0.432 156 A N 0.258 123.063 122.820 -0.026 0.000 1.971 156 A HA -0.328 3.992 4.320 -0.001 0.000 0.222 156 A C 2.487 180.039 177.584 -0.054 0.000 1.182 156 A CA 2.327 54.327 52.037 -0.062 0.000 0.649 156 A CB -0.835 18.127 19.000 -0.063 0.000 0.818 156 A HN 0.504 nan 8.150 nan 0.000 0.458 157 A N -0.561 122.239 122.820 -0.033 0.000 1.902 157 A HA -0.049 4.271 4.320 -0.001 0.000 0.217 157 A C 2.157 179.730 177.584 -0.018 0.000 1.181 157 A CA 1.514 53.534 52.037 -0.028 0.000 0.623 157 A CB -0.516 18.470 19.000 -0.022 0.000 0.818 157 A HN 0.518 nan 8.150 nan 0.000 0.443 158 I N -0.764 119.807 120.570 0.001 0.000 2.133 158 I HA -0.243 3.926 4.170 -0.001 0.000 0.238 158 I C 2.290 178.399 176.117 -0.012 0.000 1.074 158 I CA 1.151 62.466 61.300 0.026 0.000 1.342 158 I CB -0.335 37.722 38.000 0.094 0.000 1.053 158 I HN 0.240 nan 8.210 nan 0.000 0.404 159 L N 0.709 121.885 121.223 -0.078 0.000 2.042 159 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 159 L C 2.364 179.160 176.870 -0.123 0.000 1.076 159 L CA 2.024 56.750 54.840 -0.190 0.000 0.749 159 L CB -0.952 40.906 42.059 -0.335 0.000 0.893 159 L HN 0.229 nan 8.230 nan 0.000 0.432 160 A N -0.590 122.175 122.820 -0.092 0.000 2.259 160 A HA 0.383 4.703 4.320 -0.001 0.000 0.208 160 A C 1.580 179.137 177.584 -0.044 0.000 1.201 160 A CA 0.522 52.517 52.037 -0.070 0.000 0.824 160 A CB -1.017 17.943 19.000 -0.067 0.000 0.838 160 A HN 0.498 nan 8.150 nan 0.000 0.485 161 G N -0.769 108.011 108.800 -0.033 0.000 2.350 161 G HA2 0.091 4.050 3.960 -0.001 0.000 0.298 161 G HA3 0.091 4.050 3.960 -0.001 0.000 0.298 161 G C 0.326 175.218 174.900 -0.013 0.000 1.037 161 G CA 0.397 45.487 45.100 -0.016 0.000 1.074 161 G HN 1.537 nan 8.290 nan 0.000 0.511 162 A N -0.423 122.388 122.820 -0.015 0.000 2.371 162 A HA 0.595 4.914 4.320 -0.001 0.000 0.257 162 A C 1.185 178.764 177.584 -0.008 0.000 1.089 162 A CA 0.389 52.417 52.037 -0.015 0.000 0.794 162 A CB 0.474 19.461 19.000 -0.021 0.000 1.029 162 A HN 0.350 nan 8.150 nan 0.000 0.488 163 D N 0.436 120.830 120.400 -0.010 0.000 2.271 163 D HA 0.065 4.705 4.640 -0.001 0.000 0.206 163 D C 0.100 176.390 176.300 -0.017 0.000 0.967 163 D CA 1.230 55.225 54.000 -0.009 0.000 0.867 163 D CB 0.345 41.140 40.800 -0.009 0.000 0.960 163 D HN 0.514 nan 8.370 nan 0.000 0.509 164 K N 0.121 120.506 120.400 -0.026 0.000 2.527 164 K HA 0.434 4.754 4.320 -0.001 0.000 0.260 164 K C -1.628 174.953 176.600 -0.031 0.000 0.937 164 K CA -0.751 55.517 56.287 -0.031 0.000 0.826 164 K CB 2.940 35.414 32.500 -0.043 0.000 1.359 164 K HN -0.162 nan 8.250 nan 0.000 0.434 165 L N 3.369 124.573 121.223 -0.030 0.000 2.349 165 L HA 0.537 4.876 4.340 -0.001 0.000 0.278 165 L C -1.799 175.054 176.870 -0.029 0.000 0.996 165 L CA -0.773 54.047 54.840 -0.033 0.000 0.825 165 L CB 1.349 43.384 42.059 -0.041 0.000 1.243 165 L HN 0.538 nan 8.230 nan 0.000 0.412 166 L N 6.343 127.552 121.223 -0.023 0.000 2.298 166 L HA 0.538 4.878 4.340 -0.001 0.000 0.284 166 L C -1.399 175.467 176.870 -0.006 0.000 1.013 166 L CA -0.170 54.663 54.840 -0.012 0.000 0.824 166 L CB 1.266 43.319 42.059 -0.009 0.000 1.221 166 L HN 0.604 nan 8.230 nan 0.000 0.418 167 L N 6.823 128.044 121.223 -0.002 0.000 2.314 167 L HA 0.364 4.704 4.340 -0.001 0.000 0.275 167 L C -0.442 176.441 176.870 0.022 0.000 1.068 167 L CA -0.339 54.501 54.840 0.000 0.000 0.894 167 L CB 0.577 42.623 42.059 -0.021 0.000 1.275 167 L HN 0.507 nan 8.230 nan 0.000 0.432 168 L N 2.685 123.928 121.223 0.032 0.000 2.369 168 L HA 0.270 4.610 4.340 -0.001 0.000 0.279 168 L C 0.589 177.490 176.870 0.052 0.000 1.108 168 L CA 0.447 55.315 54.840 0.046 0.000 0.852 168 L CB 1.100 43.194 42.059 0.059 0.000 1.169 168 L HN 0.522 nan 8.230 nan 0.000 0.452 169 T N -0.065 114.521 114.554 0.054 0.000 2.724 169 T HA 0.242 4.591 4.350 -0.001 0.000 0.274 169 T C -0.031 174.708 174.700 0.065 0.000 0.984 169 T CA -0.517 61.618 62.100 0.058 0.000 1.024 169 T CB 1.463 70.366 68.868 0.058 0.000 1.320 169 T HN 0.721 nan 8.240 nan 0.000 0.555 170 D N 0.044 120.483 120.400 0.065 0.000 2.395 170 D HA 0.212 4.852 4.640 -0.001 0.000 0.226 170 D C 0.238 176.585 176.300 0.078 0.000 1.146 170 D CA -0.222 53.818 54.000 0.066 0.000 0.830 170 D CB -0.138 40.694 40.800 0.053 0.000 0.958 170 D HN 0.620 nan 8.370 nan 0.000 0.501 171 Q N -1.375 118.484 119.800 0.098 0.000 2.626 171 Q HA 0.406 4.746 4.340 -0.001 0.000 0.300 171 Q C 0.074 176.158 176.000 0.139 0.000 0.988 171 Q CA -1.187 54.701 55.803 0.142 0.000 0.761 171 Q CB 1.134 29.992 28.738 0.199 0.000 1.494 171 Q HN -0.216 nan 8.270 nan 0.000 0.439 172 K N -0.167 120.344 120.400 0.185 0.000 2.366 172 K HA 0.199 4.519 4.320 -0.001 0.000 0.198 172 K C 0.557 177.144 176.600 -0.022 0.000 1.044 172 K CA 1.045 57.382 56.287 0.083 0.000 0.973 172 K CB 0.262 32.829 32.500 0.111 0.000 0.767 172 K HN 0.695 nan 8.250 nan 0.000 0.475 173 G N 0.812 109.570 108.800 -0.070 0.000 2.566 173 G HA2 0.177 4.137 3.960 -0.001 0.000 0.138 173 G HA3 0.177 4.137 3.960 -0.001 0.000 0.138 173 G C -2.141 172.657 174.900 -0.169 0.000 1.133 173 G CA -0.832 44.188 45.100 -0.133 0.000 1.037 173 G HN 0.020 nan 8.290 nan 0.000 0.491 174 L N 0.564 121.632 121.223 -0.260 0.000 2.329 174 L HA 0.860 5.200 4.340 -0.001 0.000 0.279 174 L C -1.363 175.311 176.870 -0.327 0.000 1.014 174 L CA -0.927 53.823 54.840 -0.149 0.000 0.814 174 L CB 1.442 43.496 42.059 -0.008 0.000 1.257 174 L HN 0.543 nan 8.230 nan 0.000 0.424 175 Y N 1.004 121.317 120.300 0.022 0.000 2.528 175 Y HA 0.311 4.860 4.550 -0.000 0.000 0.335 175 Y C 1.597 177.504 175.900 0.012 0.000 1.093 175 Y CA 0.073 58.180 58.100 0.012 0.000 1.134 175 Y CB 1.865 40.333 38.460 0.015 0.000 1.253 175 Y HN 0.736 nan 8.280 nan 0.000 0.478 176 T N -1.273 113.389 114.554 0.181 0.000 3.007 176 T HA 0.388 4.738 4.350 -0.001 0.000 0.270 176 T C 0.448 175.206 174.700 0.097 0.000 1.107 176 T CA 0.850 63.013 62.100 0.104 0.000 1.118 176 T CB -0.175 68.739 68.868 0.077 0.000 0.889 176 T HN 0.733 nan 8.240 nan 0.000 0.506 177 A N 0.142 123.034 122.820 0.119 0.000 2.566 177 A HA 0.475 4.795 4.320 -0.001 0.000 0.290 177 A C -1.404 176.208 177.584 0.047 0.000 1.071 177 A CA -0.766 51.315 52.037 0.073 0.000 0.658 177 A CB 0.208 19.232 19.000 0.040 0.000 1.285 177 A HN 0.092 nan 8.150 nan 0.000 0.427 178 D N 1.368 121.777 120.400 0.015 0.000 2.661 178 D HA 0.041 4.680 4.640 -0.001 0.000 0.244 178 D C -1.168 175.066 176.300 -0.109 0.000 1.196 178 D CA -0.226 53.755 54.000 -0.032 0.000 0.881 178 D CB 0.925 41.715 40.800 -0.018 0.000 1.141 178 D HN 0.207 nan 8.370 nan 0.000 0.530 179 P HA -0.078 nan 4.420 nan 0.000 0.226 179 P C 1.387 178.563 177.300 -0.208 0.000 1.161 179 P CA 0.815 63.704 63.100 -0.351 0.000 0.804 179 P CB 0.175 31.381 31.700 -0.824 0.000 0.829 180 R N 1.346 121.752 120.500 -0.157 0.000 2.091 180 R HA -0.078 4.261 4.340 -0.001 0.000 0.238 180 R C 2.125 178.385 176.300 -0.066 0.000 1.136 180 R CA 2.254 58.298 56.100 -0.094 0.000 0.959 180 R CB -2.238 28.023 30.300 -0.066 0.000 0.856 180 R HN 0.524 nan 8.270 nan 0.000 0.437 181 S N -0.834 114.831 115.700 -0.058 0.000 2.552 181 S HA 0.301 4.770 4.470 -0.001 0.000 0.246 181 S C -0.142 174.435 174.600 -0.038 0.000 1.019 181 S CA -0.489 57.688 58.200 -0.039 0.000 1.045 181 S CB -0.264 62.921 63.200 -0.026 0.000 0.784 181 S HN 0.490 nan 8.310 nan 0.000 0.453 182 N N 1.792 120.460 118.700 -0.053 0.000 2.616 182 N HA 0.303 5.043 4.740 -0.001 0.000 0.281 182 N C -2.686 172.797 175.510 -0.046 0.000 1.145 182 N CA -1.238 51.786 53.050 -0.043 0.000 0.919 182 N CB 2.262 40.726 38.487 -0.038 0.000 1.509 182 N HN -0.005 nan 8.380 nan 0.000 0.537 183 P HA -0.028 nan 4.420 nan 0.000 0.237 183 P C 0.601 177.899 177.300 -0.004 0.000 1.178 183 P CA 0.842 63.932 63.100 -0.017 0.000 0.766 183 P CB 0.829 32.524 31.700 -0.010 0.000 0.876 184 Q N 0.445 120.244 119.800 -0.001 0.000 2.178 184 Q HA 0.168 4.508 4.340 -0.001 0.000 0.195 184 Q C 1.191 177.212 176.000 0.035 0.000 0.960 184 Q CA 0.392 56.204 55.803 0.015 0.000 0.843 184 Q CB -1.260 27.486 28.738 0.015 0.000 0.927 184 Q HN 0.159 nan 8.270 nan 0.000 0.487 185 A N 3.610 126.450 122.820 0.034 0.000 2.570 185 A HA -0.123 4.197 4.320 -0.001 0.000 0.274 185 A C -0.036 177.655 177.584 0.178 0.000 0.943 185 A CA 0.524 52.616 52.037 0.092 0.000 0.983 185 A CB -0.235 18.761 19.000 -0.008 0.000 0.802 185 A HN 0.074 nan 8.150 nan 0.000 0.456 186 E N 1.726 122.039 120.200 0.189 0.000 2.283 186 E HA 0.403 4.753 4.350 -0.001 0.000 0.271 186 E C -0.297 176.411 176.600 0.180 0.000 1.031 186 E CA -0.992 55.507 56.400 0.164 0.000 0.868 186 E CB 1.221 30.959 29.700 0.063 0.000 1.094 186 E HN 0.586 nan 8.360 nan 0.000 0.401 187 L N 2.388 123.626 121.223 0.026 0.000 2.313 187 L HA 0.244 4.584 4.340 -0.001 0.000 0.282 187 L C -0.343 176.400 176.870 -0.212 0.000 1.092 187 L CA 0.042 54.672 54.840 -0.350 0.000 0.831 187 L CB 0.099 41.980 42.059 -0.296 0.000 1.159 187 L HN 0.432 nan 8.230 nan 0.000 0.442 188 I N 6.229 126.646 120.570 -0.255 0.000 2.347 188 I HA 0.064 4.234 4.170 -0.001 0.000 0.294 188 I C 1.220 177.213 176.117 -0.207 0.000 1.090 188 I CA -0.084 61.107 61.300 -0.181 0.000 1.314 188 I CB 0.776 38.667 38.000 -0.182 0.000 1.423 188 I HN 0.798 nan 8.210 nan 0.000 0.503 189 K N 4.590 124.902 120.400 -0.147 0.000 2.001 189 K HA -0.084 4.236 4.320 -0.001 0.000 0.208 189 K C -0.145 176.353 176.600 -0.170 0.000 1.048 189 K CA 1.342 57.550 56.287 -0.132 0.000 0.932 189 K CB 0.256 32.714 32.500 -0.071 0.000 0.715 189 K HN 0.607 nan 8.250 nan 0.000 0.437 190 D N -0.732 119.568 120.400 -0.167 0.000 2.340 190 D HA 0.385 5.025 4.640 -0.001 0.000 0.240 190 D C -1.564 174.480 176.300 -0.426 0.000 1.001 190 D CA -0.607 53.238 54.000 -0.259 0.000 0.888 190 D CB 2.653 43.362 40.800 -0.152 0.000 1.310 190 D HN -0.160 nan 8.370 nan 0.000 0.474 191 V N 1.472 121.002 119.914 -0.640 0.000 2.925 191 V HA 0.373 4.492 4.120 -0.001 0.000 0.311 191 V C -1.477 174.214 176.094 -0.672 0.000 1.104 191 V CA -0.787 61.170 62.300 -0.572 0.000 0.954 191 V CB 1.678 33.072 31.823 -0.714 0.000 1.022 191 V HN 0.506 nan 8.190 nan 0.000 0.427 192 Y N 2.170 122.462 120.300 -0.013 0.000 2.712 192 Y HA 0.669 5.219 4.550 -0.001 0.000 0.328 192 Y C 0.824 176.768 175.900 0.074 0.000 0.995 192 Y CA -0.119 57.998 58.100 0.028 0.000 1.283 192 Y CB 1.338 39.764 38.460 -0.055 0.000 1.092 192 Y HN 0.994 nan 8.280 nan 0.000 0.519 193 G N 1.493 110.424 108.800 0.217 0.000 2.825 193 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.684 193 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.684 193 G C 0.776 175.786 174.900 0.184 0.000 1.528 193 G CA -0.125 45.089 45.100 0.190 0.000 0.963 193 G HN 0.798 nan 8.290 nan 0.000 0.577 194 I N 0.190 120.852 120.570 0.153 0.000 2.151 194 I HA -0.197 3.973 4.170 -0.001 0.000 0.243 194 I C 2.346 178.530 176.117 0.112 0.000 1.080 194 I CA 2.511 63.895 61.300 0.139 0.000 1.339 194 I CB -0.122 37.927 38.000 0.082 0.000 1.039 194 I HN 0.661 nan 8.210 nan 0.000 0.409 195 D N 0.650 121.103 120.400 0.088 0.000 2.133 195 D HA -0.266 4.373 4.640 -0.001 0.000 0.195 195 D C 1.776 178.121 176.300 0.075 0.000 0.997 195 D CA 1.710 55.752 54.000 0.070 0.000 0.840 195 D CB -0.408 40.425 40.800 0.055 0.000 0.947 195 D HN 0.489 nan 8.370 nan 0.000 0.452 196 D N -0.107 120.350 120.400 0.095 0.000 2.117 196 D HA -0.067 4.572 4.640 -0.001 0.000 0.198 196 D C 1.908 178.252 176.300 0.073 0.000 0.982 196 D CA 1.480 55.536 54.000 0.094 0.000 0.828 196 D CB -0.160 40.728 40.800 0.147 0.000 0.967 196 D HN 0.100 nan 8.370 nan 0.000 0.464 197 A N 0.534 123.408 122.820 0.090 0.000 1.849 197 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 197 A C 2.476 180.106 177.584 0.077 0.000 1.202 197 A CA 1.847 53.938 52.037 0.090 0.000 0.629 197 A CB -1.212 17.912 19.000 0.208 0.000 0.834 197 A HN 0.373 nan 8.150 nan 0.000 0.447 198 L N -0.850 120.421 121.223 0.080 0.000 2.081 198 L HA -0.278 4.061 4.340 -0.001 0.000 0.212 198 L C 3.301 180.200 176.870 0.048 0.000 1.080 198 L CA 1.817 56.693 54.840 0.062 0.000 0.754 198 L CB -0.943 41.149 42.059 0.055 0.000 0.893 198 L HN 0.588 nan 8.230 nan 0.000 0.433 199 R N 0.470 120.997 120.500 0.046 0.000 2.066 199 R HA 0.011 4.351 4.340 -0.001 0.000 0.232 199 R C 2.380 178.699 176.300 0.033 0.000 1.131 199 R CA 1.484 57.606 56.100 0.036 0.000 0.955 199 R CB -1.704 28.616 30.300 0.034 0.000 0.851 199 R HN 0.458 nan 8.270 nan 0.000 0.432 200 A N 1.155 123.994 122.820 0.033 0.000 2.076 200 A HA 0.043 4.363 4.320 -0.001 0.000 0.220 200 A C 2.106 179.707 177.584 0.029 0.000 1.160 200 A CA 1.541 53.593 52.037 0.024 0.000 0.653 200 A CB -0.511 18.493 19.000 0.007 0.000 0.801 200 A HN 0.995 nan 8.150 nan 0.000 0.455 201 I N -4.784 115.808 120.570 0.038 0.000 3.974 201 I HA 0.611 4.781 4.170 -0.001 0.000 0.334 201 I C 0.708 176.851 176.117 0.042 0.000 1.437 201 I CA -0.140 61.187 61.300 0.046 0.000 1.113 201 I CB 0.176 38.211 38.000 0.058 0.000 1.063 201 I HN 0.120 nan 8.210 nan 0.000 0.400 213 G N 1.074 109.893 108.800 0.031 0.000 2.175 213 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.265 213 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.265 213 G C 1.269 176.186 174.900 0.028 0.000 0.979 213 G CA 1.303 46.419 45.100 0.027 0.000 0.663 213 G HN 1.199 nan 8.290 nan 0.000 0.533 214 M N 1.651 121.274 119.600 0.039 0.000 2.557 214 M HA 0.138 4.618 4.480 -0.001 0.000 0.259 214 M C 2.453 178.774 176.300 0.035 0.000 1.086 214 M CA 2.092 57.421 55.300 0.048 0.000 1.096 214 M CB -0.204 32.440 32.600 0.073 0.000 1.424 214 M HN 0.630 nan 8.290 nan 0.000 0.488 215 S N -1.819 113.896 115.700 0.025 0.000 2.362 215 S HA -0.086 4.383 4.470 -0.001 0.000 0.221 215 S C 1.906 176.503 174.600 -0.005 0.000 1.032 215 S CA 1.250 59.459 58.200 0.017 0.000 0.973 215 S CB -1.450 61.761 63.200 0.018 0.000 0.849 215 S HN 0.602 nan 8.310 nan 0.000 0.465 216 T N 0.160 114.709 114.554 -0.008 0.000 2.962 216 T HA 0.106 4.455 4.350 -0.001 0.000 0.270 216 T C 1.567 176.238 174.700 -0.049 0.000 1.088 216 T CA 1.072 63.159 62.100 -0.022 0.000 1.127 216 T CB -0.360 68.500 68.868 -0.012 0.000 0.883 216 T HN 0.393 nan 8.240 nan 0.000 0.493 217 K N 0.657 121.026 120.400 -0.052 0.000 2.116 217 K HA 0.281 4.600 4.320 -0.001 0.000 0.203 217 K C 2.171 178.651 176.600 -0.199 0.000 1.052 217 K CA 0.612 56.838 56.287 -0.102 0.000 0.952 217 K CB -0.282 32.182 32.500 -0.059 0.000 0.729 217 K HN 0.267 nan 8.250 nan 0.000 0.446 218 L N 1.070 122.214 121.223 -0.132 0.000 2.131 218 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 218 L C 2.776 179.558 176.870 -0.146 0.000 1.092 218 L CA 1.151 55.902 54.840 -0.148 0.000 0.759 218 L CB -0.337 41.722 42.059 -0.001 0.000 0.903 218 L HN 0.382 nan 8.230 nan 0.000 0.435 219 Q N 0.374 120.116 119.800 -0.097 0.000 1.990 219 Q HA -0.206 4.134 4.340 -0.001 0.000 0.200 219 Q C 2.274 178.216 176.000 -0.098 0.000 0.980 219 Q CA 1.868 57.628 55.803 -0.072 0.000 0.832 219 Q CB -0.071 28.642 28.738 -0.042 0.000 0.897 219 Q HN 0.462 nan 8.270 nan 0.000 0.427 220 A N 1.059 123.812 122.820 -0.112 0.000 1.948 220 A HA -0.170 4.149 4.320 -0.001 0.000 0.220 220 A C 2.280 179.764 177.584 -0.166 0.000 1.177 220 A CA 2.117 54.085 52.037 -0.115 0.000 0.636 220 A CB -0.888 18.049 19.000 -0.105 0.000 0.815 220 A HN 0.553 nan 8.150 nan 0.000 0.449 221 A N -0.561 122.081 122.820 -0.296 0.000 2.015 221 A HA -0.121 4.199 4.320 -0.001 0.000 0.219 221 A C 1.786 179.250 177.584 -0.200 0.000 1.163 221 A CA 2.020 53.812 52.037 -0.408 0.000 0.646 221 A CB -0.498 17.864 19.000 -1.063 0.000 0.806 221 A HN 0.572 nan 8.150 nan 0.000 0.448 222 D N -0.250 120.069 120.400 -0.136 0.000 2.087 222 D HA -0.110 4.529 4.640 -0.001 0.000 0.201 222 D C 1.888 178.171 176.300 -0.028 0.000 0.980 222 D CA 1.758 55.731 54.000 -0.046 0.000 0.849 222 D CB -0.245 40.535 40.800 -0.034 0.000 1.001 222 D HN 0.093 nan 8.370 nan 0.000 0.452 223 V N 0.888 120.781 119.914 -0.035 0.000 2.370 223 V HA -0.275 3.844 4.120 -0.001 0.000 0.252 223 V C 2.420 178.509 176.094 -0.009 0.000 1.068 223 V CA 2.115 64.404 62.300 -0.017 0.000 1.061 223 V CB -1.047 30.765 31.823 -0.018 0.000 0.656 223 V HN 0.367 nan 8.190 nan 0.000 0.455 224 A N -1.655 121.149 122.820 -0.026 0.000 1.943 224 A HA -0.101 4.218 4.320 -0.001 0.000 0.213 224 A C 2.230 179.815 177.584 0.001 0.000 1.181 224 A CA 1.374 53.401 52.037 -0.016 0.000 0.653 224 A CB -0.717 18.260 19.000 -0.039 0.000 0.833 224 A HN 0.569 nan 8.150 nan 0.000 0.451 225 C N -0.863 118.440 119.300 0.006 0.000 2.457 225 C HA 0.051 4.510 4.460 -0.001 0.000 0.278 225 C C 2.690 177.707 174.990 0.045 0.000 1.309 225 C CA 0.702 59.745 59.018 0.042 0.000 1.735 225 C CB -1.255 26.531 27.740 0.077 0.000 1.992 225 C HN 0.589 nan 8.230 nan 0.000 0.493 226 R N 1.112 121.632 120.500 0.034 0.000 2.159 226 R HA -0.080 4.260 4.340 -0.001 0.000 0.237 226 R C 1.727 178.044 176.300 0.028 0.000 1.131 226 R CA 1.373 57.492 56.100 0.032 0.000 0.982 226 R CB -0.228 30.085 30.300 0.022 0.000 0.868 226 R HN 0.515 nan 8.270 nan 0.000 0.453 227 A N -0.199 122.637 122.820 0.026 0.000 2.411 227 A HA 0.308 4.628 4.320 -0.001 0.000 0.251 227 A C 1.119 178.721 177.584 0.030 0.000 1.317 227 A CA 0.474 52.528 52.037 0.029 0.000 0.904 227 A CB -0.190 18.830 19.000 0.032 0.000 0.993 227 A HN 0.403 nan 8.150 nan 0.000 0.504 228 G N -0.686 108.134 108.800 0.034 0.000 2.162 228 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.260 228 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.260 228 G C 0.033 174.952 174.900 0.031 0.000 0.976 228 G CA 0.484 45.606 45.100 0.036 0.000 0.655 228 G HN 0.580 nan 8.290 nan 0.000 0.533 229 I N 1.500 122.086 120.570 0.026 0.000 2.354 229 I HA 0.279 4.449 4.170 -0.001 0.000 0.286 229 I C -0.428 175.696 176.117 0.011 0.000 1.007 229 I CA -1.070 60.237 61.300 0.013 0.000 1.167 229 I CB 1.214 39.215 38.000 0.003 0.000 1.320 229 I HN -0.126 nan 8.210 nan 0.000 0.458 230 D N 4.051 124.453 120.400 0.003 0.000 2.472 230 D HA 0.105 4.745 4.640 -0.001 0.000 0.237 230 D C 0.304 176.597 176.300 -0.012 0.000 1.141 230 D CA 0.700 54.693 54.000 -0.012 0.000 0.875 230 D CB 1.102 41.869 40.800 -0.054 0.000 1.192 230 D HN 0.532 nan 8.370 nan 0.000 0.450 231 T N 0.331 114.895 114.554 0.016 0.000 2.916 231 T HA 0.633 4.982 4.350 -0.001 0.000 0.298 231 T C -1.009 173.749 174.700 0.097 0.000 1.031 231 T CA -0.780 61.323 62.100 0.006 0.000 0.993 231 T CB 0.652 69.477 68.868 -0.071 0.000 1.045 231 T HN 0.116 nan 8.240 nan 0.000 0.454 232 I N 4.206 124.812 120.570 0.059 0.000 2.465 232 I HA 0.528 4.698 4.170 -0.001 0.000 0.291 232 I C -0.351 175.824 176.117 0.097 0.000 1.014 232 I CA -0.706 60.654 61.300 0.100 0.000 1.093 232 I CB 1.971 39.981 38.000 0.018 0.000 1.267 232 I HN 0.668 nan 8.210 nan 0.000 0.431 233 I N 5.415 126.087 120.570 0.170 0.000 2.336 233 I HA 0.763 4.933 4.170 -0.001 0.000 0.292 233 I C 0.084 176.235 176.117 0.056 0.000 0.991 233 I CA -0.139 61.227 61.300 0.111 0.000 1.227 233 I CB 1.177 39.281 38.000 0.173 0.000 1.366 233 I HN 0.728 nan 8.210 nan 0.000 0.466 234 A N 4.752 127.595 122.820 0.039 0.000 2.594 234 A HA 0.859 5.179 4.320 -0.001 0.000 0.291 234 A C -0.844 176.762 177.584 0.037 0.000 1.105 234 A CA -0.724 51.328 52.037 0.024 0.000 0.694 234 A CB 1.306 20.313 19.000 0.012 0.000 1.291 234 A HN 0.729 nan 8.150 nan 0.000 0.410 235 A N 0.110 122.953 122.820 0.038 0.000 2.454 235 A HA 0.489 4.809 4.320 -0.001 0.000 0.260 235 A C 1.350 178.961 177.584 0.045 0.000 1.106 235 A CA 0.355 52.422 52.037 0.049 0.000 0.780 235 A CB -0.196 18.835 19.000 0.052 0.000 1.044 235 A HN 1.982 nan 8.150 nan 0.000 0.498 236 G N 1.110 109.944 108.800 0.057 0.000 2.443 236 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.219 236 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.219 236 G C 1.544 176.477 174.900 0.055 0.000 1.131 236 G CA 1.213 46.350 45.100 0.061 0.000 0.775 236 G HN 1.182 nan 8.290 nan 0.000 0.547 237 S N -0.610 115.124 115.700 0.058 0.000 2.603 237 S HA 0.140 4.610 4.470 -0.001 0.000 0.220 237 S C 1.001 175.602 174.600 0.001 0.000 0.967 237 S CA -0.010 58.209 58.200 0.031 0.000 0.920 237 S CB -0.020 63.218 63.200 0.063 0.000 0.773 237 S HN 0.321 nan 8.310 nan 0.000 0.529 238 K N 3.068 123.474 120.400 0.011 0.000 2.378 238 K HA 0.237 4.557 4.320 -0.001 0.000 0.288 238 K C -2.661 173.934 176.600 -0.009 0.000 1.057 238 K CA -1.927 54.361 56.287 0.003 0.000 0.971 238 K CB 0.109 32.614 32.500 0.010 0.000 0.975 238 K HN 0.071 nan 8.250 nan 0.000 0.475 239 P HA -0.079 nan 4.420 nan 0.000 0.264 239 P C 0.406 177.697 177.300 -0.016 0.000 1.173 239 P CA 1.015 64.102 63.100 -0.023 0.000 0.761 239 P CB 0.495 32.183 31.700 -0.021 0.000 0.794 240 G N 1.660 110.450 108.800 -0.017 0.000 2.200 240 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.268 240 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.268 240 G C 1.107 176.000 174.900 -0.012 0.000 0.986 240 G CA 0.397 45.489 45.100 -0.014 0.000 0.677 240 G HN 0.525 nan 8.290 nan 0.000 0.532 241 V N 0.729 120.638 119.914 -0.010 0.000 2.252 241 V HA -0.264 3.856 4.120 -0.001 0.000 0.249 241 V C 2.716 178.803 176.094 -0.012 0.000 1.056 241 V CA 2.831 65.126 62.300 -0.007 0.000 1.022 241 V CB -0.343 31.480 31.823 0.001 0.000 0.641 241 V HN 0.597 nan 8.190 nan 0.000 0.445 242 I N 0.226 120.791 120.570 -0.009 0.000 2.179 242 I HA -0.149 4.020 4.170 -0.001 0.000 0.242 242 I C 2.634 178.732 176.117 -0.031 0.000 1.088 242 I CA 1.674 62.966 61.300 -0.014 0.000 1.357 242 I CB -1.278 36.721 38.000 -0.001 0.000 1.051 242 I HN 0.460 nan 8.210 nan 0.000 0.409 243 G N 0.700 109.484 108.800 -0.027 0.000 2.421 243 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.216 243 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.216 243 G C 1.239 176.116 174.900 -0.038 0.000 1.171 243 G CA 0.967 46.046 45.100 -0.035 0.000 0.775 243 G HN 0.277 nan 8.290 nan 0.000 0.543 244 D N 0.110 120.494 120.400 -0.026 0.000 2.158 244 D HA -0.110 4.530 4.640 -0.001 0.000 0.197 244 D C 2.687 178.966 176.300 -0.035 0.000 0.995 244 D CA 0.713 54.698 54.000 -0.025 0.000 0.846 244 D CB -0.396 40.393 40.800 -0.019 0.000 0.941 244 D HN 0.202 nan 8.370 nan 0.000 0.456 245 V N 0.442 120.332 119.914 -0.040 0.000 2.358 245 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 245 V C 2.351 178.407 176.094 -0.062 0.000 1.047 245 V CA 1.189 63.461 62.300 -0.047 0.000 1.035 245 V CB -0.322 31.477 31.823 -0.040 0.000 0.658 245 V HN 0.129 nan 8.190 nan 0.000 0.452 246 M N 0.163 119.713 119.600 -0.083 0.000 2.089 246 M HA -0.235 4.244 4.480 -0.001 0.000 0.257 246 M C 1.915 178.166 176.300 -0.081 0.000 1.071 246 M CA 1.885 57.113 55.300 -0.120 0.000 1.096 246 M CB -0.620 31.856 32.600 -0.205 0.000 1.330 246 M HN 0.325 nan 8.290 nan 0.000 0.403 247 E N -1.119 119.047 120.200 -0.056 0.000 2.511 247 E HA 0.121 4.471 4.350 -0.001 0.000 0.196 247 E C 0.916 177.501 176.600 -0.025 0.000 1.066 247 E CA 0.412 56.794 56.400 -0.030 0.000 0.871 247 E CB -0.318 29.372 29.700 -0.017 0.000 0.863 247 E HN 0.749 nan 8.360 nan 0.000 0.520 248 G N 1.851 110.629 108.800 -0.037 0.000 2.203 248 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.263 248 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.263 248 G C 0.369 175.251 174.900 -0.029 0.000 1.012 248 G CA -0.023 45.055 45.100 -0.037 0.000 0.749 248 G HN 0.204 nan 8.290 nan 0.000 0.512 249 I N 0.834 121.388 120.570 -0.025 0.000 2.752 249 I HA 0.171 4.341 4.170 -0.001 0.000 0.287 249 I C 1.230 177.330 176.117 -0.027 0.000 1.188 249 I CA 0.314 61.602 61.300 -0.020 0.000 1.427 249 I CB 1.116 39.107 38.000 -0.016 0.000 1.365 249 I HN 0.247 nan 8.210 nan 0.000 0.585 250 S N 4.405 120.091 115.700 -0.024 0.000 2.523 250 S HA 0.332 4.802 4.470 -0.001 0.000 0.275 250 S C 0.477 175.058 174.600 -0.031 0.000 1.281 250 S CA -0.385 57.795 58.200 -0.033 0.000 1.050 250 S CB 0.884 64.067 63.200 -0.028 0.000 0.937 250 S HN 0.465 nan 8.310 nan 0.000 0.492 251 V N 3.734 123.624 119.914 -0.040 0.000 3.221 251 V HA 0.422 4.542 4.120 -0.001 0.000 0.254 251 V C 0.984 177.056 176.094 -0.036 0.000 1.586 251 V CA 0.801 63.082 62.300 -0.031 0.000 1.074 251 V CB 0.456 32.264 31.823 -0.025 0.000 0.912 251 V HN 0.937 nan 8.190 nan 0.000 0.426 252 G N -0.523 108.245 108.800 -0.054 0.000 3.008 252 G HA2 0.349 4.309 3.960 -0.001 0.000 0.148 252 G HA3 0.349 4.309 3.960 -0.001 0.000 0.148 252 G C -0.873 173.959 174.900 -0.113 0.000 1.184 252 G CA 0.303 45.361 45.100 -0.071 0.000 1.087 252 G HN -0.047 nan 8.290 nan 0.000 0.602 253 T N 1.492 115.978 114.554 -0.113 0.000 2.744 253 T HA 0.499 4.849 4.350 -0.001 0.000 0.291 253 T C -0.827 173.764 174.700 -0.182 0.000 0.957 253 T CA -0.080 61.893 62.100 -0.212 0.000 1.002 253 T CB 1.310 70.025 68.868 -0.256 0.000 0.919 253 T HN 0.444 nan 8.240 nan 0.000 0.468 254 L N 5.025 126.087 121.223 -0.269 0.000 2.257 254 L HA 0.550 4.890 4.340 -0.001 0.000 0.290 254 L C -1.307 175.352 176.870 -0.352 0.000 1.044 254 L CA -0.701 53.988 54.840 -0.251 0.000 0.810 254 L CB -0.226 41.640 42.059 -0.322 0.000 1.193 254 L HN 0.522 nan 8.230 nan 0.000 0.425 255 F N 4.994 124.830 119.950 -0.189 0.000 2.350 255 F HA 0.378 4.905 4.527 -0.001 0.000 0.365 255 F C 0.935 176.661 175.800 -0.122 0.000 1.122 255 F CA -0.438 57.490 58.000 -0.120 0.000 1.139 255 F CB 0.200 39.157 39.000 -0.072 0.000 1.220 255 F HN 0.468 nan 8.300 nan 0.000 0.499 256 H N 1.716 120.749 119.070 -0.063 0.000 2.771 256 H HA 0.356 4.912 4.556 -0.001 0.000 0.364 256 H C 0.211 175.584 175.328 0.073 0.000 1.133 256 H CA -0.404 55.644 56.048 0.000 0.000 1.423 256 H CB 0.982 30.746 29.762 0.003 0.000 1.425 256 H HN 0.673 nan 8.280 nan 0.000 0.606 257 A N 1.880 124.808 122.820 0.180 0.000 2.351 257 A HA 0.395 4.715 4.320 -0.001 0.000 0.257 257 A C 0.769 178.438 177.584 0.142 0.000 1.087 257 A CA -0.072 52.042 52.037 0.129 0.000 0.798 257 A CB 0.056 19.107 19.000 0.084 0.000 1.033 257 A HN 0.868 nan 8.150 nan 0.000 0.488 258 Q N 0.000 119.864 119.800 0.107 0.000 2.315 258 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 258 Q CA 0.000 55.856 55.803 0.089 0.000 1.022 258 Q CB 0.000 28.779 28.738 0.068 0.000 1.108 258 Q HN 0.000 nan 8.270 nan 0.000 0.481